Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567363/Gau-21033.inp" -scrdir="/scratch/webmo-5066/567363/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21034. 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. 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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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ---------------------------- F Grignard Product (C7H5O2F) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 O 7 B9 6 A8 1 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 5 A10 6 D9 0 F 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39095 B2 1.38882 B3 1.38798 B4 1.39252 B5 1.39864 B6 1.48363 B7 1.35935 B8 0.97219 B9 1.2131 B10 1.08352 B11 1.0843 B12 1.35021 B13 1.08428 B14 1.08461 A1 118.48769 A2 122.50935 A3 118.63597 A4 120.18631 A5 117.85341 A6 112.65531 A7 105.49969 A8 124.91294 A9 119.907 A10 121.73756 A11 118.74749 A12 121.84316 A13 120.8408 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 estimate D2E/DX2 ! ! R2 R(1,6) 1.3986 estimate D2E/DX2 ! ! R3 R(1,15) 1.0846 estimate D2E/DX2 ! ! R4 R(2,3) 1.3888 estimate D2E/DX2 ! ! R5 R(2,14) 1.0843 estimate D2E/DX2 ! ! R6 R(3,4) 1.388 estimate D2E/DX2 ! ! R7 R(3,13) 1.3502 estimate D2E/DX2 ! ! R8 R(4,5) 1.3925 estimate D2E/DX2 ! ! R9 R(4,12) 1.0843 estimate D2E/DX2 ! ! R10 R(5,6) 1.3993 estimate D2E/DX2 ! ! R11 R(5,11) 1.0835 estimate D2E/DX2 ! ! R12 R(6,7) 1.4836 estimate D2E/DX2 ! ! R13 R(7,8) 1.3593 estimate D2E/DX2 ! ! R14 R(7,10) 1.2131 estimate D2E/DX2 ! ! R15 R(8,9) 0.9722 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1863 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.8408 estimate D2E/DX2 ! ! A3 A(6,1,15) 118.9729 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.4877 estimate D2E/DX2 ! ! A5 A(1,2,14) 121.8432 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.6692 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.5093 estimate D2E/DX2 ! ! A8 A(2,3,13) 118.7432 estimate D2E/DX2 ! ! A9 A(4,3,13) 118.7475 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.636 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.6265 estimate D2E/DX2 ! ! A12 A(5,4,12) 121.7376 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9667 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.1263 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.907 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.214 estimate D2E/DX2 ! ! A17 A(1,6,7) 117.8534 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.9326 estimate D2E/DX2 ! ! A19 A(6,7,8) 112.6553 estimate D2E/DX2 ! ! A20 A(6,7,10) 124.9129 estimate D2E/DX2 ! ! A21 A(8,7,10) 122.4317 estimate D2E/DX2 ! ! A22 A(7,8,9) 105.4997 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(1,6,7,10) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D30 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 77 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 1.390946 3 6 0 1.220665 0.000000 2.053373 4 6 0 2.434588 0.000000 1.380402 5 6 0 2.425669 0.000000 -0.012088 6 6 0 1.208978 0.000000 -0.703255 7 6 0 1.148586 0.000000 -2.185657 8 8 0 2.380692 0.000000 -2.759889 9 1 0 2.220427 0.000000 -3.718774 10 8 0 0.126381 0.000000 -2.838883 11 1 0 3.359326 0.000000 -0.561907 12 1 0 3.360383 0.000000 1.944857 13 9 0 1.226685 0.000000 3.403565 14 1 0 -0.921090 0.000000 1.963007 15 1 0 -0.931244 0.000000 -0.556032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390946 0.000000 3 C 2.388800 1.388824 0.000000 4 C 2.798702 2.434611 1.387984 0.000000 5 C 2.425699 2.802208 2.391268 1.392518 0.000000 6 C 1.398641 2.418120 2.756653 2.417385 1.399303 7 C 2.469078 3.756506 4.239643 3.790855 2.520981 8 O 3.644816 4.785094 4.951076 4.140642 2.748169 9 H 4.331233 5.571313 5.858089 5.103672 3.712365 10 O 2.841694 4.231716 5.013145 4.809385 3.643830 11 H 3.405997 3.885705 3.378396 2.151210 1.083521 12 H 3.882608 3.405730 2.142468 1.084300 2.168715 13 F 3.617874 2.356988 1.350205 2.356314 3.619978 14 H 2.168364 1.084279 2.143661 3.405878 3.886103 15 H 1.084613 2.158225 3.382263 3.883118 3.400697 6 7 8 9 10 6 C 0.000000 7 C 1.483631 0.000000 8 O 2.366993 1.359348 0.000000 9 H 3.180626 1.870639 0.972186 0.000000 10 O 2.394351 1.213098 2.255694 2.271395 0.000000 11 H 2.154989 2.742980 2.406003 3.356025 3.954308 12 H 3.411898 4.685424 4.805667 5.777216 5.774334 13 F 4.106858 5.589767 6.270558 7.191331 6.338676 14 H 3.412645 4.636267 5.762596 6.492439 4.914808 15 H 2.145279 2.642228 3.978179 4.464971 2.515945 11 12 13 14 15 11 H 0.000000 12 H 2.506765 0.000000 13 F 4.502569 2.584665 0.000000 14 H 4.969623 4.281512 2.586145 0.000000 15 H 4.290574 4.967143 4.509441 2.519059 0.000000 Stoichiometry C7H5FO2 Framework group CS[SG(C7H5FO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234527 -0.002887 0.000000 2 6 0 -1.286745 -1.392852 0.000000 3 6 0 -0.091809 -2.100638 0.000000 4 6 0 1.146523 -1.473714 0.000000 5 6 0 1.189886 -0.081871 0.000000 6 6 0 0.000000 0.654486 0.000000 7 6 0 -0.004698 2.138110 0.000000 8 8 0 1.248097 2.665682 0.000000 9 1 0 1.123943 3.629908 0.000000 10 8 0 -1.001659 2.829250 0.000000 11 1 0 2.143526 0.432510 0.000000 12 1 0 2.050475 -2.072527 0.000000 13 9 0 -0.136481 -3.450104 0.000000 14 1 0 -2.228662 -1.929931 0.000000 15 1 0 -2.144240 0.587713 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8547973 0.7739412 0.6445356 Standard basis: CC-pVTZ (5D, 7F) There are 295 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 370 basis functions, 605 primitive gaussians, 425 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.8189056248 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 370 RedAO= T EigKep= 5.59D-05 NBF= 250 120 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 250 120 ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-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(RM062X) = -520.064020066 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (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 -- -25.26740 -19.68019 -19.62430 -10.68965 -10.65127 Alpha occ. eigenvalues -- -10.57595 -10.57421 -10.57333 -10.56844 -10.56796 Alpha occ. eigenvalues -- -1.38401 -1.24179 -1.14666 -0.99198 -0.88477 Alpha occ. eigenvalues -- -0.87515 -0.76523 -0.73222 -0.69045 -0.64472 Alpha occ. eigenvalues -- -0.61401 -0.59441 -0.58073 -0.57691 -0.54526 Alpha occ. eigenvalues -- -0.54095 -0.51891 -0.50572 -0.49642 -0.46753 Alpha occ. eigenvalues -- -0.45360 -0.42625 -0.40809 -0.36950 -0.33613 Alpha occ. eigenvalues -- -0.32318 Alpha virt. eigenvalues -- -0.02642 -0.00211 0.06313 0.08143 0.08936 Alpha virt. eigenvalues -- 0.09574 0.12018 0.14389 0.16045 0.19550 Alpha virt. eigenvalues -- 0.20965 0.24320 0.25222 0.26650 0.26877 Alpha virt. eigenvalues -- 0.28989 0.30944 0.33106 0.33511 0.34119 Alpha virt. eigenvalues -- 0.35136 0.35976 0.37600 0.37882 0.39592 Alpha virt. eigenvalues -- 0.40107 0.40755 0.41472 0.42512 0.42905 Alpha virt. eigenvalues -- 0.43681 0.44859 0.47349 0.49336 0.49809 Alpha virt. eigenvalues -- 0.50663 0.50730 0.51831 0.54351 0.54474 Alpha virt. eigenvalues -- 0.57568 0.58778 0.61122 0.62627 0.62674 Alpha virt. eigenvalues -- 0.63732 0.64710 0.65989 0.66640 0.69382 Alpha virt. eigenvalues -- 0.69691 0.72101 0.73253 0.75313 0.76268 Alpha virt. eigenvalues -- 0.76850 0.78530 0.80285 0.81515 0.82053 Alpha virt. eigenvalues -- 0.83247 0.85284 0.86554 0.87433 0.89429 Alpha virt. eigenvalues -- 0.89582 0.91965 0.94421 0.95768 0.98099 Alpha virt. eigenvalues -- 1.00382 1.02369 1.03489 1.04397 1.05974 Alpha virt. eigenvalues -- 1.08347 1.09821 1.11270 1.12415 1.13330 Alpha virt. eigenvalues -- 1.16362 1.16493 1.21575 1.24776 1.25044 Alpha virt. eigenvalues -- 1.25277 1.28113 1.29498 1.31834 1.32338 Alpha virt. eigenvalues -- 1.32565 1.34446 1.36347 1.36803 1.38746 Alpha virt. eigenvalues -- 1.41087 1.42940 1.44444 1.49859 1.50761 Alpha virt. eigenvalues -- 1.51732 1.54461 1.57186 1.58101 1.61012 Alpha virt. eigenvalues -- 1.63663 1.68273 1.69168 1.73263 1.76226 Alpha virt. eigenvalues -- 1.77295 1.78530 1.88694 1.91530 1.93714 Alpha virt. eigenvalues -- 1.95469 1.97050 2.01277 2.02863 2.05883 Alpha virt. eigenvalues -- 2.07433 2.08425 2.11789 2.11887 2.12979 Alpha virt. eigenvalues -- 2.13485 2.16172 2.17328 2.22440 2.26713 Alpha virt. eigenvalues -- 2.30121 2.31166 2.31634 2.34117 2.34648 Alpha virt. eigenvalues -- 2.36926 2.38822 2.40812 2.42995 2.44266 Alpha virt. eigenvalues -- 2.47558 2.47966 2.49637 2.51687 2.53868 Alpha virt. eigenvalues -- 2.55939 2.58342 2.59260 2.62310 2.65023 Alpha virt. eigenvalues -- 2.65598 2.67118 2.69699 2.70987 2.73294 Alpha virt. eigenvalues -- 2.73903 2.75723 2.79196 2.79351 2.80278 Alpha virt. eigenvalues -- 2.83052 2.84693 2.86390 2.87461 2.87868 Alpha virt. eigenvalues -- 2.90476 2.93025 2.93445 2.93458 2.96118 Alpha virt. eigenvalues -- 2.96660 3.00967 3.02447 3.04542 3.05743 Alpha virt. eigenvalues -- 3.06495 3.06499 3.07142 3.07542 3.10494 Alpha virt. eigenvalues -- 3.10560 3.11909 3.13268 3.13987 3.15006 Alpha virt. eigenvalues -- 3.17720 3.17784 3.21170 3.22892 3.24163 Alpha virt. eigenvalues -- 3.24532 3.26679 3.27381 3.29788 3.31828 Alpha virt. eigenvalues -- 3.31871 3.32873 3.34011 3.36145 3.40062 Alpha virt. eigenvalues -- 3.40618 3.42254 3.43315 3.43472 3.49395 Alpha virt. eigenvalues -- 3.51077 3.53753 3.55568 3.57031 3.59532 Alpha virt. eigenvalues -- 3.61537 3.64951 3.65442 3.66131 3.67972 Alpha virt. eigenvalues -- 3.70939 3.72126 3.75311 3.76464 3.77569 Alpha virt. eigenvalues -- 3.78895 3.80513 3.81166 3.82285 3.82733 Alpha virt. eigenvalues -- 3.83480 3.87714 3.88282 3.89060 3.95528 Alpha virt. eigenvalues -- 3.99237 4.01342 4.02600 4.02630 4.07060 Alpha virt. eigenvalues -- 4.08674 4.11425 4.12176 4.13463 4.14748 Alpha virt. eigenvalues -- 4.16402 4.17602 4.17727 4.22444 4.22857 Alpha virt. eigenvalues -- 4.25760 4.27672 4.29725 4.30487 4.32023 Alpha virt. eigenvalues -- 4.32363 4.35879 4.40035 4.45242 4.49794 Alpha virt. eigenvalues -- 4.52546 4.58495 4.62437 4.64400 4.66702 Alpha virt. eigenvalues -- 4.70058 4.70579 4.70845 4.74010 4.83345 Alpha virt. eigenvalues -- 4.85439 4.86328 4.92774 4.95400 4.96661 Alpha virt. eigenvalues -- 4.97283 5.01610 5.05259 5.09988 5.17406 Alpha virt. eigenvalues -- 5.19622 5.21732 5.22476 5.25193 5.29021 Alpha virt. eigenvalues -- 5.31286 5.39493 5.47822 5.50420 5.51746 Alpha virt. eigenvalues -- 5.58060 5.70835 5.73737 5.80187 5.81038 Alpha virt. eigenvalues -- 5.86588 5.90813 6.05645 6.11785 6.13723 Alpha virt. eigenvalues -- 6.22939 6.25367 6.32957 6.41271 6.41381 Alpha virt. eigenvalues -- 6.44812 6.56516 6.61066 6.69239 6.73186 Alpha virt. eigenvalues -- 6.83854 6.84766 6.90424 6.92221 6.95566 Alpha virt. eigenvalues -- 7.00820 7.02387 7.09055 7.15224 7.25645 Alpha virt. eigenvalues -- 7.28991 7.37023 7.40924 7.66389 8.31600 Alpha virt. eigenvalues -- 8.35140 8.43105 8.76698 8.97561 9.14771 Alpha virt. eigenvalues -- 10.57146 11.58826 11.96917 12.19299 12.50564 Alpha virt. eigenvalues -- 12.61063 13.15661 13.49287 15.29573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204905 0.271981 0.010189 -0.021708 -0.071989 0.326244 2 C 0.271981 5.303329 0.392186 -0.049412 -0.030110 -0.027057 3 C 0.010189 0.392186 4.686897 0.393892 0.011892 -0.061478 4 C -0.021708 -0.049412 0.393892 5.305394 0.263652 -0.030155 5 C -0.071989 -0.030110 0.011892 0.263652 5.189959 0.315945 6 C 0.326244 -0.027057 -0.061478 -0.030155 0.315945 5.717679 7 C -0.058305 0.008339 -0.002152 0.004718 -0.001477 0.199030 8 O 0.006469 -0.000083 0.000078 0.001353 0.028207 -0.151584 9 H -0.000922 -0.000001 0.000005 -0.000015 -0.003412 0.028576 10 O 0.022984 0.002550 -0.000034 -0.000084 0.004801 -0.160907 11 H 0.004891 -0.001431 0.004561 -0.034375 0.417616 -0.045840 12 H -0.003657 0.011540 -0.055821 0.428635 -0.048259 0.009475 13 F 0.011297 -0.074070 0.369412 -0.074072 0.011475 -0.002206 14 H -0.049989 0.430181 -0.056014 0.011496 -0.003648 0.009414 15 H 0.419172 -0.029390 0.004656 -0.001018 0.004194 -0.055514 7 8 9 10 11 12 1 C -0.058305 0.006469 -0.000922 0.022984 0.004891 -0.003657 2 C 0.008339 -0.000083 -0.000001 0.002550 -0.001431 0.011540 3 C -0.002152 0.000078 0.000005 -0.000034 0.004561 -0.055821 4 C 0.004718 0.001353 -0.000015 -0.000084 -0.034375 0.428635 5 C -0.001477 0.028207 -0.003412 0.004801 0.417616 -0.048259 6 C 0.199030 -0.151584 0.028576 -0.160907 -0.045840 0.009475 7 C 4.315660 0.455085 -0.041727 0.780131 -0.003340 0.000038 8 O 0.455085 7.759298 0.306004 -0.094344 0.015417 -0.000054 9 H -0.041727 0.306004 0.428266 0.010333 -0.000732 -0.000001 10 O 0.780131 -0.094344 0.010333 7.772742 0.000275 0.000002 11 H -0.003340 0.015417 -0.000732 0.000275 0.504778 -0.007906 12 H 0.000038 -0.000054 -0.000001 0.000002 -0.007906 0.531366 13 F -0.000005 0.000000 0.000000 0.000000 -0.000005 0.000995 14 H -0.000034 0.000001 -0.000001 -0.000027 0.000033 -0.000118 15 H -0.005887 0.000809 -0.000132 0.016182 -0.000287 0.000038 13 14 15 1 C 0.011297 -0.049989 0.419172 2 C -0.074070 0.430181 -0.029390 3 C 0.369412 -0.056014 0.004656 4 C -0.074072 0.011496 -0.001018 5 C 0.011475 -0.003648 0.004194 6 C -0.002206 0.009414 -0.055514 7 C -0.000005 -0.000034 -0.005887 8 O 0.000000 0.000001 0.000809 9 H 0.000000 -0.000001 -0.000132 10 O 0.000000 -0.000027 0.016182 11 H -0.000005 0.000033 -0.000287 12 H 0.000995 -0.000118 0.000038 13 F 8.926587 0.001005 -0.000001 14 H 0.001005 0.530069 -0.007373 15 H -0.000001 -0.007373 0.504492 Mulliken charges: 1 1 C -0.071562 2 C -0.208550 3 C 0.301731 4 C -0.198303 5 C -0.088845 6 C -0.071621 7 C 0.349927 8 O -0.326656 9 H 0.273759 10 O -0.354605 11 H 0.146346 12 H 0.133726 13 F -0.170412 14 H 0.135005 15 H 0.150061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078499 2 C -0.073545 3 C 0.301731 4 C -0.064576 5 C 0.057501 6 C -0.071621 7 C 0.349927 8 O -0.052897 10 O -0.354605 13 F -0.170412 Electronic spatial extent (au): = 1577.5745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3782 Y= -0.0106 Z= 0.0000 Tot= 1.3783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9566 YY= -58.3384 ZZ= -58.0219 XY= 5.9254 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1490 YY= -2.2328 ZZ= -1.9163 XY= 5.9254 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1923 YYY= 37.5140 ZZZ= 0.0000 XYY= 27.4532 XXY= -14.2755 XXZ= 0.0000 XZZ= 0.1403 YZZ= 0.9987 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.4191 YYYY= -1358.9543 ZZZZ= -58.1715 XXXY= -19.0020 XXXZ= 0.0000 YYYX= 75.3654 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -292.1768 XXZZ= -82.5082 YYZZ= -243.4103 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2964 N-N= 4.858189056248D+02 E-N=-2.190306253428D+03 KE= 5.171214566228D+02 Symmetry A' KE= 4.961305408328D+02 Symmetry A" KE= 2.099091578999D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004361114 0.000000000 0.003971381 2 6 0.001776176 0.000000000 -0.002631314 3 6 0.000135546 0.000000000 0.002476456 4 6 -0.001929130 0.000000000 -0.002342678 5 6 -0.004803583 0.000000000 0.003741873 6 6 -0.000640654 0.000000000 0.004667463 7 6 -0.006846812 0.000000000 -0.010294840 8 8 -0.013069273 0.000000000 -0.003316816 9 1 0.002135815 0.000000000 0.005177798 10 8 0.018812470 0.000000000 0.010495119 11 1 -0.002361688 0.000000000 0.000967392 12 1 -0.002543328 0.000000000 -0.001243839 13 9 -0.000073915 0.000000000 -0.011465554 14 1 0.002557471 0.000000000 -0.001226319 15 1 0.002489792 0.000000000 0.001023878 ------------------------------------------------------------------- Cartesian Forces: Max 0.018812470 RMS 0.004968535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021498292 RMS 0.004098221 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00982 0.01382 0.01766 0.02114 0.02143 Eigenvalues --- 0.02160 0.02187 0.02214 0.02222 0.02230 Eigenvalues --- 0.02232 0.02242 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22994 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.34157 Eigenvalues --- 0.35443 0.35480 0.35482 0.35572 0.42422 Eigenvalues --- 0.42514 0.46059 0.46838 0.47021 0.47515 Eigenvalues --- 0.52933 0.53079 0.54978 0.98508 RFO step: Lambda=-1.89337232D-03 EMin= 9.82472637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01141986 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62851 -0.00828 0.00000 -0.01748 -0.01748 2.61103 R2 2.64305 -0.00687 0.00000 -0.01499 -0.01499 2.62806 R3 2.04962 -0.00266 0.00000 -0.00748 -0.00748 2.04214 R4 2.62450 -0.00664 0.00000 -0.01385 -0.01385 2.61065 R5 2.04899 -0.00282 0.00000 -0.00791 -0.00791 2.04108 R6 2.62291 -0.00678 0.00000 -0.01411 -0.01411 2.60880 R7 2.55152 -0.01147 0.00000 -0.02078 -0.02078 2.53073 R8 2.63148 -0.00815 0.00000 -0.01732 -0.01732 2.61416 R9 2.04903 -0.00282 0.00000 -0.00790 -0.00790 2.04113 R10 2.64430 -0.00727 0.00000 -0.01590 -0.01590 2.62840 R11 2.04756 -0.00252 0.00000 -0.00706 -0.00706 2.04050 R12 2.80366 -0.00210 0.00000 -0.00611 -0.00611 2.79755 R13 2.56880 -0.01071 0.00000 -0.02011 -0.02011 2.54869 R14 2.29242 -0.02150 0.00000 -0.02178 -0.02178 2.27064 R15 1.83717 -0.00545 0.00000 -0.01027 -0.01027 1.82690 A1 2.09765 0.00027 0.00000 0.00128 0.00128 2.09892 A2 2.10907 0.00026 0.00000 0.00183 0.00183 2.11090 A3 2.07647 -0.00054 0.00000 -0.00311 -0.00311 2.07336 A4 2.06800 -0.00119 0.00000 -0.00502 -0.00502 2.06298 A5 2.12656 0.00092 0.00000 0.00451 0.00452 2.13108 A6 2.08862 0.00027 0.00000 0.00051 0.00051 2.08913 A7 2.13819 0.00154 0.00000 0.00648 0.00648 2.14468 A8 2.07246 -0.00078 0.00000 -0.00330 -0.00330 2.06916 A9 2.07253 -0.00075 0.00000 -0.00318 -0.00318 2.06935 A10 2.07059 -0.00118 0.00000 -0.00506 -0.00506 2.06553 A11 2.08788 0.00033 0.00000 0.00093 0.00093 2.08880 A12 2.12472 0.00085 0.00000 0.00413 0.00413 2.12885 A13 2.09381 0.00033 0.00000 0.00149 0.00149 2.09530 A14 2.09660 0.00022 0.00000 0.00160 0.00160 2.09820 A15 2.09277 -0.00054 0.00000 -0.00309 -0.00309 2.08968 A16 2.09813 0.00023 0.00000 0.00084 0.00084 2.09897 A17 2.05693 -0.00001 0.00000 -0.00001 -0.00001 2.05692 A18 2.12813 -0.00022 0.00000 -0.00083 -0.00083 2.12730 A19 1.96621 0.00255 0.00000 0.01011 0.01011 1.97631 A20 2.18014 0.00019 0.00000 0.00077 0.00077 2.18091 A21 2.13684 -0.00274 0.00000 -0.01087 -0.01087 2.12596 A22 1.84132 0.00228 0.00000 0.01410 0.01410 1.85542 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021498 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.045743 0.001800 NO RMS Displacement 0.011432 0.001200 NO Predicted change in Energy=-9.502462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007374 0.000000 0.002924 2 6 0 0.004287 0.000000 1.384617 3 6 0 1.220345 0.000000 2.040162 4 6 0 2.430204 0.000000 1.375278 5 6 0 2.419455 0.000000 -0.008034 6 6 0 1.210165 0.000000 -0.695192 7 6 0 1.151313 0.000000 -2.174421 8 8 0 2.368508 0.000000 -2.755324 9 1 0 2.213856 0.000000 -3.709627 10 8 0 0.139934 0.000000 -2.823179 11 1 0 3.348263 0.000000 -0.558718 12 1 0 3.350871 0.000000 1.940108 13 9 0 1.225627 0.000000 3.379359 14 1 0 -0.911946 0.000000 1.956562 15 1 0 -0.918210 0.000000 -0.554850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381697 0.000000 3 C 2.370999 1.381498 0.000000 4 C 2.784504 2.425935 1.380518 0.000000 5 C 2.412105 2.787922 2.373388 1.383353 0.000000 6 C 1.390710 2.404111 2.735373 2.403194 1.390887 7 C 2.459559 3.739308 4.215148 3.773052 2.510262 8 O 3.630825 4.767458 4.931021 4.131063 2.747763 9 H 4.318750 5.552794 5.834993 5.089505 3.707299 10 O 2.829210 4.209982 4.981904 4.782507 3.622327 11 H 3.387769 3.867651 3.358900 2.140834 1.079786 12 H 3.864150 3.392373 2.132874 1.080121 2.159350 13 F 3.589491 2.338945 1.339207 2.338236 3.591609 14 H 2.159131 1.080094 2.133929 3.392324 3.867540 15 H 1.080656 2.147681 3.362663 3.864876 3.382160 6 7 8 9 10 6 C 0.000000 7 C 1.480399 0.000000 8 O 2.363451 1.348708 0.000000 9 H 3.177139 1.867045 0.966753 0.000000 10 O 2.381957 1.201571 2.229606 2.255425 0.000000 11 H 2.142449 2.727102 2.405203 3.348897 3.926978 12 H 3.395207 4.665555 4.797095 5.763012 5.744477 13 F 4.074580 5.554277 6.240233 7.157536 6.296840 14 H 3.396344 4.617581 5.741363 6.471193 4.894116 15 H 2.132997 2.627915 3.955326 4.445499 2.502995 11 12 13 14 15 11 H 0.000000 12 H 2.498827 0.000000 13 F 4.473704 2.566731 0.000000 14 H 4.947323 4.262849 2.567794 0.000000 15 H 4.266474 4.944680 4.480405 2.511419 0.000000 Stoichiometry C7H5FO2 Framework group CS[SG(C7H5FO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227623 -0.007673 0.000000 2 6 0 -1.281462 -1.388320 0.000000 3 6 0 -0.090305 -2.088092 0.000000 4 6 0 1.143161 -1.468098 0.000000 5 6 0 1.183232 -0.085325 0.000000 6 6 0 0.000000 0.645790 0.000000 7 6 0 -0.004476 2.126183 0.000000 8 8 0 1.233236 2.661983 0.000000 9 1 0 1.113743 3.621322 0.000000 10 8 0 -0.991341 2.811654 0.000000 11 1 0 2.131642 0.430869 0.000000 12 1 0 2.042459 -2.066366 0.000000 13 9 0 -0.134220 -3.426579 0.000000 14 1 0 -2.218086 -1.926222 0.000000 15 1 0 -2.132094 0.583724 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9077704 0.7821029 0.6516761 Standard basis: CC-pVTZ (5D, 7F) There are 295 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 370 basis functions, 605 primitive gaussians, 425 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.6804966209 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 370 RedAO= T EigKep= 5.30D-05 NBF= 250 120 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 250 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567363/Gau-21034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000374 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. 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(RM062X) = -520.064924362 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000538587 0.000000000 -0.000187042 2 6 -0.001064583 0.000000000 -0.000405111 3 6 0.000127160 0.000000000 0.003709202 4 6 0.001030806 0.000000000 -0.000184493 5 6 0.000393646 0.000000000 -0.000273430 6 6 0.000171697 0.000000000 -0.000169996 7 6 0.001012997 0.000000000 -0.003445025 8 8 -0.000747511 0.000000000 0.000704501 9 1 0.000332741 0.000000000 0.000660142 10 8 -0.000699736 0.000000000 0.000947816 11 1 0.000105956 0.000000000 -0.000329277 12 1 -0.000052116 0.000000000 0.000254023 13 9 -0.000028479 0.000000000 -0.001201322 14 1 0.000082039 0.000000000 0.000233329 15 1 -0.000126031 0.000000000 -0.000313319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709202 RMS 0.000875235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910672 RMS 0.000547918 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.04D-04 DEPred=-9.50D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 5.0454D-01 1.8397D-01 Trust test= 9.52D-01 RLast= 6.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01378 0.01766 0.02114 0.02143 Eigenvalues --- 0.02160 0.02187 0.02214 0.02222 0.02230 Eigenvalues --- 0.02232 0.02242 0.15801 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.21999 0.23009 0.24080 Eigenvalues --- 0.24965 0.25000 0.25000 0.25691 0.34242 Eigenvalues --- 0.35448 0.35481 0.35511 0.35686 0.42232 Eigenvalues --- 0.42484 0.46057 0.46930 0.47501 0.50372 Eigenvalues --- 0.52162 0.53032 0.54289 0.97821 RFO step: Lambda=-4.70484045D-05 EMin= 9.82472637D-03 Quartic linear search produced a step of -0.05039. Iteration 1 RMS(Cart)= 0.00233748 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 3.88D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61103 0.00115 0.00088 0.00096 0.00184 2.61287 R2 2.62806 0.00084 0.00076 0.00051 0.00127 2.62933 R3 2.04214 0.00027 0.00038 0.00014 0.00051 2.04266 R4 2.61065 0.00155 0.00070 0.00209 0.00279 2.61344 R5 2.04108 0.00005 0.00040 -0.00047 -0.00007 2.04101 R6 2.60880 0.00140 0.00071 0.00177 0.00248 2.61128 R7 2.53073 -0.00120 0.00105 -0.00367 -0.00262 2.52811 R8 2.61416 0.00126 0.00087 0.00122 0.00209 2.61625 R9 2.04113 0.00009 0.00040 -0.00037 0.00003 2.04116 R10 2.62840 0.00079 0.00080 0.00036 0.00116 2.62956 R11 2.04050 0.00026 0.00036 0.00015 0.00050 2.04100 R12 2.79755 0.00114 0.00031 0.00269 0.00300 2.80055 R13 2.54869 -0.00097 0.00101 -0.00329 -0.00227 2.54642 R14 2.27064 0.00008 0.00110 -0.00158 -0.00048 2.27016 R15 1.82690 -0.00070 0.00052 -0.00205 -0.00153 1.82537 A1 2.09892 0.00013 -0.00006 0.00044 0.00037 2.09930 A2 2.11090 0.00014 -0.00009 0.00118 0.00109 2.11199 A3 2.07336 -0.00027 0.00016 -0.00162 -0.00146 2.07189 A4 2.06298 0.00030 0.00025 0.00096 0.00121 2.06419 A5 2.13108 0.00010 -0.00023 0.00118 0.00096 2.13204 A6 2.08913 -0.00040 -0.00003 -0.00214 -0.00217 2.08696 A7 2.14468 -0.00068 -0.00033 -0.00192 -0.00224 2.14243 A8 2.06916 0.00032 0.00017 0.00088 0.00104 2.07020 A9 2.06935 0.00036 0.00016 0.00104 0.00120 2.07055 A10 2.06553 0.00018 0.00026 0.00044 0.00069 2.06622 A11 2.08880 -0.00033 -0.00005 -0.00179 -0.00183 2.08697 A12 2.12885 0.00015 -0.00021 0.00135 0.00114 2.12999 A13 2.09530 0.00024 -0.00007 0.00095 0.00087 2.09617 A14 2.09820 0.00012 -0.00008 0.00113 0.00105 2.09925 A15 2.08968 -0.00036 0.00016 -0.00208 -0.00192 2.08776 A16 2.09897 -0.00017 -0.00004 -0.00087 -0.00091 2.09806 A17 2.05692 0.00015 0.00000 0.00073 0.00073 2.05765 A18 2.12730 0.00001 0.00004 0.00014 0.00018 2.12747 A19 1.97631 -0.00114 -0.00051 -0.00353 -0.00404 1.97227 A20 2.18091 -0.00077 -0.00004 -0.00287 -0.00291 2.17800 A21 2.12596 0.00191 0.00055 0.00640 0.00695 2.13292 A22 1.85542 0.00039 -0.00071 0.00346 0.00275 1.85817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.012292 0.001800 NO RMS Displacement 0.002336 0.001200 NO Predicted change in Energy=-2.617773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006376 0.000000 0.002668 2 6 0 0.003917 0.000000 1.385338 3 6 0 1.220778 0.000000 2.042502 4 6 0 2.430795 0.000000 1.375184 5 6 0 2.418938 0.000000 -0.009226 6 6 0 1.209169 0.000000 -0.696783 7 6 0 1.150106 0.000000 -2.177591 8 8 0 2.368495 0.000000 -2.753177 9 1 0 2.220361 0.000000 -3.707694 10 8 0 0.136996 0.000000 -2.823168 11 1 0 3.346959 0.000000 -0.561757 12 1 0 3.351279 0.000000 1.940338 13 9 0 1.226440 0.000000 3.380309 14 1 0 -0.911473 0.000000 1.958555 15 1 0 -0.919087 0.000000 -0.555832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382672 0.000000 3 C 2.373961 1.382973 0.000000 4 C 2.785966 2.426899 1.381830 0.000000 5 C 2.412590 2.788750 2.375957 1.384460 0.000000 6 C 1.391381 2.405796 2.739309 2.405290 1.391502 7 C 2.462042 3.742754 4.220685 3.776556 2.512318 8 O 3.629640 4.766396 4.931104 4.128831 2.744415 9 H 4.320708 5.554421 5.836430 5.087232 3.703795 10 O 2.828853 4.210609 4.984909 4.784106 3.622917 11 H 3.387929 3.868734 3.361965 2.142684 1.080052 12 H 3.865610 3.393060 2.132950 1.080134 2.161032 13 F 3.591241 2.339759 1.337819 2.339016 3.593187 14 H 2.160542 1.080055 2.133903 3.392798 3.868307 15 H 1.080928 2.149437 3.366060 3.866592 3.382482 6 7 8 9 10 6 C 0.000000 7 C 1.481986 0.000000 8 O 2.360676 1.347505 0.000000 9 H 3.176176 1.867260 0.965943 0.000000 10 O 2.381400 1.201316 2.232596 2.263359 0.000000 11 H 2.142050 2.727102 2.399940 3.341578 3.926555 12 H 3.397506 4.669315 4.795304 5.760142 5.746529 13 F 4.077129 5.558424 6.238905 7.157350 6.298413 14 H 3.398226 4.621451 5.740959 6.474161 4.895320 15 H 2.132918 2.629004 3.954304 4.448636 2.501224 11 12 13 14 15 11 H 0.000000 12 H 2.502098 0.000000 13 F 4.476213 2.566799 0.000000 14 H 4.948354 4.262792 2.567501 0.000000 15 H 4.266050 4.946402 4.482912 2.514399 0.000000 Stoichiometry C7H5FO2 Framework group CS[SG(C7H5FO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228204 -0.006309 0.000000 2 6 0 -1.282572 -1.387911 0.000000 3 6 0 -0.091242 -2.090297 0.000000 4 6 0 1.142976 -1.468879 0.000000 5 6 0 1.183103 -0.085000 0.000000 6 6 0 0.000000 0.647492 0.000000 7 6 0 -0.003426 2.129474 0.000000 8 8 0 1.235714 2.658911 0.000000 9 1 0 1.123520 3.618316 0.000000 10 8 0 -0.991584 2.812631 0.000000 11 1 0 2.131213 0.432300 0.000000 12 1 0 2.041593 -2.068192 0.000000 13 9 0 -0.135810 -3.427374 0.000000 14 1 0 -2.218838 -1.926357 0.000000 15 1 0 -2.132047 0.586544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9029175 0.7817933 0.6513261 Standard basis: CC-pVTZ (5D, 7F) There are 295 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 370 basis functions, 605 primitive gaussians, 425 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.5408986460 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 370 RedAO= T EigKep= 5.33D-05 NBF= 250 120 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 250 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567363/Gau-21034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RM062X) = -520.064954348 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000072661 0.000000000 0.000179472 2 6 -0.000078510 0.000000000 -0.000449427 3 6 0.000045452 0.000000000 0.000959848 4 6 0.000047251 0.000000000 -0.000351900 5 6 0.000050874 0.000000000 0.000177997 6 6 0.000055148 0.000000000 0.000365954 7 6 0.000456194 0.000000000 -0.000588149 8 8 -0.000576512 0.000000000 0.000204627 9 1 0.000170103 0.000000000 -0.000198229 10 8 -0.000052228 0.000000000 -0.000017269 11 1 0.000054101 0.000000000 -0.000031613 12 1 0.000060554 0.000000000 0.000094817 13 9 -0.000026081 0.000000000 -0.000396775 14 1 -0.000065234 0.000000000 0.000103171 15 1 -0.000068449 0.000000000 -0.000052524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959848 RMS 0.000243259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601342 RMS 0.000131372 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-05 DEPred=-2.62D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7906D-02 Trust test= 1.15D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00982 0.01382 0.01766 0.02114 0.02143 Eigenvalues --- 0.02160 0.02187 0.02214 0.02222 0.02230 Eigenvalues --- 0.02232 0.02242 0.14348 0.16000 0.16000 Eigenvalues --- 0.16001 0.16163 0.21986 0.22892 0.23363 Eigenvalues --- 0.24825 0.25000 0.25002 0.27359 0.32571 Eigenvalues --- 0.35455 0.35481 0.35536 0.35597 0.42153 Eigenvalues --- 0.42477 0.45609 0.46060 0.47493 0.48728 Eigenvalues --- 0.51530 0.54085 0.55182 0.97909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21589211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15842 -0.15842 Iteration 1 RMS(Cart)= 0.00084161 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.97D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61287 -0.00005 0.00029 -0.00040 -0.00010 2.61277 R2 2.62933 0.00015 0.00020 0.00016 0.00036 2.62969 R3 2.04266 0.00008 0.00008 0.00018 0.00026 2.04292 R4 2.61344 0.00028 0.00044 0.00035 0.00079 2.61423 R5 2.04101 0.00011 -0.00001 0.00032 0.00030 2.04131 R6 2.61128 0.00024 0.00039 0.00029 0.00068 2.61196 R7 2.52811 -0.00040 -0.00042 -0.00073 -0.00114 2.52697 R8 2.61625 0.00001 0.00033 -0.00028 0.00005 2.61630 R9 2.04116 0.00010 0.00000 0.00029 0.00029 2.04145 R10 2.62956 0.00015 0.00018 0.00018 0.00036 2.62992 R11 2.04100 0.00006 0.00008 0.00012 0.00020 2.04120 R12 2.80055 0.00060 0.00047 0.00174 0.00221 2.80276 R13 2.54642 -0.00038 -0.00036 -0.00075 -0.00111 2.54531 R14 2.27016 0.00006 -0.00008 -0.00002 -0.00010 2.27006 R15 1.82537 0.00017 -0.00024 0.00046 0.00022 1.82559 A1 2.09930 0.00003 0.00006 0.00006 0.00011 2.09941 A2 2.11199 -0.00001 0.00017 -0.00009 0.00008 2.11207 A3 2.07189 -0.00002 -0.00023 0.00004 -0.00019 2.07170 A4 2.06419 0.00010 0.00019 0.00038 0.00057 2.06476 A5 2.13204 0.00001 0.00015 0.00012 0.00027 2.13231 A6 2.08696 -0.00011 -0.00034 -0.00050 -0.00085 2.08612 A7 2.14243 -0.00019 -0.00036 -0.00061 -0.00097 2.14146 A8 2.07020 0.00007 0.00017 0.00022 0.00038 2.07058 A9 2.07055 0.00012 0.00019 0.00040 0.00059 2.07114 A10 2.06622 0.00008 0.00011 0.00032 0.00043 2.06665 A11 2.08697 -0.00008 -0.00029 -0.00035 -0.00064 2.08633 A12 2.12999 0.00000 0.00018 0.00003 0.00021 2.13020 A13 2.09617 0.00003 0.00014 0.00007 0.00021 2.09638 A14 2.09925 -0.00001 0.00017 -0.00013 0.00004 2.09929 A15 2.08776 -0.00002 -0.00030 0.00006 -0.00025 2.08751 A16 2.09806 -0.00005 -0.00014 -0.00021 -0.00036 2.09770 A17 2.05765 -0.00005 0.00012 -0.00029 -0.00017 2.05748 A18 2.12747 0.00011 0.00003 0.00050 0.00053 2.12800 A19 1.97227 0.00008 -0.00064 0.00083 0.00019 1.97246 A20 2.17800 -0.00006 -0.00046 -0.00003 -0.00049 2.17752 A21 2.13292 -0.00002 0.00110 -0.00081 0.00029 2.13321 A22 1.85817 0.00035 0.00044 0.00238 0.00281 1.86098 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.003538 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-2.237622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006463 0.000000 0.002885 2 6 0 0.003949 0.000000 1.385499 3 6 0 1.220774 0.000000 2.043606 4 6 0 2.430866 0.000000 1.375681 5 6 0 2.419108 0.000000 -0.008757 6 6 0 1.209366 0.000000 -0.696751 7 6 0 1.149889 0.000000 -2.178714 8 8 0 2.367492 0.000000 -2.754587 9 1 0 2.221603 0.000000 -3.709566 10 8 0 0.136348 0.000000 -2.823520 11 1 0 3.347238 0.000000 -0.561312 12 1 0 3.351321 0.000000 1.941176 13 9 0 1.226127 0.000000 3.380810 14 1 0 -0.911444 0.000000 1.959014 15 1 0 -0.919053 0.000000 -0.555798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382616 0.000000 3 C 2.374677 1.383390 0.000000 4 C 2.786090 2.426937 1.382189 0.000000 5 C 2.412673 2.788717 2.376594 1.384488 0.000000 6 C 1.391569 2.405991 2.740380 2.405626 1.391694 7 C 2.463087 3.743901 4.222915 3.778178 2.513888 8 O 3.630167 4.767247 4.933317 4.130754 2.746315 9 H 4.323094 5.556769 5.839576 5.089551 3.706075 10 O 2.829387 4.211100 4.986470 4.785196 3.624070 11 H 3.388081 3.868805 3.362655 2.142820 1.080158 12 H 3.865882 3.393181 2.133008 1.080288 2.161310 13 F 3.591373 2.339869 1.337215 2.339218 3.593379 14 H 2.160786 1.080215 2.133895 3.392833 3.868424 15 H 1.081068 2.149550 3.366862 3.866856 3.382688 6 7 8 9 10 6 C 0.000000 7 C 1.483157 0.000000 8 O 2.361344 1.346918 0.000000 9 H 3.178314 1.868711 0.966059 0.000000 10 O 2.382124 1.201266 2.232209 2.265694 0.000000 11 H 2.142158 2.728431 2.402157 3.343436 3.927773 12 H 3.398033 4.671167 4.797719 5.762564 5.747902 13 F 4.077595 5.560047 6.240658 7.159917 6.299311 14 H 3.398665 4.622758 5.741904 6.476789 4.895968 15 H 2.133082 2.629521 3.954245 4.450840 2.501287 11 12 13 14 15 11 H 0.000000 12 H 2.502491 0.000000 13 F 4.476543 2.566905 0.000000 14 H 4.948578 4.262803 2.567238 0.000000 15 H 4.266295 4.946815 4.483155 2.514824 0.000000 Stoichiometry C7H5FO2 Framework group CS[SG(C7H5FO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227951 -0.007253 0.000000 2 6 0 -1.281588 -1.388828 0.000000 3 6 0 -0.089930 -2.091480 0.000000 4 6 0 1.144033 -1.468757 0.000000 5 6 0 1.183475 -0.084831 0.000000 6 6 0 0.000000 0.647425 0.000000 7 6 0 -0.004638 2.130574 0.000000 8 8 0 1.233427 2.661029 0.000000 9 1 0 1.122949 3.620750 0.000000 10 8 0 -0.993643 2.812416 0.000000 11 1 0 2.131402 0.433026 0.000000 12 1 0 2.042948 -2.067901 0.000000 13 9 0 -0.134027 -3.427967 0.000000 14 1 0 -2.217562 -1.928103 0.000000 15 1 0 -2.132176 0.585270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9030985 0.7813434 0.6510189 Standard basis: CC-pVTZ (5D, 7F) There are 295 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 370 basis functions, 605 primitive gaussians, 425 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.4685414380 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 370 RedAO= T EigKep= 5.34D-05 NBF= 250 120 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 250 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567363/Gau-21034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000321 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RM062X) = -520.064956113 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004880 0.000000000 -0.000021885 2 6 0.000073458 0.000000000 -0.000075281 3 6 0.000001784 0.000000000 0.000005345 4 6 -0.000088590 0.000000000 -0.000055145 5 6 -0.000050897 0.000000000 -0.000024496 6 6 0.000060550 0.000000000 0.000037357 7 6 0.000184908 0.000000000 -0.000025473 8 8 -0.000000493 0.000000000 0.000163870 9 1 -0.000047515 0.000000000 0.000005777 10 8 -0.000135939 0.000000000 -0.000012651 11 1 0.000013340 0.000000000 0.000017746 12 1 0.000009386 0.000000000 0.000000359 13 9 -0.000009281 0.000000000 -0.000026098 14 1 -0.000018815 0.000000000 0.000000805 15 1 0.000003225 0.000000000 0.000009770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184908 RMS 0.000050590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128736 RMS 0.000042457 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-06 DEPred=-2.24D-06 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-03 DXNew= 5.0454D-01 1.3808D-02 Trust test= 7.89D-01 RLast= 4.60D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00982 0.01382 0.01766 0.02114 0.02143 Eigenvalues --- 0.02160 0.02187 0.02214 0.02222 0.02230 Eigenvalues --- 0.02232 0.02242 0.14947 0.16000 0.16000 Eigenvalues --- 0.16065 0.16205 0.21333 0.22027 0.23554 Eigenvalues --- 0.24721 0.25000 0.25023 0.26737 0.35395 Eigenvalues --- 0.35475 0.35484 0.35537 0.36124 0.41899 Eigenvalues --- 0.42503 0.45033 0.46112 0.47496 0.48490 Eigenvalues --- 0.52873 0.54434 0.55153 0.98475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.85226032D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85149 0.18166 -0.03315 Iteration 1 RMS(Cart)= 0.00022019 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.70D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61277 -0.00008 0.00008 -0.00022 -0.00015 2.61262 R2 2.62969 -0.00006 -0.00001 -0.00010 -0.00011 2.62958 R3 2.04292 -0.00001 -0.00002 0.00001 -0.00001 2.04291 R4 2.61423 -0.00004 -0.00002 -0.00003 -0.00005 2.61418 R5 2.04131 0.00002 -0.00005 0.00010 0.00005 2.04136 R6 2.61196 -0.00005 -0.00002 -0.00005 -0.00007 2.61189 R7 2.52697 -0.00003 0.00008 -0.00016 -0.00008 2.52689 R8 2.61630 -0.00007 0.00006 -0.00020 -0.00014 2.61616 R9 2.04145 0.00001 -0.00004 0.00008 0.00004 2.04148 R10 2.62992 -0.00010 -0.00002 -0.00015 -0.00017 2.62975 R11 2.04120 0.00000 -0.00001 0.00003 0.00002 2.04122 R12 2.80276 -0.00013 -0.00023 -0.00001 -0.00024 2.80252 R13 2.54531 -0.00013 0.00009 -0.00033 -0.00024 2.54507 R14 2.27006 0.00013 0.00000 0.00011 0.00011 2.27017 R15 1.82559 0.00000 -0.00008 0.00011 0.00002 1.82561 A1 2.09941 -0.00003 0.00000 -0.00011 -0.00011 2.09930 A2 2.11207 0.00000 0.00002 -0.00003 -0.00001 2.11207 A3 2.07170 0.00003 -0.00002 0.00014 0.00012 2.07182 A4 2.06476 0.00001 -0.00004 0.00011 0.00006 2.06482 A5 2.13231 -0.00001 -0.00001 -0.00002 -0.00003 2.13228 A6 2.08612 0.00000 0.00005 -0.00009 -0.00003 2.08608 A7 2.14146 -0.00002 0.00007 -0.00015 -0.00008 2.14139 A8 2.07058 0.00001 -0.00002 0.00005 0.00003 2.07061 A9 2.07114 0.00001 -0.00005 0.00009 0.00005 2.07119 A10 2.06665 0.00001 -0.00004 0.00011 0.00007 2.06673 A11 2.08633 0.00000 0.00003 -0.00002 0.00001 2.08634 A12 2.13020 -0.00002 0.00001 -0.00009 -0.00009 2.13012 A13 2.09638 -0.00003 0.00000 -0.00010 -0.00011 2.09628 A14 2.09929 0.00000 0.00003 -0.00007 -0.00004 2.09925 A15 2.08751 0.00003 -0.00003 0.00018 0.00015 2.08766 A16 2.09770 0.00005 0.00002 0.00013 0.00016 2.09786 A17 2.05748 -0.00004 0.00005 -0.00019 -0.00014 2.05734 A18 2.12800 -0.00001 -0.00007 0.00006 -0.00001 2.12799 A19 1.97246 -0.00009 -0.00016 -0.00011 -0.00027 1.97219 A20 2.17752 -0.00003 -0.00002 -0.00009 -0.00012 2.17740 A21 2.13321 0.00012 0.00019 0.00021 0.00039 2.13360 A22 1.86098 -0.00010 -0.00033 -0.00011 -0.00043 1.86055 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.487768D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3826 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3916 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0802 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3822 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3372 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3845 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3917 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0802 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4832 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.3469 -DE/DX = -0.0001 ! ! R14 R(7,10) 1.2013 -DE/DX = 0.0001 ! ! R15 R(8,9) 0.9661 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2874 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.0128 -DE/DX = 0.0 ! ! A3 A(6,1,15) 118.6997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3021 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.1723 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.5256 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.6967 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.6356 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.4104 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.5379 -DE/DX = 0.0 ! ! A12 A(5,4,12) 122.0517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1139 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.2805 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.6056 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1894 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.885 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.9256 -DE/DX = 0.0 ! ! A19 A(6,7,8) 113.0138 -DE/DX = -0.0001 ! ! A20 A(6,7,10) 124.7624 -DE/DX = 0.0 ! ! A21 A(8,7,10) 122.2238 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 106.6263 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006463 0.000000 0.002885 2 6 0 0.003949 0.000000 1.385499 3 6 0 1.220774 0.000000 2.043606 4 6 0 2.430866 0.000000 1.375681 5 6 0 2.419108 0.000000 -0.008757 6 6 0 1.209366 0.000000 -0.696751 7 6 0 1.149889 0.000000 -2.178714 8 8 0 2.367492 0.000000 -2.754587 9 1 0 2.221603 0.000000 -3.709566 10 8 0 0.136348 0.000000 -2.823520 11 1 0 3.347238 0.000000 -0.561312 12 1 0 3.351321 0.000000 1.941176 13 9 0 1.226127 0.000000 3.380810 14 1 0 -0.911444 0.000000 1.959014 15 1 0 -0.919053 0.000000 -0.555798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382616 0.000000 3 C 2.374677 1.383390 0.000000 4 C 2.786090 2.426937 1.382189 0.000000 5 C 2.412673 2.788717 2.376594 1.384488 0.000000 6 C 1.391569 2.405991 2.740380 2.405626 1.391694 7 C 2.463087 3.743901 4.222915 3.778178 2.513888 8 O 3.630167 4.767247 4.933317 4.130754 2.746315 9 H 4.323094 5.556769 5.839576 5.089551 3.706075 10 O 2.829387 4.211100 4.986470 4.785196 3.624070 11 H 3.388081 3.868805 3.362655 2.142820 1.080158 12 H 3.865882 3.393181 2.133008 1.080288 2.161310 13 F 3.591373 2.339869 1.337215 2.339218 3.593379 14 H 2.160786 1.080215 2.133895 3.392833 3.868424 15 H 1.081068 2.149550 3.366862 3.866856 3.382688 6 7 8 9 10 6 C 0.000000 7 C 1.483157 0.000000 8 O 2.361344 1.346918 0.000000 9 H 3.178314 1.868711 0.966059 0.000000 10 O 2.382124 1.201266 2.232209 2.265694 0.000000 11 H 2.142158 2.728431 2.402157 3.343436 3.927773 12 H 3.398033 4.671167 4.797719 5.762564 5.747902 13 F 4.077595 5.560047 6.240658 7.159917 6.299311 14 H 3.398665 4.622758 5.741904 6.476789 4.895968 15 H 2.133082 2.629521 3.954245 4.450840 2.501287 11 12 13 14 15 11 H 0.000000 12 H 2.502491 0.000000 13 F 4.476543 2.566905 0.000000 14 H 4.948578 4.262803 2.567238 0.000000 15 H 4.266295 4.946815 4.483155 2.514824 0.000000 Stoichiometry C7H5FO2 Framework group CS[SG(C7H5FO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227951 -0.007253 0.000000 2 6 0 -1.281588 -1.388828 0.000000 3 6 0 -0.089930 -2.091480 0.000000 4 6 0 1.144033 -1.468757 0.000000 5 6 0 1.183475 -0.084831 0.000000 6 6 0 0.000000 0.647425 0.000000 7 6 0 -0.004638 2.130574 0.000000 8 8 0 1.233427 2.661029 0.000000 9 1 0 1.122949 3.620750 0.000000 10 8 0 -0.993643 2.812416 0.000000 11 1 0 2.131402 0.433026 0.000000 12 1 0 2.042948 -2.067901 0.000000 13 9 0 -0.134027 -3.427967 0.000000 14 1 0 -2.217562 -1.928103 0.000000 15 1 0 -2.132176 0.585270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9030985 0.7813434 0.6510189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') 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Alpha occ. eigenvalues -- -25.26813 -19.67862 -19.62155 -10.68577 -10.64799 Alpha occ. eigenvalues -- -10.57213 -10.57029 -10.56947 -10.56467 -10.56423 Alpha occ. eigenvalues -- -1.38963 -1.24779 -1.15047 -0.99448 -0.88526 Alpha occ. eigenvalues -- -0.87661 -0.76686 -0.73358 -0.69369 -0.64696 Alpha occ. eigenvalues -- -0.61655 -0.59609 -0.58443 -0.57811 -0.54892 Alpha occ. eigenvalues -- -0.54059 -0.51927 -0.50589 -0.49681 -0.46719 Alpha occ. eigenvalues -- -0.45482 -0.42471 -0.40873 -0.36858 -0.33649 Alpha occ. eigenvalues -- -0.32220 Alpha virt. eigenvalues -- -0.02238 0.00046 0.06392 0.08265 0.09400 Alpha virt. eigenvalues -- 0.09643 0.12091 0.14509 0.16510 0.20000 Alpha virt. eigenvalues -- 0.21235 0.24505 0.25380 0.27046 0.27323 Alpha virt. eigenvalues -- 0.28957 0.31174 0.33102 0.33725 0.34133 Alpha virt. eigenvalues -- 0.35223 0.36284 0.37958 0.38517 0.40013 Alpha virt. eigenvalues -- 0.40392 0.40793 0.41676 0.42605 0.42997 Alpha virt. eigenvalues -- 0.43958 0.45292 0.47518 0.49422 0.50066 Alpha virt. eigenvalues -- 0.50881 0.50958 0.52280 0.54638 0.54934 Alpha virt. eigenvalues -- 0.57821 0.59159 0.61419 0.62859 0.62901 Alpha virt. eigenvalues -- 0.64185 0.64951 0.65933 0.66939 0.69638 Alpha virt. eigenvalues -- 0.69926 0.72347 0.73906 0.75683 0.76692 Alpha virt. eigenvalues -- 0.77301 0.78632 0.80756 0.82131 0.82324 Alpha virt. eigenvalues -- 0.83714 0.85757 0.86889 0.87750 0.89524 Alpha virt. eigenvalues -- 0.89681 0.92317 0.94429 0.96161 0.98227 Alpha virt. eigenvalues -- 1.00535 1.02760 1.03770 1.04791 1.06376 Alpha virt. eigenvalues -- 1.08730 1.10266 1.11445 1.12912 1.13898 Alpha virt. eigenvalues -- 1.16525 1.16924 1.21795 1.24915 1.25597 Alpha virt. eigenvalues -- 1.25742 1.28780 1.30098 1.32364 1.32627 Alpha virt. eigenvalues -- 1.32792 1.34985 1.36827 1.37214 1.39331 Alpha virt. eigenvalues -- 1.41267 1.43132 1.44403 1.49823 1.51200 Alpha virt. eigenvalues -- 1.51728 1.55169 1.57748 1.57799 1.61464 Alpha virt. eigenvalues -- 1.64586 1.69066 1.70730 1.73901 1.76659 Alpha virt. eigenvalues -- 1.77989 1.79699 1.89046 1.91266 1.94650 Alpha virt. eigenvalues -- 1.96025 1.97666 2.01601 2.03259 2.06210 Alpha virt. eigenvalues -- 2.07898 2.08669 2.12036 2.12633 2.13683 Alpha virt. eigenvalues -- 2.14047 2.16565 2.17759 2.22718 2.27171 Alpha virt. eigenvalues -- 2.30485 2.31788 2.32385 2.34174 2.35447 Alpha virt. eigenvalues -- 2.37962 2.39386 2.41371 2.43311 2.44697 Alpha virt. eigenvalues -- 2.48118 2.48248 2.49906 2.52358 2.54761 Alpha virt. eigenvalues -- 2.57007 2.58778 2.60471 2.62779 2.65761 Alpha virt. eigenvalues -- 2.65918 2.68007 2.70108 2.71585 2.73372 Alpha virt. eigenvalues -- 2.74230 2.75578 2.79876 2.79916 2.80693 Alpha virt. eigenvalues -- 2.83149 2.84887 2.87449 2.87550 2.89050 Alpha virt. eigenvalues -- 2.90651 2.92840 2.93395 2.94155 2.96941 Alpha virt. eigenvalues -- 2.97773 3.01657 3.02974 3.05438 3.06448 Alpha virt. eigenvalues -- 3.07091 3.07335 3.07507 3.08290 3.10734 Alpha virt. eigenvalues -- 3.11042 3.11748 3.13748 3.14585 3.15906 Alpha virt. eigenvalues -- 3.18098 3.18533 3.22437 3.23958 3.24989 Alpha virt. eigenvalues -- 3.24990 3.27345 3.28409 3.30525 3.32236 Alpha virt. eigenvalues -- 3.32999 3.33826 3.34655 3.36669 3.41245 Alpha virt. eigenvalues -- 3.41420 3.42879 3.43755 3.44596 3.51452 Alpha virt. eigenvalues -- 3.52006 3.54806 3.56653 3.58032 3.60617 Alpha virt. eigenvalues -- 3.62691 3.66586 3.66630 3.67328 3.68910 Alpha virt. eigenvalues -- 3.72637 3.73252 3.76252 3.77862 3.79087 Alpha virt. eigenvalues -- 3.79761 3.81645 3.82205 3.83625 3.84009 Alpha virt. eigenvalues -- 3.84047 3.88793 3.88981 3.90691 3.97034 Alpha virt. eigenvalues -- 4.00740 4.02348 4.03716 4.03943 4.08676 Alpha virt. eigenvalues -- 4.09942 4.12728 4.13807 4.14551 4.16074 Alpha virt. eigenvalues -- 4.16894 4.18646 4.19193 4.24420 4.24676 Alpha virt. eigenvalues -- 4.27486 4.29896 4.31174 4.32335 4.34039 Alpha virt. eigenvalues -- 4.34082 4.37853 4.42936 4.47525 4.51838 Alpha virt. eigenvalues -- 4.54330 4.59907 4.64399 4.66630 4.68932 Alpha virt. eigenvalues -- 4.70970 4.72242 4.72435 4.75270 4.85405 Alpha virt. eigenvalues -- 4.87568 4.88365 4.94398 4.96750 4.98657 Alpha virt. eigenvalues -- 4.99274 5.03242 5.07164 5.11900 5.17696 Alpha virt. eigenvalues -- 5.20641 5.22628 5.24824 5.26764 5.30728 Alpha virt. eigenvalues -- 5.33875 5.40453 5.50455 5.53595 5.54049 Alpha virt. eigenvalues -- 5.60155 5.73247 5.76938 5.82752 5.83839 Alpha virt. eigenvalues -- 5.89801 5.94167 6.07831 6.15391 6.16527 Alpha virt. eigenvalues -- 6.26008 6.28182 6.33374 6.42758 6.44047 Alpha virt. eigenvalues -- 6.46453 6.56761 6.63902 6.70288 6.74129 Alpha virt. eigenvalues -- 6.85330 6.85643 6.90310 6.92869 6.98559 Alpha virt. eigenvalues -- 7.01732 7.03243 7.10356 7.17382 7.27513 Alpha virt. eigenvalues -- 7.32107 7.39630 7.44430 7.70670 8.35511 Alpha virt. eigenvalues -- 8.37126 8.43720 8.77961 8.99269 9.15806 Alpha virt. eigenvalues -- 10.63457 11.69327 12.13019 12.35751 12.67323 Alpha virt. eigenvalues -- 12.77412 13.38743 13.70629 15.50477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218227 0.262854 0.010926 -0.021416 -0.073872 0.318973 2 C 0.262854 5.317599 0.390771 -0.050377 -0.030490 -0.024933 3 C 0.010926 0.390771 4.687546 0.392753 0.012588 -0.064629 4 C -0.021416 -0.050377 0.392753 5.319519 0.254670 -0.028489 5 C -0.073872 -0.030490 0.012588 0.254670 5.201439 0.310291 6 C 0.318973 -0.024933 -0.064629 -0.028489 0.310291 5.751237 7 C -0.059333 0.008572 -0.002315 0.004917 -0.001497 0.193572 8 O 0.006587 -0.000088 0.000084 0.001353 0.028622 -0.154657 9 H -0.000949 -0.000002 0.000005 -0.000014 -0.003445 0.029222 10 O 0.023494 0.002664 -0.000040 -0.000082 0.004673 -0.165330 11 H 0.005183 -0.001541 0.004788 -0.034945 0.418684 -0.048251 12 H -0.003874 0.011972 -0.057931 0.430630 -0.049529 0.009936 13 F 0.011972 -0.077256 0.372782 -0.077234 0.012133 -0.002376 14 H -0.051422 0.432278 -0.058153 0.011926 -0.003856 0.009873 15 H 0.420271 -0.030025 0.004881 -0.001092 0.004407 -0.057606 7 8 9 10 11 12 1 C -0.059333 0.006587 -0.000949 0.023494 0.005183 -0.003874 2 C 0.008572 -0.000088 -0.000002 0.002664 -0.001541 0.011972 3 C -0.002315 0.000084 0.000005 -0.000040 0.004788 -0.057931 4 C 0.004917 0.001353 -0.000014 -0.000082 -0.034945 0.430630 5 C -0.001497 0.028622 -0.003445 0.004673 0.418684 -0.049529 6 C 0.193572 -0.154657 0.029222 -0.165330 -0.048251 0.009936 7 C 4.307484 0.462001 -0.042193 0.789984 -0.003428 0.000047 8 O 0.462001 7.752668 0.307071 -0.099990 0.015897 -0.000056 9 H -0.042193 0.307071 0.430001 0.010614 -0.000771 -0.000001 10 O 0.789984 -0.099990 0.010614 7.768574 0.000285 0.000002 11 H -0.003428 0.015897 -0.000771 0.000285 0.508868 -0.008232 12 H 0.000047 -0.000056 -0.000001 0.000002 -0.008232 0.534812 13 F -0.000006 0.000000 0.000000 0.000000 -0.000006 0.000939 14 H -0.000026 0.000001 -0.000001 -0.000027 0.000035 -0.000119 15 H -0.006309 0.000852 -0.000138 0.016654 -0.000301 0.000040 13 14 15 1 C 0.011972 -0.051422 0.420271 2 C -0.077256 0.432278 -0.030025 3 C 0.372782 -0.058153 0.004881 4 C -0.077234 0.011926 -0.001092 5 C 0.012133 -0.003856 0.004407 6 C -0.002376 0.009873 -0.057606 7 C -0.000006 -0.000026 -0.006309 8 O 0.000000 0.000001 0.000852 9 H 0.000000 -0.000001 -0.000138 10 O 0.000000 -0.000027 0.016654 11 H -0.000006 0.000035 -0.000301 12 H 0.000939 -0.000119 0.000040 13 F 8.923465 0.000968 -0.000001 14 H 0.000968 0.533593 -0.007682 15 H -0.000001 -0.007682 0.508235 Mulliken charges: 1 1 C -0.067622 2 C -0.212000 3 C 0.305944 4 C -0.202121 5 C -0.084818 6 C -0.076833 7 C 0.348527 8 O -0.320345 9 H 0.270600 10 O -0.351476 11 H 0.143733 12 H 0.131364 13 F -0.165379 14 H 0.132613 15 H 0.147813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080191 2 C -0.079388 3 C 0.305944 4 C -0.070756 5 C 0.058916 6 C -0.076833 7 C 0.348527 8 O -0.049744 10 O -0.351476 13 F -0.165379 Electronic spatial extent (au): = 1562.9053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3937 Y= -0.0103 Z= 0.0000 Tot= 1.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0073 YY= -57.7936 ZZ= -57.8472 XY= 5.9814 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8754 YY= -1.9109 ZZ= -1.9645 XY= 5.9814 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0709 YYY= 37.1994 ZZZ= 0.0000 XYY= 27.3926 XXY= -13.8690 XXZ= 0.0000 XZZ= 0.1390 YZZ= 1.0529 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.4062 YYYY= -1338.0145 ZZZZ= -57.8381 XXXY= -18.3448 XXXZ= 0.0000 YYYX= 75.6731 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -288.5942 XXZZ= -81.5858 YYZZ= -240.5807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.1313 N-N= 4.884685414380D+02 E-N=-2.195826263840D+03 KE= 5.173839983136D+02 Symmetry A' KE= 4.963753622488D+02 Symmetry A" KE= 2.100863606477D+01 B after Tr= 0.000435 0.000000 0.000443 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 H,8,B8,7,A7,6,D6,0 O,7,B9,6,A8,1,D7,0 H,5,B10,6,A9,1,D8,0 H,4,B11,5,A10,6,D9,0 F,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.38261608 B2=1.38338978 B3=1.38218928 B4=1.3844882 B5=1.39156938 B6=1.48315666 B7=1.3469177 B8=0.9660587 B9=1.2012656 B10=1.08015802 B11=1.08028782 B12=1.33721517 B13=1.08021527 B14=1.08106779 A1=118.30208699 A2=122.69670588 A3=118.41042714 A4=120.28744178 A5=117.88497544 A6=113.01379702 A7=106.62633041 A8=124.76242037 A9=119.60555144 A10=122.05167176 A11=118.66767083 A12=122.17231071 A13=121.01284331 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\CC-pVTZ\C7H5F1O2\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\F Grignard Produc t (C7H5O2F)\\0,1\C,0.0064754808,0.,0.0031885448\C,0.0039612873,0.,1.38 58023397\C,1.220786059,0.,2.0439092911\C,2.4308784995,0.,1.3759845294\ C,2.4191207048,0.,-0.0084537391\C,1.2093783797,0.,-0.6964470506\C,1.14 99011891,0.,-2.1784106646\O,2.3675046431,0.,-2.7542831525\H,2.22161541 34,0.,-3.7092625952\O,0.1363603208,0.,-2.8232160229\H,3.3472505778,0., -0.5610080769\H,3.3513335526,0.,1.9414792435\F,1.2261387476,0.,3.38111 37512\H,-0.9114319788,0.,1.9593179887\H,-0.9190412482,0.,-0.5554941441 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-520.0649561\RMSD=8.300e-09\R MSF=5.059e-05\Dipole=0.5481004,0.,-0.0162102\Quadrupole=2.5467466,-1.4 605502,-1.0861965,0.,-4.593857,0.\PG=CS [SG(C7H5F1O2)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 1 hours 14 minutes 49.2 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:28:53 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-5066/567363/Gau-21034.chk" ---------------------------- F Grignard Product (C7H5O2F) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0064632626,0.,0.0028848439 C,0,0.0039490692,0.,1.3854986388 C,0,1.2207738409,0.,2.0436055902 C,0,2.4308662814,0.,1.3756808285 C,0,2.4191084867,0.,-0.00875744 C,0,1.2093661615,0.,-0.6967507514 C,0,1.149888971,0.,-2.1787143655 O,0,2.367492425,0.,-2.7545868534 H,0,2.2216031953,0.,-3.7095662961 O,0,0.1363481027,0.,-2.8235197238 H,0,3.3472383597,0.,-0.5613117778 H,0,3.3513213345,0.,1.9411755426 F,0,1.2261265295,0.,3.3808100503 H,0,-0.9114441969,0.,1.9590142878 H,0,-0.9190534664,0.,-0.555797845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3826 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3916 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0802 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3822 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3372 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3845 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0803 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0802 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4832 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3469 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.2013 calculate D2E/DX2 analytically ! ! R15 R(8,9) 0.9661 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2874 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 121.0128 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 118.6997 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.3021 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.1723 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.5256 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.6967 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 118.6356 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 118.6677 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.4104 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.5379 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 122.0517 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1139 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2805 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.6056 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1894 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 117.885 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.9256 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 113.0138 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 124.7624 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.2238 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 106.6263 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,9) 0.0 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 0.006463 0.000000 0.002885 2 6 0 0.003949 0.000000 1.385499 3 6 0 1.220774 0.000000 2.043606 4 6 0 2.430866 0.000000 1.375681 5 6 0 2.419108 0.000000 -0.008757 6 6 0 1.209366 0.000000 -0.696751 7 6 0 1.149889 0.000000 -2.178714 8 8 0 2.367492 0.000000 -2.754587 9 1 0 2.221603 0.000000 -3.709566 10 8 0 0.136348 0.000000 -2.823520 11 1 0 3.347238 0.000000 -0.561312 12 1 0 3.351321 0.000000 1.941176 13 9 0 1.226127 0.000000 3.380810 14 1 0 -0.911444 0.000000 1.959014 15 1 0 -0.919053 0.000000 -0.555798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382616 0.000000 3 C 2.374677 1.383390 0.000000 4 C 2.786090 2.426937 1.382189 0.000000 5 C 2.412673 2.788717 2.376594 1.384488 0.000000 6 C 1.391569 2.405991 2.740380 2.405626 1.391694 7 C 2.463087 3.743901 4.222915 3.778178 2.513888 8 O 3.630167 4.767247 4.933317 4.130754 2.746315 9 H 4.323094 5.556769 5.839576 5.089551 3.706075 10 O 2.829387 4.211100 4.986470 4.785196 3.624070 11 H 3.388081 3.868805 3.362655 2.142820 1.080158 12 H 3.865882 3.393181 2.133008 1.080288 2.161310 13 F 3.591373 2.339869 1.337215 2.339218 3.593379 14 H 2.160786 1.080215 2.133895 3.392833 3.868424 15 H 1.081068 2.149550 3.366862 3.866856 3.382688 6 7 8 9 10 6 C 0.000000 7 C 1.483157 0.000000 8 O 2.361344 1.346918 0.000000 9 H 3.178314 1.868711 0.966059 0.000000 10 O 2.382124 1.201266 2.232209 2.265694 0.000000 11 H 2.142158 2.728431 2.402157 3.343436 3.927773 12 H 3.398033 4.671167 4.797719 5.762564 5.747902 13 F 4.077595 5.560047 6.240658 7.159917 6.299311 14 H 3.398665 4.622758 5.741904 6.476789 4.895968 15 H 2.133082 2.629521 3.954245 4.450840 2.501287 11 12 13 14 15 11 H 0.000000 12 H 2.502491 0.000000 13 F 4.476543 2.566905 0.000000 14 H 4.948578 4.262803 2.567238 0.000000 15 H 4.266295 4.946815 4.483155 2.514824 0.000000 Stoichiometry C7H5FO2 Framework group CS[SG(C7H5FO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227951 -0.007253 0.000000 2 6 0 -1.281588 -1.388828 0.000000 3 6 0 -0.089930 -2.091480 0.000000 4 6 0 1.144033 -1.468757 0.000000 5 6 0 1.183475 -0.084831 0.000000 6 6 0 0.000000 0.647425 0.000000 7 6 0 -0.004638 2.130574 0.000000 8 8 0 1.233427 2.661029 0.000000 9 1 0 1.122949 3.620750 0.000000 10 8 0 -0.993643 2.812416 0.000000 11 1 0 2.131402 0.433026 0.000000 12 1 0 2.042948 -2.067901 0.000000 13 9 0 -0.134027 -3.427967 0.000000 14 1 0 -2.217562 -1.928103 0.000000 15 1 0 -2.132176 0.585270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9030985 0.7813434 0.6510189 Standard basis: CC-pVTZ (5D, 7F) There are 295 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 370 basis functions, 605 primitive gaussians, 425 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.4685414380 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 370 RedAO= T EigKep= 5.34D-05 NBF= 250 120 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 250 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567363/Gau-21034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RM062X) = -520.064956113 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 370 NBasis= 370 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 370 NOA= 36 NOB= 36 NVA= 334 NVB= 334 **** Warning!!: The largest alpha MO coefficient is 0.34533738D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.50D-14 2.08D-09 XBig12= 7.60D+01 5.95D+00. AX will form 45 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 1 Test12= 2.50D-14 2.08D-09 XBig12= 9.65D+00 9.82D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 2 Test12= 2.50D-14 2.08D-09 XBig12= 2.04D-01 7.63D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 3 Test12= 2.50D-14 2.08D-09 XBig12= 2.15D-03 7.59D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 4 Test12= 2.50D-14 2.08D-09 XBig12= 1.74D-05 5.39D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 5 Test12= 2.50D-14 2.08D-09 XBig12= 9.91D-08 3.61D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 41 vectors produced by pass 6 Test12= 2.50D-14 2.08D-09 XBig12= 4.54D-10 2.37D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 15 vectors produced by pass 7 Test12= 2.50D-14 2.08D-09 XBig12= 2.01D-12 1.41D-07. 3 vectors produced by pass 8 Test12= 2.50D-14 2.08D-09 XBig12= 9.67D-15 1.15D-08. 2 vectors produced by pass 9 Test12= 2.50D-14 2.08D-09 XBig12= 2.90D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 331 with 48 vectors. Isotropic polarizability for W= 0.000000 80.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (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 -- -25.26813 -19.67862 -19.62155 -10.68577 -10.64799 Alpha occ. eigenvalues -- -10.57213 -10.57029 -10.56947 -10.56467 -10.56423 Alpha occ. eigenvalues -- -1.38963 -1.24779 -1.15047 -0.99448 -0.88526 Alpha occ. eigenvalues -- -0.87661 -0.76686 -0.73358 -0.69369 -0.64696 Alpha occ. eigenvalues -- -0.61655 -0.59609 -0.58443 -0.57811 -0.54892 Alpha occ. eigenvalues -- -0.54059 -0.51927 -0.50589 -0.49681 -0.46719 Alpha occ. eigenvalues -- -0.45482 -0.42471 -0.40873 -0.36858 -0.33649 Alpha occ. eigenvalues -- -0.32220 Alpha virt. eigenvalues -- -0.02238 0.00046 0.06392 0.08265 0.09400 Alpha virt. eigenvalues -- 0.09643 0.12091 0.14509 0.16510 0.20000 Alpha virt. eigenvalues -- 0.21235 0.24505 0.25380 0.27046 0.27323 Alpha virt. eigenvalues -- 0.28957 0.31174 0.33102 0.33725 0.34133 Alpha virt. eigenvalues -- 0.35223 0.36284 0.37958 0.38517 0.40013 Alpha virt. eigenvalues -- 0.40392 0.40793 0.41676 0.42605 0.42997 Alpha virt. eigenvalues -- 0.43958 0.45292 0.47518 0.49422 0.50066 Alpha virt. eigenvalues -- 0.50881 0.50958 0.52280 0.54638 0.54934 Alpha virt. eigenvalues -- 0.57821 0.59159 0.61419 0.62859 0.62901 Alpha virt. eigenvalues -- 0.64185 0.64951 0.65933 0.66939 0.69638 Alpha virt. eigenvalues -- 0.69926 0.72347 0.73906 0.75683 0.76692 Alpha virt. eigenvalues -- 0.77301 0.78632 0.80756 0.82131 0.82324 Alpha virt. eigenvalues -- 0.83714 0.85757 0.86889 0.87750 0.89525 Alpha virt. eigenvalues -- 0.89681 0.92317 0.94429 0.96161 0.98227 Alpha virt. eigenvalues -- 1.00535 1.02760 1.03770 1.04791 1.06376 Alpha virt. eigenvalues -- 1.08730 1.10266 1.11445 1.12912 1.13898 Alpha virt. eigenvalues -- 1.16525 1.16924 1.21795 1.24915 1.25597 Alpha virt. eigenvalues -- 1.25742 1.28780 1.30098 1.32364 1.32627 Alpha virt. eigenvalues -- 1.32792 1.34985 1.36827 1.37214 1.39331 Alpha virt. eigenvalues -- 1.41267 1.43132 1.44403 1.49823 1.51200 Alpha virt. eigenvalues -- 1.51728 1.55169 1.57748 1.57799 1.61464 Alpha virt. eigenvalues -- 1.64586 1.69066 1.70730 1.73901 1.76659 Alpha virt. eigenvalues -- 1.77989 1.79699 1.89046 1.91266 1.94650 Alpha virt. eigenvalues -- 1.96025 1.97666 2.01601 2.03259 2.06210 Alpha virt. eigenvalues -- 2.07898 2.08669 2.12036 2.12633 2.13683 Alpha virt. eigenvalues -- 2.14047 2.16565 2.17759 2.22718 2.27171 Alpha virt. eigenvalues -- 2.30485 2.31788 2.32385 2.34174 2.35447 Alpha virt. eigenvalues -- 2.37962 2.39386 2.41371 2.43312 2.44697 Alpha virt. eigenvalues -- 2.48118 2.48248 2.49906 2.52358 2.54761 Alpha virt. eigenvalues -- 2.57007 2.58778 2.60471 2.62779 2.65761 Alpha virt. eigenvalues -- 2.65918 2.68007 2.70108 2.71585 2.73372 Alpha virt. eigenvalues -- 2.74230 2.75578 2.79876 2.79916 2.80693 Alpha virt. eigenvalues -- 2.83149 2.84887 2.87449 2.87550 2.89050 Alpha virt. eigenvalues -- 2.90651 2.92840 2.93395 2.94155 2.96941 Alpha virt. eigenvalues -- 2.97773 3.01657 3.02974 3.05438 3.06448 Alpha virt. eigenvalues -- 3.07091 3.07335 3.07507 3.08290 3.10734 Alpha virt. eigenvalues -- 3.11042 3.11748 3.13748 3.14585 3.15906 Alpha virt. eigenvalues -- 3.18098 3.18533 3.22437 3.23958 3.24989 Alpha virt. eigenvalues -- 3.24990 3.27345 3.28409 3.30525 3.32236 Alpha virt. eigenvalues -- 3.32999 3.33826 3.34655 3.36669 3.41245 Alpha virt. eigenvalues -- 3.41420 3.42879 3.43755 3.44596 3.51452 Alpha virt. eigenvalues -- 3.52006 3.54806 3.56653 3.58032 3.60617 Alpha virt. eigenvalues -- 3.62691 3.66586 3.66630 3.67328 3.68910 Alpha virt. eigenvalues -- 3.72637 3.73252 3.76252 3.77862 3.79087 Alpha virt. eigenvalues -- 3.79761 3.81645 3.82205 3.83625 3.84009 Alpha virt. eigenvalues -- 3.84047 3.88793 3.88981 3.90691 3.97034 Alpha virt. eigenvalues -- 4.00740 4.02348 4.03716 4.03943 4.08676 Alpha virt. eigenvalues -- 4.09942 4.12728 4.13807 4.14551 4.16074 Alpha virt. eigenvalues -- 4.16894 4.18646 4.19193 4.24420 4.24676 Alpha virt. eigenvalues -- 4.27486 4.29896 4.31174 4.32335 4.34039 Alpha virt. eigenvalues -- 4.34082 4.37853 4.42936 4.47525 4.51838 Alpha virt. eigenvalues -- 4.54330 4.59907 4.64399 4.66630 4.68932 Alpha virt. eigenvalues -- 4.70970 4.72242 4.72435 4.75270 4.85405 Alpha virt. eigenvalues -- 4.87568 4.88365 4.94398 4.96750 4.98657 Alpha virt. eigenvalues -- 4.99274 5.03242 5.07164 5.11900 5.17696 Alpha virt. eigenvalues -- 5.20641 5.22628 5.24824 5.26764 5.30728 Alpha virt. eigenvalues -- 5.33875 5.40453 5.50455 5.53595 5.54049 Alpha virt. eigenvalues -- 5.60155 5.73247 5.76938 5.82752 5.83839 Alpha virt. eigenvalues -- 5.89801 5.94167 6.07831 6.15391 6.16527 Alpha virt. eigenvalues -- 6.26008 6.28182 6.33374 6.42758 6.44046 Alpha virt. eigenvalues -- 6.46453 6.56761 6.63902 6.70288 6.74129 Alpha virt. eigenvalues -- 6.85330 6.85643 6.90310 6.92869 6.98559 Alpha virt. eigenvalues -- 7.01732 7.03243 7.10356 7.17382 7.27513 Alpha virt. eigenvalues -- 7.32107 7.39630 7.44430 7.70670 8.35511 Alpha virt. eigenvalues -- 8.37126 8.43720 8.77961 8.99269 9.15806 Alpha virt. eigenvalues -- 10.63457 11.69327 12.13019 12.35751 12.67323 Alpha virt. eigenvalues -- 12.77412 13.38743 13.70629 15.50477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218225 0.262855 0.010926 -0.021416 -0.073872 0.318973 2 C 0.262855 5.317599 0.390771 -0.050377 -0.030490 -0.024933 3 C 0.010926 0.390771 4.687548 0.392753 0.012588 -0.064629 4 C -0.021416 -0.050377 0.392753 5.319520 0.254670 -0.028489 5 C -0.073872 -0.030490 0.012588 0.254670 5.201439 0.310292 6 C 0.318973 -0.024933 -0.064629 -0.028489 0.310292 5.751236 7 C -0.059333 0.008572 -0.002315 0.004917 -0.001497 0.193572 8 O 0.006587 -0.000088 0.000084 0.001353 0.028622 -0.154657 9 H -0.000949 -0.000002 0.000005 -0.000014 -0.003445 0.029222 10 O 0.023494 0.002664 -0.000040 -0.000082 0.004673 -0.165330 11 H 0.005183 -0.001541 0.004788 -0.034945 0.418684 -0.048251 12 H -0.003874 0.011972 -0.057931 0.430630 -0.049529 0.009936 13 F 0.011972 -0.077256 0.372782 -0.077234 0.012133 -0.002376 14 H -0.051422 0.432278 -0.058153 0.011926 -0.003856 0.009873 15 H 0.420272 -0.030025 0.004881 -0.001092 0.004407 -0.057606 7 8 9 10 11 12 1 C -0.059333 0.006587 -0.000949 0.023494 0.005183 -0.003874 2 C 0.008572 -0.000088 -0.000002 0.002664 -0.001541 0.011972 3 C -0.002315 0.000084 0.000005 -0.000040 0.004788 -0.057931 4 C 0.004917 0.001353 -0.000014 -0.000082 -0.034945 0.430630 5 C -0.001497 0.028622 -0.003445 0.004673 0.418684 -0.049529 6 C 0.193572 -0.154657 0.029222 -0.165330 -0.048251 0.009936 7 C 4.307484 0.462001 -0.042193 0.789985 -0.003428 0.000047 8 O 0.462001 7.752669 0.307071 -0.099990 0.015897 -0.000056 9 H -0.042193 0.307071 0.430000 0.010614 -0.000771 -0.000001 10 O 0.789985 -0.099990 0.010614 7.768574 0.000285 0.000002 11 H -0.003428 0.015897 -0.000771 0.000285 0.508868 -0.008232 12 H 0.000047 -0.000056 -0.000001 0.000002 -0.008232 0.534812 13 F -0.000006 0.000000 0.000000 0.000000 -0.000006 0.000939 14 H -0.000026 0.000001 -0.000001 -0.000027 0.000035 -0.000119 15 H -0.006309 0.000852 -0.000138 0.016654 -0.000301 0.000040 13 14 15 1 C 0.011972 -0.051422 0.420272 2 C -0.077256 0.432278 -0.030025 3 C 0.372782 -0.058153 0.004881 4 C -0.077234 0.011926 -0.001092 5 C 0.012133 -0.003856 0.004407 6 C -0.002376 0.009873 -0.057606 7 C -0.000006 -0.000026 -0.006309 8 O 0.000000 0.000001 0.000852 9 H 0.000000 -0.000001 -0.000138 10 O 0.000000 -0.000027 0.016654 11 H -0.000006 0.000035 -0.000301 12 H 0.000939 -0.000119 0.000040 13 F 8.923465 0.000968 -0.000001 14 H 0.000968 0.533593 -0.007682 15 H -0.000001 -0.007682 0.508236 Mulliken charges: 1 1 C -0.067620 2 C -0.212000 3 C 0.305942 4 C -0.202122 5 C -0.084818 6 C -0.076833 7 C 0.348527 8 O -0.320345 9 H 0.270601 10 O -0.351476 11 H 0.143733 12 H 0.131365 13 F -0.165379 14 H 0.132613 15 H 0.147813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080192 2 C -0.079388 3 C 0.305942 4 C -0.070757 5 C 0.058916 6 C -0.076833 7 C 0.348527 8 O -0.049745 10 O -0.351476 13 F -0.165379 APT charges: 1 1 C 0.056233 2 C -0.170810 3 C 0.683258 4 C -0.178028 5 C 0.064521 6 C -0.297482 7 C 1.357642 8 O -0.762504 9 H 0.321357 10 O -0.817339 11 H 0.087266 12 H 0.076730 13 F -0.591511 14 H 0.077563 15 H 0.093104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149337 2 C -0.093247 3 C 0.683258 4 C -0.101298 5 C 0.151787 6 C -0.297482 7 C 1.357642 8 O -0.441147 10 O -0.817339 13 F -0.591511 Electronic spatial extent (au): = 1562.9053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3937 Y= -0.0103 Z= 0.0000 Tot= 1.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0073 YY= -57.7936 ZZ= -57.8472 XY= 5.9814 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8754 YY= -1.9109 ZZ= -1.9645 XY= 5.9814 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0709 YYY= 37.1995 ZZZ= 0.0000 XYY= 27.3925 XXY= -13.8690 XXZ= 0.0000 XZZ= 0.1390 YZZ= 1.0530 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.4062 YYYY= -1338.0145 ZZZZ= -57.8381 XXXY= -18.3448 XXXZ= 0.0000 YYYX= 75.6731 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -288.5942 XXZZ= -81.5858 YYZZ= -240.5807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.1313 N-N= 4.884685414380D+02 E-N=-2.195826264198D+03 KE= 5.173839988777D+02 Symmetry A' KE= 4.963753633341D+02 Symmetry A" KE= 2.100863554357D+01 Exact polarizability: 88.648 0.025 111.611 0.000 0.000 41.659 Approx polarizability: 122.922 -3.186 135.276 0.000 0.000 58.611 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0002 0.0009 6.5622 9.4797 31.8666 Low frequencies --- 75.6601 112.1128 195.4441 Diagonal vibrational polarizability: 8.1321850 17.6658896 19.2098272 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 -- 75.2947 112.1038 195.4431 Red. masses -- 7.0706 8.7404 7.3892 Frc consts -- 0.0236 0.0647 0.1663 IR Inten -- 1.0738 0.2727 1.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.30 0.20 0.08 0.00 2 6 0.00 0.00 0.20 0.00 0.00 0.17 0.05 0.11 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 4 6 0.00 0.00 -0.21 0.00 0.00 0.16 0.04 -0.12 0.00 5 6 0.00 0.00 -0.19 0.00 0.00 0.29 0.19 -0.11 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.28 0.25 -0.01 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.03 -0.01 0.00 8 8 0.00 0.00 0.40 0.00 0.00 -0.19 -0.13 0.32 0.00 9 1 0.00 0.00 0.32 0.00 0.00 -0.45 -0.39 0.29 0.00 10 8 0.00 0.00 -0.37 0.00 0.00 -0.25 -0.16 -0.28 0.00 11 1 0.00 0.00 -0.33 0.00 0.00 0.32 0.25 -0.21 0.00 12 1 0.00 0.00 -0.36 0.00 0.00 0.09 -0.02 -0.21 0.00 13 9 0.00 0.00 0.01 0.00 0.00 -0.39 -0.23 0.00 0.00 14 1 0.00 0.00 0.36 0.00 0.00 0.11 0.00 0.20 0.00 15 1 0.00 0.00 0.29 0.00 0.00 0.33 0.27 0.18 0.00 4 5 6 A" A' A' Frequencies -- 305.0363 351.6407 407.2737 Red. masses -- 6.2264 10.8769 7.5528 Frc consts -- 0.3413 0.7924 0.7381 IR Inten -- 3.2047 1.3528 5.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.05 -0.11 0.00 0.03 -0.08 0.00 2 6 0.00 0.00 0.28 0.04 -0.16 0.00 0.29 -0.05 0.00 3 6 0.00 0.00 0.20 -0.03 -0.31 0.00 0.26 -0.03 0.00 4 6 0.00 0.00 0.28 -0.10 -0.15 0.00 0.27 0.02 0.00 5 6 0.00 0.00 -0.10 -0.11 -0.10 0.00 0.02 0.07 0.00 6 6 0.00 0.00 -0.38 -0.02 0.10 0.00 -0.05 0.02 0.00 7 6 0.00 0.00 -0.15 0.03 0.27 0.00 -0.13 0.04 0.00 8 8 0.00 0.00 0.06 -0.01 0.40 0.00 -0.07 -0.15 0.00 9 1 0.00 0.00 0.44 -0.18 0.38 0.00 0.12 -0.13 0.00 10 8 0.00 0.00 0.10 0.10 0.37 0.00 -0.04 0.19 0.00 11 1 0.00 0.00 -0.13 -0.03 -0.23 0.00 -0.05 0.19 0.00 12 1 0.00 0.00 0.40 -0.03 -0.04 0.00 0.40 0.21 0.00 13 9 0.00 0.00 -0.22 0.03 -0.35 0.00 -0.39 -0.02 0.00 14 1 0.00 0.00 0.42 -0.03 -0.04 0.00 0.39 -0.22 0.00 15 1 0.00 0.00 -0.13 -0.04 -0.24 0.00 -0.06 -0.22 0.00 7 8 9 A" A' A" Frequencies -- 433.6968 513.2646 514.9736 Red. masses -- 2.9941 5.8353 2.6179 Frc consts -- 0.3318 0.9057 0.4090 IR Inten -- 0.4850 5.1402 28.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 -0.24 -0.09 0.00 0.00 0.00 -0.14 2 6 0.00 0.00 -0.21 0.03 -0.09 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.01 0.11 0.03 0.00 0.00 0.00 0.26 4 6 0.00 0.00 0.21 0.08 0.06 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.22 -0.19 0.07 0.00 0.00 0.00 -0.11 6 6 0.00 0.00 0.01 -0.18 -0.05 0.00 0.00 0.00 0.16 7 6 0.00 0.00 0.00 0.21 -0.08 0.00 0.00 0.00 0.10 8 8 0.00 0.00 0.01 0.13 0.25 0.00 0.00 0.00 0.01 9 1 0.00 0.00 -0.07 -0.27 0.21 0.00 0.00 0.00 -0.44 10 8 0.00 0.00 -0.01 0.14 -0.22 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 -0.52 -0.29 0.27 0.00 0.00 0.00 -0.46 12 1 0.00 0.00 0.40 0.18 0.21 0.00 0.00 0.00 -0.33 13 9 0.00 0.00 0.00 -0.09 0.05 0.00 0.00 0.00 -0.07 14 1 0.00 0.00 -0.44 0.16 -0.31 0.00 0.00 0.00 -0.30 15 1 0.00 0.00 0.45 -0.32 -0.21 0.00 0.00 0.00 -0.50 10 11 12 A" A' A' Frequencies -- 602.4090 605.3373 646.1372 Red. masses -- 1.2108 6.2222 7.2237 Frc consts -- 0.2589 1.3434 1.7769 IR Inten -- 53.1010 63.6593 0.6698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.06 0.15 0.00 -0.20 0.31 0.00 2 6 0.00 0.00 -0.03 0.13 0.12 0.00 0.18 0.29 0.00 3 6 0.00 0.00 0.07 0.01 -0.14 0.00 0.10 0.00 0.00 4 6 0.00 0.00 -0.02 -0.11 0.13 0.00 0.17 -0.31 0.00 5 6 0.00 0.00 0.01 -0.14 0.16 0.00 -0.21 -0.31 0.00 6 6 0.00 0.00 0.07 -0.02 0.22 0.00 -0.10 0.00 0.00 7 6 0.00 0.00 -0.05 0.04 0.12 0.00 -0.01 0.01 0.00 8 8 0.00 0.00 -0.06 0.18 -0.09 0.00 -0.05 -0.02 0.00 9 1 0.00 0.00 0.95 0.61 -0.04 0.00 -0.02 -0.01 0.00 10 8 0.00 0.00 -0.01 -0.18 -0.22 0.00 -0.02 0.02 0.00 11 1 0.00 0.00 -0.10 -0.11 0.09 0.00 -0.25 -0.24 0.00 12 1 0.00 0.00 -0.17 0.05 0.36 0.00 0.21 -0.25 0.00 13 9 0.00 0.00 -0.01 -0.01 -0.24 0.00 0.11 0.01 0.00 14 1 0.00 0.00 -0.19 0.03 0.29 0.00 0.23 0.20 0.00 15 1 0.00 0.00 -0.08 -0.02 0.03 0.00 -0.24 0.25 0.00 13 14 15 A" A' A" Frequencies -- 724.8185 746.8059 805.3913 Red. masses -- 3.3101 4.2150 4.2867 Frc consts -- 1.0246 1.3850 1.6383 IR Inten -- 36.4868 10.3331 64.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 -0.13 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.11 -0.04 -0.13 0.00 0.00 0.00 -0.10 3 6 0.00 0.00 0.21 0.00 0.05 0.00 0.00 0.00 0.21 4 6 0.00 0.00 -0.12 0.03 -0.13 0.00 0.00 0.00 -0.10 5 6 0.00 0.00 0.16 -0.02 -0.13 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.15 0.00 0.02 0.00 0.00 0.00 -0.23 7 6 0.00 0.00 -0.22 -0.03 0.22 0.00 0.00 0.00 0.39 8 8 0.00 0.00 0.08 0.21 0.03 0.00 0.00 0.00 -0.10 9 1 0.00 0.00 -0.42 0.74 0.09 0.00 0.00 0.00 0.24 10 8 0.00 0.00 0.07 -0.21 -0.01 0.00 0.00 0.00 -0.11 11 1 0.00 0.00 0.15 0.02 -0.20 0.00 0.00 0.00 0.60 12 1 0.00 0.00 -0.53 -0.04 -0.23 0.00 0.00 0.00 0.10 13 9 0.00 0.00 -0.01 0.00 0.17 0.00 0.00 0.00 -0.03 14 1 0.00 0.00 -0.54 0.03 -0.25 0.00 0.00 0.00 0.06 15 1 0.00 0.00 0.14 -0.05 -0.21 0.00 0.00 0.00 0.53 16 17 18 A" A' A" Frequencies -- 864.0700 868.8983 900.7883 Red. masses -- 1.2431 6.2452 1.8574 Frc consts -- 0.5468 2.7780 0.8880 IR Inten -- 0.0490 23.3030 35.6154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.31 -0.12 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.09 0.26 -0.02 0.00 0.00 0.00 0.11 3 6 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 0.07 -0.26 0.01 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.07 -0.32 -0.10 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.01 0.00 0.12 0.00 0.00 0.00 -0.13 7 6 0.00 0.00 0.01 0.04 -0.06 0.00 0.00 0.00 0.12 8 8 0.00 0.00 0.00 -0.09 -0.04 0.00 0.00 0.00 -0.02 9 1 0.00 0.00 0.01 -0.28 -0.06 0.00 0.00 0.00 0.03 10 8 0.00 0.00 0.00 0.08 -0.03 0.00 0.00 0.00 -0.03 11 1 0.00 0.00 -0.43 -0.18 -0.39 0.00 0.00 0.00 -0.35 12 1 0.00 0.00 -0.55 -0.15 0.20 0.00 0.00 0.00 -0.58 13 9 0.00 0.00 0.00 0.01 0.21 0.00 0.00 0.00 0.03 14 1 0.00 0.00 0.59 0.17 0.17 0.00 0.00 0.00 -0.63 15 1 0.00 0.00 0.38 0.15 -0.39 0.00 0.00 0.00 -0.27 19 20 21 A" A" A' Frequencies -- 1009.3940 1029.2865 1041.0842 Red. masses -- 1.3705 1.3505 2.5078 Frc consts -- 0.8227 0.8430 1.6014 IR Inten -- 0.0494 0.3429 5.7385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.14 0.16 -0.03 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.09 -0.20 -0.02 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.04 0.20 -0.04 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.04 -0.16 -0.02 0.00 6 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.04 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 0.01 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.74 0.00 0.00 0.22 -0.31 0.25 0.00 12 1 0.00 0.00 -0.58 0.00 0.00 -0.20 0.43 0.30 0.00 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 -0.13 0.00 0.00 0.48 -0.41 0.34 0.00 15 1 0.00 0.00 0.26 0.00 0.00 -0.81 0.32 0.21 0.00 22 23 24 A' A' A' Frequencies -- 1117.4379 1142.0992 1177.1787 Red. masses -- 1.3910 3.2571 1.1413 Frc consts -- 1.0233 2.5031 0.9318 IR Inten -- 45.3951 80.7520 60.4309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 2 6 0.05 0.08 0.00 -0.06 -0.04 0.00 -0.02 0.02 0.00 3 6 -0.01 -0.01 0.00 0.01 0.03 0.00 0.00 -0.04 0.00 4 6 0.01 -0.05 0.00 0.07 -0.10 0.00 0.02 0.02 0.00 5 6 0.02 0.06 0.00 0.03 0.07 0.00 0.05 -0.03 0.00 6 6 -0.04 -0.05 0.00 0.01 0.25 0.00 0.00 0.03 0.00 7 6 -0.05 -0.04 0.00 0.15 0.12 0.00 -0.01 -0.01 0.00 8 8 0.06 0.02 0.00 -0.19 -0.07 0.00 0.02 0.00 0.00 9 1 -0.08 0.01 0.00 0.22 -0.03 0.00 -0.13 -0.02 0.00 10 8 -0.02 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 0.00 11 1 -0.20 0.46 0.00 0.07 0.04 0.00 0.28 -0.44 0.00 12 1 -0.22 -0.41 0.00 -0.21 -0.56 0.00 0.27 0.40 0.00 13 9 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 -0.21 0.55 0.00 -0.08 -0.01 0.00 -0.24 0.41 0.00 15 1 -0.14 -0.35 0.00 -0.37 -0.52 0.00 -0.29 -0.39 0.00 25 26 27 A' A' A' Frequencies -- 1222.2673 1299.3097 1316.6580 Red. masses -- 1.7018 4.2251 1.3041 Frc consts -- 1.4980 4.2025 1.3320 IR Inten -- 180.6650 102.4476 7.7068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.10 -0.09 0.00 0.04 0.05 0.00 2 6 0.03 0.03 0.00 -0.02 0.12 0.00 0.00 0.02 0.00 3 6 0.01 -0.03 0.00 0.00 0.40 0.00 -0.12 0.00 0.00 4 6 -0.05 0.03 0.00 0.04 0.13 0.00 0.00 -0.03 0.00 5 6 0.01 -0.02 0.00 -0.10 -0.10 0.00 0.04 -0.05 0.00 6 6 0.02 -0.16 0.00 -0.01 -0.08 0.00 0.06 0.01 0.00 7 6 0.04 0.05 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 8 8 -0.12 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.87 0.12 0.00 0.20 0.04 0.00 -0.03 -0.01 0.00 10 8 0.05 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.08 0.14 0.00 0.09 -0.49 0.00 -0.25 0.48 0.00 12 1 0.09 0.26 0.00 -0.17 -0.15 0.00 0.25 0.36 0.00 13 9 0.00 0.02 0.00 -0.01 -0.19 0.00 0.01 0.00 0.00 14 1 -0.09 0.26 0.00 0.18 -0.20 0.00 0.22 -0.38 0.00 15 1 0.00 0.01 0.00 -0.17 -0.54 0.00 -0.29 -0.45 0.00 28 29 30 A' A' A' Frequencies -- 1353.3385 1402.5596 1468.6302 Red. masses -- 8.3009 3.1190 3.7566 Frc consts -- 8.9576 3.6150 4.7739 IR Inten -- 0.8937 203.5064 23.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.21 0.00 -0.03 -0.03 0.00 -0.05 0.20 0.00 2 6 -0.19 0.25 0.00 0.05 -0.02 0.00 -0.05 -0.20 0.00 3 6 0.34 0.01 0.00 -0.01 0.05 0.00 0.17 -0.02 0.00 4 6 -0.21 -0.22 0.00 -0.03 0.08 0.00 -0.02 0.20 0.00 5 6 -0.17 0.20 0.00 0.02 -0.09 0.00 -0.07 -0.18 0.00 6 6 0.45 -0.04 0.00 0.00 -0.14 0.00 0.21 0.02 0.00 7 6 0.01 0.01 0.00 0.23 0.27 0.00 -0.05 -0.07 0.00 8 8 0.02 -0.04 0.00 -0.03 -0.10 0.00 0.01 0.01 0.00 9 1 -0.31 -0.06 0.00 -0.79 -0.16 0.00 0.06 0.01 0.00 10 8 -0.05 0.05 0.00 -0.08 0.00 0.00 -0.01 0.02 0.00 11 1 -0.10 0.06 0.00 -0.16 0.23 0.00 -0.32 0.22 0.00 12 1 0.11 0.30 0.00 -0.03 0.10 0.00 -0.37 -0.30 0.00 13 9 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 14 1 0.12 -0.31 0.00 -0.09 0.24 0.00 -0.34 0.25 0.00 15 1 -0.09 -0.09 0.00 0.03 0.07 0.00 -0.36 -0.25 0.00 31 32 33 A' A' A' Frequencies -- 1570.0617 1679.0953 1691.7017 Red. masses -- 3.1744 8.0001 6.5532 Frc consts -- 4.6105 13.2892 11.0497 IR Inten -- 49.1349 4.9269 129.0704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.00 0.21 0.06 0.00 0.14 0.33 0.00 2 6 0.11 -0.10 0.00 -0.26 0.16 0.00 0.03 -0.29 0.00 3 6 0.02 0.22 0.00 0.43 -0.06 0.00 0.08 0.21 0.00 4 6 -0.13 -0.10 0.00 -0.23 -0.01 0.00 -0.14 -0.31 0.00 5 6 0.11 -0.11 0.00 0.24 -0.20 0.00 -0.04 0.28 0.00 6 6 0.01 0.20 0.00 -0.38 0.04 0.00 -0.07 -0.21 0.00 7 6 -0.05 -0.05 0.00 -0.02 0.05 0.00 0.01 0.04 0.00 8 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 10 8 0.03 -0.01 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 11 1 -0.17 0.42 0.00 -0.04 0.36 0.00 0.24 -0.20 0.00 12 1 0.18 0.40 0.00 -0.11 0.23 0.00 0.24 0.27 0.00 13 9 0.00 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 14 1 -0.16 0.41 0.00 -0.02 -0.32 0.00 -0.26 0.19 0.00 15 1 0.20 0.42 0.00 0.03 -0.25 0.00 -0.27 -0.30 0.00 34 35 36 A' A' A' Frequencies -- 1859.1952 3212.5695 3214.9339 Red. masses -- 10.4295 1.0908 1.0912 Frc consts -- 21.2405 6.6328 6.6452 IR Inten -- 373.3627 0.0267 0.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 2 6 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.07 0.04 0.00 3 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 5 6 0.03 0.01 0.00 -0.07 -0.04 0.00 -0.03 -0.01 0.00 6 6 -0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.57 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.46 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.37 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.04 0.00 0.79 0.43 0.00 0.29 0.16 0.00 12 1 0.01 0.03 0.00 -0.22 0.14 0.00 -0.07 0.04 0.00 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.03 0.00 0.28 0.16 0.00 -0.77 -0.43 0.00 15 1 0.01 -0.05 0.00 -0.10 0.06 0.00 0.27 -0.17 0.00 37 38 39 A' A' A' Frequencies -- 3233.7817 3236.8142 3826.8965 Red. masses -- 1.0946 1.0951 1.0646 Frc consts -- 6.7444 6.7601 9.1857 IR Inten -- 1.2115 1.3613 128.5772 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.99 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.03 0.00 0.23 0.13 0.00 0.00 0.00 0.00 12 1 -0.17 0.11 0.00 0.78 -0.51 0.00 0.00 0.00 0.00 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.29 -0.17 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 15 1 -0.77 0.50 0.00 -0.17 0.11 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 9 and mass 18.99840 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 140.02736 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 462.386792309.792682772.17947 X 0.04364 0.99905 0.00000 Y 0.99905 -0.04364 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18732 0.03750 0.03124 Rotational constants (GHZ): 3.90310 0.78134 0.65102 Zero-point vibrational energy 285774.0 (Joules/Mol) 68.30162 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.33 161.29 281.20 438.88 505.93 (Kelvin) 585.98 623.99 738.47 740.93 866.73 870.94 929.65 1042.85 1074.49 1158.78 1243.20 1250.15 1296.03 1452.29 1480.91 1497.89 1607.74 1643.22 1693.70 1758.57 1869.41 1894.37 1947.15 2017.97 2113.03 2258.97 2415.84 2433.98 2674.96 4622.17 4625.57 4652.68 4657.05 5506.04 Zero-point correction= 0.108846 (Hartree/Particle) Thermal correction to Energy= 0.116656 Thermal correction to Enthalpy= 0.117601 Thermal correction to Gibbs Free Energy= 0.075684 Sum of electronic and zero-point Energies= -519.956111 Sum of electronic and thermal Energies= -519.948300 Sum of electronic and thermal Enthalpies= -519.947355 Sum of electronic and thermal Free Energies= -519.989272 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.203 29.708 88.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.722 Rotational 0.889 2.981 29.472 Vibrational 71.426 23.746 18.027 Vibration 1 0.599 1.965 4.010 Vibration 2 0.607 1.939 3.232 Vibration 3 0.636 1.846 2.176 Vibration 4 0.696 1.664 1.389 Vibration 5 0.728 1.572 1.159 Vibration 6 0.772 1.454 0.936 Vibration 7 0.794 1.397 0.847 Vibration 8 0.868 1.221 0.626 Vibration 9 0.870 1.217 0.622 Vibration 10 0.961 1.027 0.446 Vibration 11 0.964 1.020 0.441 Q Log10(Q) Ln(Q) Total Bot 0.154120D-34 -34.812141 -80.157918 Total V=0 0.179156D+16 15.253232 35.121865 Vib (Bot) 0.384183D-48 -48.415462 -111.480722 Vib (Bot) 1 0.273710D+01 0.437291 1.006899 Vib (Bot) 2 0.182616D+01 0.261538 0.602215 Vib (Bot) 3 0.102198D+01 0.009443 0.021743 Vib (Bot) 4 0.621678D+00 -0.206435 -0.475333 Vib (Bot) 5 0.524123D+00 -0.280567 -0.646030 Vib (Bot) 6 0.435291D+00 -0.361221 -0.831742 Vib (Bot) 7 0.400591D+00 -0.397299 -0.914814 Vib (Bot) 8 0.316422D+00 -0.499733 -1.150677 Vib (Bot) 9 0.314883D+00 -0.501850 -1.155553 Vib (Bot) 10 0.247257D+00 -0.606852 -1.397328 Vib (Bot) 11 0.245317D+00 -0.610272 -1.405204 Vib (V=0) 0.446592D+02 1.649911 3.799061 Vib (V=0) 1 0.328240D+01 0.516191 1.188573 Vib (V=0) 2 0.239337D+01 0.379010 0.872703 Vib (V=0) 3 0.163774D+01 0.214244 0.493315 Vib (V=0) 4 0.129780D+01 0.113207 0.260670 Vib (V=0) 5 0.122436D+01 0.087911 0.202422 Vib (V=0) 6 0.116293D+01 0.065554 0.150944 Vib (V=0) 7 0.114068D+01 0.057165 0.131626 Vib (V=0) 8 0.109171D+01 0.038108 0.087747 Vib (V=0) 9 0.109089D+01 0.037781 0.086994 Vib (V=0) 10 0.105780D+01 0.024402 0.056187 Vib (V=0) 11 0.105694D+01 0.024050 0.055376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.651290D+08 7.813775 17.991881 Rotational 0.615951D+06 5.789546 13.330923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004768 0.000000000 -0.000021894 2 6 0.000073372 0.000000000 -0.000075519 3 6 0.000001764 0.000000000 0.000005253 4 6 -0.000088589 0.000000000 -0.000055174 5 6 -0.000051038 0.000000000 -0.000024672 6 6 0.000060620 0.000000000 0.000037455 7 6 0.000184281 0.000000000 -0.000025474 8 8 -0.000000324 0.000000000 0.000163812 9 1 -0.000047493 0.000000000 0.000005720 10 8 -0.000135582 0.000000000 -0.000012506 11 1 0.000013380 0.000000000 0.000017768 12 1 0.000009476 0.000000000 0.000000431 13 9 -0.000009268 0.000000000 -0.000025913 14 1 -0.000018770 0.000000000 0.000000825 15 1 0.000003402 0.000000000 0.000009889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184281 RMS 0.000050526 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128763 RMS 0.000042434 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 --- 0.00524 0.01692 0.01821 0.01864 0.01959 Eigenvalues --- 0.02128 0.02363 0.02545 0.02926 0.03068 Eigenvalues --- 0.03642 0.07131 0.10377 0.10720 0.11385 Eigenvalues --- 0.12159 0.15359 0.17163 0.18921 0.19717 Eigenvalues --- 0.20537 0.22266 0.24449 0.26861 0.30298 Eigenvalues --- 0.36049 0.36481 0.36684 0.36919 0.38006 Eigenvalues --- 0.41001 0.43421 0.43794 0.47228 0.49216 Eigenvalues --- 0.50223 0.53223 0.54681 0.91843 Angle between quadratic step and forces= 25.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.53D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61277 -0.00008 0.00000 -0.00014 -0.00014 2.61262 R2 2.62969 -0.00006 0.00000 -0.00009 -0.00009 2.62959 R3 2.04292 -0.00001 0.00000 -0.00004 -0.00004 2.04288 R4 2.61423 -0.00004 0.00000 -0.00006 -0.00006 2.61417 R5 2.04131 0.00002 0.00000 0.00005 0.00005 2.04136 R6 2.61196 -0.00005 0.00000 -0.00011 -0.00011 2.61185 R7 2.52697 -0.00003 0.00000 -0.00007 -0.00007 2.52691 R8 2.61630 -0.00007 0.00000 -0.00011 -0.00011 2.61620 R9 2.04145 0.00001 0.00000 0.00003 0.00003 2.04148 R10 2.62992 -0.00010 0.00000 -0.00021 -0.00021 2.62971 R11 2.04120 0.00000 0.00000 0.00000 0.00000 2.04120 R12 2.80276 -0.00013 0.00000 -0.00027 -0.00027 2.80249 R13 2.54531 -0.00013 0.00000 -0.00030 -0.00030 2.54500 R14 2.27006 0.00013 0.00000 0.00017 0.00017 2.27023 R15 1.82559 0.00000 0.00000 0.00005 0.00005 1.82563 A1 2.09941 -0.00003 0.00000 -0.00012 -0.00012 2.09929 A2 2.11207 0.00000 0.00000 -0.00002 -0.00002 2.11205 A3 2.07170 0.00003 0.00000 0.00014 0.00014 2.07184 A4 2.06476 0.00001 0.00000 0.00009 0.00009 2.06485 A5 2.13231 -0.00001 0.00000 -0.00005 -0.00005 2.13226 A6 2.08612 0.00000 0.00000 -0.00004 -0.00004 2.08608 A7 2.14146 -0.00002 0.00000 -0.00010 -0.00010 2.14136 A8 2.07058 0.00001 0.00000 0.00004 0.00004 2.07062 A9 2.07114 0.00001 0.00000 0.00007 0.00007 2.07121 A10 2.06665 0.00001 0.00000 0.00010 0.00010 2.06675 A11 2.08633 0.00000 0.00000 0.00005 0.00005 2.08638 A12 2.13020 -0.00002 0.00000 -0.00014 -0.00014 2.13006 A13 2.09638 -0.00003 0.00000 -0.00011 -0.00011 2.09627 A14 2.09929 0.00000 0.00000 -0.00011 -0.00011 2.09918 A15 2.08751 0.00003 0.00000 0.00022 0.00022 2.08773 A16 2.09770 0.00005 0.00000 0.00015 0.00015 2.09785 A17 2.05748 -0.00004 0.00000 -0.00014 -0.00014 2.05734 A18 2.12800 -0.00001 0.00000 -0.00001 -0.00001 2.12799 A19 1.97246 -0.00009 0.00000 -0.00015 -0.00015 1.97232 A20 2.17752 -0.00003 0.00000 -0.00014 -0.00014 2.17738 A21 2.13321 0.00012 0.00000 0.00028 0.00028 2.13349 A22 1.86098 -0.00010 0.00000 -0.00045 -0.00045 1.86053 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.435533D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3826 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3916 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0802 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3822 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3372 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3845 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3917 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0802 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4832 -DE/DX = -0.0001 ! ! R13 R(7,8) 1.3469 -DE/DX = -0.0001 ! ! R14 R(7,10) 1.2013 -DE/DX = 0.0001 ! ! R15 R(8,9) 0.9661 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2874 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.0128 -DE/DX = 0.0 ! ! A3 A(6,1,15) 118.6997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3021 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.1723 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.5256 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.6967 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.6356 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.4104 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.5379 -DE/DX = 0.0 ! ! A12 A(5,4,12) 122.0517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1139 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.2805 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.6056 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1894 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.885 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.9256 -DE/DX = 0.0 ! ! A19 A(6,7,8) 113.0138 -DE/DX = -0.0001 ! ! A20 A(6,7,10) 124.7624 -DE/DX = 0.0 ! ! A21 A(8,7,10) 122.2238 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 106.6263 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 2 hours 0 minutes 56.6 seconds. File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 11:02:37 2016.