Entering Link 1 = C:\G09W\l1.exe PID= 5664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3210\3rd year labs\Computational Labs\Mini Project\OPT_2 .chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.23541 -0.75614 0.31631 C -0.57927 0.59687 -0.34365 C 0.72027 1.36406 -0.24242 C 1.74711 0.55301 0.02558 C 1.30433 -0.89472 0.17752 H 0.77181 2.42876 -0.41908 H 2.7826 0.85486 0.11066 H 1.76618 -1.40612 1.02639 H 1.50705 -1.47294 -0.73269 H -0.52016 -0.66767 1.36995 F -0.92372 -1.83618 -0.28032 F -1.65149 1.24316 0.32819 H -0.87276 0.42174 -1.38604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 estimate D2E/DX2 ! ! R2 R(1,5) 1.5522 estimate D2E/DX2 ! ! R3 R(1,10) 1.095 estimate D2E/DX2 ! ! R4 R(1,11) 1.4129 estimate D2E/DX2 ! ! R5 R(2,3) 1.5125 estimate D2E/DX2 ! ! R6 R(2,12) 1.4208 estimate D2E/DX2 ! ! R7 R(2,13) 1.097 estimate D2E/DX2 ! ! R8 R(3,4) 1.3357 estimate D2E/DX2 ! ! R9 R(3,6) 1.0805 estimate D2E/DX2 ! ! R10 R(4,5) 1.5215 estimate D2E/DX2 ! ! R11 R(4,7) 1.0819 estimate D2E/DX2 ! ! R12 R(5,8) 1.0933 estimate D2E/DX2 ! ! R13 R(5,9) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.1244 estimate D2E/DX2 ! ! A2 A(2,1,10) 106.4116 estimate D2E/DX2 ! ! A3 A(2,1,11) 112.3855 estimate D2E/DX2 ! ! A4 A(5,1,10) 110.5613 estimate D2E/DX2 ! ! A5 A(5,1,11) 112.1639 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.9621 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.9739 estimate D2E/DX2 ! ! A8 A(1,2,12) 111.3782 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.0147 estimate D2E/DX2 ! ! A10 A(3,2,12) 112.7077 estimate D2E/DX2 ! ! A11 A(3,2,13) 111.9904 estimate D2E/DX2 ! ! A12 A(12,2,13) 108.665 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.4674 estimate D2E/DX2 ! ! A14 A(2,3,6) 121.9963 estimate D2E/DX2 ! ! A15 A(4,3,6) 126.4755 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.9673 estimate D2E/DX2 ! ! A17 A(3,4,7) 125.6023 estimate D2E/DX2 ! ! A18 A(5,4,7) 122.4195 estimate D2E/DX2 ! ! A19 A(1,5,4) 102.2779 estimate D2E/DX2 ! ! A20 A(1,5,8) 113.0399 estimate D2E/DX2 ! ! A21 A(1,5,9) 107.7281 estimate D2E/DX2 ! ! A22 A(4,5,8) 113.5562 estimate D2E/DX2 ! ! A23 A(4,5,9) 111.3961 estimate D2E/DX2 ! ! A24 A(8,5,9) 108.6345 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -23.9647 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -145.0022 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 95.1024 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 93.3495 estimate D2E/DX2 ! ! D5 D(10,1,2,12) -27.688 estimate D2E/DX2 ! ! D6 D(10,1,2,13) -147.5834 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -146.2383 estimate D2E/DX2 ! ! D8 D(11,1,2,12) 92.7241 estimate D2E/DX2 ! ! D9 D(11,1,2,13) -27.1713 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 23.1893 estimate D2E/DX2 ! ! D11 D(2,1,5,8) 145.6699 estimate D2E/DX2 ! ! D12 D(2,1,5,9) -94.2972 estimate D2E/DX2 ! ! D13 D(10,1,5,4) -91.2651 estimate D2E/DX2 ! ! D14 D(10,1,5,8) 31.2155 estimate D2E/DX2 ! ! D15 D(10,1,5,9) 151.2485 estimate D2E/DX2 ! ! D16 D(11,1,5,4) 145.6063 estimate D2E/DX2 ! ! D17 D(11,1,5,8) -91.9131 estimate D2E/DX2 ! ! D18 D(11,1,5,9) 28.1198 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 16.1309 estimate D2E/DX2 ! ! D20 D(1,2,3,6) -166.5328 estimate D2E/DX2 ! ! D21 D(12,2,3,4) 136.2576 estimate D2E/DX2 ! ! D22 D(12,2,3,6) -46.4062 estimate D2E/DX2 ! ! D23 D(13,2,3,4) -100.845 estimate D2E/DX2 ! ! D24 D(13,2,3,6) 76.4912 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -1.156 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 177.6623 estimate D2E/DX2 ! ! D27 D(6,3,4,5) -178.3464 estimate D2E/DX2 ! ! D28 D(6,3,4,7) 0.4718 estimate D2E/DX2 ! ! D29 D(3,4,5,1) -14.2138 estimate D2E/DX2 ! ! D30 D(3,4,5,8) -136.3427 estimate D2E/DX2 ! ! D31 D(3,4,5,9) 100.6187 estimate D2E/DX2 ! ! D32 D(7,4,5,1) 166.9245 estimate D2E/DX2 ! ! D33 D(7,4,5,8) 44.7956 estimate D2E/DX2 ! ! D34 D(7,4,5,9) -78.243 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235408 -0.756139 0.316308 2 6 0 -0.579269 0.596874 -0.343649 3 6 0 0.720268 1.364057 -0.242418 4 6 0 1.747111 0.553013 0.025577 5 6 0 1.304330 -0.894721 0.177519 6 1 0 0.771810 2.428764 -0.419079 7 1 0 2.782597 0.854855 0.110662 8 1 0 1.766181 -1.406115 1.026389 9 1 0 1.507051 -1.472940 -0.732692 10 1 0 -0.520161 -0.667665 1.369948 11 9 0 -0.923720 -1.836177 -0.280320 12 9 0 -1.651492 1.243161 0.328185 13 1 0 -0.872760 0.421743 -1.386040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544159 0.000000 3 C 2.391803 1.512486 0.000000 4 C 2.393488 2.355907 1.335672 0.000000 5 C 1.552179 2.458540 2.370560 1.521537 0.000000 6 H 3.420364 2.277482 1.080494 2.160410 3.418342 7 H 3.427236 3.402219 2.153405 1.081933 2.291454 8 H 2.221045 3.374923 3.221437 2.200039 1.093348 9 H 2.156471 2.964492 2.984619 2.176485 1.097232 10 H 1.095020 2.130485 2.875114 2.904808 2.191394 11 F 1.412877 2.458128 3.598004 3.596546 2.461740 12 F 2.450028 1.420813 2.442427 3.481146 3.651044 13 H 2.166013 1.096990 2.175676 2.978862 2.986221 6 7 8 9 10 6 H 0.000000 7 H 2.607888 0.000000 8 H 4.217161 2.642658 0.000000 9 H 3.982741 2.785120 1.779320 0.000000 10 H 3.802326 3.848646 2.427077 3.029711 0.000000 11 F 4.591710 4.596880 3.021260 2.499046 2.061957 12 F 2.799366 4.456371 4.380256 4.298728 2.452842 13 H 2.769072 3.973580 4.015581 3.111300 2.984394 11 12 13 11 F 0.000000 12 F 3.222150 0.000000 13 H 2.514640 2.054195 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235414 0.756137 0.316308 2 6 0 0.579264 -0.596879 -0.343649 3 6 0 -0.720280 -1.364051 -0.242418 4 6 0 -1.747116 -0.552998 0.025577 5 6 0 -1.304322 0.894732 0.177519 6 1 0 -0.771831 -2.428757 -0.419079 7 1 0 -2.782604 -0.854831 0.110662 8 1 0 -1.766169 1.406130 1.026389 9 1 0 -1.507038 1.472953 -0.732692 10 1 0 0.520167 0.667661 1.369948 11 9 0 0.923736 1.836169 -0.280320 12 9 0 1.651481 -1.243175 0.328185 13 1 0 0.872756 -0.421750 -1.386040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999990 3.0723749 1.6733953 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5101439651 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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(RB3LYP) = -393.796022454 A.U. after 14 cycles Convg = 0.2824D-08 -V/T = 2.0083 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67625 -24.67105 -10.27164 -10.27060 -10.20935 Alpha occ. eigenvalues -- -10.20609 -10.20107 -1.17658 -1.16713 -0.85930 Alpha occ. eigenvalues -- -0.72297 -0.71548 -0.59794 -0.56208 -0.52308 Alpha occ. eigenvalues -- -0.51811 -0.46059 -0.45012 -0.43788 -0.42863 Alpha occ. eigenvalues -- -0.41360 -0.39042 -0.37532 -0.33667 -0.33406 Alpha occ. eigenvalues -- -0.31173 -0.26851 Alpha virt. eigenvalues -- -0.00353 0.08588 0.09325 0.13473 0.13697 Alpha virt. eigenvalues -- 0.14889 0.15746 0.15954 0.17879 0.21998 Alpha virt. eigenvalues -- 0.24001 0.26091 0.32494 0.38717 0.50950 Alpha virt. eigenvalues -- 0.52712 0.53819 0.55482 0.56686 0.58922 Alpha virt. eigenvalues -- 0.59758 0.60726 0.64345 0.67045 0.68768 Alpha virt. eigenvalues -- 0.73346 0.75445 0.78852 0.80519 0.82025 Alpha virt. eigenvalues -- 0.84886 0.85002 0.86441 0.89603 0.93268 Alpha virt. eigenvalues -- 1.04258 1.06590 1.09648 1.16348 1.20958 Alpha virt. eigenvalues -- 1.26879 1.32215 1.33084 1.36800 1.37539 Alpha virt. eigenvalues -- 1.39591 1.44213 1.47005 1.50905 1.59305 Alpha virt. eigenvalues -- 1.63948 1.70375 1.72933 1.75011 1.76607 Alpha virt. eigenvalues -- 1.78992 1.81132 1.83212 1.86615 1.89400 Alpha virt. eigenvalues -- 1.89837 1.92385 1.95662 1.96971 1.98889 Alpha virt. eigenvalues -- 2.01513 2.05530 2.06178 2.12329 2.13536 Alpha virt. eigenvalues -- 2.17097 2.22169 2.25331 2.29741 2.33543 Alpha virt. eigenvalues -- 2.36757 2.39372 2.41391 2.42842 2.44698 Alpha virt. eigenvalues -- 2.52229 2.57461 2.57990 2.63125 2.65257 Alpha virt. eigenvalues -- 2.67625 2.70258 2.75296 2.77621 2.82453 Alpha virt. eigenvalues -- 2.89826 2.93338 3.05818 3.06330 3.12605 Alpha virt. eigenvalues -- 3.22746 3.25506 3.33367 3.41567 3.44762 Alpha virt. eigenvalues -- 3.63697 4.16378 4.21033 4.30939 4.36650 Alpha virt. eigenvalues -- 4.67152 4.72222 4.74561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.795683 0.325318 -0.058977 -0.033332 0.283854 0.004159 2 C 0.325318 4.821521 0.278828 -0.016486 -0.090101 -0.036661 3 C -0.058977 0.278828 5.055216 0.590540 -0.026586 0.373903 4 C -0.033332 -0.016486 0.590540 4.935707 0.312092 -0.039913 5 C 0.283854 -0.090101 -0.026586 0.312092 5.155747 0.006096 6 H 0.004159 -0.036661 0.373903 -0.039913 0.006096 0.593300 7 H 0.003590 0.005201 -0.033811 0.369898 -0.040235 -0.003829 8 H -0.022150 0.005777 0.000888 -0.031870 0.372675 -0.000133 9 H -0.027774 -0.004205 -0.003761 -0.025278 0.357983 -0.000242 10 H 0.354749 -0.053477 0.002301 0.005106 -0.047384 -0.000383 11 F 0.246328 -0.024924 0.002641 0.001450 -0.030716 -0.000021 12 F -0.025747 0.239519 -0.027582 0.001688 0.002892 -0.000580 13 H -0.054258 0.356385 -0.052854 0.001601 0.002853 -0.001394 7 8 9 10 11 12 1 C 0.003590 -0.022150 -0.027774 0.354749 0.246328 -0.025747 2 C 0.005201 0.005777 -0.004205 -0.053477 -0.024924 0.239519 3 C -0.033811 0.000888 -0.003761 0.002301 0.002641 -0.027582 4 C 0.369898 -0.031870 -0.025278 0.005106 0.001450 0.001688 5 C -0.040235 0.372675 0.357983 -0.047384 -0.030716 0.002892 6 H -0.003829 -0.000133 -0.000242 -0.000383 -0.000021 -0.000580 7 H 0.600045 -0.000826 0.000215 -0.000373 -0.000021 -0.000028 8 H -0.000826 0.598691 -0.035110 -0.008307 0.001085 -0.000020 9 H 0.000215 -0.035110 0.591901 0.005750 0.003000 -0.000046 10 H -0.000373 -0.008307 0.005750 0.643684 -0.028576 0.002558 11 F -0.000021 0.001085 0.003000 -0.028576 9.157146 0.000235 12 F -0.000028 -0.000020 -0.000046 0.002558 0.000235 9.170588 13 H -0.000360 -0.000364 0.002437 0.007446 0.002517 -0.031730 13 1 C -0.054258 2 C 0.356385 3 C -0.052854 4 C 0.001601 5 C 0.002853 6 H -0.001394 7 H -0.000360 8 H -0.000364 9 H 0.002437 10 H 0.007446 11 F 0.002517 12 F -0.031730 13 H 0.654497 Mulliken atomic charges: 1 1 C 0.208556 2 C 0.193306 3 C -0.100746 4 C -0.071204 5 C -0.259169 6 H 0.105696 7 H 0.100532 8 H 0.119665 9 H 0.135129 10 H 0.116905 11 F -0.330145 12 F -0.331748 13 H 0.113223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325461 2 C 0.306529 3 C 0.004949 4 C 0.029328 5 C -0.004375 11 F -0.330145 12 F -0.331748 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 693.2999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5654 Y= -0.3874 Z= -0.1308 Tot= 2.5978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2541 YY= -41.5757 ZZ= -38.4688 XY= 0.0974 XZ= -0.8426 YZ= 2.0979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1545 YY= -1.4762 ZZ= 1.6307 XY= 0.0974 XZ= -0.8426 YZ= 2.0979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3669 YYY= -3.6873 ZZZ= 0.8292 XYY= -1.1393 XXY= 3.1172 XXZ= 0.3088 XZZ= 8.4628 YZZ= 3.7821 YYZ= -0.6431 XYZ= 1.3350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.2310 YYYY= -341.0309 ZZZZ= -71.6136 XXXY= 6.0336 XXXZ= -2.1009 YYYX= -2.9117 YYYZ= -1.4988 ZZZX= 0.8826 ZZZY= -6.2111 XXYY= -123.3722 XXZZ= -75.1176 YYZZ= -69.3694 XXYZ= -0.8302 YYXZ= 1.2750 ZZXY= -4.0591 N-N= 3.045101439651D+02 E-N=-1.534831899298D+03 KE= 3.905431783636D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525918 -0.000786410 -0.006713772 2 6 -0.001619968 -0.000054720 0.007158282 3 6 -0.005283500 -0.003452564 0.001141127 4 6 -0.005388576 -0.006949876 0.001060633 5 6 -0.006259589 0.005738935 -0.001930447 6 1 0.000129059 0.002675699 -0.000600238 7 1 0.002083883 0.001080430 -0.000155532 8 1 0.000591600 -0.001384840 -0.000580227 9 1 0.002026235 -0.001117461 0.000948216 10 1 -0.002810387 -0.004931858 -0.000129845 11 9 0.008434363 0.014041027 0.009258795 12 9 0.013277857 -0.008044881 -0.009695976 13 1 -0.004655059 0.003186517 0.000238983 ------------------------------------------------------------------- Cartesian Forces: Max 0.014041027 RMS 0.005238853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018756057 RMS 0.003563016 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00371 0.00953 0.01198 0.01788 0.03629 Eigenvalues --- 0.04247 0.05384 0.05534 0.06261 0.06405 Eigenvalues --- 0.07200 0.07724 0.08323 0.09093 0.12209 Eigenvalues --- 0.14873 0.15978 0.15996 0.21639 0.22670 Eigenvalues --- 0.26712 0.27292 0.29177 0.30575 0.33990 Eigenvalues --- 0.34017 0.34239 0.34429 0.35762 0.35935 Eigenvalues --- 0.42338 0.43551 0.55133 RFO step: Lambda=-3.20867782D-03 EMin= 3.71400006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01642774 RMS(Int)= 0.00031818 Iteration 2 RMS(Cart)= 0.00028484 RMS(Int)= 0.00013283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91804 -0.00514 0.00000 -0.01967 -0.01958 2.89846 R2 2.93319 -0.00534 0.00000 -0.02068 -0.02066 2.91253 R3 2.06929 0.00021 0.00000 0.00062 0.00062 2.06990 R4 2.66995 -0.01876 0.00000 -0.04275 -0.04275 2.62720 R5 2.85818 -0.00620 0.00000 -0.01944 -0.01943 2.83876 R6 2.68495 -0.01826 0.00000 -0.04281 -0.04281 2.64214 R7 2.07301 0.00051 0.00000 0.00148 0.00148 2.07449 R8 2.52405 -0.00050 0.00000 0.00010 0.00003 2.52408 R9 2.04184 0.00274 0.00000 0.00756 0.00756 2.04940 R10 2.87529 -0.00559 0.00000 -0.01726 -0.01732 2.85797 R11 2.04456 0.00228 0.00000 0.00633 0.00633 2.05089 R12 2.06613 0.00045 0.00000 0.00129 0.00129 2.06742 R13 2.07347 0.00018 0.00000 0.00052 0.00052 2.07398 A1 1.83477 0.00117 0.00000 0.00581 0.00576 1.84053 A2 1.85723 0.00175 0.00000 0.03067 0.03031 1.88754 A3 1.96150 -0.00090 0.00000 -0.00640 -0.00642 1.95508 A4 1.92966 0.00067 0.00000 0.01748 0.01692 1.94658 A5 1.95763 -0.00045 0.00000 -0.00607 -0.00606 1.95157 A6 1.91920 -0.00196 0.00000 -0.03704 -0.03682 1.88238 A7 1.79723 -0.00010 0.00000 -0.00004 -0.00009 1.79714 A8 1.94392 -0.00005 0.00000 -0.00496 -0.00501 1.93891 A9 1.90266 0.00240 0.00000 0.03263 0.03234 1.93500 A10 1.96712 -0.00060 0.00000 -0.00894 -0.00896 1.95816 A11 1.95460 0.00095 0.00000 0.01906 0.01855 1.97315 A12 1.89656 -0.00231 0.00000 -0.03363 -0.03343 1.86314 A13 1.94547 -0.00120 0.00000 -0.00614 -0.00612 1.93936 A14 2.12924 0.00055 0.00000 0.00292 0.00291 2.13215 A15 2.20741 0.00065 0.00000 0.00333 0.00332 2.21073 A16 1.95420 0.00067 0.00000 0.00309 0.00305 1.95724 A17 2.19217 -0.00085 0.00000 -0.00479 -0.00477 2.18740 A18 2.13662 0.00018 0.00000 0.00156 0.00157 2.13819 A19 1.78509 -0.00124 0.00000 -0.00602 -0.00600 1.77908 A20 1.97292 0.00023 0.00000 0.00166 0.00165 1.97457 A21 1.88021 0.00175 0.00000 0.01652 0.01653 1.89674 A22 1.98193 0.00068 0.00000 0.00467 0.00464 1.98657 A23 1.94423 0.00018 0.00000 0.00166 0.00169 1.94592 A24 1.89603 -0.00144 0.00000 -0.01655 -0.01655 1.87948 D1 -0.41826 -0.00172 0.00000 -0.00706 -0.00721 -0.42547 D2 -2.53077 -0.00092 0.00000 0.00608 0.00594 -2.52483 D3 1.65985 0.00041 0.00000 0.02972 0.02979 1.68964 D4 1.62926 0.00039 0.00000 0.02957 0.02967 1.65893 D5 -0.48325 0.00119 0.00000 0.04271 0.04283 -0.44042 D6 -2.57582 0.00252 0.00000 0.06634 0.06668 -2.50914 D7 -2.55234 -0.00141 0.00000 0.00027 0.00016 -2.55218 D8 1.61834 -0.00061 0.00000 0.01341 0.01331 1.63165 D9 -0.47423 0.00072 0.00000 0.03705 0.03716 -0.43707 D10 0.40473 0.00127 0.00000 0.00746 0.00759 0.41232 D11 2.54242 0.00141 0.00000 0.01012 0.01021 2.55263 D12 -1.64580 0.00094 0.00000 0.00164 0.00173 -1.64406 D13 -1.59288 -0.00171 0.00000 -0.03957 -0.03963 -1.63250 D14 0.54481 -0.00156 0.00000 -0.03692 -0.03701 0.50780 D15 2.63978 -0.00204 0.00000 -0.04539 -0.04549 2.59430 D16 2.54131 0.00066 0.00000 -0.00008 -0.00001 2.54130 D17 -1.60419 0.00081 0.00000 0.00257 0.00260 -1.60158 D18 0.49078 0.00033 0.00000 -0.00590 -0.00587 0.48491 D19 0.28154 0.00087 0.00000 0.00021 0.00033 0.28186 D20 -2.90655 0.00093 0.00000 0.00278 0.00285 -2.90369 D21 2.37814 0.00044 0.00000 -0.01030 -0.01020 2.36794 D22 -0.80994 0.00050 0.00000 -0.00773 -0.00768 -0.81762 D23 -1.76008 -0.00234 0.00000 -0.04692 -0.04699 -1.80707 D24 1.33502 -0.00227 0.00000 -0.04435 -0.04446 1.29056 D25 -0.02018 -0.00021 0.00000 0.00411 0.00406 -0.01611 D26 3.10079 -0.00017 0.00000 -0.00312 -0.00315 3.09765 D27 -3.11273 -0.00027 0.00000 0.00143 0.00143 -3.11131 D28 0.00823 -0.00023 0.00000 -0.00580 -0.00578 0.00245 D29 -0.24808 -0.00051 0.00000 -0.00636 -0.00640 -0.25447 D30 -2.37963 -0.00034 0.00000 -0.00693 -0.00694 -2.38656 D31 1.75613 0.00092 0.00000 0.01019 0.01019 1.76631 D32 2.91338 -0.00052 0.00000 0.00069 0.00066 2.91405 D33 0.78183 -0.00036 0.00000 0.00012 0.00013 0.78196 D34 -1.36560 0.00090 0.00000 0.01724 0.01725 -1.34835 Item Value Threshold Converged? Maximum Force 0.018756 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.058402 0.001800 NO RMS Displacement 0.016431 0.001200 NO Predicted change in Energy=-1.663057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227954 -0.745978 0.317122 2 6 0 -0.572200 0.592788 -0.347515 3 6 0 0.715630 1.359704 -0.247747 4 6 0 1.739396 0.547290 0.027839 5 6 0 1.300172 -0.891935 0.179420 6 1 0 0.766930 2.427845 -0.428219 7 1 0 2.777576 0.852212 0.111756 8 1 0 1.760846 -1.407563 1.027246 9 1 0 1.517419 -1.475938 -0.724051 10 1 0 -0.533767 -0.693959 1.367625 11 9 0 -0.903624 -1.808989 -0.271335 12 9 0 -1.620587 1.231738 0.321420 13 1 0 -0.903298 0.441495 -1.383173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533800 0.000000 3 C 2.375568 1.502205 0.000000 4 C 2.372065 2.342314 1.335688 0.000000 5 C 1.541245 2.447006 2.365173 1.512370 0.000000 6 H 3.408589 2.273151 1.084494 2.165680 3.416799 7 H 3.410219 3.391051 2.153697 1.085282 2.286777 8 H 2.212983 3.366671 3.221156 2.195614 1.094029 9 H 2.159447 2.964442 2.985063 2.169807 1.097505 10 H 1.095346 2.144504 2.896196 2.915989 2.194165 11 F 1.390254 2.425733 3.558533 3.553465 2.429174 12 F 2.418844 1.398158 2.407953 3.441532 3.613999 13 H 2.181097 1.097772 2.180190 2.997662 3.012477 6 7 8 9 10 6 H 0.000000 7 H 2.610917 0.000000 8 H 4.220972 2.641674 0.000000 9 H 3.986261 2.776122 1.769455 0.000000 10 H 3.829168 3.864304 2.427002 3.032155 0.000000 11 F 4.556987 4.558507 2.991129 2.485423 2.016500 12 F 2.773601 4.419483 4.347204 4.274530 2.446228 13 H 2.765354 3.994037 4.040643 3.157667 2.998783 11 12 13 11 F 0.000000 12 F 3.179846 0.000000 13 H 2.510153 2.011125 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151524 0.771393 0.312701 2 6 0 0.641370 -0.525946 -0.342665 3 6 0 -0.555297 -1.428205 -0.240019 4 6 0 -1.662251 -0.730674 0.028616 5 6 0 -1.383079 0.748816 0.171563 6 1 0 -0.489296 -2.496675 -0.413633 7 1 0 -2.661144 -1.146559 0.112819 8 1 0 -1.899248 1.216393 1.015270 9 1 0 -1.660659 1.299934 -0.736035 10 1 0 0.458740 0.759660 1.364017 11 9 0 0.708513 1.898087 -0.281544 12 9 0 1.751667 -1.042435 0.332113 13 1 0 0.956390 -0.345922 -1.378743 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1629149 3.1282902 1.7075217 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.0261841545 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -393.797544307 A.U. after 12 cycles Convg = 0.3126D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431715 -0.003197165 -0.003111812 2 6 -0.001483763 0.001883860 0.002851082 3 6 0.000082780 0.000310511 -0.000645172 4 6 0.001270465 -0.001088005 0.000193407 5 6 -0.001307437 0.002823458 0.000613937 6 1 0.000317541 -0.000126775 -0.000130014 7 1 0.000081552 0.000449456 0.000057227 8 1 0.000587291 -0.000512084 -0.000032804 9 1 0.000357403 -0.000635405 0.000278961 10 1 0.000213112 0.000847735 0.000295610 11 9 -0.000108838 -0.000011343 0.000279261 12 9 0.000220240 -0.000055283 -0.000220305 13 1 0.000201369 -0.000688960 -0.000429379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197165 RMS 0.001140042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000880615 RMS 0.000374112 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-03 DEPred=-1.66D-03 R= 9.15D-01 SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2866D-01 Trust test= 9.15D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00951 0.01195 0.01785 0.03638 Eigenvalues --- 0.04254 0.05297 0.05698 0.06361 0.06453 Eigenvalues --- 0.07443 0.07708 0.08585 0.09211 0.12228 Eigenvalues --- 0.14840 0.15963 0.15984 0.21721 0.22582 Eigenvalues --- 0.26635 0.27376 0.29017 0.30819 0.33980 Eigenvalues --- 0.34000 0.34232 0.34407 0.35712 0.35941 Eigenvalues --- 0.41000 0.43207 0.55116 RFO step: Lambda=-1.52828614D-04 EMin= 3.69627079D-03 Quartic linear search produced a step of -0.04955. Iteration 1 RMS(Cart)= 0.01582464 RMS(Int)= 0.00012530 Iteration 2 RMS(Cart)= 0.00014883 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89846 0.00044 0.00097 0.00044 0.00137 2.89983 R2 2.91253 0.00019 0.00102 -0.00106 -0.00005 2.91248 R3 2.06990 0.00026 -0.00003 0.00079 0.00076 2.07066 R4 2.62720 -0.00006 0.00212 -0.00396 -0.00184 2.62535 R5 2.83876 0.00086 0.00096 0.00126 0.00223 2.84098 R6 2.64214 -0.00030 0.00212 -0.00451 -0.00239 2.63975 R7 2.07449 0.00044 -0.00007 0.00136 0.00129 2.07578 R8 2.52408 0.00053 0.00000 0.00060 0.00064 2.52472 R9 2.04940 -0.00009 -0.00037 0.00045 0.00007 2.04947 R10 2.85797 -0.00032 0.00086 -0.00334 -0.00245 2.85551 R11 2.05089 0.00021 -0.00031 0.00112 0.00081 2.05169 R12 2.06742 0.00046 -0.00006 0.00139 0.00133 2.06874 R13 2.07398 0.00018 -0.00003 0.00054 0.00052 2.07450 A1 1.84053 -0.00023 -0.00029 0.00390 0.00336 1.84389 A2 1.88754 -0.00051 -0.00150 -0.00785 -0.00929 1.87825 A3 1.95508 0.00043 0.00032 0.00471 0.00508 1.96017 A4 1.94658 -0.00029 -0.00084 -0.00515 -0.00590 1.94068 A5 1.95157 0.00047 0.00030 0.00493 0.00525 1.95682 A6 1.88238 0.00010 0.00182 -0.00095 0.00085 1.88323 A7 1.79714 0.00002 0.00000 0.00469 0.00448 1.80162 A8 1.93891 0.00041 0.00025 0.00303 0.00334 1.94225 A9 1.93500 -0.00071 -0.00160 -0.00658 -0.00812 1.92688 A10 1.95816 0.00018 0.00044 0.00162 0.00209 1.96025 A11 1.97315 -0.00008 -0.00092 -0.00161 -0.00242 1.97073 A12 1.86314 0.00017 0.00166 -0.00110 0.00052 1.86366 A13 1.93936 0.00019 0.00030 0.00293 0.00311 1.94247 A14 2.13215 0.00021 -0.00014 0.00041 0.00031 2.13246 A15 2.21073 -0.00039 -0.00016 -0.00303 -0.00314 2.20759 A16 1.95724 -0.00042 -0.00015 -0.00039 -0.00063 1.95662 A17 2.18740 -0.00019 0.00024 -0.00247 -0.00219 2.18521 A18 2.13819 0.00062 -0.00008 0.00291 0.00287 2.14107 A19 1.77908 0.00082 0.00030 0.00730 0.00745 1.78653 A20 1.97457 0.00012 -0.00008 0.00243 0.00239 1.97696 A21 1.89674 -0.00021 -0.00082 0.00063 -0.00018 1.89656 A22 1.98657 -0.00033 -0.00023 -0.00048 -0.00067 1.98590 A23 1.94592 -0.00006 -0.00008 0.00028 0.00021 1.94613 A24 1.87948 -0.00030 0.00082 -0.00918 -0.00838 1.87110 D1 -0.42547 0.00088 0.00036 0.03637 0.03672 -0.38875 D2 -2.52483 0.00046 -0.00029 0.03024 0.02996 -2.49487 D3 1.68964 0.00045 -0.00148 0.03392 0.03242 1.72206 D4 1.65893 0.00017 -0.00147 0.02849 0.02699 1.68592 D5 -0.44042 -0.00025 -0.00212 0.02236 0.02023 -0.42019 D6 -2.50914 -0.00027 -0.00330 0.02604 0.02269 -2.48645 D7 -2.55218 0.00021 -0.00001 0.02509 0.02509 -2.52709 D8 1.63165 -0.00021 -0.00066 0.01897 0.01833 1.64998 D9 -0.43707 -0.00022 -0.00184 0.02265 0.02079 -0.41628 D10 0.41232 -0.00055 -0.00038 -0.03131 -0.03174 0.38058 D11 2.55263 -0.00035 -0.00051 -0.02591 -0.02645 2.52618 D12 -1.64406 -0.00080 -0.00009 -0.03550 -0.03560 -1.67966 D13 -1.63250 0.00035 0.00196 -0.02159 -0.01964 -1.65214 D14 0.50780 0.00055 0.00183 -0.01620 -0.01435 0.49346 D15 2.59430 0.00010 0.00225 -0.02578 -0.02350 2.57080 D16 2.54130 0.00009 0.00000 -0.02020 -0.02024 2.52106 D17 -1.60158 0.00029 -0.00013 -0.01481 -0.01495 -1.61653 D18 0.48491 -0.00016 0.00029 -0.02439 -0.02410 0.46081 D19 0.28186 -0.00061 -0.00002 -0.02737 -0.02744 0.25443 D20 -2.90369 -0.00052 -0.00014 -0.02019 -0.02035 -2.92404 D21 2.36794 -0.00003 0.00051 -0.02016 -0.01971 2.34823 D22 -0.81762 0.00007 0.00038 -0.01299 -0.01262 -0.83024 D23 -1.80707 0.00027 0.00233 -0.02157 -0.01924 -1.82631 D24 1.29056 0.00036 0.00220 -0.01440 -0.01216 1.27840 D25 -0.01611 0.00021 -0.00020 0.00736 0.00718 -0.00893 D26 3.09765 0.00026 0.00016 0.00941 0.00958 3.10723 D27 -3.11131 0.00009 -0.00007 -0.00032 -0.00039 -3.11170 D28 0.00245 0.00014 0.00029 0.00172 0.00201 0.00446 D29 -0.25447 0.00021 0.00032 0.01550 0.01585 -0.23863 D30 -2.38656 -0.00030 0.00034 0.00802 0.00839 -2.37817 D31 1.76631 0.00039 -0.00050 0.02028 0.01977 1.78609 D32 2.91405 0.00018 -0.00003 0.01362 0.01361 2.92765 D33 0.78196 -0.00033 -0.00001 0.00614 0.00615 0.78811 D34 -1.34835 0.00036 -0.00085 0.01840 0.01753 -1.33082 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.051641 0.001800 NO RMS Displacement 0.015814 0.001200 NO Predicted change in Energy=-8.264306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230518 -0.752112 0.304990 2 6 0 -0.576171 0.597416 -0.338489 3 6 0 0.717679 1.358666 -0.257199 4 6 0 1.741336 0.547137 0.022990 5 6 0 1.300149 -0.888681 0.187662 6 1 0 0.773229 2.425160 -0.446188 7 1 0 2.779613 0.854181 0.103435 8 1 0 1.756127 -1.395157 1.044403 9 1 0 1.532295 -1.485767 -0.703807 10 1 0 -0.545201 -0.709720 1.353722 11 9 0 -0.897904 -1.810552 -0.298662 12 9 0 -1.611419 1.236209 0.348187 13 1 0 -0.922678 0.451931 -1.370656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534525 0.000000 3 C 2.381286 1.503383 0.000000 4 C 2.378189 2.346069 1.336024 0.000000 5 C 1.541220 2.450693 2.363841 1.511071 0.000000 6 H 3.415675 2.274451 1.084532 2.164331 3.414813 7 H 3.417849 3.394483 2.153168 1.085710 2.287678 8 H 2.215174 3.364870 3.218087 2.194541 1.094732 9 H 2.159497 2.986425 2.992300 2.169016 1.097779 10 H 1.095747 2.138491 2.910010 2.928957 2.190215 11 F 1.389278 2.429693 3.557495 3.553554 2.432652 12 F 2.421193 1.396896 2.409603 3.438247 3.608068 13 H 2.176372 1.098453 2.180075 3.008037 3.027632 6 7 8 9 10 6 H 0.000000 7 H 2.606844 0.000000 8 H 4.216962 2.644327 0.000000 9 H 3.992230 2.771786 1.764808 0.000000 10 H 3.847780 3.881159 2.421077 3.025172 0.000000 11 F 4.555843 4.559233 3.003374 2.485054 2.016582 12 F 2.780500 4.414409 4.330031 4.289380 2.436096 13 H 2.761226 4.005210 4.052189 3.197851 2.985659 11 12 13 11 F 0.000000 12 F 3.195351 0.000000 13 H 2.503720 2.010939 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134139 0.780036 0.307339 2 6 0 0.661328 -0.507874 -0.339288 3 6 0 -0.515433 -1.439994 -0.258382 4 6 0 -1.640632 -0.777510 0.024464 5 6 0 -1.400907 0.705018 0.191729 6 1 0 -0.424009 -2.503623 -0.449552 7 1 0 -2.626716 -1.224589 0.105237 8 1 0 -1.921166 1.142302 1.049956 9 1 0 -1.714046 1.266236 -0.698269 10 1 0 0.452936 0.779286 1.355685 11 9 0 0.648881 1.921378 -0.294719 12 9 0 1.775425 -0.999552 0.345080 13 1 0 0.983279 -0.314108 -1.371472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1628471 3.1110009 1.7072882 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.8667482297 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -393.797631565 A.U. after 11 cycles Convg = 0.3072D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170494 -0.001004460 0.000541064 2 6 -0.000422399 0.000675097 -0.000660495 3 6 -0.000248944 0.000141289 0.000381778 4 6 0.000102156 -0.000433352 0.000113215 5 6 -0.000152137 0.000710365 -0.000338373 6 1 0.000093351 -0.000117848 -0.000131800 7 1 -0.000127713 0.000036398 -0.000138655 8 1 0.000095618 -0.000111633 0.000118381 9 1 0.000230933 -0.000313795 0.000019322 10 1 0.000005951 0.000167605 0.000261927 11 9 0.000296914 0.000362430 -0.000236038 12 9 0.000199522 0.000006582 0.000302108 13 1 0.000097241 -0.000118679 -0.000232433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004460 RMS 0.000333107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000603680 RMS 0.000137680 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.73D-05 DEPred=-8.26D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7695D-01 Trust test= 1.06D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00282 0.00967 0.01192 0.01777 0.03615 Eigenvalues --- 0.04378 0.05232 0.05703 0.06333 0.06740 Eigenvalues --- 0.07624 0.07767 0.08596 0.09258 0.12524 Eigenvalues --- 0.14949 0.15835 0.15987 0.21914 0.22767 Eigenvalues --- 0.26670 0.27398 0.29056 0.30991 0.33763 Eigenvalues --- 0.34010 0.34192 0.34381 0.35805 0.35945 Eigenvalues --- 0.40940 0.43198 0.55082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.17627111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13589 -0.13589 Iteration 1 RMS(Cart)= 0.00881467 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00004297 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89983 0.00060 0.00019 0.00277 0.00295 2.90278 R2 2.91248 0.00008 -0.00001 0.00040 0.00039 2.91287 R3 2.07066 0.00025 0.00010 0.00086 0.00096 2.07162 R4 2.62535 -0.00031 -0.00025 -0.00124 -0.00149 2.62387 R5 2.84098 -0.00012 0.00030 -0.00058 -0.00027 2.84072 R6 2.63975 0.00000 -0.00032 -0.00040 -0.00073 2.63902 R7 2.07578 0.00020 0.00017 0.00070 0.00088 2.07665 R8 2.52472 0.00013 0.00009 0.00004 0.00014 2.52485 R9 2.04947 -0.00009 0.00001 -0.00021 -0.00020 2.04927 R10 2.85551 -0.00028 -0.00033 -0.00157 -0.00190 2.85361 R11 2.05169 -0.00012 0.00011 -0.00033 -0.00022 2.05148 R12 2.06874 0.00018 0.00018 0.00063 0.00081 2.06955 R13 2.07450 0.00020 0.00007 0.00069 0.00076 2.07527 A1 1.84389 -0.00003 0.00046 0.00085 0.00124 1.84513 A2 1.87825 -0.00002 -0.00126 -0.00004 -0.00129 1.87696 A3 1.96017 -0.00011 0.00069 -0.00254 -0.00182 1.95834 A4 1.94068 0.00002 -0.00080 0.00052 -0.00026 1.94042 A5 1.95682 -0.00005 0.00071 -0.00187 -0.00114 1.95568 A6 1.88323 0.00018 0.00012 0.00303 0.00314 1.88638 A7 1.80162 -0.00017 0.00061 0.00011 0.00067 1.80229 A8 1.94225 -0.00006 0.00045 -0.00146 -0.00099 1.94126 A9 1.92688 0.00003 -0.00110 -0.00005 -0.00115 1.92574 A10 1.96025 -0.00003 0.00028 -0.00171 -0.00142 1.95883 A11 1.97073 0.00004 -0.00033 -0.00002 -0.00032 1.97040 A12 1.86366 0.00018 0.00007 0.00292 0.00298 1.86664 A13 1.94247 0.00005 0.00042 0.00082 0.00121 1.94368 A14 2.13246 0.00005 0.00004 0.00003 0.00008 2.13254 A15 2.20759 -0.00010 -0.00043 -0.00109 -0.00151 2.20608 A16 1.95662 0.00014 -0.00009 0.00096 0.00085 1.95746 A17 2.18521 -0.00017 -0.00030 -0.00120 -0.00149 2.18372 A18 2.14107 0.00002 0.00039 0.00024 0.00065 2.14171 A19 1.78653 -0.00002 0.00101 0.00152 0.00248 1.78901 A20 1.97696 -0.00001 0.00032 -0.00059 -0.00025 1.97671 A21 1.89656 0.00012 -0.00002 0.00158 0.00156 1.89812 A22 1.98590 0.00001 -0.00009 -0.00074 -0.00082 1.98508 A23 1.94613 0.00004 0.00003 0.00111 0.00114 1.94727 A24 1.87110 -0.00012 -0.00114 -0.00253 -0.00367 1.86742 D1 -0.38875 -0.00005 0.00499 0.00776 0.01274 -0.37601 D2 -2.49487 0.00011 0.00407 0.01046 0.01453 -2.48034 D3 1.72206 -0.00009 0.00440 0.00778 0.01218 1.73423 D4 1.68592 -0.00006 0.00367 0.00878 0.01244 1.69837 D5 -0.42019 0.00010 0.00275 0.01148 0.01423 -0.40597 D6 -2.48645 -0.00010 0.00308 0.00880 0.01188 -2.47458 D7 -2.52709 0.00009 0.00341 0.01100 0.01441 -2.51268 D8 1.64998 0.00025 0.00249 0.01370 0.01619 1.66618 D9 -0.41628 0.00005 0.00282 0.01102 0.01384 -0.40244 D10 0.38058 0.00004 -0.00431 -0.00982 -0.01414 0.36644 D11 2.52618 0.00004 -0.00359 -0.01005 -0.01365 2.51253 D12 -1.67966 -0.00005 -0.00484 -0.01253 -0.01736 -1.69703 D13 -1.65214 0.00007 -0.00267 -0.01052 -0.01319 -1.66533 D14 0.49346 0.00007 -0.00195 -0.01075 -0.01270 0.48076 D15 2.57080 -0.00001 -0.00319 -0.01323 -0.01641 2.55439 D16 2.52106 -0.00014 -0.00275 -0.01349 -0.01625 2.50481 D17 -1.61653 -0.00015 -0.00203 -0.01372 -0.01576 -1.63229 D18 0.46081 -0.00023 -0.00327 -0.01619 -0.01947 0.44135 D19 0.25443 0.00007 -0.00373 -0.00219 -0.00593 0.24850 D20 -2.92404 -0.00003 -0.00277 -0.00873 -0.01151 -2.93555 D21 2.34823 -0.00012 -0.00268 -0.00473 -0.00742 2.34081 D22 -0.83024 -0.00022 -0.00172 -0.01128 -0.01300 -0.84324 D23 -1.82631 0.00012 -0.00262 -0.00219 -0.00481 -1.83112 D24 1.27840 0.00002 -0.00165 -0.00873 -0.01038 1.26802 D25 -0.00893 -0.00007 0.00098 -0.00452 -0.00354 -0.01246 D26 3.10723 -0.00007 0.00130 -0.00462 -0.00330 3.10393 D27 -3.11170 0.00003 -0.00005 0.00234 0.00228 -3.10942 D28 0.00446 0.00002 0.00027 0.00224 0.00251 0.00697 D29 -0.23863 -0.00002 0.00215 0.00886 0.01102 -0.22761 D30 -2.37817 -0.00001 0.00114 0.00898 0.01013 -2.36805 D31 1.78609 0.00012 0.00269 0.01200 0.01469 1.80078 D32 2.92765 -0.00001 0.00185 0.00898 0.01083 2.93849 D33 0.78811 0.00001 0.00084 0.00910 0.00994 0.79805 D34 -1.33082 0.00013 0.00238 0.01212 0.01450 -1.31632 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.032935 0.001800 NO RMS Displacement 0.008811 0.001200 NO Predicted change in Energy=-1.279358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231676 -0.754503 0.301309 2 6 0 -0.578190 0.599904 -0.335144 3 6 0 0.717333 1.358511 -0.258527 4 6 0 1.741222 0.546402 0.019465 5 6 0 1.300132 -0.887431 0.192280 6 1 0 0.775434 2.423637 -0.453752 7 1 0 2.779839 0.853610 0.093046 8 1 0 1.753320 -1.387139 1.055002 9 1 0 1.539943 -1.492978 -0.691920 10 1 0 -0.552557 -0.719030 1.348950 11 9 0 -0.891675 -1.808604 -0.316090 12 9 0 -1.606195 1.238005 0.362191 13 1 0 -0.930392 0.458326 -1.366420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536087 0.000000 3 C 2.383037 1.503242 0.000000 4 C 2.379941 2.346974 1.336095 0.000000 5 C 1.541426 2.453250 2.363712 1.510067 0.000000 6 H 3.418328 2.274285 1.084427 2.163491 3.414065 7 H 3.420326 3.394713 2.152315 1.085595 2.287052 8 H 2.215511 3.364043 3.215155 2.193413 1.095160 9 H 2.161130 2.998988 2.999251 2.169251 1.098183 10 H 1.096254 2.139255 2.917667 2.937732 2.190594 11 F 1.388492 2.428898 3.552863 3.548351 2.431258 12 F 2.421384 1.396511 2.408027 3.435255 3.604592 13 H 2.177264 1.098918 2.180082 3.010973 3.035761 6 7 8 9 10 6 H 0.000000 7 H 2.604153 0.000000 8 H 4.213622 2.645763 0.000000 9 H 3.997633 2.767669 1.763085 0.000000 10 H 3.858711 3.892988 2.418645 3.023690 0.000000 11 F 4.550832 4.553547 3.008907 2.480652 2.018547 12 F 2.782740 4.411065 4.319457 4.297395 2.431837 13 H 2.757763 4.006508 4.058489 3.219486 2.983649 11 12 13 11 F 0.000000 12 F 3.201942 0.000000 13 H 2.498733 2.013133 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063943 0.791130 0.307838 2 6 0 0.708385 -0.444060 -0.339124 3 6 0 -0.379267 -1.479096 -0.265312 4 6 0 -1.560587 -0.924259 0.020680 5 6 0 -1.458111 0.571259 0.202957 6 1 0 -0.193204 -2.528015 -0.468123 7 1 0 -2.501270 -1.461127 0.094192 8 1 0 -2.010304 0.948518 1.070214 9 1 0 -1.833176 1.111795 -0.676335 10 1 0 0.388292 0.823024 1.354526 11 9 0 0.463385 1.972184 -0.303282 12 9 0 1.857543 -0.834969 0.351434 13 1 0 1.015132 -0.218977 -1.370078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1668019 3.1034234 1.7095223 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.8657591946 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -393.797656138 A.U. after 12 cycles Convg = 0.3137D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070460 0.000035533 0.000641380 2 6 0.000309273 0.000113726 -0.000530780 3 6 -0.000029281 0.000071811 -0.000102913 4 6 -0.000142665 -0.000067396 0.000198624 5 6 0.000217007 -0.000130980 -0.000393984 6 1 0.000015021 0.000003418 -0.000020870 7 1 -0.000017881 -0.000008935 -0.000028740 8 1 -0.000029806 0.000087582 0.000105467 9 1 -0.000055454 -0.000008686 0.000046325 10 1 -0.000078949 -0.000117123 -0.000104603 11 9 -0.000025016 -0.000083490 -0.000125963 12 9 -0.000193434 0.000027111 0.000168021 13 1 -0.000039273 0.000077430 0.000148037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641380 RMS 0.000181546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000278931 RMS 0.000067128 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.46D-05 DEPred=-1.28D-05 R= 1.92D+00 SS= 1.41D+00 RLast= 7.33D-02 DXNew= 8.4853D-01 2.1985D-01 Trust test= 1.92D+00 RLast= 7.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00194 0.00989 0.01199 0.01785 0.03634 Eigenvalues --- 0.04408 0.05294 0.05983 0.06488 0.06907 Eigenvalues --- 0.07674 0.07871 0.08685 0.09297 0.12573 Eigenvalues --- 0.15052 0.15879 0.15984 0.22117 0.22815 Eigenvalues --- 0.26495 0.26739 0.29198 0.30940 0.33998 Eigenvalues --- 0.34145 0.34332 0.34730 0.35796 0.35966 Eigenvalues --- 0.42019 0.43308 0.55058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.57575979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19352 -0.18091 -0.01261 Iteration 1 RMS(Cart)= 0.00488009 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90278 0.00028 0.00059 0.00125 0.00183 2.90461 R2 2.91287 0.00004 0.00007 0.00024 0.00031 2.91318 R3 2.07162 -0.00008 0.00020 -0.00028 -0.00008 2.07154 R4 2.62387 0.00013 -0.00031 0.00034 0.00003 2.62390 R5 2.84072 -0.00006 -0.00002 -0.00020 -0.00022 2.84049 R6 2.63902 0.00024 -0.00017 0.00060 0.00043 2.63945 R7 2.07665 -0.00014 0.00019 -0.00045 -0.00026 2.07639 R8 2.52485 0.00003 0.00003 0.00002 0.00006 2.52491 R9 2.04927 0.00001 -0.00004 0.00003 0.00000 2.04927 R10 2.85361 -0.00003 -0.00040 -0.00018 -0.00058 2.85303 R11 2.05148 -0.00002 -0.00003 -0.00003 -0.00007 2.05141 R12 2.06955 0.00003 0.00017 0.00013 0.00030 2.06985 R13 2.07527 -0.00004 0.00015 -0.00016 -0.00001 2.07526 A1 1.84513 -0.00006 0.00028 0.00021 0.00047 1.84560 A2 1.87696 0.00004 -0.00037 0.00082 0.00046 1.87742 A3 1.95834 0.00000 -0.00029 -0.00072 -0.00100 1.95734 A4 1.94042 0.00009 -0.00012 0.00119 0.00107 1.94149 A5 1.95568 -0.00003 -0.00015 -0.00079 -0.00094 1.95474 A6 1.88638 -0.00003 0.00062 -0.00060 0.00002 1.88639 A7 1.80229 0.00002 0.00019 0.00079 0.00096 1.80325 A8 1.94126 -0.00011 -0.00015 -0.00092 -0.00106 1.94020 A9 1.92574 0.00005 -0.00032 0.00026 -0.00006 1.92568 A10 1.95883 0.00005 -0.00025 0.00031 0.00006 1.95889 A11 1.97040 0.00000 -0.00009 0.00022 0.00014 1.97054 A12 1.86664 -0.00001 0.00058 -0.00065 -0.00007 1.86657 A13 1.94368 -0.00006 0.00027 -0.00009 0.00017 1.94386 A14 2.13254 0.00004 0.00002 0.00022 0.00024 2.13278 A15 2.20608 0.00002 -0.00033 -0.00004 -0.00037 2.20571 A16 1.95746 0.00012 0.00016 0.00075 0.00089 1.95836 A17 2.18372 -0.00006 -0.00032 -0.00046 -0.00077 2.18295 A18 2.14171 -0.00006 0.00016 -0.00033 -0.00017 2.14154 A19 1.78901 -0.00004 0.00057 0.00020 0.00076 1.78977 A20 1.97671 -0.00005 -0.00002 -0.00076 -0.00077 1.97594 A21 1.89812 0.00001 0.00030 -0.00004 0.00026 1.89838 A22 1.98508 -0.00001 -0.00017 -0.00095 -0.00112 1.98396 A23 1.94727 0.00004 0.00022 0.00098 0.00120 1.94847 A24 1.86742 0.00004 -0.00082 0.00058 -0.00024 1.86719 D1 -0.37601 -0.00006 0.00293 0.00460 0.00753 -0.36848 D2 -2.48034 -0.00007 0.00319 0.00423 0.00742 -2.47292 D3 1.73423 -0.00002 0.00276 0.00545 0.00821 1.74244 D4 1.69837 0.00003 0.00275 0.00650 0.00924 1.70761 D5 -0.40597 0.00002 0.00301 0.00613 0.00913 -0.39683 D6 -2.47458 0.00007 0.00258 0.00734 0.00992 -2.46466 D7 -2.51268 0.00003 0.00311 0.00586 0.00897 -2.50371 D8 1.66618 0.00001 0.00337 0.00549 0.00886 1.67504 D9 -0.40244 0.00006 0.00294 0.00671 0.00965 -0.39278 D10 0.36644 0.00004 -0.00314 -0.00312 -0.00626 0.36018 D11 2.51253 -0.00002 -0.00298 -0.00456 -0.00753 2.50499 D12 -1.69703 0.00001 -0.00381 -0.00432 -0.00813 -1.70516 D13 -1.66533 -0.00001 -0.00280 -0.00482 -0.00762 -1.67295 D14 0.48076 -0.00007 -0.00264 -0.00626 -0.00889 0.47186 D15 2.55439 -0.00005 -0.00347 -0.00602 -0.00949 2.54490 D16 2.50481 -0.00001 -0.00340 -0.00434 -0.00774 2.49707 D17 -1.63229 -0.00007 -0.00324 -0.00578 -0.00902 -1.64131 D18 0.44135 -0.00005 -0.00407 -0.00554 -0.00961 0.43173 D19 0.24850 0.00002 -0.00149 -0.00480 -0.00630 0.24220 D20 -2.93555 0.00003 -0.00248 -0.00270 -0.00518 -2.94073 D21 2.34081 -0.00007 -0.00169 -0.00526 -0.00695 2.33386 D22 -0.84324 -0.00006 -0.00267 -0.00316 -0.00583 -0.84907 D23 -1.83112 -0.00005 -0.00117 -0.00572 -0.00689 -1.83801 D24 1.26802 -0.00004 -0.00216 -0.00362 -0.00578 1.26224 D25 -0.01246 0.00002 -0.00059 0.00305 0.00246 -0.01001 D26 3.10393 -0.00002 -0.00052 0.00104 0.00053 3.10446 D27 -3.10942 0.00001 0.00044 0.00083 0.00127 -3.10815 D28 0.00697 -0.00003 0.00051 -0.00117 -0.00066 0.00631 D29 -0.22761 -0.00007 0.00233 0.00001 0.00235 -0.22526 D30 -2.36805 0.00002 0.00207 0.00132 0.00339 -2.36466 D31 1.80078 -0.00005 0.00309 0.00051 0.00360 1.80438 D32 2.93849 -0.00003 0.00227 0.00196 0.00423 2.94272 D33 0.79805 0.00005 0.00200 0.00327 0.00527 0.80332 D34 -1.31632 -0.00002 0.00303 0.00246 0.00549 -1.31083 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.017147 0.001800 NO RMS Displacement 0.004879 0.001200 NO Predicted change in Energy=-2.629726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231911 -0.755715 0.299650 2 6 0 -0.578733 0.601312 -0.333384 3 6 0 0.717759 1.358477 -0.261331 4 6 0 1.741112 0.546296 0.018569 5 6 0 1.300472 -0.886983 0.194416 6 1 0 0.777078 2.422944 -0.459748 7 1 0 2.779854 0.853485 0.089917 8 1 0 1.751805 -1.382717 1.060598 9 1 0 1.543260 -1.496267 -0.686394 10 1 0 -0.556953 -0.725398 1.346123 11 9 0 -0.888172 -1.807798 -0.325164 12 9 0 -1.603038 1.238960 0.370234 13 1 0 -0.935994 0.462116 -1.363095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537056 0.000000 3 C 2.384614 1.503124 0.000000 4 C 2.380558 2.347036 1.336126 0.000000 5 C 1.541591 2.454589 2.364181 1.509760 0.000000 6 H 3.420324 2.274321 1.084425 2.163321 3.414307 7 H 3.421146 3.394537 2.151890 1.085560 2.286640 8 H 2.215243 3.363178 3.214170 2.192494 1.095320 9 H 2.161465 3.004548 3.001949 2.169834 1.098180 10 H 1.096210 2.140415 2.924266 2.942908 2.191476 11 F 1.388506 2.428915 3.550829 3.545849 2.430643 12 F 2.421508 1.396737 2.408164 3.433189 3.602903 13 H 2.177974 1.098779 2.179965 3.013798 3.041002 6 7 8 9 10 6 H 0.000000 7 H 2.603161 0.000000 8 H 4.212434 2.645696 0.000000 9 H 3.999827 2.766434 1.763057 0.000000 10 H 3.866893 3.899385 2.417427 3.022625 0.000000 11 F 4.548664 4.550729 3.011729 2.477782 2.018538 12 F 2.784894 4.408731 4.313323 4.300827 2.430093 13 H 2.755993 4.008983 4.062261 3.231082 2.982235 11 12 13 11 F 0.000000 12 F 3.205829 0.000000 13 H 2.496417 2.013172 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022866 0.794529 0.308231 2 6 0 0.732336 -0.405574 -0.339030 3 6 0 -0.299885 -1.496098 -0.270770 4 6 0 -1.508177 -1.005428 0.019929 5 6 0 -1.485525 0.492328 0.208573 6 1 0 -0.059862 -2.532836 -0.479436 7 1 0 -2.418957 -1.591813 0.091169 8 1 0 -2.052901 0.834355 1.080827 9 1 0 -1.893974 1.016814 -0.665546 10 1 0 0.349070 0.847428 1.353444 11 9 0 0.354900 1.993637 -0.308081 12 9 0 1.898010 -0.736910 0.355443 13 1 0 1.030741 -0.163033 -1.368323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1685812 3.0984369 1.7106160 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.8403546941 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -393.797659464 A.U. after 10 cycles Convg = 0.6438D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111734 0.000345910 0.000363920 2 6 0.000267650 -0.000161845 -0.000376200 3 6 -0.000075350 -0.000026218 0.000090303 4 6 -0.000048093 0.000032836 -0.000072444 5 6 0.000166309 -0.000187918 -0.000055372 6 1 -0.000006033 0.000006044 0.000017646 7 1 0.000030834 -0.000033591 -0.000000664 8 1 -0.000037311 0.000065775 0.000027831 9 1 -0.000084319 0.000089607 0.000021219 10 1 -0.000062343 -0.000093161 -0.000114711 11 9 -0.000080513 -0.000152173 -0.000115754 12 9 -0.000126897 0.000081531 0.000111237 13 1 -0.000055668 0.000033204 0.000102990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376200 RMS 0.000137409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204598 RMS 0.000046308 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.33D-06 DEPred=-2.63D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4853D-01 1.2300D-01 Trust test= 1.26D+00 RLast= 4.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00130 0.01056 0.01219 0.01785 0.04007 Eigenvalues --- 0.04361 0.05369 0.05939 0.06250 0.07109 Eigenvalues --- 0.07595 0.07907 0.08644 0.09278 0.12425 Eigenvalues --- 0.14977 0.15953 0.16050 0.22052 0.22906 Eigenvalues --- 0.26667 0.27217 0.29132 0.30940 0.34041 Eigenvalues --- 0.34114 0.34354 0.34861 0.35873 0.36004 Eigenvalues --- 0.41317 0.43899 0.55054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.89766664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29669 -0.22500 -0.10859 0.03689 Iteration 1 RMS(Cart)= 0.00326471 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90461 -0.00002 0.00070 -0.00007 0.00064 2.90525 R2 2.91318 0.00002 0.00012 0.00019 0.00031 2.91350 R3 2.07154 -0.00009 0.00002 -0.00032 -0.00030 2.07124 R4 2.62390 0.00020 -0.00003 0.00061 0.00058 2.62448 R5 2.84049 -0.00006 -0.00017 -0.00013 -0.00030 2.84020 R6 2.63945 0.00019 0.00016 0.00052 0.00068 2.64013 R7 2.07639 -0.00008 -0.00006 -0.00025 -0.00031 2.07608 R8 2.52491 0.00000 0.00000 0.00001 0.00002 2.52493 R9 2.04927 0.00000 -0.00002 0.00000 -0.00002 2.04925 R10 2.85303 -0.00001 -0.00022 -0.00005 -0.00027 2.85276 R11 2.05141 0.00002 -0.00006 0.00011 0.00004 2.05145 R12 2.06985 -0.00002 0.00010 -0.00003 0.00007 2.06992 R13 2.07526 -0.00009 0.00003 -0.00031 -0.00027 2.07499 A1 1.84560 -0.00001 0.00010 0.00033 0.00044 1.84604 A2 1.87742 0.00003 0.00039 0.00022 0.00061 1.87802 A3 1.95734 -0.00001 -0.00062 -0.00024 -0.00086 1.95648 A4 1.94149 0.00005 0.00052 0.00081 0.00132 1.94281 A5 1.95474 -0.00002 -0.00055 -0.00037 -0.00092 1.95381 A6 1.88639 -0.00003 0.00020 -0.00069 -0.00049 1.88591 A7 1.80325 0.00000 0.00017 0.00027 0.00045 1.80369 A8 1.94020 -0.00004 -0.00051 -0.00024 -0.00075 1.93945 A9 1.92568 0.00004 0.00020 0.00002 0.00022 1.92590 A10 1.95889 -0.00001 -0.00016 -0.00024 -0.00040 1.95849 A11 1.97054 0.00003 0.00011 0.00068 0.00078 1.97132 A12 1.86657 -0.00002 0.00017 -0.00047 -0.00029 1.86628 A13 1.94386 0.00000 0.00002 0.00018 0.00020 1.94406 A14 2.13278 -0.00001 0.00007 -0.00005 0.00001 2.13279 A15 2.20571 0.00000 -0.00010 -0.00013 -0.00023 2.20548 A16 1.95836 0.00000 0.00035 0.00009 0.00044 1.95880 A17 2.18295 0.00004 -0.00025 0.00018 -0.00007 2.18288 A18 2.14154 -0.00004 -0.00011 -0.00023 -0.00034 2.14120 A19 1.78977 -0.00002 0.00013 0.00041 0.00054 1.79031 A20 1.97594 -0.00001 -0.00033 0.00006 -0.00028 1.97566 A21 1.89838 -0.00003 0.00020 -0.00080 -0.00061 1.89777 A22 1.98396 0.00000 -0.00036 -0.00011 -0.00048 1.98348 A23 1.94847 0.00000 0.00043 -0.00026 0.00018 1.94865 A24 1.86719 0.00005 -0.00002 0.00063 0.00061 1.86780 D1 -0.36848 -0.00005 0.00179 0.00235 0.00415 -0.36433 D2 -2.47292 -0.00002 0.00214 0.00260 0.00474 -2.46818 D3 1.74244 0.00000 0.00211 0.00332 0.00543 1.74788 D4 1.70761 0.00002 0.00264 0.00357 0.00621 1.71382 D5 -0.39683 0.00004 0.00298 0.00382 0.00680 -0.39003 D6 -2.46466 0.00007 0.00296 0.00454 0.00750 -2.45716 D7 -2.50371 -0.00001 0.00277 0.00273 0.00550 -2.49821 D8 1.67504 0.00002 0.00311 0.00297 0.00609 1.68113 D9 -0.39278 0.00004 0.00309 0.00370 0.00679 -0.38600 D10 0.36018 0.00002 -0.00170 -0.00317 -0.00486 0.35532 D11 2.50499 0.00001 -0.00224 -0.00301 -0.00525 2.49975 D12 -1.70516 0.00004 -0.00234 -0.00273 -0.00507 -1.71023 D13 -1.67295 -0.00003 -0.00248 -0.00403 -0.00651 -1.67946 D14 0.47186 -0.00005 -0.00302 -0.00387 -0.00689 0.46497 D15 2.54490 -0.00001 -0.00313 -0.00359 -0.00672 2.53818 D16 2.49707 -0.00001 -0.00272 -0.00346 -0.00617 2.49090 D17 -1.64131 -0.00003 -0.00325 -0.00330 -0.00655 -1.64786 D18 0.43173 0.00001 -0.00336 -0.00302 -0.00638 0.42535 D19 0.24220 0.00006 -0.00128 -0.00048 -0.00176 0.24043 D20 -2.94073 0.00003 -0.00161 -0.00060 -0.00222 -2.94295 D21 2.33386 0.00001 -0.00187 -0.00073 -0.00259 2.33127 D22 -0.84907 -0.00001 -0.00220 -0.00085 -0.00305 -0.85212 D23 -1.83801 0.00000 -0.00168 -0.00102 -0.00270 -1.84071 D24 1.26224 -0.00002 -0.00201 -0.00114 -0.00315 1.25909 D25 -0.01001 -0.00004 0.00021 -0.00165 -0.00144 -0.01145 D26 3.10446 -0.00003 -0.00043 0.00007 -0.00037 3.10409 D27 -3.10815 -0.00002 0.00055 -0.00153 -0.00097 -3.10912 D28 0.00631 -0.00001 -0.00009 0.00019 0.00010 0.00641 D29 -0.22526 0.00001 0.00090 0.00305 0.00395 -0.22131 D30 -2.36466 0.00003 0.00142 0.00277 0.00419 -2.36047 D31 1.80438 -0.00003 0.00139 0.00222 0.00361 1.80799 D32 2.94272 0.00000 0.00153 0.00137 0.00290 2.94561 D33 0.80332 0.00002 0.00205 0.00109 0.00314 0.80646 D34 -1.31083 -0.00005 0.00202 0.00054 0.00256 -1.30827 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011634 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-1.033695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231975 -0.756225 0.298681 2 6 0 -0.578880 0.602034 -0.332477 3 6 0 0.717977 1.358448 -0.262409 4 6 0 1.741380 0.546083 0.016816 5 6 0 1.300835 -0.886634 0.196207 6 1 0 0.777736 2.422668 -0.461968 7 1 0 2.780355 0.852971 0.086395 8 1 0 1.750977 -1.379176 1.064872 9 1 0 1.544773 -1.498480 -0.682325 10 1 0 -0.560561 -0.729596 1.343980 11 9 0 -0.885573 -1.807276 -0.331320 12 9 0 -1.601083 1.239565 0.375007 13 1 0 -0.939421 0.464329 -1.361069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537392 0.000000 3 C 2.385178 1.502967 0.000000 4 C 2.381089 2.347071 1.336135 0.000000 5 C 1.541756 2.455396 2.364413 1.509616 0.000000 6 H 3.421033 2.274178 1.084416 2.163195 3.414426 7 H 3.421798 3.394537 2.151876 1.085583 2.286321 8 H 2.215223 3.362441 3.212997 2.192063 1.095355 9 H 2.161052 3.007400 3.003657 2.169722 1.098035 10 H 1.096051 2.141047 2.928322 2.947482 2.192450 11 F 1.388813 2.428752 3.549357 3.544063 2.430277 12 F 2.421459 1.397096 2.408002 3.432386 3.601919 13 H 2.178303 1.098614 2.180246 3.015285 3.044496 6 7 8 9 10 6 H 0.000000 7 H 2.602908 0.000000 8 H 4.210992 2.645660 0.000000 9 H 4.001537 2.765305 1.763364 0.000000 10 H 3.871596 3.904837 2.417243 3.021510 0.000000 11 F 4.547097 4.548673 3.013970 2.474902 2.018330 12 F 2.785506 4.407919 4.309295 4.302470 2.428824 13 H 2.755377 4.010352 4.064719 3.237982 2.980987 11 12 13 11 F 0.000000 12 F 3.208441 0.000000 13 H 2.494689 2.013144 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007007 0.795301 0.308734 2 6 0 0.748135 -0.376731 -0.339088 3 6 0 -0.241738 -1.505784 -0.273492 4 6 0 -1.467906 -1.062396 0.018355 5 6 0 -1.502813 0.434246 0.212741 6 1 0 0.037435 -2.532070 -0.485053 7 1 0 -2.355623 -1.683386 0.087783 8 1 0 -2.079978 0.750169 1.088456 9 1 0 -1.933936 0.945877 -0.657918 10 1 0 0.320099 0.863875 1.352586 11 9 0 0.275651 2.005458 -0.311286 12 9 0 1.924396 -0.664406 0.357713 13 1 0 1.039553 -0.121742 -1.367198 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1696812 3.0953816 1.7113251 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.8247043187 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -393.797660799 A.U. after 10 cycles Convg = 0.4634D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078041 0.000257304 0.000072040 2 6 0.000113712 -0.000183263 -0.000005923 3 6 -0.000003077 -0.000047926 -0.000006307 4 6 -0.000055993 0.000103827 0.000016088 5 6 0.000043367 -0.000115408 -0.000003515 6 1 -0.000008499 0.000008493 0.000000283 7 1 0.000017111 -0.000023557 0.000007351 8 1 -0.000007706 0.000039707 -0.000021614 9 1 -0.000036165 0.000018629 -0.000003731 10 1 -0.000024038 -0.000038072 -0.000042450 11 9 -0.000060079 -0.000103200 -0.000066436 12 9 -0.000036473 0.000070902 0.000024571 13 1 -0.000020202 0.000012566 0.000029644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257304 RMS 0.000070072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135972 RMS 0.000027860 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.34D-06 DEPred=-1.03D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 2.80D-02 DXNew= 8.4853D-01 8.3881D-02 Trust test= 1.29D+00 RLast= 2.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01111 0.01211 0.01786 0.04070 Eigenvalues --- 0.04246 0.05372 0.05458 0.06229 0.07059 Eigenvalues --- 0.07560 0.07910 0.08561 0.09307 0.12894 Eigenvalues --- 0.15303 0.15903 0.15999 0.22210 0.22943 Eigenvalues --- 0.26666 0.28857 0.29440 0.30816 0.33882 Eigenvalues --- 0.34094 0.34306 0.34497 0.35910 0.36027 Eigenvalues --- 0.39553 0.43606 0.55341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.16790060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27675 -0.12504 -0.21023 0.06007 -0.00155 Iteration 1 RMS(Cart)= 0.00163694 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90525 -0.00011 0.00028 -0.00040 -0.00011 2.90513 R2 2.91350 -0.00001 0.00011 0.00000 0.00011 2.91361 R3 2.07124 -0.00003 -0.00015 -0.00002 -0.00017 2.07106 R4 2.62448 0.00014 0.00025 0.00029 0.00054 2.62501 R5 2.84020 -0.00003 -0.00010 -0.00013 -0.00022 2.83997 R6 2.64013 0.00007 0.00029 0.00013 0.00042 2.64055 R7 2.07608 -0.00002 -0.00018 0.00003 -0.00014 2.07594 R8 2.52493 -0.00005 0.00001 -0.00011 -0.00010 2.52482 R9 2.04925 0.00001 0.00001 0.00000 0.00001 2.04926 R10 2.85276 0.00003 -0.00006 0.00005 0.00000 2.85276 R11 2.05145 0.00001 0.00002 0.00001 0.00003 2.05148 R12 2.06992 -0.00004 0.00002 -0.00010 -0.00008 2.06984 R13 2.07499 -0.00002 -0.00012 0.00001 -0.00011 2.07488 A1 1.84604 0.00001 0.00013 0.00013 0.00026 1.84629 A2 1.87802 0.00001 0.00030 0.00011 0.00041 1.87843 A3 1.95648 -0.00001 -0.00027 -0.00024 -0.00051 1.95597 A4 1.94281 0.00001 0.00053 0.00024 0.00077 1.94359 A5 1.95381 0.00000 -0.00032 -0.00022 -0.00055 1.95327 A6 1.88591 -0.00001 -0.00031 -0.00001 -0.00032 1.88558 A7 1.80369 0.00002 0.00024 0.00014 0.00037 1.80407 A8 1.93945 0.00003 -0.00031 0.00034 0.00003 1.93948 A9 1.92590 0.00000 0.00011 -0.00008 0.00002 1.92592 A10 1.95849 -0.00004 -0.00001 -0.00050 -0.00052 1.95798 A11 1.97132 0.00000 0.00025 0.00006 0.00031 1.97163 A12 1.86628 -0.00001 -0.00026 0.00006 -0.00020 1.86608 A13 1.94406 0.00000 0.00002 0.00010 0.00012 1.94417 A14 2.13279 -0.00001 0.00004 -0.00009 -0.00005 2.13274 A15 2.20548 0.00001 -0.00004 -0.00001 -0.00004 2.20544 A16 1.95880 -0.00001 0.00021 -0.00008 0.00013 1.95892 A17 2.18288 0.00003 -0.00005 0.00021 0.00015 2.18303 A18 2.14120 -0.00002 -0.00015 -0.00014 -0.00029 2.14091 A19 1.79031 -0.00002 0.00013 0.00000 0.00013 1.79044 A20 1.97566 0.00001 -0.00018 0.00020 0.00003 1.97569 A21 1.89777 -0.00001 -0.00022 -0.00019 -0.00041 1.89736 A22 1.98348 -0.00001 -0.00025 -0.00009 -0.00034 1.98314 A23 1.94865 0.00001 0.00016 0.00001 0.00018 1.94883 A24 1.86780 0.00001 0.00033 0.00005 0.00039 1.86818 D1 -0.36433 -0.00001 0.00160 0.00074 0.00235 -0.36199 D2 -2.46818 0.00001 0.00163 0.00109 0.00272 -2.46547 D3 1.74788 0.00000 0.00209 0.00085 0.00294 1.75081 D4 1.71382 0.00001 0.00243 0.00115 0.00358 1.71740 D5 -0.39003 0.00003 0.00247 0.00149 0.00396 -0.38608 D6 -2.45716 0.00002 0.00292 0.00125 0.00417 -2.45298 D7 -2.49821 0.00000 0.00208 0.00107 0.00315 -2.49506 D8 1.68113 0.00001 0.00211 0.00141 0.00352 1.68465 D9 -0.38600 0.00001 0.00256 0.00118 0.00374 -0.38226 D10 0.35532 0.00001 -0.00152 -0.00048 -0.00200 0.35332 D11 2.49975 0.00000 -0.00184 -0.00048 -0.00231 2.49743 D12 -1.71023 0.00001 -0.00168 -0.00042 -0.00209 -1.71232 D13 -1.67946 -0.00001 -0.00222 -0.00082 -0.00303 -1.68249 D14 0.46497 -0.00002 -0.00254 -0.00081 -0.00335 0.46162 D15 2.53818 -0.00001 -0.00237 -0.00075 -0.00312 2.53506 D16 2.49090 0.00000 -0.00196 -0.00082 -0.00278 2.48812 D17 -1.64786 -0.00001 -0.00228 -0.00082 -0.00310 -1.65096 D18 0.42535 0.00000 -0.00212 -0.00075 -0.00287 0.42248 D19 0.24043 0.00000 -0.00114 -0.00078 -0.00192 0.23852 D20 -2.94295 0.00000 -0.00076 -0.00060 -0.00136 -2.94431 D21 2.33127 0.00003 -0.00137 -0.00054 -0.00191 2.32936 D22 -0.85212 0.00003 -0.00099 -0.00037 -0.00136 -0.85347 D23 -1.84071 -0.00001 -0.00154 -0.00079 -0.00233 -1.84304 D24 1.25909 -0.00001 -0.00116 -0.00062 -0.00178 1.25731 D25 -0.01145 0.00001 0.00019 0.00051 0.00070 -0.01075 D26 3.10409 0.00000 0.00019 0.00009 0.00028 3.10437 D27 -3.10912 0.00002 -0.00021 0.00033 0.00012 -3.10901 D28 0.00641 0.00000 -0.00022 -0.00009 -0.00031 0.00611 D29 -0.22131 -0.00001 0.00083 0.00002 0.00085 -0.22046 D30 -2.36047 -0.00001 0.00109 -0.00018 0.00092 -2.35955 D31 1.80799 -0.00003 0.00072 -0.00019 0.00052 1.80851 D32 2.94561 0.00000 0.00083 0.00043 0.00126 2.94687 D33 0.80646 0.00001 0.00110 0.00023 0.00132 0.80778 D34 -1.30827 -0.00002 0.00072 0.00021 0.00093 -1.30734 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006050 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-2.718969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231963 -0.756435 0.298247 2 6 0 -0.578908 0.602230 -0.331867 3 6 0 0.718103 1.358290 -0.263356 4 6 0 1.741437 0.546143 0.016487 5 6 0 1.301025 -0.886465 0.197065 6 1 0 0.777955 2.422331 -0.463862 7 1 0 2.780528 0.852824 0.085470 8 1 0 1.750712 -1.377641 1.066683 9 1 0 1.545363 -1.499250 -0.680629 10 1 0 -0.562389 -0.731826 1.342918 11 9 0 -0.884257 -1.807009 -0.334522 12 9 0 -1.599700 1.240368 0.377543 13 1 0 -0.941367 0.465149 -1.359787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537331 0.000000 3 C 2.385390 1.502850 0.000000 4 C 2.381261 2.347019 1.336080 0.000000 5 C 1.541816 2.455632 2.364468 1.509614 0.000000 6 H 3.421301 2.274042 1.084421 2.163126 3.414463 7 H 3.422001 3.394522 2.151923 1.085598 2.286156 8 H 2.215263 3.361988 3.212570 2.191789 1.095312 9 H 2.160754 3.008385 3.003999 2.169803 1.097977 10 H 1.095959 2.141235 2.930591 2.949616 2.192989 11 F 1.389096 2.428514 3.548484 3.543275 2.430111 12 F 2.421615 1.397319 2.407668 3.431546 3.601416 13 H 2.178210 1.098538 2.180298 3.016310 3.046140 6 7 8 9 10 6 H 0.000000 7 H 2.602963 0.000000 8 H 4.210536 2.645425 0.000000 9 H 4.001837 2.764921 1.763534 0.000000 10 H 3.874234 3.907350 2.417399 3.020977 0.000000 11 F 4.546097 4.547720 3.015094 2.473370 2.018272 12 F 2.785363 4.407028 4.307452 4.303099 2.428480 13 H 2.754871 4.011429 4.065823 3.240980 2.980099 11 12 13 11 F 0.000000 12 F 3.210203 0.000000 13 H 2.493418 2.013128 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027592 0.795090 0.309071 2 6 0 0.758112 -0.356457 -0.338998 3 6 0 -0.201854 -1.511006 -0.275427 4 6 0 -1.439021 -1.100567 0.017943 5 6 0 -1.513417 0.394314 0.214741 6 1 0 0.104063 -2.529249 -0.488887 7 1 0 -2.310185 -1.744673 0.086669 8 1 0 -2.097411 0.693052 1.091904 9 1 0 -1.958996 0.895817 -0.654458 10 1 0 0.299111 0.873978 1.352224 11 9 0 0.221644 2.011917 -0.312863 12 9 0 1.940780 -0.614605 0.358968 13 1 0 1.044236 -0.092980 -1.366373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1706759 3.0934278 1.7117394 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.8197773920 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -393.797660983 A.U. after 9 cycles Convg = 0.9806D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013484 0.000079611 -0.000054025 2 6 0.000012428 -0.000070305 0.000055746 3 6 0.000016757 -0.000001389 0.000009252 4 6 -0.000001168 0.000052570 -0.000038082 5 6 -0.000035902 -0.000029606 0.000057952 6 1 -0.000010103 0.000004508 0.000001913 7 1 0.000003993 -0.000002394 0.000010012 8 1 0.000005778 -0.000003513 -0.000016377 9 1 0.000004902 -0.000000313 -0.000005701 10 1 0.000004602 -0.000012237 0.000003266 11 9 -0.000025805 -0.000030203 -0.000009432 12 9 0.000022767 0.000016756 -0.000010482 13 1 -0.000011734 -0.000003486 -0.000004042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079611 RMS 0.000028326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055106 RMS 0.000012774 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.84D-07 DEPred=-2.72D-07 R= 6.78D-01 Trust test= 6.78D-01 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.01105 0.01210 0.01794 0.04176 Eigenvalues --- 0.04485 0.05272 0.05667 0.06252 0.06988 Eigenvalues --- 0.07625 0.07960 0.08591 0.09314 0.12908 Eigenvalues --- 0.15414 0.15722 0.16030 0.22222 0.23012 Eigenvalues --- 0.26489 0.27340 0.29448 0.31087 0.34100 Eigenvalues --- 0.34187 0.34191 0.34744 0.35904 0.35975 Eigenvalues --- 0.39444 0.43204 0.55185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.38546660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25643 -0.24237 -0.04431 0.04555 -0.01531 Iteration 1 RMS(Cart)= 0.00078272 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90513 -0.00006 -0.00003 -0.00010 -0.00013 2.90500 R2 2.91361 -0.00001 0.00003 -0.00002 0.00001 2.91362 R3 2.07106 0.00000 -0.00003 0.00001 -0.00003 2.07104 R4 2.62501 0.00004 0.00012 0.00007 0.00019 2.62520 R5 2.83997 0.00000 -0.00006 0.00000 -0.00006 2.83991 R6 2.64055 -0.00002 0.00009 -0.00004 0.00006 2.64061 R7 2.07594 0.00001 -0.00002 0.00001 -0.00001 2.07593 R8 2.52482 -0.00002 -0.00003 -0.00003 -0.00006 2.52476 R9 2.04926 0.00000 0.00000 0.00001 0.00001 2.04927 R10 2.85276 0.00004 -0.00002 0.00015 0.00013 2.85289 R11 2.05148 0.00000 0.00001 0.00000 0.00001 2.05149 R12 2.06984 -0.00001 -0.00002 -0.00001 -0.00002 2.06982 R13 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07487 A1 1.84629 0.00000 0.00008 0.00007 0.00014 1.84643 A2 1.87843 0.00001 0.00008 0.00009 0.00017 1.87861 A3 1.95597 0.00000 -0.00014 0.00002 -0.00012 1.95585 A4 1.94359 -0.00001 0.00018 -0.00012 0.00006 1.94365 A5 1.95327 0.00001 -0.00014 0.00006 -0.00008 1.95319 A6 1.88558 -0.00001 -0.00004 -0.00011 -0.00015 1.88543 A7 1.80407 0.00002 0.00008 0.00017 0.00025 1.80432 A8 1.93948 0.00002 0.00001 0.00005 0.00007 1.93955 A9 1.92592 -0.00001 -0.00001 -0.00003 -0.00003 1.92589 A10 1.95798 -0.00003 -0.00016 -0.00017 -0.00033 1.95765 A11 1.97163 0.00000 0.00008 0.00005 0.00013 1.97177 A12 1.86608 0.00000 -0.00001 -0.00007 -0.00008 1.86600 A13 1.94417 -0.00001 0.00005 -0.00002 0.00002 1.94420 A14 2.13274 -0.00001 -0.00002 -0.00005 -0.00007 2.13267 A15 2.20544 0.00001 -0.00003 0.00009 0.00006 2.20550 A16 1.95892 -0.00001 0.00003 0.00002 0.00005 1.95897 A17 2.18303 0.00001 0.00004 0.00000 0.00004 2.18308 A18 2.14091 0.00000 -0.00006 -0.00002 -0.00008 2.14083 A19 1.79044 0.00000 0.00006 0.00006 0.00011 1.79056 A20 1.97569 0.00001 0.00002 0.00007 0.00009 1.97578 A21 1.89736 0.00000 -0.00010 0.00002 -0.00008 1.89728 A22 1.98314 0.00000 -0.00007 0.00003 -0.00004 1.98309 A23 1.94883 -0.00001 0.00003 -0.00008 -0.00005 1.94878 A24 1.86818 0.00000 0.00006 -0.00009 -0.00003 1.86815 D1 -0.36199 0.00000 0.00063 0.00063 0.00126 -0.36073 D2 -2.46547 0.00002 0.00076 0.00071 0.00147 -2.46400 D3 1.75081 0.00001 0.00077 0.00078 0.00154 1.75236 D4 1.71740 -0.00001 0.00092 0.00057 0.00149 1.71889 D5 -0.38608 0.00001 0.00105 0.00065 0.00170 -0.38438 D6 -2.45298 0.00000 0.00106 0.00072 0.00177 -2.45121 D7 -2.49506 -0.00001 0.00083 0.00050 0.00134 -2.49372 D8 1.68465 0.00000 0.00097 0.00058 0.00155 1.68620 D9 -0.38226 0.00000 0.00097 0.00065 0.00162 -0.38064 D10 0.35332 -0.00001 -0.00061 -0.00064 -0.00125 0.35207 D11 2.49743 0.00000 -0.00065 -0.00053 -0.00118 2.49625 D12 -1.71232 0.00000 -0.00063 -0.00059 -0.00122 -1.71353 D13 -1.68249 -0.00001 -0.00084 -0.00073 -0.00157 -1.68406 D14 0.46162 0.00000 -0.00088 -0.00062 -0.00150 0.46013 D15 2.53506 0.00000 -0.00086 -0.00067 -0.00153 2.53353 D16 2.48812 0.00000 -0.00081 -0.00054 -0.00136 2.48676 D17 -1.65096 0.00001 -0.00085 -0.00043 -0.00129 -1.65224 D18 0.42248 0.00001 -0.00083 -0.00049 -0.00132 0.42116 D19 0.23852 0.00000 -0.00042 -0.00041 -0.00083 0.23769 D20 -2.94431 0.00000 -0.00040 -0.00011 -0.00051 -2.94482 D21 2.32936 0.00001 -0.00043 -0.00033 -0.00077 2.32859 D22 -0.85347 0.00002 -0.00041 -0.00003 -0.00045 -0.85392 D23 -1.84304 0.00000 -0.00050 -0.00051 -0.00101 -1.84405 D24 1.25731 0.00000 -0.00048 -0.00021 -0.00069 1.25662 D25 -0.01075 0.00000 0.00003 0.00001 0.00004 -0.01070 D26 3.10437 0.00001 0.00000 0.00044 0.00044 3.10480 D27 -3.10901 0.00000 0.00001 -0.00030 -0.00029 -3.10929 D28 0.00611 0.00000 -0.00002 0.00012 0.00010 0.00621 D29 -0.22046 0.00001 0.00037 0.00040 0.00078 -0.21969 D30 -2.35955 0.00000 0.00035 0.00027 0.00062 -2.35894 D31 1.80851 0.00000 0.00030 0.00042 0.00072 1.80923 D32 2.94687 0.00000 0.00040 -0.00001 0.00039 2.94727 D33 0.80778 -0.00001 0.00038 -0.00014 0.00023 0.80801 D34 -1.30734 0.00000 0.00033 0.00001 0.00034 -1.30700 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-4.739554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232003 -0.756570 0.297907 2 6 0 -0.578918 0.602313 -0.331583 3 6 0 0.718167 1.358250 -0.263823 4 6 0 1.741486 0.546172 0.016126 5 6 0 1.301058 -0.886401 0.197511 6 1 0 0.777958 2.422247 -0.464608 7 1 0 2.780595 0.852827 0.085040 8 1 0 1.750512 -1.376943 1.067591 9 1 0 1.545816 -1.499729 -0.679685 10 1 0 -0.563102 -0.732884 1.342373 11 9 0 -0.883795 -1.806906 -0.335997 12 9 0 -1.598914 1.240765 0.378749 13 1 0 -0.942320 0.465569 -1.359212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537261 0.000000 3 C 2.385545 1.502818 0.000000 4 C 2.381428 2.346983 1.336048 0.000000 5 C 1.541821 2.455712 2.364539 1.509683 0.000000 6 H 3.421451 2.273976 1.084426 2.163134 3.414555 7 H 3.422166 3.394505 2.151922 1.085603 2.286174 8 H 2.215320 3.361754 3.212426 2.191811 1.095299 9 H 2.160697 3.009028 3.004328 2.169827 1.097976 10 H 1.095946 2.141293 2.931614 2.950601 2.193027 11 F 1.389199 2.428438 3.548197 3.543031 2.430132 12 F 2.421637 1.397349 2.407398 3.431068 3.601043 13 H 2.178122 1.098535 2.180360 3.016764 3.046957 6 7 8 9 10 6 H 0.000000 7 H 2.603027 0.000000 8 H 4.210385 2.645440 0.000000 9 H 4.002219 2.764779 1.763505 0.000000 10 H 3.875368 3.908411 2.417256 3.020646 0.000000 11 F 4.545734 4.547440 3.015709 2.472951 2.018240 12 F 2.785080 4.406456 4.306455 4.303477 2.428326 13 H 2.754680 4.011973 4.066394 3.242679 2.979707 11 12 13 11 F 0.000000 12 F 3.211005 0.000000 13 H 2.492897 2.013095 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036463 0.794893 0.309107 2 6 0 0.762255 -0.347588 -0.338935 3 6 0 -0.184556 -1.512959 -0.276311 4 6 0 -1.426226 -1.116854 0.017592 5 6 0 -1.517624 0.376975 0.215753 6 1 0 0.132969 -2.527496 -0.490486 7 1 0 -2.289982 -1.770880 0.086217 8 1 0 -2.104347 0.668188 1.093610 9 1 0 -1.969688 0.874017 -0.652658 10 1 0 0.289861 0.878240 1.352018 11 9 0 0.198310 2.014325 -0.313582 12 9 0 1.947330 -0.593035 0.359589 13 1 0 1.046114 -0.080476 -1.365996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1711586 3.0924987 1.7119240 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 238 primitive gaussians, 135 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.8178636823 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -393.797660844 A.U. after 9 cycles Convg = 0.4099D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001258 0.000007433 -0.000032268 2 6 -0.000015502 -0.000010907 0.000027306 3 6 0.000012632 -0.000004071 0.000004414 4 6 0.000009344 0.000012853 -0.000001620 5 6 -0.000026350 -0.000000785 0.000012434 6 1 -0.000005972 -0.000001697 -0.000002828 7 1 0.000002535 -0.000000861 0.000000105 8 1 0.000006268 -0.000002296 -0.000006567 9 1 0.000009413 -0.000003689 -0.000002269 10 1 0.000004112 0.000002036 0.000006026 11 9 -0.000002525 0.000004701 0.000003784 12 9 0.000009427 0.000003289 -0.000002796 13 1 -0.000002125 -0.000006007 -0.000005720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032268 RMS 0.000010169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019306 RMS 0.000004634 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.39D-07 DEPred=-4.74D-08 R=-2.94D+00 Trust test=-2.94D+00 RLast= 6.61D-03 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.01098 0.01240 0.01796 0.04282 Eigenvalues --- 0.04525 0.05284 0.05653 0.06243 0.06954 Eigenvalues --- 0.07678 0.08013 0.08692 0.09318 0.12546 Eigenvalues --- 0.13907 0.15690 0.16066 0.22450 0.23237 Eigenvalues --- 0.24433 0.26722 0.29547 0.31130 0.34104 Eigenvalues --- 0.34140 0.34310 0.34742 0.35922 0.36041 Eigenvalues --- 0.39690 0.42950 0.55064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.58120429D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24775 -0.27218 -0.03197 0.06583 -0.00944 Iteration 1 RMS(Cart)= 0.00010043 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90500 -0.00002 -0.00005 -0.00003 -0.00008 2.90492 R2 2.91362 0.00000 -0.00002 0.00001 -0.00001 2.91361 R3 2.07104 0.00000 0.00001 0.00000 0.00001 2.07105 R4 2.62520 0.00000 0.00000 -0.00001 -0.00001 2.62520 R5 2.83991 0.00001 0.00000 0.00002 0.00002 2.83994 R6 2.64061 -0.00001 -0.00003 0.00001 -0.00002 2.64058 R7 2.07593 0.00001 0.00002 0.00001 0.00002 2.07596 R8 2.52476 0.00000 -0.00001 0.00001 -0.00001 2.52476 R9 2.04927 0.00000 0.00000 -0.00001 0.00000 2.04926 R10 2.85289 0.00001 0.00004 -0.00001 0.00004 2.85292 R11 2.05149 0.00000 0.00000 0.00001 0.00001 2.05150 R12 2.06982 0.00000 0.00000 0.00000 0.00000 2.06981 R13 2.07487 0.00001 0.00002 0.00000 0.00002 2.07489 A1 1.84643 0.00000 0.00001 0.00003 0.00004 1.84647 A2 1.87861 0.00000 0.00000 -0.00001 -0.00001 1.87860 A3 1.95585 0.00000 0.00002 -0.00003 -0.00001 1.95584 A4 1.94365 -0.00001 -0.00007 0.00000 -0.00007 1.94358 A5 1.95319 0.00000 0.00004 0.00001 0.00005 1.95324 A6 1.88543 0.00000 0.00000 0.00000 -0.00001 1.88542 A7 1.80432 0.00000 0.00004 -0.00002 0.00002 1.80434 A8 1.93955 0.00001 0.00005 0.00000 0.00005 1.93960 A9 1.92589 -0.00001 -0.00002 -0.00004 -0.00006 1.92583 A10 1.95765 -0.00001 -0.00005 -0.00002 -0.00006 1.95759 A11 1.97177 0.00000 -0.00002 0.00005 0.00003 1.97180 A12 1.86600 0.00000 0.00000 0.00002 0.00002 1.86602 A13 1.94420 0.00000 -0.00001 0.00004 0.00003 1.94423 A14 2.13267 -0.00001 -0.00001 -0.00006 -0.00007 2.13260 A15 2.20550 0.00000 0.00003 0.00001 0.00004 2.20554 A16 1.95897 -0.00001 -0.00001 -0.00003 -0.00004 1.95893 A17 2.18308 0.00001 0.00000 0.00003 0.00003 2.18311 A18 2.14083 0.00000 0.00000 0.00000 0.00001 2.14084 A19 1.79056 0.00000 0.00000 0.00002 0.00002 1.79058 A20 1.97578 0.00000 0.00003 0.00003 0.00006 1.97584 A21 1.89728 0.00000 0.00003 0.00006 0.00008 1.89736 A22 1.98309 0.00000 0.00001 -0.00004 -0.00003 1.98307 A23 1.94878 0.00000 -0.00002 -0.00003 -0.00005 1.94873 A24 1.86815 0.00000 -0.00005 -0.00003 -0.00008 1.86807 D1 -0.36073 0.00000 0.00009 0.00010 0.00019 -0.36053 D2 -2.46400 0.00001 0.00010 0.00013 0.00023 -2.46376 D3 1.75236 0.00000 0.00008 0.00013 0.00021 1.75257 D4 1.71889 0.00000 0.00002 0.00011 0.00013 1.71902 D5 -0.38438 0.00000 0.00003 0.00014 0.00017 -0.38421 D6 -2.45121 0.00000 0.00001 0.00014 0.00015 -2.45106 D7 -2.49372 0.00000 0.00003 0.00009 0.00012 -2.49360 D8 1.68620 0.00000 0.00004 0.00011 0.00015 1.68635 D9 -0.38064 0.00000 0.00002 0.00011 0.00013 -0.38050 D10 0.35207 0.00000 -0.00005 -0.00009 -0.00013 0.35193 D11 2.49625 0.00000 -0.00001 -0.00011 -0.00012 2.49613 D12 -1.71353 0.00000 -0.00004 -0.00009 -0.00013 -1.71366 D13 -1.68406 0.00000 -0.00002 -0.00009 -0.00011 -1.68417 D14 0.46013 0.00000 0.00002 -0.00011 -0.00010 0.46003 D15 2.53353 0.00000 -0.00001 -0.00009 -0.00011 2.53342 D16 2.48676 0.00000 0.00001 -0.00010 -0.00009 2.48667 D17 -1.65224 0.00000 0.00004 -0.00012 -0.00007 -1.65232 D18 0.42116 0.00000 0.00001 -0.00009 -0.00008 0.42108 D19 0.23769 0.00000 -0.00012 -0.00007 -0.00019 0.23750 D20 -2.94482 0.00000 -0.00002 -0.00013 -0.00014 -2.94497 D21 2.32859 0.00000 -0.00006 -0.00008 -0.00015 2.32844 D22 -0.85392 0.00000 0.00004 -0.00014 -0.00010 -0.85402 D23 -1.84405 0.00000 -0.00011 -0.00004 -0.00014 -1.84420 D24 1.25662 0.00000 -0.00001 -0.00009 -0.00010 1.25652 D25 -0.01070 0.00000 0.00010 0.00001 0.00010 -0.01060 D26 3.10480 0.00000 0.00013 -0.00005 0.00008 3.10488 D27 -3.10929 0.00000 -0.00001 0.00007 0.00006 -3.10923 D28 0.00621 0.00000 0.00002 0.00001 0.00003 0.00625 D29 -0.21969 0.00000 -0.00003 0.00006 0.00003 -0.21966 D30 -2.35894 0.00000 -0.00007 0.00003 -0.00004 -2.35898 D31 1.80923 0.00001 0.00000 0.00012 0.00012 1.80935 D32 2.94727 0.00000 -0.00006 0.00011 0.00006 2.94732 D33 0.80801 0.00000 -0.00010 0.00009 -0.00002 0.80800 D34 -1.30700 0.00001 -0.00003 0.00018 0.00015 -1.30685 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-5.292628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5418 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5028 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3973 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.336 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0844 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5097 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0953 -DE/DX = 0.0 ! ! R13 R(5,9) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7928 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.6362 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.0618 -DE/DX = 0.0 ! ! A4 A(5,1,10) 111.3628 -DE/DX = 0.0 ! ! A5 A(5,1,11) 111.9095 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.0272 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.3798 -DE/DX = 0.0 ! ! A8 A(1,2,12) 111.128 -DE/DX = 0.0 ! ! A9 A(1,2,13) 110.3452 -DE/DX = 0.0 ! ! A10 A(3,2,12) 112.1649 -DE/DX = 0.0 ! ! A11 A(3,2,13) 112.9739 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.9139 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3942 -DE/DX = 0.0 ! ! A14 A(2,3,6) 122.1932 -DE/DX = 0.0 ! ! A15 A(4,3,6) 126.3656 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.2408 -DE/DX = 0.0 ! ! A17 A(3,4,7) 125.0811 -DE/DX = 0.0 ! ! A18 A(5,4,7) 122.6605 -DE/DX = 0.0 ! ! A19 A(1,5,4) 102.5914 -DE/DX = 0.0 ! ! A20 A(1,5,8) 113.2039 -DE/DX = 0.0 ! ! A21 A(1,5,9) 108.7059 -DE/DX = 0.0 ! ! A22 A(4,5,8) 113.6229 -DE/DX = 0.0 ! ! A23 A(4,5,9) 111.6568 -DE/DX = 0.0 ! ! A24 A(8,5,9) 107.0374 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -20.6682 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -141.1765 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 100.4026 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 98.4852 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -22.0231 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) -140.444 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -142.8796 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 96.6121 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -21.8088 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 20.1719 -DE/DX = 0.0 ! ! D11 D(2,1,5,8) 143.0246 -DE/DX = 0.0 ! ! D12 D(2,1,5,9) -98.1783 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) -96.4894 -DE/DX = 0.0 ! ! D14 D(10,1,5,8) 26.3632 -DE/DX = 0.0 ! ! D15 D(10,1,5,9) 145.1603 -DE/DX = 0.0 ! ! D16 D(11,1,5,4) 142.4808 -DE/DX = 0.0 ! ! D17 D(11,1,5,8) -94.6666 -DE/DX = 0.0 ! ! D18 D(11,1,5,9) 24.1305 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 13.6184 -DE/DX = 0.0 ! ! D20 D(1,2,3,6) -168.726 -DE/DX = 0.0 ! ! D21 D(12,2,3,4) 133.4184 -DE/DX = 0.0 ! ! D22 D(12,2,3,6) -48.926 -DE/DX = 0.0 ! ! D23 D(13,2,3,4) -105.6565 -DE/DX = 0.0 ! ! D24 D(13,2,3,6) 71.9991 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6132 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 177.892 -DE/DX = 0.0 ! ! D27 D(6,3,4,5) -178.1493 -DE/DX = 0.0 ! ! D28 D(6,3,4,7) 0.3559 -DE/DX = 0.0 ! ! D29 D(3,4,5,1) -12.5871 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) -135.1572 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 103.6615 -DE/DX = 0.0 ! ! D32 D(7,4,5,1) 168.8659 -DE/DX = 0.0 ! ! D33 D(7,4,5,8) 46.2958 -DE/DX = 0.0 ! ! D34 D(7,4,5,9) -74.8855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232003 -0.756570 0.297907 2 6 0 -0.578918 0.602313 -0.331583 3 6 0 0.718167 1.358250 -0.263823 4 6 0 1.741486 0.546172 0.016126 5 6 0 1.301058 -0.886401 0.197511 6 1 0 0.777958 2.422247 -0.464608 7 1 0 2.780595 0.852827 0.085040 8 1 0 1.750512 -1.376943 1.067591 9 1 0 1.545816 -1.499729 -0.679685 10 1 0 -0.563102 -0.732884 1.342373 11 9 0 -0.883795 -1.806906 -0.335997 12 9 0 -1.598914 1.240765 0.378749 13 1 0 -0.942320 0.465569 -1.359212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537261 0.000000 3 C 2.385545 1.502818 0.000000 4 C 2.381428 2.346983 1.336048 0.000000 5 C 1.541821 2.455712 2.364539 1.509683 0.000000 6 H 3.421451 2.273976 1.084426 2.163134 3.414555 7 H 3.422166 3.394505 2.151922 1.085603 2.286174 8 H 2.215320 3.361754 3.212426 2.191811 1.095299 9 H 2.160697 3.009028 3.004328 2.169827 1.097976 10 H 1.095946 2.141293 2.931614 2.950601 2.193027 11 F 1.389199 2.428438 3.548197 3.543031 2.430132 12 F 2.421637 1.397349 2.407398 3.431068 3.601043 13 H 2.178122 1.098535 2.180360 3.016764 3.046957 6 7 8 9 10 6 H 0.000000 7 H 2.603027 0.000000 8 H 4.210385 2.645440 0.000000 9 H 4.002219 2.764779 1.763505 0.000000 10 H 3.875368 3.908411 2.417256 3.020646 0.000000 11 F 4.545734 4.547440 3.015709 2.472951 2.018240 12 F 2.785080 4.406456 4.306455 4.303477 2.428326 13 H 2.754680 4.011973 4.066394 3.242679 2.979707 11 12 13 11 F 0.000000 12 F 3.211005 0.000000 13 H 2.492897 2.013095 0.000000 Stoichiometry C5H6F2 Framework group C1[X(C5H6F2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036463 0.794893 0.309107 2 6 0 0.762255 -0.347588 -0.338935 3 6 0 -0.184556 -1.512959 -0.276311 4 6 0 -1.426226 -1.116854 0.017592 5 6 0 -1.517624 0.376975 0.215753 6 1 0 0.132969 -2.527496 -0.490486 7 1 0 -2.289982 -1.770880 0.086217 8 1 0 -2.104347 0.668188 1.093610 9 1 0 -1.969688 0.874017 -0.652658 10 1 0 0.289861 0.878240 1.352018 11 9 0 0.198310 2.014325 -0.313582 12 9 0 1.947330 -0.593035 0.359589 13 1 0 1.046114 -0.080476 -1.365996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1711586 3.0924987 1.7119240 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67629 -24.67089 -10.26792 -10.26651 -10.20754 Alpha occ. eigenvalues -- -10.20301 -10.19816 -1.18523 -1.17521 -0.85925 Alpha occ. eigenvalues -- -0.72288 -0.71476 -0.59854 -0.56272 -0.52599 Alpha occ. eigenvalues -- -0.52049 -0.46410 -0.45316 -0.44180 -0.42924 Alpha occ. eigenvalues -- -0.41349 -0.39110 -0.37636 -0.33429 -0.33195 Alpha occ. eigenvalues -- -0.30970 -0.26697 Alpha virt. eigenvalues -- -0.00204 0.08778 0.09693 0.13768 0.14274 Alpha virt. eigenvalues -- 0.15590 0.15813 0.16211 0.18188 0.22743 Alpha virt. eigenvalues -- 0.25111 0.27061 0.33232 0.39083 0.51236 Alpha virt. eigenvalues -- 0.53280 0.54233 0.55986 0.57227 0.59072 Alpha virt. eigenvalues -- 0.60083 0.61049 0.64507 0.68250 0.69716 Alpha virt. eigenvalues -- 0.74277 0.74844 0.78578 0.80846 0.81939 Alpha virt. eigenvalues -- 0.84328 0.84661 0.86499 0.89636 0.92304 Alpha virt. eigenvalues -- 1.03416 1.05544 1.09732 1.16071 1.21208 Alpha virt. eigenvalues -- 1.26694 1.32984 1.34303 1.36792 1.38056 Alpha virt. eigenvalues -- 1.39848 1.44385 1.46032 1.51546 1.60167 Alpha virt. eigenvalues -- 1.63511 1.71255 1.72642 1.75552 1.77502 Alpha virt. eigenvalues -- 1.79169 1.81643 1.83506 1.88072 1.90084 Alpha virt. eigenvalues -- 1.90230 1.93277 1.96742 1.98546 2.00458 Alpha virt. eigenvalues -- 2.02429 2.06649 2.07569 2.13448 2.15430 Alpha virt. eigenvalues -- 2.18844 2.23206 2.26094 2.30437 2.34567 Alpha virt. eigenvalues -- 2.38439 2.39859 2.42333 2.43872 2.45668 Alpha virt. eigenvalues -- 2.53480 2.57680 2.59262 2.63765 2.65649 Alpha virt. eigenvalues -- 2.68701 2.71066 2.76606 2.77733 2.83640 Alpha virt. eigenvalues -- 2.89718 2.96335 3.06580 3.07503 3.13328 Alpha virt. eigenvalues -- 3.22986 3.25442 3.34032 3.40652 3.44515 Alpha virt. eigenvalues -- 3.63451 4.16417 4.22949 4.30299 4.37865 Alpha virt. eigenvalues -- 4.67854 4.73851 4.76494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782175 0.330365 -0.060825 -0.034775 0.286500 0.004333 2 C 0.330365 4.803681 0.283829 -0.014300 -0.094472 -0.036689 3 C -0.060825 0.283829 5.048346 0.595713 -0.026334 0.372635 4 C -0.034775 -0.014300 0.595713 4.929615 0.315923 -0.039839 5 C 0.286500 -0.094472 -0.026334 0.315923 5.156303 0.006117 6 H 0.004333 -0.036689 0.372635 -0.039839 0.006117 0.596282 7 H 0.003757 0.005266 -0.033866 0.368052 -0.040696 -0.003835 8 H -0.021955 0.005854 0.000525 -0.031730 0.369820 -0.000135 9 H -0.027211 -0.003180 -0.003404 -0.025422 0.358415 -0.000232 10 H 0.357964 -0.052850 0.002802 0.004270 -0.046485 -0.000361 11 F 0.247690 -0.025748 0.002888 0.001428 -0.032305 -0.000025 12 F -0.026800 0.240443 -0.029952 0.001543 0.003196 -0.000524 13 H -0.055063 0.359528 -0.052017 0.001709 0.004037 -0.001760 7 8 9 10 11 12 1 C 0.003757 -0.021955 -0.027211 0.357964 0.247690 -0.026800 2 C 0.005266 0.005854 -0.003180 -0.052850 -0.025748 0.240443 3 C -0.033866 0.000525 -0.003404 0.002802 0.002888 -0.029952 4 C 0.368052 -0.031730 -0.025422 0.004270 0.001428 0.001543 5 C -0.040696 0.369820 0.358415 -0.046485 -0.032305 0.003196 6 H -0.003835 -0.000135 -0.000232 -0.000361 -0.000025 -0.000524 7 H 0.603980 -0.000772 0.000021 -0.000360 -0.000026 -0.000033 8 H -0.000772 0.604030 -0.036508 -0.008121 0.001251 -0.000020 9 H 0.000021 -0.036508 0.593075 0.005514 0.002929 -0.000048 10 H -0.000360 -0.008121 0.005514 0.647361 -0.031356 0.002622 11 F -0.000026 0.001251 0.002929 -0.031356 9.156546 0.000294 12 F -0.000033 -0.000020 -0.000048 0.002622 0.000294 9.172278 13 H -0.000350 -0.000333 0.001687 0.006932 0.002581 -0.034964 13 1 C -0.055063 2 C 0.359528 3 C -0.052017 4 C 0.001709 5 C 0.004037 6 H -0.001760 7 H -0.000350 8 H -0.000333 9 H 0.001687 10 H 0.006932 11 F 0.002581 12 F -0.034964 13 H 0.660826 Mulliken atomic charges: 1 1 C 0.213846 2 C 0.198271 3 C -0.100339 4 C -0.072186 5 C -0.260020 6 H 0.104034 7 H 0.098863 8 H 0.118095 9 H 0.134365 10 H 0.112067 11 F -0.326148 12 F -0.328034 13 H 0.107186 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325913 2 C 0.305457 3 C 0.003694 4 C 0.026677 5 C -0.007560 11 F -0.326148 12 F -0.328034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 683.2459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1190 Y= -1.1392 Z= -0.1184 Tot= 2.4087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2035 YY= -41.1873 ZZ= -38.5861 XY= 0.5435 XZ= -1.5913 YZ= 1.8594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2112 YY= -1.1950 ZZ= 1.4062 XY= 0.5435 XZ= -1.5913 YZ= 1.8594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1561 YYY= -1.9935 ZZZ= 1.0334 XYY= 3.2417 XXY= 4.7002 XXZ= -1.0318 XZZ= 6.5499 YZZ= 6.3237 YYZ= 0.2923 XYZ= 1.3999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.1817 YYYY= -344.1603 ZZZZ= -73.9765 XXXY= 3.9029 XXXZ= 0.1529 YYYX= -6.1167 YYYZ= -0.0469 ZZZX= 3.1449 ZZZY= -6.0821 XXYY= -112.7085 XXZZ= -70.9871 YYZZ= -71.8037 XXYZ= -2.1569 YYXZ= 0.8358 ZZXY= -4.4265 N-N= 3.068178636823D+02 E-N=-1.539559061037D+03 KE= 3.906932889330D+02 1|1|UNPC-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|C5H6F2|AG3210|11-Mar-2013|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C,- 0.2320033861,-0.7565698743,0.297907046|C,-0.5789184371,0.6023134809,-0 .3315833617|C,0.7181666144,1.3582498142,-0.2638228956|C,1.7414862111,0 .5461724895,0.0161255707|C,1.301057523,-0.8864006397,0.1975109609|H,0. 7779576265,2.4222469976,-0.4646079997|H,2.7805948215,0.8528272155,0.08 50404272|H,1.7505119526,-1.3769432568,1.067591212|H,1.5458157529,-1.49 97285648,-0.6796851157|H,-0.5631021069,-0.7328844708,1.342373185|F,-0. 8837949687,-1.8069062895,-0.3359965115|F,-1.5989139814,1.2407645671,0. 3787490992|H,-0.9423196219,0.4655685311,-1.3592116167||Version=EM64W-G 09RevC.01|State=1-A|HF=-393.7976608|RMSD=4.099e-009|RMSF=1.017e-005|Di pole=0.9379916,0.1261482,-0.0482401|Quadrupole=0.0230336,-1.0200153,0. 9969817,0.0483577,0.6240365,-1.7373653|PG=C01 [X(C5H6F2)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:44:45 2013.