Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152940/Gau-18047.inp" -scrdir="/scratch/webmo-13362/152940/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------ C5H9OF eq C1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 F 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52569 B2 1.38808 B3 1.43909 B4 1.52771 B5 1.53524 B6 1.09596 B7 1.09721 B8 1.0983 B9 1.09734 B10 1.0978 B11 1.09305 B12 1.40346 B13 1.09439 B14 1.09768 B15 1.09559 A1 113.44944 A2 114.22471 A3 111.7577 A4 110.63488 A5 110.39628 A6 109.06717 A7 109.80302 A8 111.12182 A9 109.01405 A10 104.96764 A11 107.7295 A12 112.82469 A13 107.68871 A14 109.01151 D1 55.87737 D2 -56.78041 D3 -53.18873 D4 174.1959 D5 -68.38939 D6 66.9935 D7 -174.48853 D8 65.86855 D9 -178.20866 D10 68.53759 D11 -173.64225 D12 67.31985 D13 -176.23819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 estimate D2E/DX2 ! ! R2 R(1,6) 1.5352 estimate D2E/DX2 ! ! R3 R(1,15) 1.0977 estimate D2E/DX2 ! ! R4 R(1,16) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.3881 estimate D2E/DX2 ! ! R6 R(2,13) 1.4035 estimate D2E/DX2 ! ! R7 R(2,14) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 1.4391 estimate D2E/DX2 ! ! R9 R(4,5) 1.5277 estimate D2E/DX2 ! ! R10 R(4,11) 1.0978 estimate D2E/DX2 ! ! R11 R(4,12) 1.0931 estimate D2E/DX2 ! ! R12 R(5,6) 1.536 estimate D2E/DX2 ! ! R13 R(5,9) 1.0983 estimate D2E/DX2 ! ! R14 R(5,10) 1.0973 estimate D2E/DX2 ! ! R15 R(6,7) 1.096 estimate D2E/DX2 ! ! R16 R(6,8) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.6349 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.6887 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.0115 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.2158 estimate D2E/DX2 ! ! A5 A(6,1,16) 111.576 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.5848 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4494 estimate D2E/DX2 ! ! A8 A(1,2,13) 107.7295 estimate D2E/DX2 ! ! A9 A(1,2,14) 112.8247 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.7756 estimate D2E/DX2 ! ! A11 A(3,2,14) 105.9146 estimate D2E/DX2 ! ! A12 A(13,2,14) 106.9535 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.2247 estimate D2E/DX2 ! ! A14 A(3,4,5) 111.7577 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.0141 estimate D2E/DX2 ! ! A16 A(3,4,12) 104.9676 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.6679 estimate D2E/DX2 ! ! A18 A(5,4,12) 111.8461 estimate D2E/DX2 ! ! A19 A(11,4,12) 108.3692 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.1028 estimate D2E/DX2 ! ! A21 A(4,5,9) 109.0618 estimate D2E/DX2 ! ! A22 A(4,5,10) 109.4134 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.803 estimate D2E/DX2 ! ! A24 A(6,5,10) 111.1218 estimate D2E/DX2 ! ! A25 A(9,5,10) 107.2738 estimate D2E/DX2 ! ! A26 A(1,6,5) 109.6978 estimate D2E/DX2 ! ! A27 A(1,6,7) 110.3963 estimate D2E/DX2 ! ! A28 A(1,6,8) 109.0672 estimate D2E/DX2 ! ! A29 A(5,6,7) 110.9495 estimate D2E/DX2 ! ! A30 A(5,6,8) 109.5757 estimate D2E/DX2 ! ! A31 A(7,6,8) 107.0996 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1887 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 68.5376 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -173.6423 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 67.3199 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -170.9538 estimate D2E/DX2 ! ! D6 D(15,1,2,14) -53.1337 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -176.2382 estimate D2E/DX2 ! ! D8 D(16,1,2,13) -54.5119 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 63.3083 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 51.6289 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 174.1959 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -68.3894 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -67.3612 estimate D2E/DX2 ! ! D14 D(15,1,6,7) 55.2059 estimate D2E/DX2 ! ! D15 D(15,1,6,8) 172.6206 estimate D2E/DX2 ! ! D16 D(16,1,6,5) 173.1781 estimate D2E/DX2 ! ! D17 D(16,1,6,7) -64.2549 estimate D2E/DX2 ! ! D18 D(16,1,6,8) 53.1598 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.8774 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -64.6997 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -179.8337 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -56.7804 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 65.8685 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -178.2087 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 54.8942 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -65.6473 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 177.2957 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -66.8061 estimate D2E/DX2 ! ! D29 D(11,4,5,9) 172.6523 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 55.5953 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 172.256 estimate D2E/DX2 ! ! D32 D(12,4,5,9) 51.7145 estimate D2E/DX2 ! ! D33 D(12,4,5,10) -65.3425 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -53.1009 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -175.339 estimate D2E/DX2 ! ! D36 D(4,5,6,8) 66.6069 estimate D2E/DX2 ! ! D37 D(9,5,6,1) 66.9935 estimate D2E/DX2 ! ! D38 D(9,5,6,7) -55.2446 estimate D2E/DX2 ! ! D39 D(9,5,6,8) -173.2987 estimate D2E/DX2 ! ! D40 D(10,5,6,1) -174.4885 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 63.2734 estimate D2E/DX2 ! ! D42 D(10,5,6,8) -54.7808 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 1.525691 3 8 0 1.273440 0.000000 2.078063 4 6 0 2.108118 1.086432 1.637645 5 6 0 2.248468 1.112126 0.116617 6 6 0 0.860871 1.150278 -0.541036 7 1 0 0.942418 1.085865 -1.632055 8 1 0 0.370621 2.104271 -0.309926 9 1 0 2.789922 0.213709 -0.208864 10 1 0 2.850422 1.980529 -0.179507 11 1 0 1.687391 2.031927 2.003965 12 1 0 3.069075 0.922529 2.132073 13 1 0 -0.702975 1.137044 1.953078 14 9 0 -0.511248 -0.869539 1.950220 15 1 0 0.403238 -0.964911 -0.333524 16 1 0 -1.033598 0.067960 -0.356898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 O 2.437210 1.388080 0.000000 4 C 2.882079 2.374243 1.439094 0.000000 5 C 2.511181 2.877137 2.456577 1.527705 0.000000 6 C 1.535238 2.517061 2.890160 2.511245 1.536030 7 H 2.175054 3.469671 3.879904 3.471282 2.182730 8 H 2.159021 2.816879 3.308403 2.801415 2.166241 9 H 2.805880 3.292114 2.752349 2.153160 1.098301 10 H 3.475576 3.867183 3.392048 2.156958 1.097344 11 H 3.315402 2.684169 2.074988 1.097799 2.173229 12 H 3.849157 3.261591 2.019475 1.093051 2.184354 13 H 2.366761 1.403461 2.283573 2.829188 3.476236 14 F 2.195639 1.094394 1.989360 3.283993 3.860716 15 H 1.097676 2.133151 2.739353 3.316645 2.814531 16 H 1.095591 2.148740 3.355008 3.858221 3.476558 6 7 8 9 10 6 C 0.000000 7 H 1.095958 0.000000 8 H 1.097205 1.764122 0.000000 9 H 2.169963 2.489859 3.072044 0.000000 10 H 2.185941 2.559453 2.486310 1.768100 0.000000 11 H 2.817351 3.830230 2.663308 3.068893 2.474436 12 H 3.474700 4.326431 3.826425 2.461775 2.551583 13 H 2.943873 3.945011 2.685018 4.210329 4.229186 14 F 3.488370 4.332372 3.837903 4.090574 4.894840 15 H 2.174054 2.486480 3.069446 2.664760 3.832499 16 H 2.189596 2.562577 2.473985 3.829160 4.333013 11 12 13 14 15 11 H 0.000000 12 H 1.776577 0.000000 13 H 2.552891 3.782382 0.000000 14 F 3.640798 4.007903 2.015724 0.000000 15 H 4.011726 4.092466 3.297040 2.461883 0.000000 16 H 4.103002 4.874134 2.566757 2.544513 1.769708 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.322190 1.278367 -0.178288 2 6 0 -1.054924 0.008656 0.244403 3 8 0 -0.446460 -1.155536 -0.204143 4 6 0 0.931399 -1.290741 0.188557 5 6 0 1.772231 -0.103500 -0.277646 6 6 0 1.156850 1.210059 0.227583 7 1 0 1.701583 2.075284 -0.167101 8 1 0 1.230757 1.253848 1.321420 9 1 0 1.809148 -0.099123 -1.375317 10 1 0 2.801978 -0.222021 0.082544 11 1 0 0.983428 -1.397626 1.279901 12 1 0 1.263727 -2.227808 -0.265562 13 1 0 -1.121217 0.000050 1.646271 14 9 0 -2.084723 -0.029823 -0.124013 15 1 0 -0.412579 1.368348 -1.268529 16 1 0 -0.822836 2.144695 0.267974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177861 2.5535750 1.7913812 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 343.6436487322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.02D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101353. 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) = -370.894802943 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0062 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.74020 -19.14703 -10.32293 -10.23091 -10.18777 Alpha occ. eigenvalues -- -10.18684 -10.18068 -1.38952 -1.03476 -0.80382 Alpha occ. eigenvalues -- -0.75508 -0.66883 -0.66347 -0.60234 -0.56381 Alpha occ. eigenvalues -- -0.55032 -0.52784 -0.46829 -0.44147 -0.43159 Alpha occ. eigenvalues -- -0.39946 -0.38770 -0.37087 -0.34279 -0.33970 Alpha occ. eigenvalues -- -0.31377 -0.30211 -0.24133 Alpha virt. eigenvalues -- 0.07736 0.09337 0.12915 0.13793 0.14818 Alpha virt. eigenvalues -- 0.15868 0.16776 0.17293 0.18009 0.18862 Alpha virt. eigenvalues -- 0.22514 0.23272 0.26031 0.27474 0.29101 Alpha virt. eigenvalues -- 0.35888 0.49818 0.52112 0.53207 0.54412 Alpha virt. eigenvalues -- 0.57154 0.58290 0.61209 0.64457 0.64549 Alpha virt. eigenvalues -- 0.65671 0.70956 0.72576 0.75736 0.79568 Alpha virt. eigenvalues -- 0.83025 0.84358 0.84848 0.87309 0.88469 Alpha virt. eigenvalues -- 0.90419 0.93729 0.94581 0.94985 0.97195 Alpha virt. eigenvalues -- 1.00501 1.04767 1.09523 1.18298 1.23502 Alpha virt. eigenvalues -- 1.28470 1.33462 1.35243 1.37586 1.39052 Alpha virt. eigenvalues -- 1.46374 1.48039 1.56443 1.60869 1.65024 Alpha virt. eigenvalues -- 1.69942 1.72586 1.75089 1.75572 1.82305 Alpha virt. eigenvalues -- 1.89592 1.90637 1.93212 1.96193 1.98070 Alpha virt. eigenvalues -- 2.01554 2.03096 2.10703 2.13148 2.17149 Alpha virt. eigenvalues -- 2.18641 2.21259 2.31357 2.33866 2.35208 Alpha virt. eigenvalues -- 2.38284 2.40976 2.44070 2.53001 2.54311 Alpha virt. eigenvalues -- 2.63304 2.70043 2.72873 2.78273 2.87728 Alpha virt. eigenvalues -- 2.91728 3.10876 3.38683 3.98666 4.17168 Alpha virt. eigenvalues -- 4.20658 4.40489 4.51951 4.56718 5.58345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350228 0.316548 -0.056019 -0.013102 -0.039815 0.322816 2 C 0.316548 4.431530 0.239958 -0.015290 -0.016964 -0.029062 3 O -0.056019 0.239958 8.302956 0.239641 -0.041494 -0.005479 4 C -0.013102 -0.015290 0.239641 4.826956 0.363427 -0.043416 5 C -0.039815 -0.016964 -0.041494 0.363427 5.071653 0.378006 6 C 0.322816 -0.029062 -0.005479 -0.043416 0.378006 5.042810 7 H -0.027057 0.002767 -0.000138 0.004631 -0.032269 0.370567 8 H -0.042616 -0.003207 -0.000732 -0.003864 -0.040209 0.373134 9 H -0.003351 -0.000707 0.001325 -0.036671 0.369523 -0.042395 10 H 0.004870 0.000570 0.002976 -0.027654 0.355025 -0.033096 11 H -0.001859 -0.006735 -0.039577 0.360324 -0.052799 -0.008074 12 H -0.000338 0.003211 -0.033717 0.380743 -0.035949 0.004867 13 H -0.092516 0.349331 -0.056940 -0.004483 -0.001157 -0.001139 14 F -0.056400 0.423687 -0.078786 0.002982 -0.000109 0.002959 15 H 0.326422 -0.018964 -0.001614 0.000444 -0.004819 -0.030523 16 H 0.343168 -0.018586 0.003802 0.000132 0.004839 -0.027796 7 8 9 10 11 12 1 C -0.027057 -0.042616 -0.003351 0.004870 -0.001859 -0.000338 2 C 0.002767 -0.003207 -0.000707 0.000570 -0.006735 0.003211 3 O -0.000138 -0.000732 0.001325 0.002976 -0.039577 -0.033717 4 C 0.004631 -0.003864 -0.036671 -0.027654 0.360324 0.380743 5 C -0.032269 -0.040209 0.369523 0.355025 -0.052799 -0.035949 6 C 0.370567 0.373134 -0.042395 -0.033096 -0.008074 0.004867 7 H 0.592034 -0.035834 -0.004378 -0.002242 -0.000116 -0.000167 8 H -0.035834 0.595307 0.005732 -0.003762 0.005538 -0.000085 9 H -0.004378 0.005732 0.595048 -0.032490 0.006151 -0.005987 10 H -0.002242 -0.003762 -0.032490 0.597865 -0.000003 0.000081 11 H -0.000116 0.005538 0.006151 -0.000003 0.627974 -0.039385 12 H -0.000167 -0.000085 -0.005987 0.000081 -0.039385 0.578665 13 H -0.000189 0.006987 0.000137 0.000086 0.013851 -0.000103 14 F -0.000047 -0.000033 -0.000024 0.000001 -0.000195 -0.000087 15 H -0.004939 0.006051 0.004643 0.000006 0.000312 -0.000046 16 H -0.002579 -0.004224 -0.000011 -0.000105 0.000073 0.000017 13 14 15 16 1 C -0.092516 -0.056400 0.326422 0.343168 2 C 0.349331 0.423687 -0.018964 -0.018586 3 O -0.056940 -0.078786 -0.001614 0.003802 4 C -0.004483 0.002982 0.000444 0.000132 5 C -0.001157 -0.000109 -0.004819 0.004839 6 C -0.001139 0.002959 -0.030523 -0.027796 7 H -0.000189 -0.000047 -0.004939 -0.002579 8 H 0.006987 -0.000033 0.006051 -0.004224 9 H 0.000137 -0.000024 0.004643 -0.000011 10 H 0.000086 0.000001 0.000006 -0.000105 11 H 0.013851 -0.000195 0.000312 0.000073 12 H -0.000103 -0.000087 -0.000046 0.000017 13 H 0.913456 -0.057611 0.006249 -0.000561 14 F -0.057611 8.762549 0.001795 0.001830 15 H 0.006249 0.001795 0.609187 -0.033528 16 H -0.000561 0.001830 -0.033528 0.589747 Mulliken charges: 1 1 C -0.330978 2 C 0.341913 3 O -0.476162 4 C -0.034800 5 C -0.276889 6 C -0.274178 7 H 0.139957 8 H 0.141817 9 H 0.143455 10 H 0.137872 11 H 0.134520 12 H 0.148280 13 H -0.075399 14 F -0.002512 15 H 0.139322 16 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047874 2 C 0.266514 3 O -0.476162 4 C 0.248000 5 C 0.004439 6 C 0.007596 14 F -0.002512 Electronic spatial extent (au): = 703.9273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3678 Y= 0.9834 Z= -0.1868 Tot= 1.6949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3860 YY= -42.2252 ZZ= -43.0968 XY= -2.3127 XZ= 0.4198 YZ= -0.6033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8500 YY= 0.0108 ZZ= -0.8608 XY= -2.3127 XZ= 0.4198 YZ= -0.6033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2521 YYY= -4.2621 ZZZ= -6.6396 XYY= -2.9085 XXY= -2.1228 XXZ= -1.4103 XZZ= -4.2613 YZZ= -1.3395 YYZ= -0.8148 XYZ= 0.0658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -451.1816 YYYY= -308.8035 ZZZZ= -102.4804 XXXY= 0.7760 XXXZ= 6.4240 YYYX= -4.8239 YYYZ= 2.4063 ZZZX= 7.8520 ZZZY= 0.2949 XXYY= -125.7279 XXZZ= -93.5573 YYZZ= -69.1435 XXYZ= 0.0687 YYXZ= -0.6637 ZZXY= 0.0763 N-N= 3.436436487322D+02 E-N=-1.555610556622D+03 KE= 3.685947897375D+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 0.006412924 0.013989858 -0.010221435 2 6 0.156822245 0.380642130 -0.143891370 3 8 0.030068995 0.022381071 -0.004240483 4 6 -0.000862671 -0.007446312 0.004127361 5 6 -0.000573215 0.000176485 -0.000509641 6 6 -0.000143079 -0.002277130 -0.002181826 7 1 0.000286796 0.000876278 -0.000152703 8 1 -0.000115461 0.000869506 0.000077666 9 1 -0.000084185 0.000185163 0.000160137 10 1 -0.000093391 0.000116332 -0.000035078 11 1 -0.001342061 0.001826662 0.000320281 12 1 0.000626171 0.001002142 -0.000187465 13 1 0.037171924 -0.038980413 -0.022731583 14 9 -0.228344675 -0.371523841 0.177732630 15 1 0.000863909 -0.001832853 0.001358528 16 1 -0.000694225 -0.000005080 0.000374982 ------------------------------------------------------------------- Cartesian Forces: Max 0.380642130 RMS 0.093232195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.470806921 RMS 0.050473908 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00545 0.00646 0.01353 0.02607 0.03053 Eigenvalues --- 0.04069 0.04669 0.04837 0.05101 0.05209 Eigenvalues --- 0.05685 0.06105 0.06365 0.07569 0.07824 Eigenvalues --- 0.07904 0.07999 0.08939 0.11210 0.11731 Eigenvalues --- 0.12111 0.12777 0.14249 0.15286 0.17261 Eigenvalues --- 0.19784 0.22558 0.28217 0.28391 0.28456 Eigenvalues --- 0.29737 0.33871 0.33927 0.33940 0.33978 Eigenvalues --- 0.33993 0.34133 0.34174 0.34462 0.38528 Eigenvalues --- 0.45998 1.82495 RFO step: Lambda=-1.30847558D-01 EMin= 5.45354060D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.03438092 RMS(Int)= 0.00188623 Iteration 2 RMS(Cart)= 0.00183771 RMS(Int)= 0.00022844 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00022840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88314 0.01102 0.00000 0.02419 0.02429 2.90743 R2 2.90118 0.00020 0.00000 0.00061 0.00064 2.90182 R3 2.07431 0.00151 0.00000 0.00289 0.00289 2.07720 R4 2.07037 0.00053 0.00000 0.00102 0.00102 2.07138 R5 2.62309 0.02573 0.00000 0.03954 0.03966 2.66275 R6 2.65216 -0.05712 0.00000 -0.18773 -0.18773 2.46442 R7 2.06810 0.47081 0.00000 0.21625 0.21625 2.28435 R8 2.71949 -0.00544 0.00000 -0.00933 -0.00936 2.71013 R9 2.88694 0.00008 0.00000 -0.00080 -0.00089 2.88605 R10 2.07454 0.00219 0.00000 0.00419 0.00419 2.07873 R11 2.06557 0.00032 0.00000 0.00060 0.00060 2.06616 R12 2.90268 -0.00042 0.00000 -0.00308 -0.00321 2.89947 R13 2.07549 -0.00024 0.00000 -0.00046 -0.00046 2.07503 R14 2.07368 0.00005 0.00000 0.00009 0.00009 2.07377 R15 2.07106 0.00012 0.00000 0.00023 0.00023 2.07129 R16 2.07342 0.00083 0.00000 0.00158 0.00158 2.07499 A1 1.93094 0.00559 0.00000 0.01837 0.01861 1.94955 A2 1.87952 -0.00248 0.00000 -0.01058 -0.01073 1.86879 A3 1.90261 -0.00239 0.00000 -0.00590 -0.00593 1.89668 A4 1.92363 -0.00052 0.00000 0.00148 0.00151 1.92514 A5 1.94737 -0.00156 0.00000 -0.00665 -0.00673 1.94063 A6 1.87771 0.00117 0.00000 0.00257 0.00256 1.88027 A7 1.98007 -0.01179 0.00000 -0.02710 -0.02750 1.95257 A8 1.88023 -0.00497 0.00000 -0.02664 -0.02758 1.85266 A9 1.96916 0.00085 0.00000 0.00794 0.00808 1.97724 A10 1.91595 -0.00231 0.00000 -0.02030 -0.02167 1.89428 A11 1.84856 0.01486 0.00000 0.04693 0.04696 1.89552 A12 1.86669 0.00428 0.00000 0.02176 0.02199 1.88868 A13 1.99360 0.00602 0.00000 0.02102 0.02125 2.01485 A14 1.95054 0.00031 0.00000 0.00148 0.00141 1.95195 A15 1.90265 -0.00018 0.00000 -0.00064 -0.00063 1.90202 A16 1.83203 0.00062 0.00000 0.00235 0.00239 1.83442 A17 1.93152 0.00010 0.00000 -0.00095 -0.00093 1.93058 A18 1.95208 -0.00097 0.00000 -0.00238 -0.00236 1.94972 A19 1.89140 0.00016 0.00000 0.00028 0.00027 1.89167 A20 1.92166 0.00248 0.00000 0.00005 -0.00021 1.92144 A21 1.90349 -0.00119 0.00000 -0.00027 -0.00016 1.90332 A22 1.90962 -0.00035 0.00000 0.00011 0.00016 1.90979 A23 1.91642 -0.00033 0.00000 0.00158 0.00164 1.91806 A24 1.93944 -0.00112 0.00000 -0.00163 -0.00153 1.93791 A25 1.87228 0.00043 0.00000 0.00018 0.00014 1.87242 A26 1.91459 0.00157 0.00000 0.00415 0.00412 1.91871 A27 1.92678 0.00051 0.00000 0.00176 0.00174 1.92852 A28 1.90358 -0.00082 0.00000 -0.00126 -0.00122 1.90236 A29 1.93643 -0.00129 0.00000 -0.00153 -0.00149 1.93494 A30 1.91246 -0.00006 0.00000 -0.00255 -0.00258 1.90988 A31 1.86924 0.00004 0.00000 -0.00077 -0.00077 1.86847 D1 -0.92832 0.00801 0.00000 0.03068 0.03025 -0.89807 D2 1.19621 -0.00603 0.00000 -0.03133 -0.03096 1.16525 D3 -3.03063 -0.00347 0.00000 -0.01706 -0.01712 -3.04775 D4 1.17495 0.00914 0.00000 0.03675 0.03632 1.21127 D5 -2.98371 -0.00490 0.00000 -0.02525 -0.02489 -3.00860 D6 -0.92736 -0.00234 0.00000 -0.01098 -0.01105 -0.93841 D7 -3.07594 0.00791 0.00000 0.03093 0.03052 -3.04542 D8 -0.95141 -0.00613 0.00000 -0.03107 -0.03069 -0.98210 D9 1.10494 -0.00357 0.00000 -0.01680 -0.01685 1.08809 D10 0.90109 0.00076 0.00000 -0.00200 -0.00204 0.89905 D11 3.04029 0.00052 0.00000 0.00003 0.00002 3.04031 D12 -1.19362 0.00039 0.00000 -0.00063 -0.00064 -1.19426 D13 -1.17567 0.00064 0.00000 -0.00139 -0.00147 -1.17715 D14 0.96352 0.00040 0.00000 0.00064 0.00059 0.96411 D15 3.01280 0.00027 0.00000 -0.00002 -0.00007 3.01273 D16 3.02253 0.00052 0.00000 -0.00130 -0.00133 3.02120 D17 -1.12146 0.00029 0.00000 0.00073 0.00073 -1.12073 D18 0.92781 0.00015 0.00000 0.00007 0.00008 0.92789 D19 0.97524 -0.00581 0.00000 -0.02446 -0.02403 0.95122 D20 -1.12922 0.01015 0.00000 0.04248 0.04208 -1.08714 D21 -3.13869 -0.00161 0.00000 0.00198 0.00197 -3.13672 D22 -0.99101 -0.00123 0.00000 -0.00327 -0.00326 -0.99426 D23 1.14962 -0.00103 0.00000 -0.00392 -0.00394 1.14568 D24 -3.11033 -0.00061 0.00000 -0.00269 -0.00270 -3.11302 D25 0.95808 0.00024 0.00000 0.00178 0.00174 0.95982 D26 -1.14576 -0.00014 0.00000 -0.00003 -0.00004 -1.14580 D27 3.09439 0.00023 0.00000 -0.00015 -0.00020 3.09419 D28 -1.16599 0.00019 0.00000 0.00224 0.00223 -1.16376 D29 3.01335 -0.00018 0.00000 0.00043 0.00045 3.01380 D30 0.97032 0.00018 0.00000 0.00030 0.00029 0.97061 D31 3.00643 0.00059 0.00000 0.00416 0.00413 3.01057 D32 0.90259 0.00021 0.00000 0.00235 0.00235 0.90494 D33 -1.14044 0.00058 0.00000 0.00222 0.00219 -1.13825 D34 -0.92678 0.00081 0.00000 0.00128 0.00125 -0.92554 D35 -3.06024 -0.00004 0.00000 -0.00274 -0.00277 -3.06301 D36 1.16251 0.00073 0.00000 0.00072 0.00069 1.16320 D37 1.16926 0.00069 0.00000 0.00198 0.00194 1.17120 D38 -0.96420 -0.00016 0.00000 -0.00204 -0.00207 -0.96627 D39 -3.02463 0.00061 0.00000 0.00142 0.00138 -3.02325 D40 -3.04540 0.00032 0.00000 0.00220 0.00220 -3.04320 D41 1.10433 -0.00053 0.00000 -0.00183 -0.00181 1.10252 D42 -0.95611 0.00024 0.00000 0.00163 0.00164 -0.95446 Item Value Threshold Converged? Maximum Force 0.470807 0.000450 NO RMS Force 0.050474 0.000300 NO Maximum Displacement 0.185725 0.001800 NO RMS Displacement 0.035763 0.001200 NO Predicted change in Energy=-7.120075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001827 0.012880 0.002995 2 6 0 -0.018975 -0.004280 1.541349 3 8 0 1.282349 0.020682 2.081171 4 6 0 2.114235 1.099957 1.634079 5 6 0 2.253415 1.117618 0.113304 6 6 0 0.866795 1.155681 -0.542444 7 1 0 0.948897 1.088294 -1.633365 8 1 0 0.381210 2.113797 -0.314603 9 1 0 2.793989 0.217337 -0.207642 10 1 0 2.855529 1.984189 -0.188001 11 1 0 1.693016 2.049687 1.995491 12 1 0 3.077269 0.940263 2.126539 13 1 0 -0.641285 1.081108 1.909293 14 9 0 -0.609530 -0.953056 2.002147 15 1 0 0.394637 -0.958053 -0.326184 16 1 0 -1.033562 0.092117 -0.358588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538545 0.000000 3 O 2.442946 1.409069 0.000000 4 C 2.884422 2.403856 1.434141 0.000000 5 C 2.513709 2.908904 2.453312 1.527232 0.000000 6 C 1.535579 2.544070 2.888645 2.509276 1.534331 7 H 2.176710 3.494181 3.879274 3.469054 2.180248 8 H 2.159037 2.844460 3.306497 2.797965 2.163477 9 H 2.811184 3.319766 2.749981 2.152444 1.098058 10 H 3.476640 3.899671 3.388127 2.156701 1.097393 11 H 3.315285 2.712183 2.071920 1.100015 2.173805 12 H 3.853609 3.289579 2.017282 1.093367 2.182499 13 H 2.276838 1.304116 2.203273 2.769294 3.406787 14 F 2.301943 1.208828 2.129228 3.430631 4.006478 15 H 1.099206 2.137390 2.746145 3.321905 2.820747 16 H 1.096128 2.156024 3.364665 3.859415 3.475421 6 7 8 9 10 6 C 0.000000 7 H 1.096079 0.000000 8 H 1.098039 1.764386 0.000000 9 H 2.169484 2.489100 3.070751 0.000000 10 H 2.183374 2.554790 2.480944 1.768033 0.000000 11 H 2.814783 3.827086 2.657345 3.069763 2.474543 12 H 3.472185 4.323049 3.821661 2.459932 2.548734 13 H 2.879389 3.883189 2.656625 4.126575 4.176351 14 F 3.619565 4.451151 3.969191 4.223378 5.042895 15 H 2.176597 2.490676 3.071902 2.674413 3.838213 16 H 2.185481 2.558822 2.467935 3.832572 4.328287 11 12 13 14 15 11 H 0.000000 12 H 1.778806 0.000000 13 H 2.528741 3.727556 0.000000 14 F 3.783943 4.146397 2.036530 0.000000 15 H 4.015279 4.100727 3.198230 2.535646 0.000000 16 H 4.099755 4.877923 2.505049 2.616344 1.773037 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.312685 1.273647 -0.166541 2 6 0 -1.059931 -0.003360 0.255357 3 8 0 -0.404602 -1.167426 -0.192939 4 6 0 0.973331 -1.283875 0.187194 5 6 0 1.796613 -0.088326 -0.287471 6 6 0 1.171923 1.217291 0.221744 7 1 0 1.706227 2.087250 -0.177104 8 1 0 1.257189 1.260671 1.315608 9 1 0 1.824988 -0.085793 -1.385160 10 1 0 2.830425 -0.194078 0.065121 11 1 0 1.035282 -1.387160 1.280596 12 1 0 1.316381 -2.217239 -0.267340 13 1 0 -1.064920 -0.006610 1.559459 14 9 0 -2.206289 -0.034649 -0.126941 15 1 0 -0.418567 1.364203 -1.256881 16 1 0 -0.809096 2.137743 0.289981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5211144 2.4092375 1.7162636 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.7650222329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.47D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000046 -0.002159 -0.003963 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101353. 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) = -370.973868379 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0080 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 0.001227526 -0.002047449 0.000763172 2 6 0.051919030 0.190364759 -0.052028045 3 8 0.003216570 -0.001524016 -0.000873751 4 6 -0.005152457 -0.005332035 0.001707676 5 6 0.000322805 0.000770578 -0.000549410 6 6 -0.000262200 -0.001635275 0.001935814 7 1 -0.000609726 0.000110733 0.000212434 8 1 0.000050740 0.001001747 -0.000297472 9 1 -0.000188198 0.000060801 0.000193092 10 1 0.000066360 0.000100472 -0.000058062 11 1 -0.000494496 0.001757158 -0.000161278 12 1 -0.000192008 0.000455474 0.000357989 13 1 0.030725878 -0.044363334 -0.015941852 14 9 -0.080434178 -0.138732791 0.065051880 15 1 0.000083328 -0.000262378 -0.000250834 16 1 -0.000278975 -0.000724443 -0.000061350 ------------------------------------------------------------------- Cartesian Forces: Max 0.190364759 RMS 0.039488120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172979610 RMS 0.019314246 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.91D-02 DEPred=-7.12D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4363D-01 Trust test= 1.11D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04485071 RMS(Int)= 0.03123643 Iteration 2 RMS(Cart)= 0.02675724 RMS(Int)= 0.00349071 Iteration 3 RMS(Cart)= 0.00309669 RMS(Int)= 0.00136079 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00136079 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90743 -0.00217 0.04858 0.00000 0.04910 2.95653 R2 2.90182 -0.00174 0.00129 0.00000 0.00151 2.90334 R3 2.07720 0.00033 0.00578 0.00000 0.00578 2.08298 R4 2.07138 0.00023 0.00203 0.00000 0.00203 2.07341 R5 2.66275 -0.00140 0.07933 0.00000 0.07996 2.74271 R6 2.46442 -0.05608 -0.37547 0.00000 -0.37547 2.08895 R7 2.28435 0.17298 0.43250 0.00000 0.43250 2.71685 R8 2.71013 -0.00514 -0.01872 0.00000 -0.01892 2.69121 R9 2.88605 0.00033 -0.00179 0.00000 -0.00226 2.88379 R10 2.07873 0.00165 0.00837 0.00000 0.00837 2.08710 R11 2.06616 -0.00007 0.00120 0.00000 0.00120 2.06736 R12 2.89947 -0.00066 -0.00642 0.00000 -0.00711 2.89236 R13 2.07503 -0.00020 -0.00092 0.00000 -0.00092 2.07411 R14 2.07377 0.00013 0.00019 0.00000 0.00019 2.07396 R15 2.07129 -0.00026 0.00046 0.00000 0.00046 2.07175 R16 2.07499 0.00079 0.00315 0.00000 0.00315 2.07815 A1 1.94955 -0.00236 0.03721 0.00000 0.03835 1.98790 A2 1.86879 0.00064 -0.02147 0.00000 -0.02238 1.84641 A3 1.89668 0.00079 -0.01186 0.00000 -0.01191 1.88477 A4 1.92514 0.00113 0.00302 0.00000 0.00328 1.92841 A5 1.94063 0.00043 -0.01347 0.00000 -0.01392 1.92671 A6 1.88027 -0.00057 0.00512 0.00000 0.00501 1.88528 A7 1.95257 0.00270 -0.05499 0.00000 -0.05695 1.89562 A8 1.85266 0.00098 -0.05516 0.00000 -0.06051 1.79215 A9 1.97724 -0.00193 0.01616 0.00000 0.01661 1.99385 A10 1.89428 -0.00211 -0.04334 0.00000 -0.05140 1.84287 A11 1.89552 -0.00292 0.09392 0.00000 0.09386 1.98937 A12 1.88868 0.00341 0.04398 0.00000 0.04529 1.93397 A13 2.01485 -0.00256 0.04250 0.00000 0.04363 2.05848 A14 1.95195 0.00092 0.00283 0.00000 0.00237 1.95433 A15 1.90202 0.00047 -0.00127 0.00000 -0.00122 1.90080 A16 1.83442 -0.00065 0.00478 0.00000 0.00506 1.83948 A17 1.93058 -0.00080 -0.00187 0.00000 -0.00179 1.92879 A18 1.94972 0.00002 -0.00472 0.00000 -0.00461 1.94511 A19 1.89167 0.00005 0.00054 0.00000 0.00048 1.89215 A20 1.92144 -0.00067 -0.00043 0.00000 -0.00197 1.91947 A21 1.90332 -0.00014 -0.00033 0.00000 0.00029 1.90361 A22 1.90979 0.00049 0.00033 0.00000 0.00064 1.91043 A23 1.91806 0.00054 0.00328 0.00000 0.00360 1.92166 A24 1.93791 -0.00014 -0.00307 0.00000 -0.00249 1.93541 A25 1.87242 -0.00006 0.00027 0.00000 0.00003 1.87245 A26 1.91871 0.00038 0.00825 0.00000 0.00804 1.92675 A27 1.92852 -0.00031 0.00349 0.00000 0.00338 1.93190 A28 1.90236 0.00018 -0.00244 0.00000 -0.00219 1.90017 A29 1.93494 0.00045 -0.00298 0.00000 -0.00270 1.93225 A30 1.90988 -0.00056 -0.00516 0.00000 -0.00538 1.90450 A31 1.86847 -0.00017 -0.00155 0.00000 -0.00160 1.86687 D1 -0.89807 -0.00178 0.06049 0.00000 0.05779 -0.84028 D2 1.16525 -0.00226 -0.06191 0.00000 -0.05956 1.10569 D3 -3.04775 0.00147 -0.03424 0.00000 -0.03460 -3.08235 D4 1.21127 -0.00138 0.07263 0.00000 0.06985 1.28111 D5 -3.00860 -0.00186 -0.04978 0.00000 -0.04751 -3.05610 D6 -0.93841 0.00187 -0.02210 0.00000 -0.02254 -0.96095 D7 -3.04542 -0.00130 0.06104 0.00000 0.05843 -2.98699 D8 -0.98210 -0.00179 -0.06137 0.00000 -0.05892 -1.04102 D9 1.08809 0.00194 -0.03369 0.00000 -0.03396 1.05413 D10 0.89905 -0.00030 -0.00409 0.00000 -0.00443 0.89462 D11 3.04031 0.00032 0.00004 0.00000 -0.00005 3.04026 D12 -1.19426 0.00004 -0.00127 0.00000 -0.00135 -1.19561 D13 -1.17715 -0.00033 -0.00295 0.00000 -0.00350 -1.18065 D14 0.96411 0.00029 0.00118 0.00000 0.00088 0.96500 D15 3.01273 0.00001 -0.00013 0.00000 -0.00042 3.01231 D16 3.02120 -0.00064 -0.00266 0.00000 -0.00294 3.01826 D17 -1.12073 -0.00002 0.00146 0.00000 0.00145 -1.11928 D18 0.92789 -0.00029 0.00015 0.00000 0.00015 0.92804 D19 0.95122 0.00225 -0.04806 0.00000 -0.04531 0.90590 D20 -1.08714 0.00080 0.08416 0.00000 0.08121 -1.00593 D21 -3.13672 -0.00048 0.00395 0.00000 0.00402 -3.13270 D22 -0.99426 -0.00049 -0.00651 0.00000 -0.00644 -1.00070 D23 1.14568 -0.00057 -0.00788 0.00000 -0.00798 1.13770 D24 -3.11302 -0.00062 -0.00539 0.00000 -0.00539 -3.11841 D25 0.95982 0.00070 0.00348 0.00000 0.00325 0.96308 D26 -1.14580 0.00054 -0.00008 0.00000 -0.00014 -1.14594 D27 3.09419 0.00042 -0.00041 0.00000 -0.00071 3.09348 D28 -1.16376 0.00003 0.00446 0.00000 0.00444 -1.15931 D29 3.01380 -0.00013 0.00090 0.00000 0.00105 3.01485 D30 0.97061 -0.00025 0.00058 0.00000 0.00048 0.97109 D31 3.01057 0.00050 0.00827 0.00000 0.00815 3.01872 D32 0.90494 0.00034 0.00471 0.00000 0.00476 0.90970 D33 -1.13825 0.00022 0.00438 0.00000 0.00419 -1.13406 D34 -0.92554 0.00030 0.00249 0.00000 0.00227 -0.92327 D35 -3.06301 0.00013 -0.00553 0.00000 -0.00570 -3.06871 D36 1.16320 0.00041 0.00137 0.00000 0.00115 1.16434 D37 1.17120 0.00004 0.00389 0.00000 0.00366 1.17486 D38 -0.96627 -0.00012 -0.00414 0.00000 -0.00431 -0.97058 D39 -3.02325 0.00015 0.00277 0.00000 0.00254 -3.02071 D40 -3.04320 0.00022 0.00440 0.00000 0.00443 -3.03877 D41 1.10252 0.00005 -0.00362 0.00000 -0.00354 1.09897 D42 -0.95446 0.00033 0.00328 0.00000 0.00331 -0.95116 Item Value Threshold Converged? Maximum Force 0.172980 0.000450 NO RMS Force 0.019314 0.000300 NO Maximum Displacement 0.393488 0.001800 NO RMS Displacement 0.072193 0.001200 NO Predicted change in Energy=-4.464927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003214 0.039234 0.010461 2 6 0 -0.055516 -0.013241 1.573235 3 8 0 1.300463 0.064141 2.084935 4 6 0 2.127517 1.128415 1.625110 5 6 0 2.265200 1.128893 0.105299 6 6 0 0.880268 1.166681 -0.545223 7 1 0 0.962131 1.092765 -1.635983 8 1 0 0.404618 2.133191 -0.323927 9 1 0 2.803779 0.224714 -0.206247 10 1 0 2.867908 1.991295 -0.206946 11 1 0 1.705361 2.086871 1.975750 12 1 0 3.094288 0.977097 2.114288 13 1 0 -0.526567 0.952507 1.832868 14 9 0 -0.817754 -1.111712 2.101750 15 1 0 0.378709 -0.943814 -0.310069 16 1 0 -1.031027 0.141183 -0.359757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564529 0.000000 3 O 2.450232 1.451380 0.000000 4 C 2.886766 2.464083 1.424127 0.000000 5 C 2.518343 2.974059 2.446094 1.526035 0.000000 6 C 1.536379 2.599187 2.882688 2.503485 1.530569 7 H 2.180045 3.543718 3.875277 3.463253 2.175168 8 H 2.159351 2.901399 3.299412 2.788674 2.157456 9 H 2.821449 3.376203 2.745043 2.151249 1.097574 10 H 3.478670 3.966562 3.379871 2.156193 1.097493 11 H 3.312764 2.770050 2.065745 1.104446 2.174794 12 H 3.860077 3.345859 2.012998 1.094001 2.178639 13 H 2.104551 1.105427 2.047138 2.668009 3.287791 14 F 2.522230 1.437697 2.422758 3.730949 4.302410 15 H 1.102265 2.145075 2.757108 3.331273 2.833283 16 H 1.097203 2.170697 3.379098 3.858850 3.472313 6 7 8 9 10 6 C 0.000000 7 H 1.096323 0.000000 8 H 1.099708 1.764880 0.000000 9 H 2.168433 2.487836 3.067916 0.000000 10 H 2.178332 2.545877 2.470145 1.767745 0.000000 11 H 2.807639 3.819065 2.642460 3.071687 2.474836 12 H 3.465664 4.315554 3.809957 2.456696 2.543221 13 H 2.771349 3.777410 2.629236 3.972264 4.094189 14 F 3.883403 4.690241 4.231724 4.497598 5.342549 15 H 2.181983 2.499217 3.077145 2.693920 3.849884 16 H 2.176946 2.550870 2.455698 3.838787 4.318328 11 12 13 14 15 11 H 0.000000 12 H 1.783230 0.000000 13 H 2.507729 3.631859 0.000000 14 F 4.075895 4.434789 2.101925 0.000000 15 H 4.021197 4.116038 3.001289 2.697514 0.000000 16 H 4.090002 4.882405 2.391721 2.770243 1.779619 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.292195 1.261306 -0.145134 2 6 0 -1.070576 -0.030424 0.271169 3 8 0 -0.317814 -1.188618 -0.174296 4 6 0 1.057940 -1.268842 0.184875 5 6 0 1.847254 -0.057648 -0.303773 6 6 0 1.201599 1.230363 0.212754 7 1 0 1.715079 2.110597 -0.191535 8 1 0 1.306219 1.272146 1.306676 9 1 0 1.862171 -0.058341 -1.401245 10 1 0 2.887587 -0.137670 0.036514 11 1 0 1.136300 -1.364733 1.282357 12 1 0 1.423306 -2.194370 -0.269815 13 1 0 -0.980666 -0.023481 1.372912 14 9 0 -2.451556 -0.041969 -0.128497 15 1 0 -0.425926 1.353852 -1.235335 16 1 0 -0.781688 2.120133 0.330963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376266 2.1421047 1.5727111 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.0294566152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 3.74D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000452 -0.003371 -0.007515 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101353. 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) = -370.993103959 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0094 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 -0.008372868 -0.028788770 0.011106342 2 6 0.014879831 0.031305518 -0.018421557 3 8 -0.024930226 -0.034801156 0.008846864 4 6 -0.010599937 0.001207805 -0.002296310 5 6 0.001948383 0.001538072 -0.000573151 6 6 -0.000080592 0.000667262 0.009043836 7 1 -0.002389954 -0.001416601 0.000805831 8 1 0.000374194 0.000934338 -0.000989333 9 1 -0.000333826 -0.000249536 0.000203752 10 1 0.000269835 0.000068614 -0.000057058 11 1 0.001549695 0.001285042 -0.001230671 12 1 -0.001433849 -0.000409073 0.001394988 13 1 -0.009513748 -0.009876940 0.014347714 14 9 0.039470916 0.037803767 -0.018381482 15 1 -0.001181993 0.002853125 -0.003298108 16 1 0.000344138 -0.002121466 -0.000501657 ------------------------------------------------------------------- Cartesian Forces: Max 0.039470916 RMS 0.013265189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056569132 RMS 0.009391075 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00631 0.01350 0.02654 0.02930 Eigenvalues --- 0.03946 0.04633 0.04822 0.05001 0.05170 Eigenvalues --- 0.05621 0.06123 0.06763 0.07707 0.07883 Eigenvalues --- 0.07948 0.08507 0.09364 0.10876 0.11718 Eigenvalues --- 0.12047 0.12699 0.15082 0.15671 0.18109 Eigenvalues --- 0.19670 0.23297 0.28270 0.28391 0.28692 Eigenvalues --- 0.29844 0.33871 0.33920 0.33944 0.33978 Eigenvalues --- 0.33992 0.34133 0.34175 0.34463 0.38451 Eigenvalues --- 0.45554 0.55171 RFO step: Lambda=-1.72782555D-02 EMin= 5.33640104D-03 Quartic linear search produced a step of -0.38241. Iteration 1 RMS(Cart)= 0.04908148 RMS(Int)= 0.00325361 Iteration 2 RMS(Cart)= 0.00310782 RMS(Int)= 0.00210454 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00210453 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00210453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95653 -0.01827 -0.01878 -0.03970 -0.05753 2.89900 R2 2.90334 -0.00377 -0.00058 -0.00900 -0.00964 2.89370 R3 2.08298 -0.00199 -0.00221 -0.00303 -0.00524 2.07774 R4 2.07341 -0.00035 -0.00078 -0.00033 -0.00111 2.07231 R5 2.74271 -0.03108 -0.03058 -0.03998 -0.06973 2.67298 R6 2.08895 -0.00120 0.14358 -0.10206 0.04152 2.13048 R7 2.71685 -0.05657 -0.16539 0.05479 -0.11060 2.60625 R8 2.69121 -0.00215 0.00724 -0.00910 -0.00175 2.68946 R9 2.88379 0.00144 0.00087 0.00419 0.00416 2.88795 R10 2.08710 0.00013 -0.00320 0.00212 -0.00108 2.08602 R11 2.06736 -0.00059 -0.00046 -0.00107 -0.00152 2.06584 R12 2.89236 0.00027 0.00272 0.00466 0.00651 2.89887 R13 2.07411 -0.00001 0.00035 -0.00025 0.00010 2.07421 R14 2.07396 0.00022 -0.00007 0.00052 0.00045 2.07441 R15 2.07175 -0.00088 -0.00018 -0.00181 -0.00198 2.06977 R16 2.07815 0.00046 -0.00121 0.00169 0.00048 2.07863 A1 1.98790 -0.01618 -0.01467 -0.05550 -0.06849 1.91942 A2 1.84641 0.00673 0.00856 0.03447 0.04206 1.88847 A3 1.88477 0.00580 0.00455 0.01022 0.01433 1.89910 A4 1.92841 0.00369 -0.00125 0.00282 0.00187 1.93029 A5 1.92671 0.00392 0.00532 0.01511 0.01982 1.94653 A6 1.88528 -0.00343 -0.00192 -0.00457 -0.00675 1.87853 A7 1.89562 0.02350 0.02178 0.03969 0.05376 1.94938 A8 1.79215 0.01634 0.02314 0.12655 0.14305 1.93520 A9 1.99385 -0.00996 -0.00635 -0.05719 -0.06524 1.92861 A10 1.84287 0.00181 0.01966 0.06635 0.07374 1.91662 A11 1.98937 -0.02265 -0.03589 -0.11443 -0.15231 1.83706 A12 1.93397 -0.00412 -0.01732 -0.02684 -0.04010 1.89386 A13 2.05848 -0.01649 -0.01668 -0.06819 -0.08332 1.97516 A14 1.95433 0.00122 -0.00091 0.00011 -0.00103 1.95329 A15 1.90080 0.00205 0.00047 0.01400 0.01461 1.91540 A16 1.83948 -0.00255 -0.00193 -0.01089 -0.01278 1.82670 A17 1.92879 -0.00193 0.00068 -0.00335 -0.00311 1.92568 A18 1.94511 0.00149 0.00176 0.00338 0.00568 1.95079 A19 1.89215 -0.00029 -0.00018 -0.00331 -0.00347 1.88868 A20 1.91947 -0.00316 0.00075 0.00219 0.00026 1.91974 A21 1.90361 0.00099 -0.00011 -0.00699 -0.00624 1.89737 A22 1.91043 0.00085 -0.00024 0.00506 0.00554 1.91597 A23 1.92166 0.00112 -0.00137 -0.00483 -0.00544 1.91622 A24 1.93541 0.00073 0.00095 0.00383 0.00551 1.94093 A25 1.87245 -0.00042 -0.00001 0.00055 0.00014 1.87259 A26 1.92675 0.00098 -0.00307 -0.00088 -0.00483 1.92192 A27 1.93190 -0.00296 -0.00129 -0.01462 -0.01571 1.91620 A28 1.90017 0.00128 0.00084 0.00744 0.00862 1.90878 A29 1.93225 0.00269 0.00103 0.00629 0.00774 1.93999 A30 1.90450 -0.00197 0.00206 0.00381 0.00586 1.91035 A31 1.86687 -0.00007 0.00061 -0.00174 -0.00126 1.86561 D1 -0.84028 -0.01407 -0.02210 -0.10487 -0.12961 -0.96989 D2 1.10569 0.00412 0.02278 0.04129 0.06823 1.17391 D3 -3.08235 0.00456 0.01323 0.06125 0.07370 -3.00865 D4 1.28111 -0.01457 -0.02671 -0.11096 -0.14090 1.14021 D5 -3.05610 0.00362 0.01817 0.03520 0.05693 -2.99917 D6 -0.96095 0.00406 0.00862 0.05516 0.06241 -0.89854 D7 -2.98699 -0.01248 -0.02234 -0.09440 -0.11972 -3.10671 D8 -1.04102 0.00571 0.02253 0.05177 0.07812 -0.96290 D9 1.05413 0.00615 0.01299 0.07172 0.08359 1.13772 D10 0.89462 -0.00148 0.00170 0.02297 0.02430 0.91891 D11 3.04026 0.00058 0.00002 0.02030 0.02017 3.06043 D12 -1.19561 -0.00045 0.00052 0.01419 0.01466 -1.18095 D13 -1.18065 -0.00188 0.00134 0.01400 0.01479 -1.16586 D14 0.96500 0.00018 -0.00034 0.01133 0.01067 0.97566 D15 3.01231 -0.00085 0.00016 0.00522 0.00515 3.01747 D16 3.01826 -0.00246 0.00112 0.00822 0.00917 3.02743 D17 -1.11928 -0.00040 -0.00055 0.00555 0.00504 -1.11424 D18 0.92804 -0.00143 -0.00006 -0.00056 -0.00047 0.92756 D19 0.90590 0.01352 0.01733 0.10652 0.12553 1.03144 D20 -1.00593 -0.01560 -0.03106 -0.08377 -0.11700 -1.12293 D21 -3.13270 0.00199 -0.00154 -0.02724 -0.02561 3.12488 D22 -1.00070 -0.00009 0.00246 -0.03276 -0.02913 -1.02983 D23 1.13770 -0.00029 0.00305 -0.02717 -0.02351 1.11419 D24 -3.11841 -0.00097 0.00206 -0.02998 -0.02734 3.13743 D25 0.96308 0.00168 -0.00124 -0.00135 -0.00269 0.96039 D26 -1.14594 0.00164 0.00005 0.00764 0.00772 -1.13822 D27 3.09348 0.00110 0.00027 0.00811 0.00800 3.10149 D28 -1.15931 -0.00042 -0.00170 -0.01698 -0.01848 -1.17779 D29 3.01485 -0.00046 -0.00040 -0.00798 -0.00807 3.00679 D30 0.97109 -0.00100 -0.00018 -0.00751 -0.00778 0.96331 D31 3.01872 0.00025 -0.00312 -0.01278 -0.01575 3.00297 D32 0.90970 0.00022 -0.00182 -0.00379 -0.00534 0.90436 D33 -1.13406 -0.00032 -0.00160 -0.00332 -0.00506 -1.13912 D34 -0.92327 -0.00105 -0.00087 0.00851 0.00752 -0.91575 D35 -3.06871 0.00018 0.00218 0.02338 0.02550 -3.04321 D36 1.16434 -0.00012 -0.00044 0.01950 0.01883 1.18317 D37 1.17486 -0.00113 -0.00140 -0.00182 -0.00344 1.17142 D38 -0.97058 0.00010 0.00165 0.01305 0.01453 -0.95605 D39 -3.02071 -0.00019 -0.00097 0.00916 0.00786 -3.01285 D40 -3.03877 -0.00049 -0.00169 -0.00181 -0.00330 -3.04206 D41 1.09897 0.00074 0.00136 0.01306 0.01468 1.11365 D42 -0.95116 0.00045 -0.00126 0.00917 0.00801 -0.94315 Item Value Threshold Converged? Maximum Force 0.056569 0.000450 NO RMS Force 0.009391 0.000300 NO Maximum Displacement 0.285013 0.001800 NO RMS Displacement 0.049445 0.001200 NO Predicted change in Energy=-1.480086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005777 0.029710 0.000248 2 6 0 -0.024932 0.076594 1.533496 3 8 0 1.281316 0.031583 2.074280 4 6 0 2.106830 1.104099 1.634128 5 6 0 2.253388 1.123957 0.113065 6 6 0 0.869044 1.161193 -0.546793 7 1 0 0.947876 1.075567 -1.635866 8 1 0 0.388678 2.128044 -0.336157 9 1 0 2.790489 0.219626 -0.200769 10 1 0 2.861203 1.986248 -0.190295 11 1 0 1.694441 2.063360 1.992303 12 1 0 3.065815 0.937371 2.131749 13 1 0 -0.558953 0.999127 1.900630 14 9 0 -0.666932 -1.032762 2.042682 15 1 0 0.389546 -0.948689 -0.308513 16 1 0 -1.035868 0.103193 -0.368649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534084 0.000000 3 O 2.440947 1.414482 0.000000 4 C 2.878713 2.368608 1.423200 0.000000 5 C 2.512754 2.881898 2.446338 1.528236 0.000000 6 C 1.531280 2.510608 2.883750 2.508344 1.534017 7 H 2.163363 3.462536 3.868626 3.469416 2.182994 8 H 2.161427 2.806265 3.316950 2.807585 2.164979 9 H 2.809908 3.309793 2.736570 2.148611 1.097627 10 H 3.476194 3.866266 3.383055 2.162357 1.097731 11 H 3.315834 2.667206 2.074972 1.103874 2.174036 12 H 3.847314 3.263673 2.002046 1.093195 2.184018 13 H 2.203911 1.127401 2.086357 2.681127 3.334701 14 F 2.395310 1.379167 2.220247 3.525173 4.111341 15 H 1.099491 2.148487 2.726516 3.307092 2.819131 16 H 1.096619 2.154265 3.367844 3.858690 3.477530 6 7 8 9 10 6 C 0.000000 7 H 1.095274 0.000000 8 H 1.099963 1.763421 0.000000 9 H 2.167541 2.487441 3.070682 0.000000 10 H 2.185522 2.565119 2.480880 1.768068 0.000000 11 H 2.818190 3.833628 2.670379 3.067612 2.476089 12 H 3.471381 4.324313 3.830839 2.455932 2.556149 13 H 2.838190 3.844890 2.678745 4.030169 4.128419 14 F 3.725324 4.537000 4.094371 4.307588 5.152509 15 H 2.176763 2.484192 3.076857 2.672283 3.838870 16 H 2.186273 2.546878 2.475966 3.831808 4.331844 11 12 13 14 15 11 H 0.000000 12 H 1.779877 0.000000 13 H 2.493748 3.632653 0.000000 14 F 3.894173 4.221700 2.039708 0.000000 15 H 4.008609 4.083444 3.094180 2.579018 0.000000 16 H 4.107425 4.875618 2.485916 2.690916 1.772535 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.294128 1.276025 -0.155426 2 6 0 -1.005610 0.004196 0.323802 3 8 0 -0.391990 -1.162735 -0.188546 4 6 0 0.976489 -1.284867 0.182729 5 6 0 1.806476 -0.095416 -0.298763 6 6 0 1.191341 1.214097 0.211131 7 1 0 1.712305 2.083489 -0.204057 8 1 0 1.299824 1.268541 1.304377 9 1 0 1.820296 -0.096936 -1.396302 10 1 0 2.844595 -0.205139 0.040767 11 1 0 1.057581 -1.390702 1.278521 12 1 0 1.305226 -2.221017 -0.276218 13 1 0 -1.032398 -0.041121 1.449974 14 9 0 -2.301546 -0.030769 -0.146762 15 1 0 -0.420873 1.350606 -1.245038 16 1 0 -0.784124 2.146869 0.296355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184016 2.3229487 1.6735171 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.9408233016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.83D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000580 0.000708 0.009028 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101353. 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) = -371.009929705 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0088 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 -0.003676066 -0.003063711 0.006762043 2 6 0.002872238 0.004002282 0.002652040 3 8 -0.009452412 -0.002363069 -0.003056781 4 6 0.001324855 0.000803187 0.001414243 5 6 0.000973674 0.000035387 -0.000698973 6 6 0.000373701 0.001158383 -0.001044613 7 1 0.000365883 0.000942007 -0.000431808 8 1 0.000374544 0.000243173 -0.000503915 9 1 -0.000083841 -0.000076277 -0.000139438 10 1 -0.000384914 -0.000023687 0.000248673 11 1 0.000251327 0.000462113 -0.000256870 12 1 0.000668218 0.001713276 -0.000178780 13 1 0.005465378 -0.011598358 -0.003327993 14 9 0.001020881 0.006583168 -0.003202282 15 1 -0.000279742 0.001338947 0.002208923 16 1 0.000186276 -0.000156822 -0.000444468 ------------------------------------------------------------------- Cartesian Forces: Max 0.011598358 RMS 0.003080124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013158472 RMS 0.002074195 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.68D-02 DEPred=-1.48D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 8.4853D-01 1.3845D+00 Trust test= 1.14D+00 RLast= 4.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00654 0.01382 0.02632 0.03084 Eigenvalues --- 0.04098 0.04674 0.04867 0.05115 0.05557 Eigenvalues --- 0.05917 0.06150 0.06444 0.07715 0.07887 Eigenvalues --- 0.07899 0.07920 0.09665 0.11182 0.11720 Eigenvalues --- 0.12062 0.12719 0.14922 0.15346 0.17930 Eigenvalues --- 0.19311 0.23999 0.27911 0.28265 0.28582 Eigenvalues --- 0.29427 0.33871 0.33917 0.33934 0.33979 Eigenvalues --- 0.33993 0.34139 0.34174 0.34465 0.38643 Eigenvalues --- 0.42072 0.52962 RFO step: Lambda=-2.03619343D-03 EMin= 5.45242239D-03 Quartic linear search produced a step of 0.02930. Iteration 1 RMS(Cart)= 0.01549269 RMS(Int)= 0.00018644 Iteration 2 RMS(Cart)= 0.00018318 RMS(Int)= 0.00009918 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89900 -0.00656 -0.00169 -0.02562 -0.02725 2.87175 R2 2.89370 0.00312 -0.00028 0.01219 0.01190 2.90560 R3 2.07774 -0.00191 -0.00015 -0.00608 -0.00624 2.07150 R4 2.07231 -0.00003 -0.00003 -0.00014 -0.00018 2.07213 R5 2.67298 -0.00729 -0.00204 -0.01939 -0.02139 2.65159 R6 2.13048 -0.01316 0.00122 -0.08849 -0.08727 2.04321 R7 2.60625 -0.00695 -0.00324 -0.00797 -0.01121 2.59504 R8 2.68946 0.00362 -0.00005 0.00898 0.00893 2.69839 R9 2.88795 0.00060 0.00012 0.00314 0.00321 2.89116 R10 2.08602 0.00022 -0.00003 0.00059 0.00056 2.08658 R11 2.06584 0.00024 -0.00004 0.00071 0.00067 2.06651 R12 2.89887 0.00006 0.00019 0.00292 0.00307 2.90194 R13 2.07421 0.00007 0.00000 0.00022 0.00022 2.07443 R14 2.07441 -0.00030 0.00001 -0.00094 -0.00092 2.07349 R15 2.06977 0.00038 -0.00006 0.00115 0.00109 2.07086 R16 2.07863 -0.00005 0.00001 -0.00018 -0.00016 2.07847 A1 1.91942 0.00050 -0.00201 0.00002 -0.00193 1.91748 A2 1.88847 -0.00171 0.00123 -0.01903 -0.01785 1.87061 A3 1.89910 0.00071 0.00042 0.00964 0.01005 1.90915 A4 1.93029 0.00088 0.00005 0.00278 0.00273 1.93302 A5 1.94653 -0.00069 0.00058 0.00295 0.00348 1.95000 A6 1.87853 0.00026 -0.00020 0.00312 0.00296 1.88149 A7 1.94938 0.00193 0.00158 0.00928 0.01051 1.95989 A8 1.93520 0.00066 0.00419 0.00607 0.00997 1.94517 A9 1.92861 -0.00190 -0.00191 -0.00820 -0.01019 1.91842 A10 1.91662 -0.00093 0.00216 -0.00003 0.00156 1.91817 A11 1.83706 0.00109 -0.00446 0.01237 0.00791 1.84497 A12 1.89386 -0.00093 -0.00118 -0.02023 -0.02127 1.87259 A13 1.97516 0.00056 -0.00244 -0.00883 -0.01126 1.96390 A14 1.95329 -0.00141 -0.00003 -0.00525 -0.00529 1.94800 A15 1.91540 0.00067 0.00043 0.00177 0.00216 1.91757 A16 1.82670 0.00154 -0.00037 0.01777 0.01740 1.84410 A17 1.92568 0.00002 -0.00009 -0.00598 -0.00613 1.91955 A18 1.95079 -0.00030 0.00017 -0.00073 -0.00054 1.95026 A19 1.88868 -0.00041 -0.00010 -0.00655 -0.00669 1.88198 A20 1.91974 -0.00084 0.00001 0.00000 -0.00017 1.91957 A21 1.89737 0.00022 -0.00018 0.00138 0.00126 1.89863 A22 1.91597 0.00031 0.00016 -0.00146 -0.00126 1.91471 A23 1.91622 0.00029 -0.00016 0.00026 0.00014 1.91636 A24 1.94093 0.00008 0.00016 -0.00203 -0.00181 1.93911 A25 1.87259 -0.00003 0.00000 0.00197 0.00195 1.87454 A26 1.92192 -0.00072 -0.00014 0.00021 -0.00002 1.92190 A27 1.91620 0.00099 -0.00046 0.00962 0.00917 1.92537 A28 1.90878 0.00027 0.00025 0.00203 0.00233 1.91111 A29 1.93999 -0.00003 0.00023 -0.00204 -0.00180 1.93820 A30 1.91035 -0.00005 0.00017 -0.00353 -0.00336 1.90699 A31 1.86561 -0.00045 -0.00004 -0.00644 -0.00651 1.85910 D1 -0.96989 -0.00017 -0.00380 -0.00566 -0.00960 -0.97950 D2 1.17391 0.00048 0.00200 0.00526 0.00744 1.18135 D3 -3.00865 -0.00151 0.00216 -0.02157 -0.01942 -3.02807 D4 1.14021 0.00016 -0.00413 -0.01406 -0.01831 1.12190 D5 -2.99917 0.00080 0.00167 -0.00314 -0.00127 -3.00044 D6 -0.89854 -0.00119 0.00183 -0.02997 -0.02812 -0.92667 D7 -3.10671 -0.00009 -0.00351 -0.01556 -0.01925 -3.12596 D8 -0.96290 0.00056 0.00229 -0.00464 -0.00221 -0.96511 D9 1.13772 -0.00144 0.00245 -0.03147 -0.02906 1.10866 D10 0.91891 -0.00091 0.00071 -0.01514 -0.01447 0.90444 D11 3.06043 -0.00077 0.00059 -0.01115 -0.01059 3.04984 D12 -1.18095 -0.00058 0.00043 -0.01219 -0.01178 -1.19273 D13 -1.16586 0.00033 0.00043 0.00670 0.00712 -1.15874 D14 0.97566 0.00047 0.00031 0.01069 0.01100 0.98666 D15 3.01747 0.00066 0.00015 0.00965 0.00981 3.02727 D16 3.02743 -0.00014 0.00027 -0.00103 -0.00078 3.02665 D17 -1.11424 0.00001 0.00015 0.00296 0.00311 -1.11113 D18 0.92756 0.00020 -0.00001 0.00192 0.00191 0.92948 D19 1.03144 0.00098 0.00368 0.01962 0.02341 1.05485 D20 -1.12293 -0.00054 -0.00343 0.00542 0.00195 -1.12097 D21 3.12488 0.00041 -0.00075 0.02240 0.02181 -3.13649 D22 -1.02983 -0.00029 -0.00085 -0.01235 -0.01310 -1.04293 D23 1.11419 -0.00076 -0.00069 -0.02234 -0.02301 1.09119 D24 3.13743 -0.00012 -0.00080 -0.01976 -0.02050 3.11693 D25 0.96039 -0.00014 -0.00008 0.00092 0.00082 0.96121 D26 -1.13822 -0.00012 0.00023 -0.00025 -0.00003 -1.13825 D27 3.10149 -0.00039 0.00023 -0.00260 -0.00239 3.09909 D28 -1.17779 -0.00003 -0.00054 0.00656 0.00602 -1.17177 D29 3.00679 -0.00001 -0.00024 0.00539 0.00517 3.01195 D30 0.96331 -0.00028 -0.00023 0.00304 0.00281 0.96612 D31 3.00297 0.00068 -0.00046 0.01941 0.01894 3.02191 D32 0.90436 0.00070 -0.00016 0.01824 0.01809 0.92245 D33 -1.13912 0.00043 -0.00015 0.01589 0.01573 -1.12339 D34 -0.91575 0.00041 0.00022 0.01387 0.01406 -0.90169 D35 -3.04321 -0.00033 0.00075 0.00292 0.00366 -3.03955 D36 1.18317 0.00027 0.00055 0.01428 0.01480 1.19797 D37 1.17142 0.00034 -0.00010 0.01573 0.01560 1.18702 D38 -0.95605 -0.00040 0.00043 0.00478 0.00520 -0.95084 D39 -3.01285 0.00020 0.00023 0.01614 0.01634 -2.99651 D40 -3.04206 0.00054 -0.00010 0.01707 0.01698 -3.02509 D41 1.11365 -0.00020 0.00043 0.00613 0.00658 1.12024 D42 -0.94315 0.00040 0.00023 0.01749 0.01772 -0.92543 Item Value Threshold Converged? Maximum Force 0.013158 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.070006 0.001800 NO RMS Displacement 0.015506 0.001200 NO Predicted change in Energy=-1.055323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013180 0.031984 0.008786 2 6 0 -0.016032 0.081746 1.527633 3 8 0 1.278570 0.016018 2.064798 4 6 0 2.104316 1.099201 1.636044 5 6 0 2.253990 1.125353 0.113671 6 6 0 0.869267 1.160709 -0.549264 7 1 0 0.952124 1.075610 -1.638660 8 1 0 0.394677 2.132020 -0.346661 9 1 0 2.795347 0.224696 -0.203801 10 1 0 2.856743 1.992555 -0.183973 11 1 0 1.682024 2.055997 1.990161 12 1 0 3.066199 0.952598 2.135179 13 1 0 -0.521907 0.964565 1.893359 14 9 0 -0.682879 -1.008459 2.030168 15 1 0 0.380459 -0.948815 -0.282270 16 1 0 -1.043555 0.102442 -0.359630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519664 0.000000 3 O 2.428179 1.403160 0.000000 4 C 2.875883 2.354324 1.427925 0.000000 5 C 2.519229 2.870784 2.447237 1.529937 0.000000 6 C 1.537579 2.502282 2.882909 2.510916 1.535640 7 H 2.176015 3.456949 3.865863 3.471568 2.183573 8 H 2.168603 2.808075 3.327742 2.814374 2.163869 9 H 2.823146 3.304867 2.736914 2.151118 1.097743 10 H 3.481013 3.851444 3.384420 2.162565 1.097242 11 H 3.300937 2.644805 2.080831 1.104169 2.171280 12 H 3.853784 3.260007 2.019345 1.093548 2.185412 13 H 2.163360 1.081220 2.042266 2.642232 3.301325 14 F 2.370022 1.373235 2.213150 3.516535 4.105035 15 H 1.096190 2.120144 2.691883 3.293323 2.822953 16 H 1.096525 2.148951 3.358211 3.858151 3.484848 6 7 8 9 10 6 C 0.000000 7 H 1.095851 0.000000 8 H 1.099877 1.759548 0.000000 9 H 2.169158 2.486030 3.069448 0.000000 10 H 2.185284 2.566023 2.471374 1.769035 0.000000 11 H 2.812614 3.829132 2.669041 3.067021 2.472013 12 H 3.475062 4.327390 3.832440 2.464555 2.550264 13 H 2.817844 3.828871 2.687149 3.993703 4.097237 14 F 3.710514 4.525138 4.083265 4.313855 5.141734 15 H 2.181813 2.502976 3.081541 2.686069 3.846206 16 H 2.194260 2.562364 2.487542 3.844008 4.337708 11 12 13 14 15 11 H 0.000000 12 H 1.776080 0.000000 13 H 2.461282 3.596266 0.000000 14 F 3.871079 4.232299 1.984301 0.000000 15 H 3.985839 4.083213 3.034576 2.545901 0.000000 16 H 4.094713 4.882306 2.468062 2.659947 1.771706 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.310753 1.266516 -0.155357 2 6 0 -0.995512 -0.005394 0.316585 3 8 0 -0.389737 -1.159930 -0.202011 4 6 0 0.978938 -1.281125 0.186590 5 6 0 1.808593 -0.088461 -0.292921 6 6 0 1.182670 1.221423 0.207692 7 1 0 1.702280 2.090961 -0.210398 8 1 0 1.297046 1.284075 1.299810 9 1 0 1.833037 -0.093275 -1.390381 10 1 0 2.842770 -0.191861 0.058827 11 1 0 1.050527 -1.373514 1.284556 12 1 0 1.328240 -2.220034 -0.251914 13 1 0 -1.027894 -0.059867 1.395946 14 9 0 -2.292928 -0.032510 -0.132580 15 1 0 -0.444863 1.322382 -1.241878 16 1 0 -0.810511 2.135404 0.289213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5466134 2.3355524 1.6808527 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.9014470208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.76D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000434 -0.000022 -0.002311 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101353. 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) = -371.010316617 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0085 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 0.000351954 0.000042814 -0.000226917 2 6 0.005445062 -0.011658441 -0.002340556 3 8 0.001230088 0.000210759 -0.001388670 4 6 0.000522866 0.000657571 0.000136277 5 6 0.000161336 -0.000608624 -0.000172132 6 6 -0.000140133 0.000046874 -0.000860228 7 1 0.000107412 0.000053362 0.000028681 8 1 -0.000141482 -0.000012345 -0.000001472 9 1 -0.000041148 0.000071546 0.000018842 10 1 -0.000091013 0.000086526 0.000060266 11 1 -0.000246435 -0.000112796 0.000130285 12 1 -0.000305684 -0.000118632 0.000140299 13 1 -0.006509901 0.012774052 0.004894220 14 9 -0.001067510 -0.001418596 0.000026472 15 1 0.000411457 -0.000176262 -0.000360553 16 1 0.000313132 0.000162193 -0.000084816 ------------------------------------------------------------------- Cartesian Forces: Max 0.012774052 RMS 0.002922700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015137391 RMS 0.001650412 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.87D-04 DEPred=-1.06D-03 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.40D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.00657 0.01358 0.02608 0.03080 Eigenvalues --- 0.04068 0.04687 0.04856 0.05139 0.05546 Eigenvalues --- 0.05953 0.06186 0.06459 0.07706 0.07882 Eigenvalues --- 0.07888 0.07925 0.09670 0.11182 0.11665 Eigenvalues --- 0.12019 0.12728 0.15083 0.17619 0.19248 Eigenvalues --- 0.23428 0.26379 0.28264 0.28562 0.29038 Eigenvalues --- 0.30950 0.33871 0.33913 0.33966 0.33978 Eigenvalues --- 0.34001 0.34140 0.34188 0.34473 0.38578 Eigenvalues --- 0.42029 0.52126 RFO step: Lambda=-2.79793469D-04 EMin= 5.38986534D-03 Quartic linear search produced a step of -0.38142. Iteration 1 RMS(Cart)= 0.00814036 RMS(Int)= 0.00007227 Iteration 2 RMS(Cart)= 0.00007409 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87175 0.00145 0.01039 -0.00979 0.00059 2.87234 R2 2.90560 0.00010 -0.00454 0.00607 0.00154 2.90714 R3 2.07150 0.00040 0.00238 -0.00207 0.00031 2.07181 R4 2.07213 -0.00025 0.00007 -0.00052 -0.00045 2.07168 R5 2.65159 0.00073 0.00816 -0.00937 -0.00122 2.65037 R6 2.04321 0.01514 0.03329 0.01538 0.04867 2.09188 R7 2.59504 0.00165 0.00428 -0.00601 -0.00173 2.59331 R8 2.69839 0.00004 -0.00341 0.00353 0.00011 2.69850 R9 2.89116 0.00016 -0.00123 0.00204 0.00082 2.89199 R10 2.08658 0.00004 -0.00021 0.00036 0.00015 2.08673 R11 2.06651 -0.00019 -0.00025 -0.00003 -0.00029 2.06622 R12 2.90194 -0.00001 -0.00117 0.00233 0.00117 2.90310 R13 2.07443 -0.00008 -0.00008 -0.00005 -0.00013 2.07430 R14 2.07349 0.00000 0.00035 -0.00041 -0.00006 2.07343 R15 2.07086 -0.00002 -0.00042 0.00045 0.00003 2.07089 R16 2.07847 0.00005 0.00006 0.00003 0.00009 2.07856 A1 1.91748 0.00075 0.00074 0.00178 0.00249 1.91997 A2 1.87061 0.00003 0.00681 -0.00911 -0.00229 1.86832 A3 1.90915 -0.00016 -0.00384 0.00631 0.00248 1.91163 A4 1.93302 -0.00039 -0.00104 -0.00255 -0.00354 1.92948 A5 1.95000 -0.00042 -0.00133 0.00147 0.00015 1.95016 A6 1.88149 0.00020 -0.00113 0.00176 0.00061 1.88210 A7 1.95989 -0.00138 -0.00401 -0.00228 -0.00629 1.95361 A8 1.94517 0.00025 -0.00380 0.00545 0.00167 1.94683 A9 1.91842 -0.00039 0.00389 -0.00514 -0.00122 1.91720 A10 1.91817 0.00023 -0.00059 -0.00029 -0.00082 1.91735 A11 1.84497 0.00109 -0.00302 0.00805 0.00501 1.84998 A12 1.87259 0.00031 0.00811 -0.00595 0.00216 1.87475 A13 1.96390 0.00060 0.00429 -0.00829 -0.00403 1.95988 A14 1.94800 -0.00017 0.00202 -0.00315 -0.00116 1.94684 A15 1.91757 -0.00018 -0.00082 -0.00137 -0.00218 1.91539 A16 1.84410 -0.00010 -0.00664 0.00871 0.00209 1.84619 A17 1.91955 0.00046 0.00234 -0.00282 -0.00045 1.91910 A18 1.95026 0.00002 0.00020 0.00196 0.00216 1.95242 A19 1.88198 -0.00005 0.00255 -0.00299 -0.00043 1.88156 A20 1.91957 0.00026 0.00007 0.00056 0.00064 1.92021 A21 1.89863 -0.00013 -0.00048 0.00136 0.00087 1.89951 A22 1.91471 -0.00005 0.00048 -0.00196 -0.00149 1.91322 A23 1.91636 -0.00007 -0.00005 0.00005 -0.00001 1.91635 A24 1.93911 -0.00009 0.00069 -0.00133 -0.00064 1.93847 A25 1.87454 0.00008 -0.00074 0.00139 0.00065 1.87519 A26 1.92190 -0.00029 0.00001 -0.00011 -0.00010 1.92180 A27 1.92537 0.00028 -0.00350 0.00454 0.00104 1.92641 A28 1.91111 -0.00010 -0.00089 0.00144 0.00055 1.91166 A29 1.93820 -0.00008 0.00069 -0.00143 -0.00074 1.93745 A30 1.90699 0.00025 0.00128 -0.00098 0.00030 1.90729 A31 1.85910 -0.00005 0.00248 -0.00354 -0.00105 1.85804 D1 -0.97950 0.00016 0.00366 -0.01026 -0.00657 -0.98607 D2 1.18135 -0.00037 -0.00284 -0.00823 -0.01108 1.17027 D3 -3.02807 -0.00008 0.00741 -0.01554 -0.00813 -3.03620 D4 1.12190 0.00014 0.00698 -0.01779 -0.01080 1.11110 D5 -3.00044 -0.00039 0.00048 -0.01576 -0.01531 -3.01575 D6 -0.92667 -0.00011 0.01073 -0.02307 -0.01237 -0.93903 D7 -3.12596 0.00030 0.00734 -0.01742 -0.01004 -3.13600 D8 -0.96511 -0.00023 0.00084 -0.01538 -0.01455 -0.97966 D9 1.10866 0.00005 0.01109 -0.02269 -0.01161 1.09706 D10 0.90444 0.00017 0.00552 -0.00997 -0.00444 0.89999 D11 3.04984 0.00006 0.00404 -0.00879 -0.00475 3.04509 D12 -1.19273 0.00011 0.00449 -0.00959 -0.00509 -1.19783 D13 -1.15874 -0.00009 -0.00271 0.00172 -0.00100 -1.15974 D14 0.98666 -0.00020 -0.00419 0.00289 -0.00130 0.98536 D15 3.02727 -0.00015 -0.00374 0.00209 -0.00165 3.02562 D16 3.02665 0.00020 0.00030 0.00024 0.00053 3.02718 D17 -1.11113 0.00010 -0.00118 0.00141 0.00023 -1.11091 D18 0.92948 0.00014 -0.00073 0.00061 -0.00012 0.92936 D19 1.05485 0.00000 -0.00893 0.02290 0.01395 1.06879 D20 -1.12097 0.00050 -0.00075 0.01768 0.01692 -1.10405 D21 -3.13649 -0.00055 -0.00832 0.02047 0.01210 -3.12439 D22 -1.04293 -0.00065 0.00500 -0.01751 -0.01254 -1.05548 D23 1.09119 -0.00031 0.00878 -0.02418 -0.01541 1.07578 D24 3.11693 -0.00051 0.00782 -0.02365 -0.01585 3.10108 D25 0.96121 0.00005 -0.00031 0.00015 -0.00018 0.96103 D26 -1.13825 0.00006 0.00001 -0.00110 -0.00109 -1.13935 D27 3.09909 0.00007 0.00091 -0.00245 -0.00154 3.09755 D28 -1.17177 0.00007 -0.00230 0.00599 0.00369 -1.16808 D29 3.01195 0.00008 -0.00197 0.00475 0.00277 3.01473 D30 0.96612 0.00009 -0.00107 0.00339 0.00232 0.96844 D31 3.02191 -0.00019 -0.00723 0.01036 0.00313 3.02504 D32 0.92245 -0.00018 -0.00690 0.00912 0.00221 0.92466 D33 -1.12339 -0.00016 -0.00600 0.00776 0.00176 -1.12163 D34 -0.90169 0.00017 -0.00536 0.01469 0.00934 -0.89235 D35 -3.03955 0.00007 -0.00140 0.00999 0.00859 -3.03095 D36 1.19797 0.00003 -0.00565 0.01578 0.01014 1.20811 D37 1.18702 0.00013 -0.00595 0.01675 0.01081 1.19782 D38 -0.95084 0.00003 -0.00198 0.01205 0.01006 -0.94078 D39 -2.99651 -0.00002 -0.00623 0.01784 0.01161 -2.98490 D40 -3.02509 0.00012 -0.00648 0.01768 0.01121 -3.01388 D41 1.12024 0.00002 -0.00251 0.01298 0.01046 1.13070 D42 -0.92543 -0.00002 -0.00676 0.01877 0.01201 -0.91342 Item Value Threshold Converged? Maximum Force 0.015137 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.045715 0.001800 NO RMS Displacement 0.008157 0.001200 NO Predicted change in Energy=-3.939382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012741 0.030974 0.010244 2 6 0 -0.014022 0.079699 1.529437 3 8 0 1.283223 0.003792 2.057118 4 6 0 2.104224 1.093347 1.635254 5 6 0 2.254328 1.127288 0.112639 6 6 0 0.869544 1.158959 -0.551783 7 1 0 0.954193 1.070504 -1.640790 8 1 0 0.394028 2.130887 -0.354103 9 1 0 2.800922 0.231586 -0.209601 10 1 0 2.851883 1.999969 -0.179292 11 1 0 1.673557 2.045207 1.992818 12 1 0 3.065837 0.952380 2.136197 13 1 0 -0.520744 0.988757 1.906584 14 9 0 -0.689883 -1.004776 2.029820 15 1 0 0.384409 -0.948962 -0.279561 16 1 0 -1.042596 0.098609 -0.359442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519975 0.000000 3 O 2.422799 1.402516 0.000000 4 C 2.872426 2.350669 1.427985 0.000000 5 C 2.520315 2.872311 2.446689 1.530373 0.000000 6 C 1.538392 2.505388 2.883038 2.512344 1.536257 7 H 2.177498 3.459693 3.862727 3.472111 2.183594 8 H 2.169756 2.814533 3.336043 2.821134 2.164665 9 H 2.829359 3.312285 2.737392 2.152095 1.097673 10 H 3.481226 3.849754 3.383334 2.161836 1.097209 11 H 3.291099 2.631704 2.079392 1.104248 2.171393 12 H 3.853091 3.258107 2.020839 1.093397 2.187220 13 H 2.184381 1.106974 2.060852 2.641025 3.307333 14 F 2.368541 1.372319 2.216101 3.516367 4.109703 15 H 1.096353 2.118812 2.678745 3.285621 2.821565 16 H 1.096287 2.150857 3.355322 3.856267 3.485792 6 7 8 9 10 6 C 0.000000 7 H 1.095867 0.000000 8 H 1.099926 1.758909 0.000000 9 H 2.169638 2.482436 3.069424 0.000000 10 H 2.185341 2.569262 2.467540 1.769377 0.000000 11 H 2.811916 3.830227 2.674430 3.067707 2.471551 12 H 3.477300 4.328813 3.837843 2.468298 2.550433 13 H 2.829388 3.842653 2.692948 4.010612 4.092437 14 F 3.711905 4.525832 4.085380 4.327738 5.143227 15 H 2.180089 2.501168 3.080765 2.690375 3.846385 16 H 2.194907 2.563904 2.488789 3.848735 4.337579 11 12 13 14 15 11 H 0.000000 12 H 1.775746 0.000000 13 H 2.436900 3.594108 0.000000 14 F 3.858707 4.236416 2.004487 0.000000 15 H 3.973746 4.079343 3.058313 2.547638 0.000000 16 H 4.086546 4.882250 2.489893 2.655266 1.772041 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.310642 1.263721 -0.157674 2 6 0 -0.995955 -0.008053 0.314830 3 8 0 -0.389069 -1.157184 -0.212653 4 6 0 0.976065 -1.281078 0.187601 5 6 0 1.811322 -0.089952 -0.287377 6 6 0 1.183621 1.222611 0.205832 7 1 0 1.703185 2.089832 -0.217141 8 1 0 1.298537 1.292425 1.297508 9 1 0 1.845831 -0.096361 -1.384488 10 1 0 2.841758 -0.194814 0.074666 11 1 0 1.036030 -1.369069 1.286703 12 1 0 1.327837 -2.222600 -0.242874 13 1 0 -1.021275 -0.069738 1.419794 14 9 0 -2.294827 -0.029375 -0.127593 15 1 0 -0.440956 1.314062 -1.245090 16 1 0 -0.811422 2.134610 0.281208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509011 2.3323873 1.6803688 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.7760366527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.75D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000306 0.000292 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=30101353. 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) = -371.010676925 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0086 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 0.000278039 0.000532411 -0.000604082 2 6 -0.000975721 0.000845378 0.001793844 3 8 0.000525462 0.000290020 -0.000550992 4 6 0.000171670 0.000871408 -0.000079858 5 6 0.000068752 -0.000420940 -0.000040511 6 6 -0.000207567 0.000144708 -0.000255610 7 1 0.000046697 -0.000119057 0.000066935 8 1 -0.000141019 -0.000128355 0.000129700 9 1 0.000000058 0.000062359 0.000105760 10 1 -0.000005424 0.000028039 -0.000078780 11 1 -0.000122190 -0.000130613 0.000102694 12 1 -0.000220082 -0.000366969 0.000039310 13 1 0.000844658 -0.000603501 -0.000723167 14 9 -0.000599420 -0.000962171 0.000386827 15 1 0.000138541 -0.000262596 -0.000219234 16 1 0.000197545 0.000219878 -0.000072835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793844 RMS 0.000478054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194100 RMS 0.000253004 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.60D-04 DEPred=-3.94D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 1.4270D+00 2.3425D-01 Trust test= 9.15D-01 RLast= 7.81D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00657 0.01233 0.02626 0.03039 Eigenvalues --- 0.04065 0.04687 0.04892 0.05139 0.05570 Eigenvalues --- 0.05961 0.06192 0.06585 0.07732 0.07882 Eigenvalues --- 0.07894 0.07966 0.09793 0.11168 0.11668 Eigenvalues --- 0.12039 0.12886 0.14962 0.17909 0.19124 Eigenvalues --- 0.24187 0.27991 0.28262 0.28497 0.29538 Eigenvalues --- 0.33334 0.33872 0.33932 0.33963 0.33981 Eigenvalues --- 0.34024 0.34139 0.34178 0.34469 0.38322 Eigenvalues --- 0.41745 0.51650 RFO step: Lambda=-2.73530916D-05 EMin= 5.32633085D-03 Quartic linear search produced a step of -0.06022. Iteration 1 RMS(Cart)= 0.00200594 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87234 0.00096 -0.00004 0.00361 0.00358 2.87591 R2 2.90714 -0.00027 -0.00009 -0.00081 -0.00090 2.90624 R3 2.07181 0.00034 -0.00002 0.00100 0.00098 2.07279 R4 2.07168 -0.00015 0.00003 -0.00041 -0.00038 2.07130 R5 2.65037 0.00018 0.00007 0.00072 0.00080 2.65117 R6 2.09188 -0.00112 -0.00293 -0.00050 -0.00343 2.08845 R7 2.59331 0.00119 0.00010 0.00267 0.00277 2.59608 R8 2.69850 -0.00001 -0.00001 -0.00029 -0.00029 2.69821 R9 2.89199 0.00000 -0.00005 -0.00027 -0.00032 2.89166 R10 2.08673 -0.00003 -0.00001 -0.00005 -0.00006 2.08666 R11 2.06622 -0.00013 0.00002 -0.00036 -0.00035 2.06587 R12 2.90310 0.00001 -0.00007 0.00001 -0.00006 2.90304 R13 2.07430 -0.00008 0.00001 -0.00022 -0.00021 2.07409 R14 2.07343 0.00004 0.00000 0.00011 0.00011 2.07353 R15 2.07089 -0.00005 0.00000 -0.00016 -0.00016 2.07073 R16 2.07856 -0.00003 -0.00001 -0.00005 -0.00006 2.07850 A1 1.91997 0.00029 -0.00015 0.00141 0.00126 1.92124 A2 1.86832 0.00000 0.00014 0.00182 0.00195 1.87028 A3 1.91163 0.00001 -0.00015 0.00014 -0.00001 1.91162 A4 1.92948 -0.00013 0.00021 -0.00049 -0.00029 1.92919 A5 1.95016 -0.00025 -0.00001 -0.00295 -0.00296 1.94720 A6 1.88210 0.00008 -0.00004 0.00026 0.00022 1.88232 A7 1.95361 -0.00054 0.00038 -0.00286 -0.00248 1.95113 A8 1.94683 -0.00023 -0.00010 -0.00186 -0.00196 1.94487 A9 1.91720 0.00018 0.00007 0.00110 0.00118 1.91838 A10 1.91735 0.00010 0.00005 -0.00126 -0.00122 1.91613 A11 1.84998 0.00035 -0.00030 0.00203 0.00173 1.85171 A12 1.87475 0.00019 -0.00013 0.00332 0.00320 1.87794 A13 1.95988 0.00024 0.00024 0.00094 0.00119 1.96106 A14 1.94684 0.00000 0.00007 -0.00163 -0.00156 1.94528 A15 1.91539 -0.00013 0.00013 0.00010 0.00023 1.91562 A16 1.84619 -0.00023 -0.00013 -0.00386 -0.00399 1.84220 A17 1.91910 0.00026 0.00003 0.00283 0.00285 1.92195 A18 1.95242 0.00004 -0.00013 0.00060 0.00046 1.95288 A19 1.88156 0.00005 0.00003 0.00183 0.00185 1.88341 A20 1.92021 0.00004 -0.00004 -0.00080 -0.00084 1.91937 A21 1.89951 -0.00005 -0.00005 -0.00054 -0.00059 1.89891 A22 1.91322 0.00001 0.00009 0.00064 0.00073 1.91396 A23 1.91635 0.00002 0.00000 0.00080 0.00080 1.91715 A24 1.93847 -0.00002 0.00004 -0.00022 -0.00018 1.93829 A25 1.87519 0.00000 -0.00004 0.00014 0.00010 1.87529 A26 1.92180 -0.00005 0.00001 -0.00010 -0.00010 1.92170 A27 1.92641 -0.00003 -0.00006 -0.00041 -0.00047 1.92594 A28 1.91166 -0.00008 -0.00003 -0.00141 -0.00144 1.91022 A29 1.93745 -0.00002 0.00004 -0.00009 -0.00005 1.93740 A30 1.90729 0.00010 -0.00002 0.00074 0.00073 1.90802 A31 1.85804 0.00007 0.00006 0.00130 0.00137 1.85941 D1 -0.98607 0.00020 0.00040 0.00222 0.00261 -0.98346 D2 1.17027 -0.00023 0.00067 -0.00293 -0.00227 1.16801 D3 -3.03620 -0.00002 0.00049 0.00076 0.00124 -3.03495 D4 1.11110 0.00022 0.00065 0.00351 0.00416 1.11526 D5 -3.01575 -0.00022 0.00092 -0.00164 -0.00072 -3.01647 D6 -0.93903 -0.00001 0.00074 0.00205 0.00279 -0.93624 D7 -3.13600 0.00032 0.00060 0.00489 0.00549 -3.13051 D8 -0.97966 -0.00011 0.00088 -0.00026 0.00061 -0.97904 D9 1.09706 0.00010 0.00070 0.00342 0.00412 1.10118 D10 0.89999 0.00005 0.00027 -0.00040 -0.00013 0.89987 D11 3.04509 -0.00002 0.00029 -0.00086 -0.00058 3.04452 D12 -1.19783 0.00000 0.00031 -0.00036 -0.00005 -1.19788 D13 -1.15974 -0.00005 0.00006 -0.00320 -0.00314 -1.16288 D14 0.98536 -0.00012 0.00008 -0.00367 -0.00359 0.98177 D15 3.02562 -0.00010 0.00010 -0.00316 -0.00306 3.02256 D16 3.02718 0.00010 -0.00003 -0.00123 -0.00127 3.02592 D17 -1.11091 0.00003 -0.00001 -0.00170 -0.00171 -1.11262 D18 0.92936 0.00005 0.00001 -0.00120 -0.00119 0.92817 D19 1.06879 -0.00019 -0.00084 0.00054 -0.00030 1.06849 D20 -1.10405 0.00042 -0.00102 0.00591 0.00489 -1.09916 D21 -3.12439 -0.00005 -0.00073 0.00155 0.00082 -3.12357 D22 -1.05548 -0.00027 0.00076 -0.00483 -0.00407 -1.05955 D23 1.07578 -0.00002 0.00093 -0.00227 -0.00134 1.07443 D24 3.10108 -0.00016 0.00095 -0.00215 -0.00121 3.09987 D25 0.96103 0.00007 0.00001 0.00359 0.00360 0.96463 D26 -1.13935 0.00005 0.00007 0.00343 0.00350 -1.13585 D27 3.09755 0.00007 0.00009 0.00321 0.00330 3.10086 D28 -1.16808 0.00006 -0.00022 0.00260 0.00238 -1.16570 D29 3.01473 0.00004 -0.00017 0.00245 0.00228 3.01701 D30 0.96844 0.00006 -0.00014 0.00222 0.00209 0.97053 D31 3.02504 -0.00020 -0.00019 -0.00198 -0.00217 3.02286 D32 0.92466 -0.00022 -0.00013 -0.00214 -0.00227 0.92239 D33 -1.12163 -0.00020 -0.00011 -0.00236 -0.00247 -1.12409 D34 -0.89235 -0.00003 -0.00056 -0.00161 -0.00217 -0.89452 D35 -3.03095 0.00004 -0.00052 -0.00095 -0.00147 -3.03243 D36 1.20811 -0.00009 -0.00061 -0.00295 -0.00356 1.20455 D37 1.19782 -0.00005 -0.00065 -0.00228 -0.00293 1.19489 D38 -0.94078 0.00002 -0.00061 -0.00162 -0.00223 -0.94301 D39 -2.98490 -0.00011 -0.00070 -0.00362 -0.00431 -2.98922 D40 -3.01388 -0.00005 -0.00067 -0.00173 -0.00241 -3.01629 D41 1.13070 0.00003 -0.00063 -0.00108 -0.00171 1.12899 D42 -0.91342 -0.00011 -0.00072 -0.00307 -0.00379 -0.91721 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.007783 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-1.496900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012305 0.031495 0.010054 2 6 0 -0.014288 0.078453 1.531197 3 8 0 1.284619 0.004832 2.056224 4 6 0 2.103516 1.095923 1.634766 5 6 0 2.254630 1.126927 0.112358 6 6 0 0.869786 1.159046 -0.551840 7 1 0 0.954256 1.070036 -1.640730 8 1 0 0.393323 2.130270 -0.353156 9 1 0 2.800430 0.229931 -0.207244 10 1 0 2.853133 1.998360 -0.181570 11 1 0 1.671624 2.046922 1.993040 12 1 0 3.063954 0.952559 2.136881 13 1 0 -0.518536 0.987440 1.906506 14 9 0 -0.689663 -1.007975 2.032024 15 1 0 0.383239 -0.948726 -0.282927 16 1 0 -1.041555 0.102727 -0.360042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521868 0.000000 3 O 2.422712 1.402937 0.000000 4 C 2.872175 2.351822 1.427830 0.000000 5 C 2.519808 2.874090 2.445125 1.530203 0.000000 6 C 1.537915 2.507651 2.882064 2.511437 1.536224 7 H 2.176671 3.461566 3.861511 3.471360 2.183467 8 H 2.168251 2.815472 3.334217 2.818947 2.165148 9 H 2.828087 3.311761 2.733430 2.151425 1.097563 10 H 3.480807 3.852496 3.382619 2.162266 1.097267 11 H 3.290866 2.632579 2.079399 1.104214 2.173304 12 H 3.851638 3.256761 2.017604 1.093213 2.187259 13 H 2.183261 1.105160 2.058956 2.638327 3.305885 14 F 2.372272 1.373784 2.219043 3.519382 4.112394 15 H 1.096871 2.122303 2.682049 3.288995 2.822533 16 H 1.096084 2.152359 3.355444 3.854499 3.483817 6 7 8 9 10 6 C 0.000000 7 H 1.095783 0.000000 8 H 1.099894 1.759713 0.000000 9 H 2.170113 2.483751 3.070301 0.000000 10 H 2.185227 2.568398 2.469314 1.769401 0.000000 11 H 2.812060 3.830562 2.673132 3.068698 2.475328 12 H 3.476526 4.328391 3.836608 2.467094 2.552128 13 H 2.828489 3.841721 2.691397 4.007155 4.092698 14 F 3.715403 4.528767 4.087851 4.327526 5.146791 15 H 2.179850 2.499018 3.079813 2.690312 3.846553 16 H 2.192218 2.561076 2.483918 3.847126 4.335190 11 12 13 14 15 11 H 0.000000 12 H 1.776768 0.000000 13 H 2.434501 3.590060 0.000000 14 F 3.861294 4.236075 2.006668 0.000000 15 H 3.976666 4.081249 3.058685 2.552181 0.000000 16 H 4.083899 4.879758 2.488675 2.660727 1.772438 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.308898 1.264284 -0.156664 2 6 0 -0.997414 -0.008303 0.315089 3 8 0 -0.388103 -1.156482 -0.212792 4 6 0 0.976332 -1.280909 0.189121 5 6 0 1.811330 -0.090944 -0.288668 6 6 0 1.185078 1.221782 0.205846 7 1 0 1.704673 2.088751 -0.217386 8 1 0 1.299087 1.290760 1.297639 9 1 0 1.842785 -0.098682 -1.385753 10 1 0 2.842760 -0.195631 0.070761 11 1 0 1.035121 -1.369291 1.288222 12 1 0 1.324415 -2.222828 -0.243016 13 1 0 -1.019703 -0.070223 1.418289 14 9 0 -2.297473 -0.028945 -0.128423 15 1 0 -0.439490 1.318713 -1.244372 16 1 0 -0.806130 2.135334 0.285413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510812 2.3293071 1.6790465 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.6813031139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.77D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000044 0.000235 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.010691310 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0086 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 -0.000103452 -0.000064869 -0.000065051 2 6 0.000003308 -0.000222631 0.000358713 3 8 -0.000269304 -0.000252702 -0.000166925 4 6 0.000252891 0.000217962 0.000047682 5 6 0.000008736 0.000094285 -0.000002464 6 6 -0.000010016 0.000058980 0.000023109 7 1 -0.000013548 -0.000040579 0.000016296 8 1 0.000019422 -0.000008984 0.000012984 9 1 -0.000021001 0.000025344 0.000056874 10 1 -0.000000974 0.000014526 -0.000050088 11 1 -0.000029033 -0.000077267 -0.000041814 12 1 0.000015244 0.000044304 0.000001635 13 1 0.000020412 -0.000094348 -0.000123506 14 9 0.000154514 0.000289526 -0.000081446 15 1 -0.000007082 0.000000492 0.000063523 16 1 -0.000020116 0.000015962 -0.000049521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358713 RMS 0.000116823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337148 RMS 0.000059847 Search for a local minimum. Step number 7 out of a maximum of 99 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= -1.44D-05 DEPred=-1.50D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.4270D+00 6.1904D-02 Trust test= 9.61D-01 RLast= 2.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00531 0.00651 0.01146 0.02605 0.02903 Eigenvalues --- 0.04084 0.04689 0.04963 0.05129 0.05603 Eigenvalues --- 0.05830 0.06207 0.06686 0.07729 0.07883 Eigenvalues --- 0.07886 0.07949 0.09575 0.11235 0.11714 Eigenvalues --- 0.12004 0.12888 0.14986 0.17907 0.19149 Eigenvalues --- 0.24289 0.28007 0.28274 0.28525 0.29604 Eigenvalues --- 0.33064 0.33844 0.33906 0.33976 0.33997 Eigenvalues --- 0.34032 0.34137 0.34222 0.34463 0.38807 Eigenvalues --- 0.42490 0.57066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.83970909D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98571 0.01429 Iteration 1 RMS(Cart)= 0.00107220 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87591 0.00002 -0.00005 0.00014 0.00009 2.87601 R2 2.90624 0.00007 0.00001 0.00034 0.00035 2.90659 R3 2.07279 -0.00002 -0.00001 0.00000 -0.00002 2.07277 R4 2.07130 0.00004 0.00001 0.00005 0.00006 2.07136 R5 2.65117 -0.00011 -0.00001 -0.00055 -0.00056 2.65060 R6 2.08845 -0.00012 0.00005 -0.00033 -0.00028 2.08817 R7 2.59608 -0.00034 -0.00004 -0.00053 -0.00057 2.59550 R8 2.69821 0.00027 0.00000 0.00065 0.00066 2.69887 R9 2.89166 -0.00003 0.00000 -0.00003 -0.00003 2.89164 R10 2.08666 -0.00007 0.00000 -0.00021 -0.00021 2.08645 R11 2.06587 0.00001 0.00000 -0.00002 -0.00001 2.06586 R12 2.90304 0.00002 0.00000 0.00030 0.00030 2.90334 R13 2.07409 -0.00004 0.00000 -0.00015 -0.00015 2.07395 R14 2.07353 0.00002 0.00000 0.00007 0.00006 2.07360 R15 2.07073 -0.00001 0.00000 -0.00005 -0.00005 2.07068 R16 2.07850 -0.00002 0.00000 -0.00006 -0.00006 2.07844 A1 1.92124 -0.00003 -0.00002 -0.00024 -0.00026 1.92098 A2 1.87028 -0.00005 -0.00003 -0.00046 -0.00048 1.86979 A3 1.91162 0.00006 0.00000 0.00074 0.00074 1.91236 A4 1.92919 0.00004 0.00000 0.00023 0.00023 1.92943 A5 1.94720 -0.00003 0.00004 -0.00048 -0.00044 1.94676 A6 1.88232 0.00000 0.00000 0.00022 0.00021 1.88253 A7 1.95113 0.00001 0.00004 -0.00061 -0.00058 1.95055 A8 1.94487 -0.00008 0.00003 -0.00066 -0.00063 1.94424 A9 1.91838 0.00003 -0.00002 0.00032 0.00030 1.91868 A10 1.91613 0.00005 0.00002 0.00045 0.00046 1.91659 A11 1.85171 0.00000 -0.00002 0.00043 0.00041 1.85211 A12 1.87794 0.00000 -0.00005 0.00015 0.00011 1.87805 A13 1.96106 0.00002 -0.00002 -0.00040 -0.00042 1.96064 A14 1.94528 -0.00005 0.00002 -0.00081 -0.00079 1.94449 A15 1.91562 -0.00003 0.00000 -0.00053 -0.00053 1.91509 A16 1.84220 0.00006 0.00006 0.00040 0.00045 1.84265 A17 1.92195 0.00001 -0.00004 0.00008 0.00004 1.92200 A18 1.95288 0.00001 -0.00001 0.00051 0.00050 1.95339 A19 1.88341 0.00000 -0.00003 0.00037 0.00034 1.88375 A20 1.91937 -0.00001 0.00001 0.00014 0.00015 1.91952 A21 1.89891 -0.00004 0.00001 -0.00078 -0.00077 1.89814 A22 1.91396 0.00004 -0.00001 0.00059 0.00058 1.91454 A23 1.91715 0.00001 -0.00001 0.00004 0.00003 1.91718 A24 1.93829 -0.00001 0.00000 -0.00006 -0.00005 1.93824 A25 1.87529 0.00000 0.00000 0.00005 0.00005 1.87534 A26 1.92170 0.00007 0.00000 0.00077 0.00077 1.92247 A27 1.92594 -0.00005 0.00001 -0.00043 -0.00043 1.92551 A28 1.91022 0.00001 0.00002 -0.00010 -0.00008 1.91013 A29 1.93740 -0.00001 0.00000 -0.00017 -0.00017 1.93723 A30 1.90802 -0.00004 -0.00001 -0.00026 -0.00027 1.90774 A31 1.85941 0.00002 -0.00002 0.00018 0.00016 1.85957 D1 -0.98346 0.00000 -0.00004 -0.00049 -0.00053 -0.98399 D2 1.16801 0.00002 0.00003 -0.00084 -0.00081 1.16720 D3 -3.03495 -0.00002 -0.00002 -0.00086 -0.00087 -3.03583 D4 1.11526 0.00001 -0.00006 -0.00062 -0.00068 1.11457 D5 -3.01647 0.00002 0.00001 -0.00097 -0.00096 -3.01743 D6 -0.93624 -0.00002 -0.00004 -0.00099 -0.00103 -0.93727 D7 -3.13051 0.00001 -0.00008 -0.00023 -0.00031 -3.13082 D8 -0.97904 0.00003 -0.00001 -0.00058 -0.00059 -0.97963 D9 1.10118 -0.00001 -0.00006 -0.00059 -0.00065 1.10053 D10 0.89987 -0.00004 0.00000 -0.00142 -0.00142 0.89845 D11 3.04452 -0.00003 0.00001 -0.00141 -0.00140 3.04311 D12 -1.19788 -0.00003 0.00000 -0.00151 -0.00151 -1.19939 D13 -1.16288 0.00002 0.00004 -0.00086 -0.00081 -1.16369 D14 0.98177 0.00002 0.00005 -0.00085 -0.00079 0.98097 D15 3.02256 0.00002 0.00004 -0.00095 -0.00090 3.02166 D16 3.02592 0.00000 0.00002 -0.00097 -0.00095 3.02497 D17 -1.11262 0.00001 0.00002 -0.00096 -0.00093 -1.11355 D18 0.92817 0.00001 0.00002 -0.00106 -0.00104 0.92713 D19 1.06849 0.00005 0.00000 0.00274 0.00275 1.07124 D20 -1.09916 0.00010 -0.00007 0.00369 0.00362 -1.09554 D21 -3.12357 0.00008 -0.00001 0.00306 0.00305 -3.12052 D22 -1.05955 -0.00002 0.00006 -0.00227 -0.00221 -1.06176 D23 1.07443 -0.00006 0.00002 -0.00307 -0.00305 1.07138 D24 3.09987 -0.00004 0.00002 -0.00268 -0.00266 3.09721 D25 0.96463 -0.00006 -0.00005 -0.00028 -0.00033 0.96430 D26 -1.13585 -0.00005 -0.00005 0.00007 0.00002 -1.13583 D27 3.10086 -0.00005 -0.00005 0.00013 0.00008 3.10094 D28 -1.16570 0.00001 -0.00003 0.00087 0.00084 -1.16486 D29 3.01701 0.00002 -0.00003 0.00123 0.00119 3.01820 D30 0.97053 0.00002 -0.00003 0.00128 0.00125 0.97178 D31 3.02286 -0.00001 0.00003 0.00002 0.00005 3.02291 D32 0.92239 0.00001 0.00003 0.00037 0.00040 0.92279 D33 -1.12409 0.00001 0.00004 0.00043 0.00046 -1.12363 D34 -0.89452 0.00001 0.00003 0.00151 0.00154 -0.89298 D35 -3.03243 0.00004 0.00002 0.00165 0.00167 -3.03076 D36 1.20455 0.00004 0.00005 0.00169 0.00175 1.20630 D37 1.19489 -0.00004 0.00004 0.00066 0.00070 1.19559 D38 -0.94301 -0.00001 0.00003 0.00079 0.00082 -0.94219 D39 -2.98922 -0.00001 0.00006 0.00084 0.00090 -2.98831 D40 -3.01629 -0.00003 0.00003 0.00071 0.00074 -3.01555 D41 1.12899 -0.00001 0.00002 0.00084 0.00087 1.12986 D42 -0.91721 -0.00001 0.00005 0.00089 0.00095 -0.91626 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003693 0.001800 NO RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-1.108045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012821 0.031421 0.010109 2 6 0 -0.013832 0.078259 1.531304 3 8 0 1.285326 0.003030 2.054682 4 6 0 2.103721 1.095588 1.634869 5 6 0 2.254779 1.127675 0.112492 6 6 0 0.869848 1.158693 -0.551944 7 1 0 0.954648 1.068726 -1.640705 8 1 0 0.393298 2.130012 -0.354099 9 1 0 2.801251 0.231095 -0.206863 10 1 0 2.852646 1.999563 -0.181508 11 1 0 1.670044 2.045453 1.993644 12 1 0 3.064070 0.953033 2.137370 13 1 0 -0.516582 0.988031 1.906282 14 9 0 -0.690345 -1.006804 2.032723 15 1 0 0.382102 -0.949097 -0.282685 16 1 0 -1.041992 0.103542 -0.360128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521916 0.000000 3 O 2.422039 1.402639 0.000000 4 C 2.872637 2.351534 1.428179 0.000000 5 C 2.520767 2.874178 2.444743 1.530189 0.000000 6 C 1.538100 2.507619 2.881437 2.511688 1.536383 7 H 2.176508 3.461303 3.860173 3.471379 2.183464 8 H 2.168333 2.816060 3.334966 2.819854 2.165064 9 H 2.829479 3.311989 2.732147 2.150784 1.097486 10 H 3.481552 3.852510 3.382777 2.162703 1.097301 11 H 3.289798 2.630408 2.079237 1.104101 2.173238 12 H 3.852515 3.256689 2.018235 1.093206 2.187597 13 H 2.182740 1.105012 2.058913 2.636516 3.304183 14 F 2.372323 1.373481 2.218901 3.519253 4.113033 15 H 1.096863 2.121976 2.680605 3.289638 2.824193 16 H 1.096116 2.152967 3.355268 3.854825 3.484383 6 7 8 9 10 6 C 0.000000 7 H 1.095758 0.000000 8 H 1.099865 1.759772 0.000000 9 H 2.170216 2.483439 3.070148 0.000000 10 H 2.185354 2.568679 2.468846 1.769396 0.000000 11 H 2.811881 3.830702 2.673786 3.068185 2.476276 12 H 3.476969 4.328614 3.837411 2.466920 2.552865 13 H 2.827400 3.840853 2.690971 4.005790 4.090692 14 F 3.715384 4.528565 4.087886 4.328900 5.147217 15 H 2.180178 2.498727 3.079958 2.692746 3.848171 16 H 2.192093 2.560865 2.483279 3.848413 4.335321 11 12 13 14 15 11 H 0.000000 12 H 1.776893 0.000000 13 H 2.430454 3.588272 0.000000 14 F 3.858657 4.236454 2.006376 0.000000 15 H 3.975902 4.082612 3.058051 2.552369 0.000000 16 H 4.082451 4.880459 2.488974 2.661251 1.772594 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.309394 1.264390 -0.156943 2 6 0 -0.997320 -0.008633 0.314650 3 8 0 -0.387760 -1.155694 -0.214578 4 6 0 0.976300 -1.280991 0.189571 5 6 0 1.811839 -0.091178 -0.287604 6 6 0 1.184835 1.221975 0.205314 7 1 0 1.704081 2.088550 -0.219090 8 1 0 1.299019 1.292153 1.296983 9 1 0 1.844079 -0.099943 -1.384581 10 1 0 2.843055 -0.195240 0.072721 11 1 0 1.032796 -1.368334 1.288762 12 1 0 1.324742 -2.223353 -0.241290 13 1 0 -1.018190 -0.070671 1.417722 14 9 0 -2.297604 -0.029464 -0.127253 15 1 0 -0.440465 1.318558 -1.244599 16 1 0 -0.806169 2.135632 0.285349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519497 2.3291678 1.6790011 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.6880439761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.77D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000020 -0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.010692802 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0086 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 -0.000009389 -0.000047727 -0.000054133 2 6 -0.000073235 -0.000090861 0.000064525 3 8 0.000000767 -0.000109470 -0.000022018 4 6 0.000034650 0.000116219 0.000009502 5 6 -0.000011836 0.000014257 0.000000951 6 6 0.000013214 0.000019172 0.000058707 7 1 -0.000002770 -0.000005372 -0.000000422 8 1 -0.000004971 -0.000003464 0.000004042 9 1 0.000007652 -0.000000659 -0.000007666 10 1 -0.000021930 0.000001502 -0.000024070 11 1 -0.000000611 -0.000014334 0.000001552 12 1 -0.000001594 0.000011995 -0.000010104 13 1 -0.000000716 -0.000009185 -0.000014715 14 9 0.000084522 0.000111763 -0.000010747 15 1 -0.000006476 0.000007544 0.000009491 16 1 -0.000007278 -0.000001380 -0.000004895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116219 RMS 0.000039980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136392 RMS 0.000021232 Search for a local minimum. Step number 8 out of a maximum of 99 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= -1.49D-06 DEPred=-1.11D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-03 DXNew= 1.4270D+00 2.8676D-02 Trust test= 1.35D+00 RLast= 9.56D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00527 0.00647 0.01000 0.02483 0.02752 Eigenvalues --- 0.04101 0.04654 0.04978 0.05106 0.05649 Eigenvalues --- 0.05793 0.06274 0.06664 0.07722 0.07883 Eigenvalues --- 0.07898 0.07981 0.09374 0.11103 0.11759 Eigenvalues --- 0.12021 0.12916 0.15085 0.17939 0.19309 Eigenvalues --- 0.24516 0.27988 0.28371 0.28645 0.29606 Eigenvalues --- 0.33049 0.33862 0.33933 0.33995 0.34026 Eigenvalues --- 0.34078 0.34159 0.34261 0.34472 0.37645 Eigenvalues --- 0.43181 0.56092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.66960176D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35556 -0.34766 -0.00790 Iteration 1 RMS(Cart)= 0.00048619 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87601 0.00002 0.00006 0.00009 0.00015 2.87615 R2 2.90659 0.00001 0.00012 0.00000 0.00012 2.90670 R3 2.07277 -0.00002 0.00000 -0.00005 -0.00004 2.07273 R4 2.07136 0.00001 0.00002 0.00001 0.00003 2.07139 R5 2.65060 0.00003 -0.00019 0.00011 -0.00008 2.65052 R6 2.08817 -0.00001 -0.00013 0.00012 0.00000 2.08817 R7 2.59550 -0.00014 -0.00018 -0.00018 -0.00036 2.59514 R8 2.69887 0.00008 0.00023 0.00008 0.00031 2.69918 R9 2.89164 -0.00001 -0.00001 -0.00001 -0.00003 2.89161 R10 2.08645 -0.00001 -0.00008 0.00000 -0.00008 2.08637 R11 2.06586 -0.00001 -0.00001 -0.00003 -0.00004 2.06582 R12 2.90334 -0.00003 0.00011 -0.00014 -0.00004 2.90331 R13 2.07395 0.00001 -0.00005 0.00008 0.00003 2.07398 R14 2.07360 -0.00001 0.00002 -0.00005 -0.00003 2.07357 R15 2.07068 0.00000 -0.00002 0.00002 0.00000 2.07068 R16 2.07844 0.00000 -0.00002 0.00000 -0.00002 2.07842 A1 1.92098 -0.00003 -0.00008 -0.00030 -0.00038 1.92060 A2 1.86979 0.00000 -0.00016 0.00018 0.00003 1.86982 A3 1.91236 0.00002 0.00026 0.00000 0.00026 1.91262 A4 1.92943 0.00001 0.00008 0.00013 0.00022 1.92965 A5 1.94676 0.00000 -0.00018 -0.00003 -0.00021 1.94655 A6 1.88253 0.00000 0.00008 0.00003 0.00010 1.88264 A7 1.95055 0.00000 -0.00022 -0.00002 -0.00024 1.95031 A8 1.94424 -0.00001 -0.00024 -0.00004 -0.00028 1.94396 A9 1.91868 0.00003 0.00012 0.00028 0.00040 1.91908 A10 1.91659 0.00001 0.00016 -0.00006 0.00009 1.91668 A11 1.85211 -0.00002 0.00016 -0.00013 0.00003 1.85215 A12 1.87805 -0.00001 0.00006 -0.00004 0.00002 1.87807 A13 1.96064 -0.00002 -0.00014 -0.00017 -0.00031 1.96033 A14 1.94449 -0.00001 -0.00029 -0.00025 -0.00055 1.94395 A15 1.91509 -0.00001 -0.00019 0.00015 -0.00004 1.91506 A16 1.84265 0.00001 0.00013 -0.00009 0.00004 1.84269 A17 1.92200 0.00002 0.00004 0.00028 0.00032 1.92231 A18 1.95339 0.00000 0.00018 -0.00008 0.00010 1.95348 A19 1.88375 0.00000 0.00014 0.00000 0.00013 1.88388 A20 1.91952 0.00000 0.00005 -0.00008 -0.00003 1.91948 A21 1.89814 0.00000 -0.00028 0.00017 -0.00011 1.89802 A22 1.91454 0.00001 0.00021 0.00010 0.00032 1.91485 A23 1.91718 0.00000 0.00002 0.00004 0.00006 1.91724 A24 1.93824 -0.00001 -0.00002 -0.00020 -0.00022 1.93802 A25 1.87534 0.00000 0.00002 -0.00002 -0.00001 1.87533 A26 1.92247 0.00004 0.00027 0.00011 0.00039 1.92286 A27 1.92551 -0.00002 -0.00015 0.00003 -0.00012 1.92539 A28 1.91013 0.00000 -0.00004 0.00000 -0.00004 1.91009 A29 1.93723 -0.00001 -0.00006 -0.00012 -0.00018 1.93705 A30 1.90774 -0.00002 -0.00009 0.00000 -0.00009 1.90765 A31 1.85957 0.00001 0.00007 -0.00002 0.00004 1.85961 D1 -0.98399 0.00000 -0.00017 -0.00017 -0.00033 -0.98432 D2 1.16720 0.00000 -0.00031 -0.00029 -0.00059 1.16661 D3 -3.03583 0.00000 -0.00030 -0.00018 -0.00048 -3.03631 D4 1.11457 0.00000 -0.00021 -0.00006 -0.00027 1.11430 D5 -3.01743 0.00000 -0.00035 -0.00018 -0.00053 -3.01796 D6 -0.93727 0.00000 -0.00034 -0.00008 -0.00042 -0.93769 D7 -3.13082 0.00000 -0.00007 0.00007 0.00000 -3.13082 D8 -0.97963 0.00001 -0.00020 -0.00005 -0.00026 -0.97989 D9 1.10053 0.00001 -0.00020 0.00005 -0.00014 1.10038 D10 0.89845 0.00000 -0.00051 0.00014 -0.00037 0.89808 D11 3.04311 -0.00001 -0.00050 0.00008 -0.00042 3.04269 D12 -1.19939 -0.00001 -0.00054 0.00007 -0.00047 -1.19986 D13 -1.16369 0.00001 -0.00031 0.00001 -0.00030 -1.16399 D14 0.98097 0.00000 -0.00031 -0.00004 -0.00035 0.98062 D15 3.02166 0.00000 -0.00034 -0.00006 -0.00040 3.02125 D16 3.02497 0.00000 -0.00035 -0.00009 -0.00044 3.02452 D17 -1.11355 0.00000 -0.00034 -0.00015 -0.00049 -1.11405 D18 0.92713 0.00000 -0.00038 -0.00016 -0.00054 0.92659 D19 1.07124 0.00002 0.00097 0.00045 0.00143 1.07266 D20 -1.09554 0.00003 0.00133 0.00056 0.00188 -1.09365 D21 -3.12052 0.00005 0.00109 0.00071 0.00180 -3.11873 D22 -1.06176 -0.00001 -0.00082 -0.00041 -0.00123 -1.06299 D23 1.07138 0.00000 -0.00109 -0.00013 -0.00122 1.07016 D24 3.09721 -0.00001 -0.00096 -0.00011 -0.00107 3.09615 D25 0.96430 0.00000 -0.00009 0.00036 0.00027 0.96457 D26 -1.13583 0.00000 0.00003 0.00025 0.00029 -1.13554 D27 3.10094 -0.00001 0.00005 0.00013 0.00018 3.10112 D28 -1.16486 0.00001 0.00032 0.00015 0.00047 -1.16439 D29 3.01820 0.00000 0.00044 0.00004 0.00049 3.01869 D30 0.97178 0.00000 0.00046 -0.00008 0.00038 0.97216 D31 3.02291 0.00000 0.00000 0.00002 0.00002 3.02294 D32 0.92279 0.00000 0.00013 -0.00008 0.00004 0.92283 D33 -1.12363 -0.00001 0.00015 -0.00021 -0.00007 -1.12370 D34 -0.89298 -0.00001 0.00053 -0.00035 0.00018 -0.89280 D35 -3.03076 0.00000 0.00058 -0.00038 0.00020 -3.03056 D36 1.20630 0.00000 0.00059 -0.00028 0.00031 1.20661 D37 1.19559 -0.00001 0.00022 -0.00017 0.00006 1.19565 D38 -0.94219 0.00000 0.00028 -0.00020 0.00008 -0.94211 D39 -2.98831 0.00000 0.00029 -0.00010 0.00019 -2.98813 D40 -3.01555 -0.00002 0.00024 -0.00029 -0.00005 -3.01559 D41 1.12986 -0.00001 0.00030 -0.00033 -0.00003 1.12983 D42 -0.91626 0.00000 0.00031 -0.00023 0.00008 -0.91618 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-1.884865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013008 0.031225 0.009971 2 6 0 -0.013610 0.078133 1.531242 3 8 0 1.285723 0.002220 2.053966 4 6 0 2.103702 1.095608 1.634945 5 6 0 2.254812 1.127863 0.112590 6 6 0 0.869893 1.158519 -0.551844 7 1 0 0.954914 1.068451 -1.640580 8 1 0 0.393266 2.129818 -0.354143 9 1 0 2.801564 0.231413 -0.206704 10 1 0 2.852315 1.999901 -0.181652 11 1 0 1.669310 2.044976 1.994047 12 1 0 3.064008 0.953329 2.137559 13 1 0 -0.515604 0.988405 1.906015 14 9 0 -0.690542 -1.006122 2.033316 15 1 0 0.381574 -0.949380 -0.282906 16 1 0 -1.042153 0.103863 -0.360283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521994 0.000000 3 O 2.421871 1.402594 0.000000 4 C 2.872963 2.351387 1.428344 0.000000 5 C 2.521141 2.874064 2.444411 1.530175 0.000000 6 C 1.538162 2.507401 2.881005 2.511630 1.536363 7 H 2.176472 3.461101 3.859528 3.471241 2.183316 8 H 2.168347 2.815961 3.334987 2.819867 2.164972 9 H 2.829989 3.311971 2.731470 2.150700 1.097502 10 H 3.481735 3.852366 3.382739 2.162912 1.097287 11 H 3.289672 2.629616 2.079322 1.104060 2.173427 12 H 3.852913 3.256581 2.018389 1.093185 2.187638 13 H 2.182609 1.105011 2.058939 2.635477 3.303184 14 F 2.372565 1.373289 2.218739 3.519058 4.113172 15 H 1.096840 2.122047 2.680298 3.290266 2.824956 16 H 1.096131 2.153237 3.355285 3.854983 3.484561 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.099855 1.759792 0.000000 9 H 2.170253 2.483294 3.070110 0.000000 10 H 2.185169 2.568307 2.468512 1.769394 0.000000 11 H 2.811838 3.830727 2.673851 3.068275 2.476933 12 H 3.476943 4.328495 3.837390 2.466902 2.553207 13 H 2.826590 3.840204 2.690201 4.005024 4.089542 14 F 3.715330 4.528674 4.087630 4.329432 5.147241 15 H 2.180372 2.498728 3.080044 2.693776 3.848775 16 H 2.192012 2.560834 2.482934 3.848898 4.335176 11 12 13 14 15 11 H 0.000000 12 H 1.776927 0.000000 13 H 2.428567 3.587265 0.000000 14 F 3.857414 4.236386 2.006227 0.000000 15 H 3.976046 4.083431 3.057992 2.552946 0.000000 16 H 4.082012 4.880714 2.489131 2.661768 1.772655 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.309505 1.264624 -0.157192 2 6 0 -0.997242 -0.008609 0.314361 3 8 0 -0.387624 -1.155284 -0.215516 4 6 0 0.976190 -1.281044 0.189899 5 6 0 1.811941 -0.091367 -0.287203 6 6 0 1.184746 1.221865 0.205197 7 1 0 1.704154 2.088233 -0.219432 8 1 0 1.298826 1.292323 1.296848 9 1 0 1.844528 -0.100465 -1.384183 10 1 0 2.843062 -0.195032 0.073466 11 1 0 1.031651 -1.368135 1.289121 12 1 0 1.324709 -2.223546 -0.240539 13 1 0 -1.017333 -0.070778 1.417439 14 9 0 -2.297633 -0.029778 -0.126614 15 1 0 -0.440709 1.318934 -1.244801 16 1 0 -0.805980 2.135921 0.285368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522692 2.3292147 1.6790614 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.6933825580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.77D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000009 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.010693019 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0086 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 0.000003842 -0.000013987 0.000002600 2 6 -0.000066696 -0.000010766 -0.000017768 3 8 0.000063760 -0.000001162 0.000018837 4 6 0.000001871 -0.000007676 -0.000007277 5 6 -0.000011287 0.000014754 0.000003876 6 6 0.000004122 -0.000011279 0.000011356 7 1 -0.000010463 0.000006661 -0.000005388 8 1 -0.000013829 -0.000002706 0.000001491 9 1 0.000001371 0.000009624 -0.000003243 10 1 -0.000009159 0.000010388 -0.000010494 11 1 -0.000000637 0.000000211 -0.000002152 12 1 0.000007338 0.000011346 -0.000003157 13 1 0.000004105 -0.000000079 0.000004697 14 9 0.000023575 0.000003685 0.000000256 15 1 0.000003886 0.000002940 -0.000004764 16 1 -0.000001798 -0.000011955 0.000011129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066696 RMS 0.000015930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059410 RMS 0.000007278 Search for a local minimum. Step number 9 out of a maximum of 99 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 9 DE= -2.16D-07 DEPred=-1.88D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.33D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00528 0.00649 0.00983 0.02324 0.02750 Eigenvalues --- 0.04095 0.04742 0.05048 0.05139 0.05643 Eigenvalues --- 0.05820 0.06290 0.06679 0.07652 0.07882 Eigenvalues --- 0.07945 0.07981 0.09532 0.11055 0.11776 Eigenvalues --- 0.12003 0.12942 0.14875 0.17845 0.19221 Eigenvalues --- 0.23951 0.27946 0.28456 0.28559 0.29668 Eigenvalues --- 0.32959 0.33858 0.33929 0.33999 0.34022 Eigenvalues --- 0.34077 0.34172 0.34260 0.34540 0.38092 Eigenvalues --- 0.44459 0.54531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05196 -0.05287 -0.00092 0.00183 Iteration 1 RMS(Cart)= 0.00011890 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87615 0.00000 0.00000 -0.00001 -0.00001 2.87615 R2 2.90670 0.00000 0.00001 -0.00001 0.00000 2.90670 R3 2.07273 0.00000 0.00000 -0.00001 -0.00001 2.07271 R4 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R5 2.65052 0.00006 -0.00001 0.00013 0.00013 2.65064 R6 2.08817 0.00001 0.00001 0.00001 0.00001 2.08818 R7 2.59514 -0.00002 -0.00002 -0.00002 -0.00004 2.59510 R8 2.69918 -0.00001 0.00002 -0.00001 0.00001 2.69919 R9 2.89161 0.00000 0.00000 -0.00001 -0.00001 2.89160 R10 2.08637 0.00000 0.00000 -0.00001 -0.00001 2.08636 R11 2.06582 0.00000 0.00000 0.00001 0.00001 2.06583 R12 2.90331 0.00000 0.00000 0.00001 0.00000 2.90331 R13 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R14 2.07357 0.00000 0.00000 0.00001 0.00001 2.07358 R15 2.07068 0.00001 0.00000 0.00002 0.00002 2.07070 R16 2.07842 0.00000 0.00000 0.00000 0.00000 2.07843 A1 1.92060 -0.00001 -0.00002 -0.00008 -0.00010 1.92050 A2 1.86982 0.00001 0.00000 0.00010 0.00010 1.86992 A3 1.91262 0.00000 0.00001 -0.00005 -0.00003 1.91259 A4 1.92965 0.00000 0.00001 0.00000 0.00002 1.92966 A5 1.94655 0.00001 0.00000 0.00002 0.00002 1.94657 A6 1.88264 0.00000 0.00000 0.00000 0.00001 1.88264 A7 1.95031 0.00000 -0.00001 -0.00004 -0.00005 1.95026 A8 1.94396 0.00000 -0.00001 -0.00002 -0.00003 1.94393 A9 1.91908 0.00000 0.00002 0.00003 0.00005 1.91913 A10 1.91668 0.00000 0.00001 -0.00001 0.00000 1.91668 A11 1.85215 0.00000 0.00000 -0.00001 -0.00001 1.85214 A12 1.87807 0.00000 0.00000 0.00006 0.00005 1.87812 A13 1.96033 -0.00001 -0.00002 0.00000 -0.00002 1.96031 A14 1.94395 0.00000 -0.00002 0.00002 0.00000 1.94395 A15 1.91506 0.00000 0.00000 -0.00004 -0.00004 1.91502 A16 1.84269 0.00000 0.00001 0.00002 0.00003 1.84273 A17 1.92231 0.00000 0.00001 -0.00003 -0.00002 1.92230 A18 1.95348 0.00000 0.00000 0.00003 0.00003 1.95352 A19 1.88388 0.00000 0.00000 -0.00002 -0.00001 1.88387 A20 1.91948 0.00001 0.00000 0.00005 0.00005 1.91953 A21 1.89802 0.00000 0.00000 -0.00005 -0.00006 1.89797 A22 1.91485 0.00000 0.00001 0.00004 0.00006 1.91491 A23 1.91724 0.00000 0.00000 0.00000 0.00000 1.91724 A24 1.93802 0.00000 -0.00001 -0.00003 -0.00004 1.93798 A25 1.87533 0.00000 0.00000 -0.00002 -0.00002 1.87531 A26 1.92286 0.00001 0.00002 0.00004 0.00006 1.92292 A27 1.92539 0.00000 -0.00001 0.00003 0.00003 1.92541 A28 1.91009 -0.00001 0.00000 -0.00006 -0.00006 1.91003 A29 1.93705 0.00000 -0.00001 0.00002 0.00001 1.93706 A30 1.90765 0.00000 -0.00001 0.00000 -0.00001 1.90765 A31 1.85961 0.00000 0.00000 -0.00004 -0.00004 1.85956 D1 -0.98432 0.00000 -0.00002 -0.00016 -0.00018 -0.98450 D2 1.16661 0.00000 -0.00003 -0.00022 -0.00025 1.16636 D3 -3.03631 0.00000 -0.00003 -0.00014 -0.00017 -3.03648 D4 1.11430 0.00000 -0.00002 -0.00014 -0.00016 1.11414 D5 -3.01796 0.00000 -0.00003 -0.00020 -0.00022 -3.01818 D6 -0.93769 0.00000 -0.00003 -0.00012 -0.00015 -0.93784 D7 -3.13082 0.00000 -0.00001 -0.00010 -0.00011 -3.13093 D8 -0.97989 0.00000 -0.00001 -0.00016 -0.00018 -0.98007 D9 1.10038 0.00000 -0.00001 -0.00009 -0.00010 1.10028 D10 0.89808 0.00000 -0.00002 0.00009 0.00007 0.89814 D11 3.04269 0.00001 -0.00002 0.00016 0.00014 3.04283 D12 -1.19986 0.00000 -0.00002 0.00009 0.00007 -1.19979 D13 -1.16399 0.00000 -0.00001 0.00000 0.00000 -1.16400 D14 0.98062 0.00000 -0.00001 0.00008 0.00007 0.98069 D15 3.02125 0.00000 -0.00001 0.00001 0.00000 3.02125 D16 3.02452 0.00000 -0.00002 -0.00001 -0.00003 3.02449 D17 -1.11405 0.00000 -0.00002 0.00006 0.00004 -1.11401 D18 0.92659 0.00000 -0.00003 -0.00001 -0.00003 0.92656 D19 1.07266 0.00000 0.00007 0.00011 0.00018 1.07284 D20 -1.09365 0.00000 0.00009 0.00017 0.00026 -1.09340 D21 -3.11873 0.00000 0.00009 0.00011 0.00020 -3.11853 D22 -1.06299 0.00001 -0.00005 0.00010 0.00004 -1.06295 D23 1.07016 0.00000 -0.00006 0.00006 0.00000 1.07016 D24 3.09615 0.00000 -0.00005 0.00003 -0.00002 3.09613 D25 0.96457 0.00000 0.00001 -0.00019 -0.00018 0.96439 D26 -1.13554 0.00000 0.00001 -0.00019 -0.00018 -1.13571 D27 3.10112 0.00000 0.00000 -0.00016 -0.00015 3.10097 D28 -1.16439 0.00000 0.00002 -0.00014 -0.00012 -1.16451 D29 3.01869 0.00000 0.00002 -0.00014 -0.00012 3.01857 D30 0.97216 0.00000 0.00001 -0.00011 -0.00010 0.97207 D31 3.02294 0.00000 0.00001 -0.00012 -0.00011 3.02282 D32 0.92283 0.00000 0.00001 -0.00012 -0.00011 0.92272 D33 -1.12370 0.00000 0.00000 -0.00009 -0.00009 -1.12379 D34 -0.89280 0.00000 0.00001 0.00007 0.00008 -0.89272 D35 -3.03056 0.00000 0.00001 -0.00002 0.00000 -3.03056 D36 1.20661 0.00000 0.00002 0.00003 0.00005 1.20666 D37 1.19565 0.00000 0.00001 0.00004 0.00005 1.19570 D38 -0.94211 0.00000 0.00001 -0.00005 -0.00004 -0.94215 D39 -2.98813 0.00000 0.00002 -0.00001 0.00001 -2.98812 D40 -3.01559 0.00000 0.00000 0.00000 0.00000 -3.01559 D41 1.12983 0.00000 0.00000 -0.00009 -0.00009 1.12974 D42 -0.91618 0.00000 0.00001 -0.00005 -0.00004 -0.91622 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.029080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5382 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4026 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.105 -DE/DX = 0.0 ! ! R7 R(2,14) 1.3733 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4283 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5302 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1041 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0425 -DE/DX = 0.0 ! ! A2 A(2,1,15) 107.1328 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5852 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.5606 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.5294 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.8672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7448 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.3808 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9553 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.8178 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.1202 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.6056 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3184 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.38 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.7247 -DE/DX = 0.0 ! ! A16 A(3,4,12) 105.5785 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.1404 -DE/DX = 0.0 ! ! A18 A(5,4,12) 111.9264 -DE/DX = 0.0 ! ! A19 A(11,4,12) 107.9386 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.9783 -DE/DX = 0.0 ! ! A21 A(4,5,9) 108.7488 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.713 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8496 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0403 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.4486 -DE/DX = 0.0 ! ! A26 A(1,6,5) 110.1716 -DE/DX = 0.0 ! ! A27 A(1,6,7) 110.3165 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4402 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9846 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.3004 -DE/DX = 0.0 ! ! A31 A(7,6,8) 106.5477 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.3975 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 66.8416 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -173.9677 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 63.8447 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -172.9162 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -53.7255 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -179.3825 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -56.1434 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 63.0473 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.4559 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.3332 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.7471 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -66.6919 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 56.1853 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 173.1051 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.2925 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -63.8303 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 53.0895 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 61.459 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -62.6617 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -178.69 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -60.905 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 61.3158 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 177.3963 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 55.2656 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.0615 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.6811 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.7148 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.9581 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.7007 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 173.2014 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 52.8743 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -64.383 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -51.1535 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -173.6383 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 69.1337 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 68.5057 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -53.979 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -171.207 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -172.7807 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.7345 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) -52.4935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013008 0.031225 0.009971 2 6 0 -0.013610 0.078133 1.531242 3 8 0 1.285723 0.002220 2.053966 4 6 0 2.103702 1.095608 1.634945 5 6 0 2.254812 1.127863 0.112590 6 6 0 0.869893 1.158519 -0.551844 7 1 0 0.954914 1.068451 -1.640580 8 1 0 0.393266 2.129818 -0.354143 9 1 0 2.801564 0.231413 -0.206704 10 1 0 2.852315 1.999901 -0.181652 11 1 0 1.669310 2.044976 1.994047 12 1 0 3.064008 0.953329 2.137559 13 1 0 -0.515604 0.988405 1.906015 14 9 0 -0.690542 -1.006122 2.033316 15 1 0 0.381574 -0.949380 -0.282906 16 1 0 -1.042153 0.103863 -0.360283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521994 0.000000 3 O 2.421871 1.402594 0.000000 4 C 2.872963 2.351387 1.428344 0.000000 5 C 2.521141 2.874064 2.444411 1.530175 0.000000 6 C 1.538162 2.507401 2.881005 2.511630 1.536363 7 H 2.176472 3.461101 3.859528 3.471241 2.183316 8 H 2.168347 2.815961 3.334987 2.819867 2.164972 9 H 2.829989 3.311971 2.731470 2.150700 1.097502 10 H 3.481735 3.852366 3.382739 2.162912 1.097287 11 H 3.289672 2.629616 2.079322 1.104060 2.173427 12 H 3.852913 3.256581 2.018389 1.093185 2.187638 13 H 2.182609 1.105011 2.058939 2.635477 3.303184 14 F 2.372565 1.373289 2.218739 3.519058 4.113172 15 H 1.096840 2.122047 2.680298 3.290266 2.824956 16 H 1.096131 2.153237 3.355285 3.854983 3.484561 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.099855 1.759792 0.000000 9 H 2.170253 2.483294 3.070110 0.000000 10 H 2.185169 2.568307 2.468512 1.769394 0.000000 11 H 2.811838 3.830727 2.673851 3.068275 2.476933 12 H 3.476943 4.328495 3.837390 2.466902 2.553207 13 H 2.826590 3.840204 2.690201 4.005024 4.089542 14 F 3.715330 4.528674 4.087630 4.329432 5.147241 15 H 2.180372 2.498728 3.080044 2.693776 3.848775 16 H 2.192012 2.560834 2.482934 3.848898 4.335176 11 12 13 14 15 11 H 0.000000 12 H 1.776927 0.000000 13 H 2.428567 3.587265 0.000000 14 F 3.857414 4.236386 2.006227 0.000000 15 H 3.976046 4.083431 3.057992 2.552946 0.000000 16 H 4.082012 4.880714 2.489131 2.661768 1.772655 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.309505 1.264624 -0.157192 2 6 0 -0.997242 -0.008609 0.314361 3 8 0 -0.387624 -1.155284 -0.215516 4 6 0 0.976190 -1.281044 0.189899 5 6 0 1.811941 -0.091367 -0.287203 6 6 0 1.184746 1.221865 0.205197 7 1 0 1.704154 2.088233 -0.219432 8 1 0 1.298826 1.292323 1.296848 9 1 0 1.844528 -0.100465 -1.384183 10 1 0 2.843062 -0.195032 0.073466 11 1 0 1.031651 -1.368135 1.289121 12 1 0 1.324709 -2.223546 -0.240539 13 1 0 -1.017333 -0.070778 1.417439 14 9 0 -2.297633 -0.029778 -0.126614 15 1 0 -0.440709 1.318934 -1.244801 16 1 0 -0.805980 2.135921 0.285368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522692 2.3292147 1.6790614 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67511 -19.15412 -10.30483 -10.23893 -10.19549 Alpha occ. eigenvalues -- -10.19126 -10.18787 -1.19207 -1.03990 -0.80662 Alpha occ. eigenvalues -- -0.76273 -0.65369 -0.63976 -0.57915 -0.51597 Alpha occ. eigenvalues -- -0.50523 -0.48165 -0.45958 -0.44122 -0.42781 Alpha occ. eigenvalues -- -0.39265 -0.38359 -0.36584 -0.34808 -0.34455 Alpha occ. eigenvalues -- -0.33677 -0.31545 -0.25701 Alpha virt. eigenvalues -- 0.08249 0.10109 0.12768 0.13429 0.14391 Alpha virt. eigenvalues -- 0.15051 0.16528 0.16680 0.17186 0.18414 Alpha virt. eigenvalues -- 0.19378 0.22608 0.24228 0.26340 0.26945 Alpha virt. eigenvalues -- 0.29840 0.49965 0.52081 0.53341 0.54355 Alpha virt. eigenvalues -- 0.56220 0.56903 0.59479 0.60405 0.63713 Alpha virt. eigenvalues -- 0.65564 0.68724 0.72116 0.75643 0.80707 Alpha virt. eigenvalues -- 0.83353 0.83958 0.85264 0.87521 0.87757 Alpha virt. eigenvalues -- 0.89295 0.93505 0.93900 0.94525 0.95960 Alpha virt. eigenvalues -- 0.98733 1.07218 1.12740 1.18744 1.23783 Alpha virt. eigenvalues -- 1.28841 1.32533 1.35962 1.38703 1.39637 Alpha virt. eigenvalues -- 1.42710 1.46870 1.55557 1.60558 1.68084 Alpha virt. eigenvalues -- 1.70206 1.72477 1.76673 1.82815 1.85330 Alpha virt. eigenvalues -- 1.88117 1.90780 1.92765 1.95939 1.98244 Alpha virt. eigenvalues -- 1.99471 2.02203 2.06294 2.08542 2.10308 Alpha virt. eigenvalues -- 2.14683 2.16089 2.19524 2.27695 2.32745 Alpha virt. eigenvalues -- 2.35734 2.41176 2.41496 2.42714 2.47512 Alpha virt. eigenvalues -- 2.57933 2.65154 2.67754 2.73087 2.77391 Alpha virt. eigenvalues -- 2.79104 2.98189 3.07765 3.96542 4.15327 Alpha virt. eigenvalues -- 4.21626 4.40943 4.50996 4.56681 4.67535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259740 0.331447 -0.047342 -0.012830 -0.039652 0.314423 2 C 0.331447 4.471340 0.240246 -0.017623 -0.017837 -0.023455 3 O -0.047342 0.240246 8.246614 0.245064 -0.044902 -0.008051 4 C -0.012830 -0.017623 0.245064 4.839246 0.360345 -0.043186 5 C -0.039652 -0.017837 -0.044902 0.360345 5.081306 0.375357 6 C 0.314423 -0.023455 -0.008051 -0.043186 0.375357 5.070270 7 H -0.026285 0.002946 -0.000121 0.004418 -0.031549 0.372777 8 H -0.041347 -0.004467 -0.000556 -0.003603 -0.041890 0.370793 9 H -0.003238 -0.000897 0.001591 -0.036014 0.369674 -0.041135 10 H 0.004659 0.000519 0.003106 -0.027118 0.352783 -0.033206 11 H -0.001795 -0.010857 -0.039859 0.356007 -0.056423 -0.008093 12 H -0.000147 0.003953 -0.033343 0.382275 -0.035904 0.004586 13 H -0.090867 0.359805 -0.059661 -0.006747 -0.001146 -0.001578 14 F -0.034242 0.284927 -0.039961 0.001981 -0.000062 0.002212 15 H 0.347120 -0.023960 -0.000972 -0.000124 -0.003703 -0.033443 16 H 0.350741 -0.022852 0.003807 0.000126 0.004809 -0.032512 7 8 9 10 11 12 1 C -0.026285 -0.041347 -0.003238 0.004659 -0.001795 -0.000147 2 C 0.002946 -0.004467 -0.000897 0.000519 -0.010857 0.003953 3 O -0.000121 -0.000556 0.001591 0.003106 -0.039859 -0.033343 4 C 0.004418 -0.003603 -0.036014 -0.027118 0.356007 0.382275 5 C -0.031549 -0.041890 0.369674 0.352783 -0.056423 -0.035904 6 C 0.372777 0.370793 -0.041135 -0.033206 -0.008093 0.004586 7 H 0.580579 -0.035701 -0.004646 -0.002105 -0.000145 -0.000157 8 H -0.035701 0.607121 0.005788 -0.004231 0.005471 -0.000107 9 H -0.004646 0.005788 0.586181 -0.031770 0.006306 -0.005781 10 H -0.002105 -0.004231 -0.031770 0.598328 0.000323 0.000259 11 H -0.000145 0.005471 0.006306 0.000323 0.648252 -0.038964 12 H -0.000157 -0.000107 -0.005781 0.000259 -0.038964 0.568081 13 H -0.000298 0.005434 0.000266 0.000121 0.014945 -0.000318 14 F -0.000030 -0.000017 -0.000006 0.000001 -0.000080 -0.000051 15 H -0.005049 0.005611 0.004448 0.000017 0.000322 -0.000076 16 H -0.002500 -0.004148 -0.000028 -0.000100 0.000070 0.000018 13 14 15 16 1 C -0.090867 -0.034242 0.347120 0.350741 2 C 0.359805 0.284927 -0.023960 -0.022852 3 O -0.059661 -0.039961 -0.000972 0.003807 4 C -0.006747 0.001981 -0.000124 0.000126 5 C -0.001146 -0.000062 -0.003703 0.004809 6 C -0.001578 0.002212 -0.033443 -0.032512 7 H -0.000298 -0.000030 -0.005049 -0.002500 8 H 0.005434 -0.000017 0.005611 -0.004148 9 H 0.000266 -0.000006 0.004448 -0.000028 10 H 0.000121 0.000001 0.000017 -0.000100 11 H 0.014945 -0.000080 0.000322 0.000070 12 H -0.000318 -0.000051 -0.000076 0.000018 13 H 0.713029 -0.038205 0.007410 -0.001287 14 F -0.038205 9.125823 0.001254 0.001289 15 H 0.007410 0.001254 0.576353 -0.031006 16 H -0.001287 0.001289 -0.031006 0.586761 Mulliken charges: 1 1 C -0.310384 2 C 0.426765 3 O -0.465661 4 C -0.042218 5 C -0.271206 6 C -0.285761 7 H 0.147866 8 H 0.135852 9 H 0.149261 10 H 0.138413 11 H 0.124520 12 H 0.155677 13 H 0.099097 14 F -0.304833 15 H 0.155800 16 H 0.146812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007772 2 C 0.525862 3 O -0.465661 4 C 0.237980 5 C 0.016468 6 C -0.002043 14 F -0.304833 Electronic spatial extent (au): = 735.5700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5524 Y= 1.0338 Z= 0.9302 Tot= 2.9067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6954 YY= -41.7303 ZZ= -41.0643 XY= -2.2511 XZ= -1.0974 YZ= -0.7326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1987 YY= 0.7664 ZZ= 1.4323 XY= -2.2511 XZ= -1.0974 YZ= -0.7326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2301 YYY= -3.8817 ZZZ= -2.0345 XYY= -2.9034 XXY= -2.1873 XXZ= 0.5255 XZZ= -6.5568 YZZ= -1.1529 YYZ= -0.5617 XYZ= 0.1957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.1022 YYYY= -303.9286 ZZZZ= -87.6868 XXXY= 0.4257 XXXZ= 2.3697 YYYX= -5.3339 YYYZ= 2.1751 ZZZX= 1.8571 ZZZY= 0.0523 XXYY= -130.5689 XXZZ= -95.9642 YYZZ= -66.9217 XXYZ= 0.0784 YYXZ= -1.6787 ZZXY= 0.0748 N-N= 3.346933825580D+02 E-N=-1.538052798324D+03 KE= 3.678556833381D+02 B after Tr= 0.051242 -0.001940 -0.013577 Rot= 0.999994 0.001344 -0.000306 -0.003019 Ang= 0.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,2,B12,1,A11,6,D10,0 F,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52199437 B2=1.40259376 B3=1.42834397 B4=1.53017543 B5=1.53816185 B6=1.09575856 B7=1.09985492 B8=1.09750151 B9=1.09728694 B10=1.10406048 B11=1.09318456 B12=1.10501094 B13=1.37328943 B14=1.0968395 B15=1.0961314 A1=111.74476775 A2=112.31838807 A3=111.38001138 A4=110.04246198 A5=110.31654475 A6=109.44016415 A7=109.84955324 A8=111.04034771 A9=109.72470933 A10=105.57847202 A11=111.38080234 A12=109.95530176 A13=107.13282282 A14=109.58519324 D1=61.45901769 D2=-60.90495168 D3=-56.39745399 D4=174.33316287 D5=-68.7470566 D6=68.50574851 D7=-172.78073758 D8=61.31575016 D9=177.3962878 D10=66.8416329 D11=-173.96768444 D12=63.84469908 D13=-179.38251757 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C5H9F1O1\BESSELMAN\05-Sep-20 17\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9OF eq C1\\0,1\ C,-0.0146475212,0.0387614479,0.0084764463\C,-0.0152490983,0.0856694994 ,1.529747668\O,1.2840837898,0.0097567172,2.0524718198\C,2.1020627493,1 .1031449443,1.6334502174\C,2.2531721403,1.1353999702,0.1110959807\C,0. 8682536513,1.1660553992,-0.553338232\H,0.953274687,1.0759879255,-1.642 0742444\H,0.3916267819,2.1373544652,-0.3556369493\H,2.7999243877,0.238 9498069,-0.2081980021\H,2.8506753156,2.0074379527,-0.1831460098\H,1.66 76705433,2.0525124688,1.9925522438\H,3.0623689317,0.9608661835,2.13606 46584\H,-0.5172434685,0.9959419862,1.9045207039\F,-0.6921811795,-0.998 5854976,2.0318212985\H,0.3799343882,-0.941843176,-0.2843999502\H,-1.04 3792808,0.1113997825,-0.3617770995\\Version=EM64L-G09RevD.01\State=1-A \HF=-371.010693\RMSD=2.502e-09\RMSF=1.593e-05\Dipole=0.2969525,0.84838 08,-0.7069882\Quadrupole=1.1464507,-0.4353422,-0.7111085,-0.5133624,0. 7108606,2.0137664\PG=C01 [X(C5H9F1O1)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 8 minutes 18.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:19:12 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.chk" ------------ C5H9OF eq C1 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0130081357,0.0312246088,0.0099708497 C,0,-0.0136097128,0.0781326603,1.5312420714 O,0,1.2857231753,0.0022198781,2.0539662232 C,0,2.1037021348,1.0956081052,1.6349446207 C,0,2.2548115258,1.127863131,0.1125903841 C,0,0.8698930368,1.1585185601,-0.5518438286 H,0,0.9549140724,1.0684510863,-1.640579841 H,0,0.3932661673,2.129817626,-0.3541425459 H,0,2.8015637731,0.2314129677,-0.2067035987 H,0,2.852314701,1.9999011136,-0.1816516064 H,0,1.6693099287,2.0449756297,1.9940466472 H,0,3.0640083171,0.9533293444,2.1375590618 H,0,-0.5156040831,0.988405147,1.9060151072 F,0,-0.6905417941,-1.0061223367,2.0333157019 H,0,0.3815737736,-0.9493800152,-0.2829055468 H,0,-1.0421534226,0.1038629434,-0.3602826961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5382 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4026 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.105 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.3733 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4283 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5302 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1041 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5364 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0999 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.0425 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 107.1328 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.5852 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.5606 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.5294 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.8672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7448 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 111.3808 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.9553 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.8178 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 106.1202 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 107.6056 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.3184 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 111.38 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.7247 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 105.5785 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.1404 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 111.9264 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 107.9386 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 109.9783 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 108.7488 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 109.713 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.8496 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 111.0403 calculate D2E/DX2 analytically ! ! A25 A(9,5,10) 107.4486 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 110.1716 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 110.3165 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 109.4402 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 110.9846 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 109.3004 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 106.5477 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -56.3975 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 66.8416 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -173.9677 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 63.8447 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -172.9162 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) -53.7255 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -179.3825 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -56.1434 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 63.0473 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.4559 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 174.3332 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -68.7471 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -66.6919 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,7) 56.1853 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,8) 173.1051 calculate D2E/DX2 analytically ! ! D16 D(16,1,6,5) 173.2925 calculate D2E/DX2 analytically ! ! D17 D(16,1,6,7) -63.8303 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,8) 53.0895 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 61.459 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -62.6617 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -178.69 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -60.905 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 61.3158 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 177.3963 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 55.2656 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -65.0615 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) 177.6811 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -66.7148 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,9) 172.9581 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 55.7007 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 173.2014 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,9) 52.8743 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,10) -64.383 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -51.1535 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -173.6383 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,8) 69.1337 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 68.5057 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,7) -53.979 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,8) -171.207 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,1) -172.7807 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 64.7345 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) -52.4935 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013008 0.031225 0.009971 2 6 0 -0.013610 0.078133 1.531242 3 8 0 1.285723 0.002220 2.053966 4 6 0 2.103702 1.095608 1.634945 5 6 0 2.254812 1.127863 0.112590 6 6 0 0.869893 1.158519 -0.551844 7 1 0 0.954914 1.068451 -1.640580 8 1 0 0.393266 2.129818 -0.354143 9 1 0 2.801564 0.231413 -0.206704 10 1 0 2.852315 1.999901 -0.181652 11 1 0 1.669310 2.044976 1.994047 12 1 0 3.064008 0.953329 2.137559 13 1 0 -0.515604 0.988405 1.906015 14 9 0 -0.690542 -1.006122 2.033316 15 1 0 0.381574 -0.949380 -0.282906 16 1 0 -1.042153 0.103863 -0.360283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521994 0.000000 3 O 2.421871 1.402594 0.000000 4 C 2.872963 2.351387 1.428344 0.000000 5 C 2.521141 2.874064 2.444411 1.530175 0.000000 6 C 1.538162 2.507401 2.881005 2.511630 1.536363 7 H 2.176472 3.461101 3.859528 3.471241 2.183316 8 H 2.168347 2.815961 3.334987 2.819867 2.164972 9 H 2.829989 3.311971 2.731470 2.150700 1.097502 10 H 3.481735 3.852366 3.382739 2.162912 1.097287 11 H 3.289672 2.629616 2.079322 1.104060 2.173427 12 H 3.852913 3.256581 2.018389 1.093185 2.187638 13 H 2.182609 1.105011 2.058939 2.635477 3.303184 14 F 2.372565 1.373289 2.218739 3.519058 4.113172 15 H 1.096840 2.122047 2.680298 3.290266 2.824956 16 H 1.096131 2.153237 3.355285 3.854983 3.484561 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.099855 1.759792 0.000000 9 H 2.170253 2.483294 3.070110 0.000000 10 H 2.185169 2.568307 2.468512 1.769394 0.000000 11 H 2.811838 3.830727 2.673851 3.068275 2.476933 12 H 3.476943 4.328495 3.837390 2.466902 2.553207 13 H 2.826590 3.840204 2.690201 4.005024 4.089542 14 F 3.715330 4.528674 4.087630 4.329432 5.147241 15 H 2.180372 2.498728 3.080044 2.693776 3.848775 16 H 2.192012 2.560834 2.482934 3.848898 4.335176 11 12 13 14 15 11 H 0.000000 12 H 1.776927 0.000000 13 H 2.428567 3.587265 0.000000 14 F 3.857414 4.236386 2.006227 0.000000 15 H 3.976046 4.083431 3.057992 2.552946 0.000000 16 H 4.082012 4.880714 2.489131 2.661768 1.772655 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 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 -0.309505 1.264624 -0.157192 2 6 0 -0.997242 -0.008609 0.314361 3 8 0 -0.387624 -1.155284 -0.215516 4 6 0 0.976190 -1.281044 0.189899 5 6 0 1.811941 -0.091367 -0.287203 6 6 0 1.184746 1.221865 0.205197 7 1 0 1.704154 2.088233 -0.219432 8 1 0 1.298826 1.292323 1.296848 9 1 0 1.844528 -0.100465 -1.384183 10 1 0 2.843062 -0.195032 0.073466 11 1 0 1.031651 -1.368135 1.289121 12 1 0 1.324709 -2.223546 -0.240539 13 1 0 -1.017333 -0.070778 1.417439 14 9 0 -2.297633 -0.029778 -0.126614 15 1 0 -0.440709 1.318934 -1.244801 16 1 0 -0.805980 2.135921 0.285368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522692 2.3292147 1.6790614 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.6933825580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 2.77D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152940/Gau-18048.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=30101353. 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) = -371.010693019 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 **** Warning!!: The largest alpha MO coefficient is 0.10244429D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=30039870. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.22D-15 1.96D-09 XBig12= 3.27D+01 1.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.22D-15 1.96D-09 XBig12= 2.04D+00 2.26D-01. 48 vectors produced by pass 2 Test12= 5.22D-15 1.96D-09 XBig12= 2.48D-02 1.98D-02. 48 vectors produced by pass 3 Test12= 5.22D-15 1.96D-09 XBig12= 7.69D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 5.22D-15 1.96D-09 XBig12= 8.68D-08 3.63D-05. 21 vectors produced by pass 5 Test12= 5.22D-15 1.96D-09 XBig12= 4.76D-11 8.40D-07. 3 vectors produced by pass 6 Test12= 5.22D-15 1.96D-09 XBig12= 2.32D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 54.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67511 -19.15412 -10.30483 -10.23893 -10.19549 Alpha occ. eigenvalues -- -10.19126 -10.18787 -1.19207 -1.03990 -0.80662 Alpha occ. eigenvalues -- -0.76273 -0.65369 -0.63976 -0.57915 -0.51597 Alpha occ. eigenvalues -- -0.50523 -0.48165 -0.45958 -0.44122 -0.42781 Alpha occ. eigenvalues -- -0.39265 -0.38359 -0.36584 -0.34808 -0.34455 Alpha occ. eigenvalues -- -0.33677 -0.31545 -0.25701 Alpha virt. eigenvalues -- 0.08249 0.10109 0.12768 0.13429 0.14391 Alpha virt. eigenvalues -- 0.15051 0.16528 0.16680 0.17186 0.18414 Alpha virt. eigenvalues -- 0.19378 0.22608 0.24228 0.26340 0.26945 Alpha virt. eigenvalues -- 0.29840 0.49965 0.52081 0.53341 0.54355 Alpha virt. eigenvalues -- 0.56220 0.56903 0.59479 0.60405 0.63713 Alpha virt. eigenvalues -- 0.65564 0.68724 0.72116 0.75643 0.80707 Alpha virt. eigenvalues -- 0.83353 0.83958 0.85264 0.87521 0.87757 Alpha virt. eigenvalues -- 0.89295 0.93505 0.93900 0.94525 0.95960 Alpha virt. eigenvalues -- 0.98733 1.07218 1.12740 1.18744 1.23783 Alpha virt. eigenvalues -- 1.28841 1.32533 1.35962 1.38703 1.39637 Alpha virt. eigenvalues -- 1.42710 1.46870 1.55557 1.60558 1.68084 Alpha virt. eigenvalues -- 1.70206 1.72477 1.76673 1.82815 1.85330 Alpha virt. eigenvalues -- 1.88117 1.90780 1.92765 1.95939 1.98244 Alpha virt. eigenvalues -- 1.99471 2.02203 2.06294 2.08542 2.10308 Alpha virt. eigenvalues -- 2.14683 2.16089 2.19524 2.27695 2.32745 Alpha virt. eigenvalues -- 2.35734 2.41176 2.41496 2.42714 2.47512 Alpha virt. eigenvalues -- 2.57933 2.65154 2.67754 2.73087 2.77391 Alpha virt. eigenvalues -- 2.79104 2.98189 3.07765 3.96542 4.15327 Alpha virt. eigenvalues -- 4.21626 4.40943 4.50996 4.56681 4.67535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259740 0.331447 -0.047342 -0.012830 -0.039652 0.314423 2 C 0.331447 4.471340 0.240246 -0.017623 -0.017837 -0.023455 3 O -0.047342 0.240246 8.246614 0.245065 -0.044902 -0.008051 4 C -0.012830 -0.017623 0.245065 4.839246 0.360345 -0.043186 5 C -0.039652 -0.017837 -0.044902 0.360345 5.081306 0.375357 6 C 0.314423 -0.023455 -0.008051 -0.043186 0.375357 5.070270 7 H -0.026285 0.002946 -0.000121 0.004418 -0.031549 0.372777 8 H -0.041347 -0.004467 -0.000556 -0.003603 -0.041890 0.370793 9 H -0.003238 -0.000897 0.001591 -0.036014 0.369674 -0.041135 10 H 0.004659 0.000519 0.003106 -0.027118 0.352783 -0.033206 11 H -0.001795 -0.010857 -0.039859 0.356007 -0.056423 -0.008093 12 H -0.000147 0.003953 -0.033343 0.382275 -0.035904 0.004586 13 H -0.090867 0.359805 -0.059661 -0.006747 -0.001146 -0.001578 14 F -0.034242 0.284927 -0.039961 0.001981 -0.000062 0.002212 15 H 0.347120 -0.023960 -0.000972 -0.000124 -0.003703 -0.033443 16 H 0.350741 -0.022852 0.003807 0.000126 0.004809 -0.032512 7 8 9 10 11 12 1 C -0.026285 -0.041347 -0.003238 0.004659 -0.001795 -0.000147 2 C 0.002946 -0.004467 -0.000897 0.000519 -0.010857 0.003953 3 O -0.000121 -0.000556 0.001591 0.003106 -0.039859 -0.033343 4 C 0.004418 -0.003603 -0.036014 -0.027118 0.356007 0.382275 5 C -0.031549 -0.041890 0.369674 0.352783 -0.056423 -0.035904 6 C 0.372777 0.370793 -0.041135 -0.033206 -0.008093 0.004586 7 H 0.580579 -0.035701 -0.004646 -0.002105 -0.000145 -0.000157 8 H -0.035701 0.607121 0.005788 -0.004231 0.005471 -0.000107 9 H -0.004646 0.005788 0.586181 -0.031770 0.006306 -0.005781 10 H -0.002105 -0.004231 -0.031770 0.598328 0.000323 0.000259 11 H -0.000145 0.005471 0.006306 0.000323 0.648252 -0.038964 12 H -0.000157 -0.000107 -0.005781 0.000259 -0.038964 0.568081 13 H -0.000298 0.005434 0.000266 0.000121 0.014945 -0.000318 14 F -0.000030 -0.000017 -0.000006 0.000001 -0.000080 -0.000051 15 H -0.005049 0.005611 0.004448 0.000017 0.000322 -0.000076 16 H -0.002500 -0.004148 -0.000028 -0.000100 0.000070 0.000018 13 14 15 16 1 C -0.090867 -0.034242 0.347120 0.350741 2 C 0.359805 0.284927 -0.023960 -0.022852 3 O -0.059661 -0.039961 -0.000972 0.003807 4 C -0.006747 0.001981 -0.000124 0.000126 5 C -0.001146 -0.000062 -0.003703 0.004809 6 C -0.001578 0.002212 -0.033443 -0.032512 7 H -0.000298 -0.000030 -0.005049 -0.002500 8 H 0.005434 -0.000017 0.005611 -0.004148 9 H 0.000266 -0.000006 0.004448 -0.000028 10 H 0.000121 0.000001 0.000017 -0.000100 11 H 0.014945 -0.000080 0.000322 0.000070 12 H -0.000318 -0.000051 -0.000076 0.000018 13 H 0.713029 -0.038205 0.007410 -0.001287 14 F -0.038205 9.125823 0.001254 0.001289 15 H 0.007410 0.001254 0.576353 -0.031006 16 H -0.001287 0.001289 -0.031006 0.586761 Mulliken charges: 1 1 C -0.310384 2 C 0.426765 3 O -0.465661 4 C -0.042218 5 C -0.271206 6 C -0.285760 7 H 0.147866 8 H 0.135852 9 H 0.149261 10 H 0.138413 11 H 0.124520 12 H 0.155677 13 H 0.099097 14 F -0.304833 15 H 0.155800 16 H 0.146812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007772 2 C 0.525862 3 O -0.465661 4 C 0.237979 5 C 0.016468 6 C -0.002043 14 F -0.304833 APT charges: 1 1 C -0.003072 2 C 1.042369 3 O -0.765702 4 C 0.527204 5 C 0.052854 6 C 0.123362 7 H -0.041832 8 H -0.046803 9 H -0.036853 10 H -0.039007 11 H -0.079080 12 H -0.037957 13 H -0.113017 14 F -0.530569 15 H -0.020869 16 H -0.031028 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054970 2 C 0.929353 3 O -0.765702 4 C 0.410167 5 C -0.023006 6 C 0.034727 14 F -0.530569 Electronic spatial extent (au): = 735.5700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5524 Y= 1.0338 Z= 0.9302 Tot= 2.9067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6954 YY= -41.7303 ZZ= -41.0644 XY= -2.2511 XZ= -1.0974 YZ= -0.7326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1987 YY= 0.7664 ZZ= 1.4323 XY= -2.2511 XZ= -1.0974 YZ= -0.7326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2301 YYY= -3.8817 ZZZ= -2.0345 XYY= -2.9034 XXY= -2.1873 XXZ= 0.5255 XZZ= -6.5568 YZZ= -1.1529 YYZ= -0.5617 XYZ= 0.1957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.1022 YYYY= -303.9286 ZZZZ= -87.6868 XXXY= 0.4257 XXXZ= 2.3697 YYYX= -5.3339 YYYZ= 2.1751 ZZZX= 1.8571 ZZZY= 0.0523 XXYY= -130.5689 XXZZ= -95.9642 YYZZ= -66.9217 XXYZ= 0.0784 YYXZ= -1.6787 ZZXY= 0.0748 N-N= 3.346933825580D+02 E-N=-1.538052796128D+03 KE= 3.678556825533D+02 Exact polarizability: 58.243 -3.120 54.889 -0.481 -0.174 49.804 Approx polarizability: 76.904 -2.946 71.966 1.428 1.390 73.892 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 --- -19.0355 -0.0011 -0.0007 -0.0006 7.1931 17.1207 Low frequencies --- 155.0665 234.0003 334.7412 Diagonal vibrational polarizability: 7.9003506 4.1581098 3.2838099 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 -- 155.0606 233.9943 334.7408 Red. masses -- 3.6290 2.1015 1.9453 Frc consts -- 0.0514 0.0678 0.1284 IR Inten -- 0.1906 3.2552 0.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.19 0.04 -0.03 -0.14 -0.04 -0.05 0.05 2 6 -0.05 -0.01 0.07 0.01 0.05 0.00 -0.01 -0.04 0.07 3 8 -0.01 -0.05 0.20 -0.04 -0.04 0.15 -0.04 -0.05 0.07 4 6 0.05 0.03 0.03 0.04 -0.03 -0.11 0.02 -0.06 -0.11 5 6 -0.07 0.01 -0.20 -0.01 0.06 -0.03 0.05 0.03 0.10 6 6 0.04 -0.02 0.00 -0.04 -0.02 0.13 -0.01 0.08 -0.10 7 1 -0.02 0.02 -0.01 0.04 0.05 0.39 -0.10 0.00 -0.37 8 1 0.20 -0.12 -0.01 -0.25 -0.23 0.17 0.11 0.36 -0.13 9 1 -0.37 0.02 -0.21 -0.04 0.21 -0.03 0.34 0.03 0.11 10 1 0.03 0.01 -0.48 0.00 0.03 -0.07 -0.04 0.03 0.35 11 1 0.21 0.15 0.03 0.24 -0.21 -0.14 0.13 -0.35 -0.14 12 1 0.00 0.00 0.08 0.00 0.06 -0.33 0.01 0.06 -0.38 13 1 -0.29 -0.01 0.07 0.00 0.21 0.01 -0.10 -0.07 0.07 14 9 0.04 0.02 -0.23 0.00 0.02 0.00 0.02 0.08 -0.05 15 1 -0.10 0.14 0.21 0.23 -0.22 -0.18 -0.14 -0.10 0.06 16 1 0.04 -0.03 0.33 -0.05 0.04 -0.38 -0.05 -0.06 0.05 4 5 6 A A A Frequencies -- 360.3400 435.1246 470.2068 Red. masses -- 4.3561 3.8783 4.1782 Frc consts -- 0.3333 0.4326 0.5443 IR Inten -- 0.6167 1.4703 3.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.02 0.00 -0.16 0.02 0.20 -0.05 0.02 2 6 -0.06 0.18 0.04 -0.17 -0.03 0.05 -0.04 -0.04 -0.01 3 8 0.00 0.22 0.09 0.03 0.08 0.01 -0.18 -0.08 0.00 4 6 -0.02 -0.07 -0.08 0.09 0.14 -0.02 -0.16 0.13 -0.06 5 6 0.07 -0.10 0.03 0.26 0.01 -0.07 0.00 0.09 0.01 6 6 0.04 -0.07 -0.05 0.05 -0.13 -0.01 0.25 0.16 0.06 7 1 0.11 -0.12 -0.07 -0.09 0.02 0.13 0.14 0.12 -0.17 8 1 0.06 -0.03 -0.05 0.03 -0.27 0.00 0.39 0.33 0.03 9 1 0.25 -0.10 0.04 0.48 0.01 -0.06 -0.01 0.19 0.01 10 1 0.01 -0.09 0.20 0.17 0.00 0.18 -0.02 -0.23 -0.03 11 1 0.12 -0.33 -0.11 0.10 0.34 -0.01 -0.18 0.19 -0.05 12 1 -0.23 -0.03 -0.34 0.00 0.03 0.16 -0.06 0.14 0.01 13 1 -0.11 0.28 0.05 -0.28 -0.09 0.04 -0.06 -0.02 0.00 14 9 -0.03 -0.26 -0.05 -0.21 0.05 0.00 -0.05 -0.15 0.00 15 1 -0.09 0.27 0.03 0.02 -0.30 0.01 0.40 -0.17 -0.01 16 1 0.20 0.24 0.13 0.12 -0.02 -0.13 0.11 0.00 -0.19 7 8 9 A A A Frequencies -- 538.2139 583.8674 834.0813 Red. masses -- 2.3692 2.1624 2.2643 Frc consts -- 0.4044 0.4343 0.9281 IR Inten -- 11.1069 3.5963 3.5413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.01 0.03 0.01 0.00 -0.07 0.18 0.04 2 6 0.00 0.00 0.18 -0.06 0.00 -0.05 -0.03 0.01 0.08 3 8 0.03 0.17 -0.07 0.10 0.02 -0.02 0.00 -0.08 -0.04 4 6 -0.05 0.00 0.00 0.11 -0.10 0.05 0.04 -0.14 -0.01 5 6 -0.06 -0.01 0.00 -0.04 -0.01 0.05 0.06 -0.06 -0.09 6 6 -0.03 -0.01 0.02 0.07 0.05 0.04 0.01 0.13 0.04 7 1 -0.10 -0.04 -0.13 0.03 -0.07 -0.25 0.11 0.11 0.12 8 1 0.05 0.12 0.00 0.20 0.32 0.01 0.09 -0.01 0.05 9 1 -0.25 -0.01 -0.01 -0.50 -0.01 0.03 0.28 -0.03 -0.08 10 1 0.00 -0.01 -0.18 0.12 0.04 -0.40 0.00 0.00 0.11 11 1 -0.09 -0.06 0.00 0.13 -0.38 0.03 -0.01 0.20 0.02 12 1 -0.10 0.00 -0.04 0.10 0.01 -0.21 -0.01 -0.31 0.32 13 1 -0.08 -0.14 0.17 -0.11 -0.01 -0.06 -0.07 -0.14 0.06 14 9 0.10 -0.01 -0.04 -0.16 0.02 0.01 -0.02 0.00 -0.01 15 1 0.09 -0.67 -0.03 0.18 -0.03 -0.02 0.14 -0.29 -0.02 16 1 -0.07 0.07 -0.46 0.00 0.05 -0.12 -0.27 0.31 -0.44 10 11 12 A A A Frequencies -- 856.2000 874.2474 926.8254 Red. masses -- 1.5938 2.0500 2.4990 Frc consts -- 0.6884 0.9232 1.2648 IR Inten -- 8.3354 2.6252 14.7814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 -0.09 -0.08 -0.01 -0.08 -0.05 -0.02 2 6 -0.01 -0.05 0.07 0.03 0.04 -0.08 0.07 -0.09 -0.07 3 8 -0.05 0.01 -0.03 -0.07 0.04 0.03 0.13 0.09 0.09 4 6 -0.03 -0.04 0.08 -0.03 -0.07 -0.01 -0.08 0.05 -0.03 5 6 0.10 0.04 0.01 0.20 -0.03 -0.03 -0.08 -0.12 -0.04 6 6 0.07 0.10 -0.07 -0.03 0.04 0.10 0.09 0.13 0.04 7 1 0.16 0.29 0.43 -0.31 0.06 -0.20 0.17 0.16 0.19 8 1 -0.30 -0.28 0.00 0.06 0.37 0.07 0.05 -0.09 0.06 9 1 -0.19 -0.17 0.00 -0.14 0.17 -0.04 0.17 -0.18 -0.03 10 1 0.19 0.02 -0.25 0.30 -0.07 -0.35 -0.20 -0.51 0.20 11 1 -0.11 -0.35 0.05 -0.08 0.09 0.01 0.09 0.01 -0.04 12 1 -0.05 0.07 -0.17 -0.26 -0.23 0.15 -0.14 0.06 -0.11 13 1 -0.05 -0.09 0.06 0.12 0.20 -0.06 0.05 -0.04 -0.07 14 9 0.00 0.00 -0.01 0.04 0.00 0.01 -0.04 0.02 0.00 15 1 -0.34 0.02 -0.01 -0.01 0.14 -0.01 -0.07 0.01 -0.02 16 1 0.05 -0.05 0.12 -0.22 -0.23 0.14 -0.47 -0.31 0.05 13 14 15 A A A Frequencies -- 949.0518 999.2460 1064.7237 Red. masses -- 2.1441 1.6076 1.6295 Frc consts -- 1.1378 0.9458 1.0884 IR Inten -- 5.5362 3.3221 23.1652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.09 -0.08 0.10 -0.04 -0.07 -0.09 -0.01 -0.03 2 6 -0.04 -0.02 0.07 0.02 -0.03 0.08 0.04 -0.03 -0.01 3 8 -0.01 -0.06 -0.02 0.05 0.04 0.02 -0.05 0.05 0.01 4 6 0.04 0.13 -0.08 -0.01 -0.10 -0.07 0.01 -0.06 0.03 5 6 0.03 -0.08 0.10 -0.05 0.02 0.01 -0.04 0.11 0.00 6 6 0.08 -0.07 0.04 -0.01 0.05 0.00 0.12 -0.08 0.00 7 1 0.32 -0.29 -0.11 0.14 -0.02 0.03 0.47 -0.31 -0.05 8 1 -0.11 0.22 0.04 -0.36 0.22 0.03 0.28 -0.14 -0.01 9 1 -0.30 0.16 0.09 0.00 0.39 0.01 0.09 0.25 0.01 10 1 0.11 -0.41 -0.24 -0.06 -0.02 0.02 -0.03 0.49 0.09 11 1 0.04 0.21 -0.07 -0.01 0.34 -0.03 -0.02 0.01 0.03 12 1 0.18 0.14 0.00 -0.10 -0.32 0.33 -0.12 -0.12 0.07 13 1 -0.02 -0.09 0.07 -0.05 -0.04 0.08 0.06 0.02 -0.01 14 9 0.03 0.01 0.00 -0.05 0.00 -0.02 -0.01 0.00 -0.01 15 1 -0.37 0.00 -0.06 -0.27 0.13 -0.01 -0.13 -0.05 -0.03 16 1 -0.03 0.12 -0.03 0.31 -0.07 0.24 -0.34 -0.17 0.00 16 17 18 A A A Frequencies -- 1092.2237 1121.5899 1145.2641 Red. masses -- 2.7464 4.4010 3.0445 Frc consts -- 1.9304 3.2619 2.3527 IR Inten -- 34.4224 164.2436 55.7064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 0.00 -0.12 -0.10 -0.02 -0.01 0.00 0.11 2 6 -0.01 0.17 0.04 -0.19 0.24 0.00 0.27 0.14 0.03 3 8 -0.13 0.01 -0.09 0.22 -0.13 -0.03 0.03 -0.06 0.02 4 6 0.22 -0.02 0.01 -0.20 -0.10 0.00 -0.07 0.02 -0.08 5 6 -0.10 -0.07 0.00 -0.03 0.13 -0.02 0.04 0.02 0.08 6 6 0.05 0.08 0.03 0.15 -0.04 0.01 -0.01 -0.04 -0.07 7 1 0.02 0.14 0.11 -0.27 0.23 0.04 -0.07 0.06 0.08 8 1 0.03 -0.06 0.04 0.26 -0.14 0.00 -0.07 -0.17 -0.05 9 1 0.09 -0.23 0.01 0.10 0.30 -0.02 -0.22 -0.03 0.07 10 1 -0.16 -0.19 0.16 -0.09 -0.17 0.08 0.11 0.00 -0.16 11 1 0.18 0.13 0.01 -0.14 -0.13 0.02 -0.30 0.10 -0.06 12 1 0.44 0.02 0.11 0.24 0.01 0.07 0.19 0.03 0.09 13 1 0.00 0.46 0.06 -0.18 0.31 -0.02 0.46 0.18 0.02 14 9 0.00 -0.02 -0.01 0.06 0.00 0.03 -0.15 -0.02 -0.07 15 1 -0.18 -0.01 0.03 -0.30 -0.05 0.01 -0.17 -0.46 0.11 16 1 -0.15 -0.32 0.20 0.18 0.05 0.04 -0.19 -0.01 -0.09 19 20 21 A A A Frequencies -- 1179.1917 1213.0663 1245.8682 Red. masses -- 2.4885 1.4128 1.6340 Frc consts -- 2.0387 1.2249 1.4943 IR Inten -- 29.9818 12.2162 31.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.13 0.02 0.00 -0.07 0.09 -0.01 0.02 2 6 0.12 -0.03 0.17 -0.04 -0.02 0.11 -0.02 0.09 0.03 3 8 0.00 -0.02 -0.05 0.05 -0.01 0.01 0.05 -0.07 -0.04 4 6 -0.04 0.01 0.12 -0.03 0.01 -0.10 -0.06 0.07 0.04 5 6 0.01 0.03 -0.13 0.01 -0.02 0.04 0.04 -0.07 -0.07 6 6 0.00 -0.05 0.13 -0.03 0.02 0.00 -0.05 0.03 0.04 7 1 -0.31 -0.02 -0.20 0.01 0.00 0.00 0.40 -0.30 -0.07 8 1 0.27 0.20 0.08 0.26 -0.15 -0.02 -0.32 0.28 0.05 9 1 0.26 0.02 -0.11 -0.12 -0.37 0.04 0.09 -0.02 -0.07 10 1 -0.11 -0.18 0.16 0.08 0.31 -0.06 0.05 0.37 0.02 11 1 0.07 -0.29 0.09 -0.35 0.08 -0.08 0.13 -0.14 0.02 12 1 0.04 0.18 -0.19 0.15 -0.02 0.11 -0.17 0.12 -0.16 13 1 0.37 0.01 0.18 -0.06 0.20 0.13 -0.14 0.09 0.01 14 9 -0.07 0.00 -0.06 0.00 0.01 -0.01 -0.01 -0.01 0.00 15 1 -0.07 0.26 -0.11 0.35 0.38 -0.08 -0.16 -0.11 0.05 16 1 0.19 0.03 0.13 -0.23 -0.21 0.09 -0.31 -0.26 0.08 22 23 24 A A A Frequencies -- 1293.4485 1316.5430 1357.2604 Red. masses -- 1.2464 1.2092 1.2773 Frc consts -- 1.2286 1.2349 1.3864 IR Inten -- 6.2096 22.3318 0.4289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.03 -0.03 0.00 0.09 0.08 -0.06 2 6 -0.01 -0.01 0.05 -0.02 0.03 0.04 0.03 0.02 0.00 3 8 0.00 0.00 -0.03 0.01 -0.04 -0.04 -0.01 0.01 0.00 4 6 -0.01 -0.02 0.05 -0.01 0.04 0.00 -0.01 -0.01 0.00 5 6 0.02 0.03 0.01 -0.02 -0.04 0.07 0.00 -0.01 0.03 6 6 -0.03 -0.03 -0.09 0.02 0.02 -0.03 0.01 -0.05 0.01 7 1 0.06 -0.03 0.02 -0.08 0.13 0.07 -0.44 0.20 -0.03 8 1 -0.16 -0.09 -0.08 0.14 -0.15 -0.02 0.22 -0.10 -0.01 9 1 0.01 0.49 0.01 -0.13 0.02 0.07 -0.08 0.05 0.03 10 1 0.00 -0.45 -0.06 0.02 0.19 0.00 0.01 0.05 0.01 11 1 0.16 -0.04 0.04 0.60 0.17 -0.01 0.21 0.09 0.00 12 1 0.08 0.04 -0.01 -0.57 -0.14 -0.05 0.02 0.00 0.01 13 1 -0.04 0.14 0.07 0.30 -0.01 0.04 -0.41 -0.35 -0.04 14 9 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 15 1 0.44 0.19 -0.01 0.12 0.10 -0.01 -0.34 -0.08 -0.02 16 1 -0.40 -0.19 -0.02 0.08 0.03 0.00 -0.38 -0.24 0.03 25 26 27 A A A Frequencies -- 1379.7399 1397.8106 1407.9438 Red. masses -- 1.3144 1.3799 1.3211 Frc consts -- 1.4743 1.5885 1.5429 IR Inten -- 0.4803 3.1203 26.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.04 -0.02 2 6 0.02 -0.01 0.00 -0.01 0.04 0.01 -0.04 0.06 -0.01 3 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.03 0.02 4 6 0.03 0.01 0.00 -0.01 -0.04 -0.02 -0.06 -0.04 0.00 5 6 0.03 0.09 0.01 0.01 0.15 -0.01 0.04 0.00 0.01 6 6 -0.11 0.03 0.02 0.04 -0.07 0.01 -0.09 0.06 0.01 7 1 0.25 -0.22 -0.06 0.02 -0.08 -0.04 0.29 -0.19 -0.03 8 1 0.43 -0.24 -0.03 -0.36 0.28 0.03 0.29 -0.18 -0.02 9 1 -0.07 -0.16 0.01 -0.05 -0.70 0.00 -0.01 0.00 0.00 10 1 -0.02 -0.45 0.00 -0.05 -0.24 0.04 0.06 -0.08 -0.06 11 1 -0.06 -0.08 0.00 0.23 0.14 -0.01 0.27 0.09 0.01 12 1 -0.38 -0.16 0.04 -0.10 -0.10 0.04 0.43 0.12 0.03 13 1 -0.23 0.26 0.00 0.03 -0.22 -0.01 0.36 -0.54 -0.05 14 9 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.23 -0.14 0.02 0.15 0.03 -0.01 -0.03 0.06 0.00 16 1 0.07 -0.01 0.04 -0.15 -0.08 0.03 0.06 -0.04 0.03 28 29 30 A A A Frequencies -- 1439.6491 1444.1372 1505.5463 Red. masses -- 1.4615 1.3675 1.1008 Frc consts -- 1.7847 1.6804 1.4702 IR Inten -- 28.4728 29.3219 1.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.01 -0.03 -0.05 -0.02 -0.01 0.04 -0.03 2 6 -0.15 -0.02 0.00 0.03 0.12 0.02 -0.02 0.00 0.00 3 8 0.01 0.01 0.02 0.00 -0.03 0.02 0.01 0.00 0.00 4 6 0.06 0.01 -0.01 0.09 0.06 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 0.00 0.04 6 6 0.01 -0.03 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 7 1 -0.14 0.06 0.00 0.01 -0.02 -0.08 -0.04 0.01 -0.03 8 1 -0.02 0.03 0.00 -0.08 -0.12 0.00 0.01 -0.04 0.00 9 1 -0.01 0.03 0.00 0.06 0.14 -0.01 0.58 -0.05 0.05 10 1 -0.05 -0.10 0.05 -0.04 -0.09 0.01 0.16 -0.02 -0.56 11 1 -0.28 -0.15 0.00 -0.43 -0.31 0.00 -0.01 0.05 0.01 12 1 -0.14 -0.10 0.06 -0.34 -0.15 0.11 -0.05 0.01 -0.05 13 1 0.76 0.04 0.04 -0.09 -0.63 -0.04 0.05 0.00 0.00 14 9 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.30 -0.08 0.05 0.20 0.17 -0.03 0.15 -0.35 -0.06 16 1 -0.29 -0.12 -0.09 0.00 -0.05 0.03 0.06 -0.12 0.36 31 32 33 A A A Frequencies -- 1513.7170 1523.4571 1534.2936 Red. masses -- 1.0874 1.1018 1.0983 Frc consts -- 1.4680 1.5066 1.5234 IR Inten -- 5.5451 6.9964 3.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 0.01 -0.03 0.01 -0.01 0.02 -0.01 2 6 -0.02 0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 -0.05 0.03 5 6 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 6 6 -0.02 -0.03 -0.03 -0.03 -0.03 -0.02 0.02 0.04 0.02 7 1 0.08 0.11 0.34 0.11 0.10 0.39 -0.09 -0.11 -0.39 8 1 0.20 0.30 -0.06 0.23 0.34 -0.06 -0.21 -0.37 0.06 9 1 -0.31 0.08 -0.03 0.13 0.01 0.01 -0.19 0.04 -0.01 10 1 -0.10 0.00 0.30 0.02 -0.04 -0.11 -0.05 -0.01 0.19 11 1 -0.06 -0.03 0.00 -0.26 0.42 0.06 -0.22 0.44 0.07 12 1 0.00 -0.01 0.01 -0.15 0.13 -0.46 -0.09 0.14 -0.46 13 1 0.04 -0.07 -0.01 -0.03 -0.09 0.00 0.05 -0.01 0.01 14 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.26 -0.42 -0.08 -0.09 0.22 0.03 0.09 -0.16 -0.03 16 1 0.10 -0.16 0.47 -0.06 0.04 -0.20 0.03 -0.06 0.18 34 35 36 A A A Frequencies -- 2968.3501 2983.5064 3030.7068 Red. masses -- 1.0831 1.0738 1.0694 Frc consts -- 5.6226 5.6315 5.7872 IR Inten -- 40.5994 85.5002 28.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.01 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 0.00 0.02 -0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.07 7 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.14 0.23 -0.13 8 1 0.00 0.00 -0.04 -0.01 0.00 -0.06 0.09 0.05 0.93 9 1 0.00 0.00 0.02 0.00 0.00 -0.07 0.01 0.00 -0.12 10 1 0.01 0.00 0.00 -0.04 0.01 -0.02 -0.07 0.00 -0.02 11 1 0.00 0.02 -0.30 0.04 -0.07 0.93 0.00 -0.01 0.04 12 1 -0.01 0.04 0.03 0.05 -0.12 -0.07 0.00 0.00 0.00 13 1 -0.03 -0.07 0.94 -0.01 -0.01 0.30 0.00 -0.01 0.05 14 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.05 0.00 0.00 -0.01 -0.01 0.01 -0.08 16 1 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.05 -0.02 37 38 39 A A A Frequencies -- 3048.8367 3059.8546 3088.6560 Red. masses -- 1.0602 1.0606 1.0960 Frc consts -- 5.8066 5.8505 6.1604 IR Inten -- 23.7309 17.6619 30.3824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.05 0.04 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.04 6 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.05 0.03 7 1 0.07 0.11 -0.06 -0.08 -0.14 0.07 0.34 0.57 -0.29 8 1 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.01 -0.12 9 1 -0.01 0.00 0.74 0.00 0.00 -0.01 -0.01 0.00 0.34 10 1 -0.60 0.06 -0.23 0.03 0.00 0.01 0.53 -0.05 0.18 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 12 1 0.03 -0.07 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 14 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.05 -0.08 0.03 -0.74 -0.01 0.00 -0.06 16 1 -0.01 0.02 0.01 -0.28 0.50 0.27 -0.05 0.10 0.05 40 41 42 A A A Frequencies -- 3094.5758 3108.4197 3120.9603 Red. masses -- 1.1021 1.1057 1.0930 Frc consts -- 6.2185 6.2945 6.2725 IR Inten -- 46.4746 39.2494 36.4290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 5 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.00 0.00 -0.01 6 6 0.02 0.04 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 -0.26 -0.44 0.22 0.07 0.11 -0.05 -0.01 -0.02 0.01 8 1 0.03 0.02 0.25 -0.02 -0.01 -0.16 0.00 0.00 0.02 9 1 -0.02 0.01 0.53 0.00 0.00 -0.11 0.00 0.00 0.12 10 1 0.47 -0.04 0.16 -0.06 0.01 -0.02 0.00 0.00 0.00 11 1 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.14 12 1 0.03 -0.08 -0.04 -0.01 0.03 0.01 -0.30 0.84 0.39 13 1 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 14 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.05 -0.08 0.04 -0.64 0.00 0.00 0.01 16 1 0.11 -0.20 -0.10 0.32 -0.57 -0.28 0.00 0.00 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 9 and mass 18.99840 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06374 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.44870 774.828201074.85122 X 0.99982 -0.01772 -0.00670 Y 0.01765 0.99978 -0.01145 Z 0.00690 0.01133 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21847 0.11178 0.08058 Rotational constants (GHZ): 4.55227 2.32921 1.67906 Zero-point vibrational energy 366240.0 (Joules/Mol) 87.53345 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.10 336.67 481.62 518.45 626.05 (Kelvin) 676.52 774.37 840.05 1200.06 1231.88 1257.85 1333.49 1365.47 1437.69 1531.90 1571.46 1613.72 1647.78 1696.59 1745.33 1792.52 1860.98 1894.21 1952.79 1985.14 2011.14 2025.71 2071.33 2077.79 2166.14 2177.90 2191.91 2207.50 4270.79 4292.59 4360.51 4386.59 4402.44 4443.88 4452.40 4472.32 4490.36 Zero-point correction= 0.139493 (Hartree/Particle) Thermal correction to Energy= 0.145642 Thermal correction to Enthalpy= 0.146586 Thermal correction to Gibbs Free Energy= 0.109538 Sum of electronic and zero-point Energies= -370.871200 Sum of electronic and thermal Energies= -370.865051 Sum of electronic and thermal Enthalpies= -370.864107 Sum of electronic and thermal Free Energies= -370.901155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.392 23.621 77.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.293 Vibrational 89.614 17.659 10.845 Vibration 1 0.620 1.897 2.609 Vibration 2 0.654 1.789 1.848 Vibration 3 0.716 1.606 1.237 Vibration 4 0.735 1.554 1.121 Vibration 5 0.796 1.394 0.842 Vibration 6 0.827 1.316 0.737 Vibration 7 0.893 1.166 0.569 Vibration 8 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.413198D-50 -50.383842 -116.013083 Total V=0 0.600549D+14 13.778548 31.726280 Vib (Bot) 0.481435D-63 -63.317463 -145.793846 Vib (Bot) 1 0.130574D+01 0.115855 0.266767 Vib (Bot) 2 0.840242D+00 -0.075596 -0.174066 Vib (Bot) 3 0.556547D+00 -0.254498 -0.586004 Vib (Bot) 4 0.508545D+00 -0.293670 -0.676201 Vib (Bot) 5 0.398828D+00 -0.399214 -0.919224 Vib (Bot) 6 0.358661D+00 -0.445316 -1.025378 Vib (Bot) 7 0.294869D+00 -0.530371 -1.221225 Vib (Bot) 8 0.259976D+00 -0.585067 -1.347166 Vib (V=0) 0.699724D+01 0.844927 1.945516 Vib (V=0) 1 0.189819D+01 0.278341 0.640903 Vib (V=0) 2 0.147776D+01 0.169603 0.390524 Vib (V=0) 3 0.124816D+01 0.096270 0.221671 Vib (V=0) 4 0.121317D+01 0.083923 0.193241 Vib (V=0) 5 0.113958D+01 0.056745 0.130661 Vib (V=0) 6 0.111534D+01 0.047406 0.109155 Vib (V=0) 7 0.108047D+01 0.033613 0.077398 Vib (V=0) 8 0.106355D+01 0.026758 0.061611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417258D+08 7.620404 17.546630 Rotational 0.205692D+06 5.313217 12.234134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003845 -0.000013977 0.000002610 2 6 -0.000066686 -0.000010762 -0.000017771 3 8 0.000063750 -0.000001167 0.000018834 4 6 0.000001859 -0.000007682 -0.000007265 5 6 -0.000011298 0.000014758 0.000003862 6 6 0.000004113 -0.000011284 0.000011368 7 1 -0.000010460 0.000006662 -0.000005393 8 1 -0.000013826 -0.000002707 0.000001490 9 1 0.000001375 0.000009621 -0.000003242 10 1 -0.000009155 0.000010391 -0.000010493 11 1 -0.000000632 0.000000213 -0.000002155 12 1 0.000007342 0.000011348 -0.000003157 13 1 0.000004105 -0.000000083 0.000004695 14 9 0.000023579 0.000003691 0.000000255 15 1 0.000003886 0.000002936 -0.000004766 16 1 -0.000001797 -0.000011957 0.000011128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066686 RMS 0.000015928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059398 RMS 0.000007277 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 --- 0.00451 0.00500 0.00866 0.02071 0.02319 Eigenvalues --- 0.03883 0.04040 0.04160 0.04584 0.04972 Eigenvalues --- 0.05618 0.06087 0.06418 0.06782 0.06956 Eigenvalues --- 0.07193 0.08461 0.09703 0.10170 0.10438 Eigenvalues --- 0.11323 0.11968 0.15563 0.19555 0.21196 Eigenvalues --- 0.23493 0.25040 0.25917 0.26059 0.28605 Eigenvalues --- 0.30466 0.30798 0.32622 0.33075 0.33228 Eigenvalues --- 0.33348 0.33533 0.33822 0.33996 0.34247 Eigenvalues --- 0.35559 0.42203 Angle between quadratic step and forces= 68.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015437 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87615 0.00000 0.00000 -0.00003 -0.00003 2.87612 R2 2.90670 0.00000 0.00000 0.00000 0.00000 2.90670 R3 2.07273 0.00000 0.00000 -0.00002 -0.00002 2.07271 R4 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R5 2.65052 0.00006 0.00000 0.00022 0.00022 2.65073 R6 2.08817 0.00001 0.00000 0.00001 0.00001 2.08818 R7 2.59514 -0.00002 0.00000 -0.00009 -0.00009 2.59505 R8 2.69918 -0.00001 0.00000 -0.00003 -0.00003 2.69915 R9 2.89161 0.00000 0.00000 -0.00001 -0.00001 2.89161 R10 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 R11 2.06582 0.00000 0.00000 0.00002 0.00002 2.06583 R12 2.90331 0.00000 0.00000 -0.00001 -0.00001 2.90330 R13 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R14 2.07357 0.00000 0.00000 0.00001 0.00001 2.07358 R15 2.07068 0.00001 0.00000 0.00002 0.00002 2.07070 R16 2.07842 0.00000 0.00000 0.00001 0.00001 2.07843 A1 1.92060 -0.00001 0.00000 -0.00012 -0.00012 1.92049 A2 1.86982 0.00001 0.00000 0.00012 0.00012 1.86994 A3 1.91262 0.00000 0.00000 -0.00004 -0.00004 1.91258 A4 1.92965 0.00000 0.00000 0.00001 0.00001 1.92966 A5 1.94655 0.00001 0.00000 0.00003 0.00003 1.94658 A6 1.88264 0.00000 0.00000 0.00000 0.00000 1.88264 A7 1.95031 0.00000 0.00000 -0.00007 -0.00007 1.95025 A8 1.94396 0.00000 0.00000 -0.00002 -0.00002 1.94394 A9 1.91908 0.00000 0.00000 0.00009 0.00009 1.91917 A10 1.91668 0.00000 0.00000 -0.00006 -0.00006 1.91662 A11 1.85215 0.00000 0.00000 -0.00002 -0.00002 1.85213 A12 1.87807 0.00000 0.00000 0.00008 0.00008 1.87815 A13 1.96033 -0.00001 0.00000 -0.00005 -0.00005 1.96028 A14 1.94395 0.00000 0.00000 0.00002 0.00002 1.94396 A15 1.91506 0.00000 0.00000 0.00000 0.00000 1.91505 A16 1.84269 0.00000 0.00000 0.00003 0.00003 1.84272 A17 1.92231 0.00000 0.00000 -0.00002 -0.00002 1.92230 A18 1.95348 0.00000 0.00000 0.00000 0.00000 1.95349 A19 1.88388 0.00000 0.00000 -0.00003 -0.00003 1.88385 A20 1.91948 0.00001 0.00000 0.00005 0.00005 1.91953 A21 1.89802 0.00000 0.00000 -0.00003 -0.00003 1.89799 A22 1.91485 0.00000 0.00000 0.00005 0.00005 1.91490 A23 1.91724 0.00000 0.00000 0.00000 0.00000 1.91723 A24 1.93802 0.00000 0.00000 -0.00004 -0.00004 1.93798 A25 1.87533 0.00000 0.00000 -0.00002 -0.00002 1.87531 A26 1.92286 0.00001 0.00000 0.00005 0.00005 1.92291 A27 1.92539 0.00000 0.00000 0.00005 0.00005 1.92544 A28 1.91009 -0.00001 0.00000 -0.00006 -0.00006 1.91003 A29 1.93705 0.00000 0.00000 0.00000 0.00000 1.93705 A30 1.90765 0.00000 0.00000 0.00000 0.00000 1.90766 A31 1.85961 0.00000 0.00000 -0.00006 -0.00006 1.85955 D1 -0.98432 0.00000 0.00000 -0.00024 -0.00024 -0.98456 D2 1.16661 0.00000 0.00000 -0.00038 -0.00038 1.16623 D3 -3.03631 0.00000 0.00000 -0.00024 -0.00024 -3.03655 D4 1.11430 0.00000 0.00000 -0.00022 -0.00022 1.11408 D5 -3.01796 0.00000 0.00000 -0.00036 -0.00036 -3.01832 D6 -0.93769 0.00000 0.00000 -0.00022 -0.00022 -0.93790 D7 -3.13082 0.00000 0.00000 -0.00017 -0.00017 -3.13099 D8 -0.97989 0.00000 0.00000 -0.00031 -0.00031 -0.98020 D9 1.10038 0.00000 0.00000 -0.00017 -0.00017 1.10022 D10 0.89808 0.00000 0.00000 0.00012 0.00012 0.89820 D11 3.04269 0.00001 0.00000 0.00020 0.00020 3.04289 D12 -1.19986 0.00000 0.00000 0.00012 0.00012 -1.19974 D13 -1.16399 0.00000 0.00000 0.00004 0.00004 -1.16395 D14 0.98062 0.00000 0.00000 0.00012 0.00012 0.98074 D15 3.02125 0.00000 0.00000 0.00004 0.00004 3.02130 D16 3.02452 0.00000 0.00000 0.00001 0.00001 3.02454 D17 -1.11405 0.00000 0.00000 0.00009 0.00009 -1.11396 D18 0.92659 0.00000 0.00000 0.00001 0.00001 0.92660 D19 1.07266 0.00000 0.00000 0.00021 0.00021 1.07287 D20 -1.09365 0.00000 0.00000 0.00032 0.00032 -1.09333 D21 -3.11873 0.00000 0.00000 0.00027 0.00027 -3.11846 D22 -1.06299 0.00001 0.00000 0.00005 0.00005 -1.06294 D23 1.07016 0.00000 0.00000 0.00004 0.00004 1.07020 D24 3.09615 0.00000 0.00000 0.00002 0.00002 3.09617 D25 0.96457 0.00000 0.00000 -0.00017 -0.00017 0.96439 D26 -1.13554 0.00000 0.00000 -0.00018 -0.00018 -1.13572 D27 3.10112 0.00000 0.00000 -0.00016 -0.00016 3.10096 D28 -1.16439 0.00000 0.00000 -0.00017 -0.00017 -1.16456 D29 3.01869 0.00000 0.00000 -0.00018 -0.00018 3.01851 D30 0.97216 0.00000 0.00000 -0.00016 -0.00016 0.97200 D31 3.02294 0.00000 0.00000 -0.00012 -0.00012 3.02281 D32 0.92283 0.00000 0.00000 -0.00013 -0.00013 0.92270 D33 -1.12370 0.00000 0.00000 -0.00011 -0.00011 -1.12381 D34 -0.89280 0.00000 0.00000 0.00007 0.00007 -0.89273 D35 -3.03056 0.00000 0.00000 -0.00004 -0.00004 -3.03060 D36 1.20661 0.00000 0.00000 0.00003 0.00003 1.20664 D37 1.19565 0.00000 0.00000 0.00006 0.00006 1.19571 D38 -0.94211 0.00000 0.00000 -0.00004 -0.00004 -0.94216 D39 -2.98813 0.00000 0.00000 0.00002 0.00002 -2.98810 D40 -3.01559 0.00000 0.00000 0.00001 0.00001 -3.01559 D41 1.12983 0.00000 0.00000 -0.00010 -0.00010 1.12973 D42 -0.91618 0.00000 0.00000 -0.00003 -0.00003 -0.91622 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.462244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5382 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4026 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.105 -DE/DX = 0.0 ! ! R7 R(2,14) 1.3733 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4283 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5302 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1041 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0425 -DE/DX = 0.0 ! ! A2 A(2,1,15) 107.1328 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5852 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.5606 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.5294 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.8672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7448 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.3808 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9553 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.8178 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.1202 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.6056 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3184 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.38 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.7247 -DE/DX = 0.0 ! ! A16 A(3,4,12) 105.5785 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.1404 -DE/DX = 0.0 ! ! A18 A(5,4,12) 111.9264 -DE/DX = 0.0 ! ! A19 A(11,4,12) 107.9386 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.9783 -DE/DX = 0.0 ! ! A21 A(4,5,9) 108.7488 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.713 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8496 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0403 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.4486 -DE/DX = 0.0 ! ! A26 A(1,6,5) 110.1716 -DE/DX = 0.0 ! ! A27 A(1,6,7) 110.3165 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4402 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9846 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.3004 -DE/DX = 0.0 ! ! A31 A(7,6,8) 106.5477 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.3975 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 66.8416 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -173.9677 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 63.8447 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -172.9162 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -53.7255 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -179.3825 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -56.1434 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 63.0473 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.4559 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.3332 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.7471 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -66.6919 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 56.1853 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 173.1051 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.2925 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -63.8303 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 53.0895 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 61.459 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -62.6617 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -178.69 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -60.905 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 61.3158 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 177.3963 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 55.2656 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.0615 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.6811 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.7148 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.9581 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.7007 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 173.2014 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 52.8743 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -64.383 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -51.1535 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -173.6383 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 69.1337 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 68.5057 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -53.979 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -171.207 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -172.7807 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.7345 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 0 days 0 hours 5 minutes 28.5 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:19:39 2017.