Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\mwt_ethane_fluorine_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Ethane with Fluorine Optimisation 6-31G (dp) -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.93443 0.44262 0. C -0.43418 0.44262 0. H -2.32976 -0.07972 -0.90492 H -2.32982 -0.07976 0.90486 H -0.03868 -0.60206 0.00006 H -0.03915 0.96516 -0.90498 H -0.03914 0.96525 0.90492 F -2.4119 1.70537 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,8) 1.35 estimate D2E/DX2 ! ! R5 R(2,5) 1.117 estimate D2E/DX2 ! ! R6 R(2,6) 1.1172 estimate D2E/DX2 ! ! R7 R(2,7) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7248 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7282 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.7128 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.191 estimate D2E/DX2 ! ! A6 A(4,1,8) 108.1922 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.7359 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.7071 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.7081 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.1971 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.1957 estimate D2E/DX2 ! ! A12 A(6,2,7) 108.1987 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0088 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 59.997 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 179.9866 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 59.9984 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -179.9958 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0063 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 179.9967 estimate D2E/DX2 ! ! D8 D(8,1,2,6) -59.9975 estimate D2E/DX2 ! ! D9 D(8,1,2,7) 59.992 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934426 0.442623 0.000000 2 6 0 -0.434176 0.442623 0.000000 3 1 0 -2.329762 -0.079719 -0.904922 4 1 0 -2.329821 -0.079764 0.904863 5 1 0 -0.038676 -0.602056 0.000060 6 1 0 -0.039154 0.965165 -0.904978 7 1 0 -0.039136 0.965247 0.904921 8 9 0 -2.411900 1.705365 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117146 2.164479 0.000000 4 H 1.117140 2.164517 1.809785 0.000000 5 H 2.164537 1.117038 2.518115 2.518095 0.000000 6 H 2.164276 1.117174 2.517671 3.100735 1.809772 7 H 2.164288 1.117173 3.100718 2.517794 1.809755 8 F 1.350000 2.346468 2.003037 2.003048 3.310043 6 7 8 6 H 0.000000 7 H 1.809899 0.000000 8 F 2.645147 2.645121 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.126572 0.527131 -0.000002 2 6 0 1.180129 -0.209947 -0.000002 3 1 0 -0.214277 1.176315 0.904920 4 1 0 -0.214306 1.176383 -0.904865 5 1 0 2.037859 0.505647 -0.000062 6 1 0 1.267462 -0.859150 0.904976 7 1 0 1.267437 -0.859230 -0.904923 8 9 0 -1.162835 -0.338119 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7895667 9.5495305 8.4150493 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.7355517016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.75D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -179.060838966 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66852 -10.25767 -10.18856 -1.18910 -0.75744 Alpha occ. eigenvalues -- -0.61940 -0.49324 -0.49136 -0.44939 -0.38814 Alpha occ. eigenvalues -- -0.38626 -0.32625 -0.31691 Alpha virt. eigenvalues -- 0.09848 0.12957 0.14012 0.15346 0.18574 Alpha virt. eigenvalues -- 0.18581 0.24289 0.50579 0.54599 0.54981 Alpha virt. eigenvalues -- 0.59191 0.64211 0.64980 0.80415 0.81693 Alpha virt. eigenvalues -- 0.85745 0.87576 0.89713 0.96522 1.13555 Alpha virt. eigenvalues -- 1.22752 1.23393 1.37630 1.39948 1.42128 Alpha virt. eigenvalues -- 1.64639 1.66503 1.77420 1.80388 1.91858 Alpha virt. eigenvalues -- 1.95951 2.01020 2.01872 2.02230 2.03216 Alpha virt. eigenvalues -- 2.04164 2.08124 2.23730 2.25653 2.32928 Alpha virt. eigenvalues -- 2.45263 2.45309 2.65607 2.73507 2.73800 Alpha virt. eigenvalues -- 2.76345 2.86931 2.87662 3.05829 3.11249 Alpha virt. eigenvalues -- 3.23025 3.33628 3.41818 3.47637 4.21434 Alpha virt. eigenvalues -- 4.32989 4.57568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561026 0.358616 0.370895 0.370897 -0.019760 -0.030211 2 C 0.358616 5.025427 -0.049995 -0.049994 0.345009 0.378164 3 H 0.370895 -0.049995 0.689551 -0.054694 0.000953 -0.008448 4 H 0.370897 -0.049994 -0.054694 0.689542 0.000952 0.006121 5 H -0.019760 0.345009 0.000953 0.000952 0.621372 -0.026876 6 H -0.030211 0.378164 -0.008448 0.006121 -0.026876 0.595398 7 H -0.030212 0.378161 0.006121 -0.008445 -0.026877 -0.032630 8 F 0.270946 -0.041490 -0.035027 -0.035025 0.002500 0.001138 7 8 1 C -0.030212 0.270946 2 C 0.378161 -0.041490 3 H 0.006121 -0.035027 4 H -0.008445 -0.035025 5 H -0.026877 0.002500 6 H -0.032630 0.001138 7 H 0.595399 0.001138 8 F 0.001138 9.138429 Mulliken charges: 1 1 C 0.147803 2 C -0.343897 3 H 0.080643 4 H 0.080646 5 H 0.102727 6 H 0.117344 7 H 0.117344 8 F -0.302609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309091 2 C -0.006482 8 F -0.302609 Electronic spatial extent (au): = 180.5705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2749 Y= 0.8151 Z= 0.0000 Tot= 1.5132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0143 YY= -18.2931 ZZ= -18.1277 XY= -0.5348 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2026 YY= 0.5186 ZZ= 0.6840 XY= -0.5348 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7256 YYY= -2.4424 ZZZ= 0.0001 XYY= -2.8973 XXY= 0.0435 XXZ= -0.0001 XZZ= -3.1368 YZZ= -1.0611 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.3555 YYYY= -50.8328 ZZZZ= -30.9222 XXXY= 5.1811 XXXZ= -0.0002 YYYX= 3.5045 YYYZ= -0.0001 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -30.0222 XXZZ= -27.6696 YYZZ= -12.4077 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0963 N-N= 7.973555170163D+01 E-N=-5.806776090408D+02 KE= 1.776142322859D+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 -0.006562659 -0.035639777 -0.000008716 2 6 0.023202482 0.000393040 0.000002473 3 1 0.003543746 0.002834972 0.009346151 4 1 0.003546451 0.002836770 -0.009341526 5 1 -0.004703191 0.012737026 -0.000002342 6 1 -0.004421357 -0.006474913 0.011489574 7 1 -0.004422716 -0.006474549 -0.011487432 8 9 -0.010182755 0.029787431 0.000001817 ------------------------------------------------------------------- Cartesian Forces: Max 0.035639777 RMS 0.012298140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031463498 RMS 0.008175138 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00763 0.05838 0.05839 0.05841 0.06102 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22311 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31866 0.32351 0.55021 RFO step: Lambda=-4.59431074D-03 EMin= 7.62640418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02085104 RMS(Int)= 0.00012926 Iteration 2 RMS(Cart)= 0.00008591 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.00966 0.00000 0.02943 0.02943 2.86449 R2 2.11110 -0.01015 0.00000 -0.03141 -0.03141 2.07969 R3 2.11109 -0.01015 0.00000 -0.03140 -0.03140 2.07969 R4 2.55113 0.03146 0.00000 0.05671 0.05671 2.60784 R5 2.11090 -0.01358 0.00000 -0.04200 -0.04200 2.06889 R6 2.11115 -0.01390 0.00000 -0.04302 -0.04302 2.06814 R7 2.11115 -0.01390 0.00000 -0.04301 -0.04301 2.06814 A1 1.93251 0.00007 0.00000 -0.00221 -0.00224 1.93027 A2 1.93257 0.00007 0.00000 -0.00226 -0.00230 1.93027 A3 1.93230 -0.00127 0.00000 -0.00191 -0.00191 1.93040 A4 1.88832 -0.00131 0.00000 -0.01766 -0.01773 1.87060 A5 1.88829 0.00125 0.00000 0.01218 0.01218 1.90047 A6 1.88831 0.00125 0.00000 0.01215 0.01215 1.90046 A7 1.93271 -0.00007 0.00000 -0.00044 -0.00044 1.93227 A8 1.93220 0.00062 0.00000 0.00380 0.00379 1.93600 A9 1.93222 0.00062 0.00000 0.00378 0.00378 1.93600 A10 1.88840 -0.00029 0.00000 -0.00180 -0.00180 1.88660 A11 1.88837 -0.00029 0.00000 -0.00178 -0.00178 1.88659 A12 1.88842 -0.00064 0.00000 -0.00388 -0.00389 1.88453 D1 -1.04735 0.00078 0.00000 0.01258 0.01256 -1.03479 D2 1.04715 0.00078 0.00000 0.01252 0.01250 1.05965 D3 3.14136 0.00078 0.00000 0.01262 0.01260 -3.12923 D4 1.04717 -0.00078 0.00000 -0.01250 -0.01248 1.03468 D5 -3.14152 -0.00078 0.00000 -0.01256 -0.01254 3.12912 D6 -1.04731 -0.00077 0.00000 -0.01246 -0.01244 -1.05975 D7 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D8 -1.04715 0.00000 0.00000 -0.00005 -0.00006 -1.04721 D9 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 Item Value Threshold Converged? Maximum Force 0.031463 0.000015 NO RMS Force 0.008175 0.000010 NO Maximum Displacement 0.047904 0.000060 NO RMS Displacement 0.020835 0.000040 NO Predicted change in Energy=-2.327119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941133 0.439469 -0.000015 2 6 0 -0.425312 0.441011 -0.000001 3 1 0 -2.327735 -0.087081 -0.885699 4 1 0 -2.327754 -0.087097 0.885649 5 1 0 -0.037091 -0.582658 0.000047 6 1 0 -0.034971 0.952528 -0.885281 7 1 0 -0.034983 0.952599 0.885244 8 9 0 -2.428074 1.730715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515822 0.000000 3 H 1.100524 2.163922 0.000000 4 H 1.100522 2.163923 1.771349 0.000000 5 H 2.161046 1.094812 2.505433 2.505396 0.000000 6 H 2.163418 1.094411 2.517450 3.077965 1.772175 7 H 2.163422 1.094412 3.077968 2.517493 1.772171 8 F 1.380010 2.382099 2.024578 2.024569 3.326935 6 7 8 6 H 0.000000 7 H 1.770524 0.000000 8 F 2.667627 2.667585 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.119514 0.537831 0.000009 2 6 0 1.194409 -0.218028 -0.000004 3 1 0 -0.192721 1.186951 0.885694 4 1 0 -0.192730 1.186974 -0.885655 5 1 0 2.040663 0.476570 -0.000052 6 1 0 1.278341 -0.855971 0.885275 7 1 0 1.278296 -0.856027 -0.885249 8 9 0 -1.184580 -0.339702 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 36.6058683 9.3299775 8.1973291 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.1704636329 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.03D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_ethane_fluorine_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000002 0.000000 0.002900 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -179.063331804 A.U. after 11 cycles NFock= 11 Conv=0.77D-09 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002037840 -0.012300229 0.000000302 2 6 0.002218973 0.002106809 0.000000229 3 1 -0.000075055 0.002193833 0.000430337 4 1 -0.000074994 0.002192726 -0.000429238 5 1 -0.000841239 -0.000360940 -0.000000618 6 1 -0.000588471 -0.000034866 -0.000074175 7 1 -0.000589675 -0.000035105 0.000074049 8 9 -0.002087378 0.006237772 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.012300229 RMS 0.003025068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006572933 RMS 0.001453972 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.33D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4382D-01 Trust test= 1.07D+00 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05806 0.05818 0.05824 0.06442 Eigenvalues --- 0.15923 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.22157 0.30755 0.31852 0.31855 0.31861 Eigenvalues --- 0.32274 0.33285 0.48998 RFO step: Lambda=-2.30980841D-04 EMin= 7.62640413D-03 Quartic linear search produced a step of 0.09061. Iteration 1 RMS(Cart)= 0.00506381 RMS(Int)= 0.00008222 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00005773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86449 0.00020 0.00267 -0.00052 0.00215 2.86664 R2 2.07969 -0.00137 -0.00285 -0.00341 -0.00626 2.07343 R3 2.07969 -0.00137 -0.00285 -0.00341 -0.00625 2.07343 R4 2.60784 0.00657 0.00514 0.01077 0.01590 2.62374 R5 2.06889 0.00004 -0.00381 0.00184 -0.00197 2.06693 R6 2.06814 -0.00017 -0.00390 0.00118 -0.00272 2.06542 R7 2.06814 -0.00017 -0.00390 0.00118 -0.00272 2.06542 A1 1.93027 0.00107 -0.00020 0.00962 0.00931 1.93958 A2 1.93027 0.00107 -0.00021 0.00962 0.00931 1.93958 A3 1.93040 -0.00126 -0.00017 -0.01027 -0.01043 1.91997 A4 1.87060 0.00028 -0.00161 0.01458 0.01275 1.88335 A5 1.90047 -0.00058 0.00110 -0.01172 -0.01060 1.88987 A6 1.90046 -0.00058 0.00110 -0.01170 -0.01058 1.88988 A7 1.93227 -0.00110 -0.00004 -0.00810 -0.00816 1.92411 A8 1.93600 -0.00046 0.00034 -0.00296 -0.00262 1.93337 A9 1.93600 -0.00046 0.00034 -0.00297 -0.00263 1.93337 A10 1.88660 0.00075 -0.00016 0.00460 0.00442 1.89102 A11 1.88659 0.00075 -0.00016 0.00460 0.00443 1.89102 A12 1.88453 0.00061 -0.00035 0.00552 0.00517 1.88970 D1 -1.03479 -0.00085 0.00114 -0.01512 -0.01404 -1.04883 D2 1.05965 -0.00093 0.00113 -0.01663 -0.01556 1.04409 D3 -3.12923 -0.00077 0.00114 -0.01360 -0.01253 3.14143 D4 1.03468 0.00085 -0.00113 0.01515 0.01408 1.04877 D5 3.12912 0.00077 -0.00114 0.01364 0.01257 -3.14149 D6 -1.05975 0.00093 -0.00113 0.01667 0.01560 -1.04415 D7 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D8 -1.04721 -0.00008 -0.00001 -0.00149 -0.00149 -1.04870 D9 1.04710 0.00008 0.00000 0.00154 0.00154 1.04864 Item Value Threshold Converged? Maximum Force 0.006573 0.000015 NO RMS Force 0.001454 0.000010 NO Maximum Displacement 0.018652 0.000060 NO RMS Displacement 0.005059 0.000040 NO Predicted change in Energy=-1.339731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938787 0.429599 -0.000013 2 6 0 -0.421872 0.441204 -0.000002 3 1 0 -2.330394 -0.083710 -0.887163 4 1 0 -2.330407 -0.083714 0.887130 5 1 0 -0.035582 -0.582082 0.000032 6 1 0 -0.038114 0.953784 -0.885767 7 1 0 -0.038134 0.953834 0.885743 8 9 0 -2.423762 1.730570 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516960 0.000000 3 H 1.097213 2.169112 0.000000 4 H 1.097214 2.169113 1.774293 0.000000 5 H 2.155386 1.093771 2.510309 2.510286 0.000000 6 H 2.161456 1.092972 2.516137 3.078015 1.773001 7 H 2.161450 1.092972 3.078010 2.516153 1.773000 8 F 1.388426 2.381182 2.021721 2.021725 3.324419 6 7 8 6 H 0.000000 7 H 1.771510 0.000000 8 F 2.660690 2.660660 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.115476 0.544818 0.000003 2 6 0 1.194169 -0.220687 -0.000008 3 1 0 -0.199432 1.184968 0.887153 4 1 0 -0.199442 1.184979 -0.887140 5 1 0 2.038756 0.474302 -0.000042 6 1 0 1.271683 -0.856296 0.885757 7 1 0 1.271640 -0.856329 -0.885753 8 9 0 -1.183930 -0.341823 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 36.2716490 9.3418838 8.1914650 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.0829243455 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_ethane_fluorine_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.063494883 A.U. after 10 cycles NFock= 10 Conv=0.18D-09 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001717055 -0.003099520 -0.000000510 2 6 -0.000751851 0.000166517 0.000000380 3 1 -0.000065717 0.000250426 -0.000442715 4 1 -0.000065532 0.000251133 0.000442690 5 1 0.000361101 -0.000758861 -0.000000114 6 1 -0.000104477 0.000258580 -0.000551202 7 1 -0.000104159 0.000258408 0.000551301 8 9 -0.000986420 0.002673316 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099520 RMS 0.000984542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002849340 RMS 0.000619403 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-04 DEPred=-1.34D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 5.7824D-01 1.4605D-01 Trust test= 1.22D+00 RLast= 4.87D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05546 0.05885 0.05888 0.05900 Eigenvalues --- 0.15297 0.16000 0.16000 0.16000 0.16821 Eigenvalues --- 0.22197 0.30889 0.31852 0.31855 0.31934 Eigenvalues --- 0.32276 0.36296 0.40268 RFO step: Lambda=-2.50045781D-05 EMin= 7.62640318D-03 Quartic linear search produced a step of 0.30781. Iteration 1 RMS(Cart)= 0.00317847 RMS(Int)= 0.00002344 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86664 -0.00060 0.00066 -0.00222 -0.00156 2.86508 R2 2.07343 0.00026 -0.00193 0.00171 -0.00022 2.07321 R3 2.07343 0.00026 -0.00192 0.00170 -0.00022 2.07321 R4 2.62374 0.00285 0.00490 0.00457 0.00947 2.63321 R5 2.06693 0.00084 -0.00061 0.00291 0.00231 2.06923 R6 2.06542 0.00053 -0.00084 0.00181 0.00097 2.06639 R7 2.06542 0.00053 -0.00084 0.00181 0.00097 2.06639 A1 1.93958 0.00002 0.00287 -0.00112 0.00171 1.94129 A2 1.93958 0.00002 0.00287 -0.00112 0.00170 1.94129 A3 1.91997 -0.00012 -0.00321 0.00026 -0.00295 1.91702 A4 1.88335 0.00027 0.00393 0.00236 0.00621 1.88956 A5 1.88987 -0.00010 -0.00326 -0.00015 -0.00340 1.88647 A6 1.88988 -0.00010 -0.00326 -0.00016 -0.00341 1.88647 A7 1.92411 0.00025 -0.00251 0.00404 0.00152 1.92563 A8 1.93337 -0.00040 -0.00081 -0.00277 -0.00358 1.92980 A9 1.93337 -0.00040 -0.00081 -0.00276 -0.00357 1.92979 A10 1.89102 0.00010 0.00136 0.00020 0.00156 1.89258 A11 1.89102 0.00010 0.00136 0.00020 0.00156 1.89258 A12 1.88970 0.00036 0.00159 0.00115 0.00273 1.89244 D1 -1.04883 -0.00019 -0.00432 -0.00073 -0.00507 -1.05391 D2 1.04409 -0.00015 -0.00479 0.00037 -0.00444 1.03965 D3 3.14143 -0.00022 -0.00386 -0.00183 -0.00570 3.13573 D4 1.04877 0.00019 0.00433 0.00076 0.00511 1.05388 D5 -3.14149 0.00022 0.00387 0.00185 0.00574 -3.13575 D6 -1.04415 0.00015 0.00480 -0.00034 0.00448 -1.03967 D7 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D8 -1.04870 0.00004 -0.00046 0.00110 0.00064 -1.04805 D9 1.04864 -0.00004 0.00047 -0.00109 -0.00062 1.04803 Item Value Threshold Converged? Maximum Force 0.002849 0.000015 NO RMS Force 0.000619 0.000010 NO Maximum Displacement 0.006930 0.000060 NO RMS Displacement 0.003182 0.000040 NO Predicted change in Energy=-2.173772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937531 0.426452 -0.000014 2 6 0 -0.421452 0.439813 -0.000001 3 1 0 -2.330287 -0.082422 -0.889065 4 1 0 -2.330298 -0.082410 0.889039 5 1 0 -0.031984 -0.583574 0.000023 6 1 0 -0.041781 0.954303 -0.887054 7 1 0 -0.041800 0.954337 0.887040 8 9 0 -2.421920 1.732986 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516137 0.000000 3 H 1.097097 2.169519 0.000000 4 H 1.097097 2.169516 1.778104 0.000000 5 H 2.156678 1.094992 2.514721 2.514708 0.000000 6 H 2.158549 1.093486 2.512382 3.076782 1.775405 7 H 2.158546 1.093486 3.076782 2.512383 1.775406 8 F 1.393436 2.382051 2.023486 2.023485 3.328399 6 7 8 6 H 0.000000 7 H 1.774094 0.000000 8 F 2.656733 2.656718 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.112271 0.547537 0.000001 2 6 0 1.193832 -0.222376 -0.000012 3 1 0 -0.197823 1.184633 0.889052 4 1 0 -0.197839 1.184628 -0.889052 5 1 0 2.042975 0.468973 -0.000035 6 1 0 1.265246 -0.857789 0.887041 7 1 0 1.265212 -0.857809 -0.887053 8 9 0 -1.185238 -0.341511 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1391949 9.3356880 8.1829636 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.0061866586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_ethane_fluorine_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000875 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.063517418 A.U. after 10 cycles NFock= 10 Conv=0.16D-09 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441151 -0.000101887 0.000000350 2 6 -0.000547830 -0.000032209 -0.000000041 3 1 -0.000132401 -0.000015167 -0.000082111 4 1 -0.000132603 -0.000015222 0.000082064 5 1 0.000089177 0.000027365 -0.000000024 6 1 0.000124741 0.000054900 -0.000090740 7 1 0.000124814 0.000054713 0.000090680 8 9 0.000032952 0.000027508 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547830 RMS 0.000160643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208138 RMS 0.000090521 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.25D-05 DEPred=-2.17D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.7824D-01 5.8007D-02 Trust test= 1.04D+00 RLast= 1.93D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00763 0.05256 0.05893 0.05912 0.05936 Eigenvalues --- 0.15423 0.16000 0.16000 0.16520 0.16965 Eigenvalues --- 0.21899 0.31094 0.31852 0.31855 0.31951 Eigenvalues --- 0.32361 0.32788 0.40708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.95862445D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03160 -0.03160 Iteration 1 RMS(Cart)= 0.00060899 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86508 -0.00021 -0.00005 -0.00061 -0.00066 2.86442 R2 2.07321 0.00012 -0.00001 0.00036 0.00035 2.07356 R3 2.07321 0.00012 -0.00001 0.00036 0.00035 2.07356 R4 2.63321 0.00001 0.00030 0.00003 0.00033 2.63354 R5 2.06923 0.00001 0.00007 -0.00005 0.00002 2.06926 R6 2.06639 0.00014 0.00003 0.00040 0.00043 2.06682 R7 2.06639 0.00014 0.00003 0.00040 0.00043 2.06682 A1 1.94129 0.00013 0.00005 0.00088 0.00094 1.94223 A2 1.94129 0.00014 0.00005 0.00089 0.00094 1.94223 A3 1.91702 -0.00013 -0.00009 -0.00073 -0.00082 1.91620 A4 1.88956 -0.00009 0.00020 -0.00025 -0.00005 1.88950 A5 1.88647 -0.00003 -0.00011 -0.00043 -0.00054 1.88593 A6 1.88647 -0.00003 -0.00011 -0.00043 -0.00054 1.88593 A7 1.92563 0.00010 0.00005 0.00067 0.00072 1.92635 A8 1.92980 0.00008 -0.00011 0.00051 0.00039 1.93019 A9 1.92979 0.00008 -0.00011 0.00051 0.00039 1.93019 A10 1.89258 -0.00009 0.00005 -0.00057 -0.00052 1.89205 A11 1.89258 -0.00009 0.00005 -0.00057 -0.00053 1.89205 A12 1.89244 -0.00008 0.00009 -0.00060 -0.00051 1.89192 D1 -1.05391 -0.00003 -0.00016 -0.00044 -0.00060 -1.05451 D2 1.03965 -0.00003 -0.00014 -0.00040 -0.00054 1.03911 D3 3.13573 -0.00004 -0.00018 -0.00049 -0.00067 3.13506 D4 1.05388 0.00003 0.00016 0.00045 0.00061 1.05449 D5 -3.13575 0.00004 0.00018 0.00050 0.00068 -3.13507 D6 -1.03967 0.00003 0.00014 0.00040 0.00055 -1.03912 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -1.04805 0.00000 0.00002 0.00005 0.00007 -1.04798 D9 1.04803 0.00000 -0.00002 -0.00004 -0.00006 1.04797 Item Value Threshold Converged? Maximum Force 0.000208 0.000015 NO RMS Force 0.000091 0.000010 NO Maximum Displacement 0.001489 0.000060 NO RMS Displacement 0.000609 0.000040 NO Predicted change in Energy=-5.718216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937424 0.425956 -0.000013 2 6 0 -0.421700 0.439750 -0.000001 3 1 0 -2.331065 -0.082403 -0.889196 4 1 0 -2.331079 -0.082388 0.889174 5 1 0 -0.031196 -0.583256 0.000020 6 1 0 -0.041696 0.954444 -0.887072 7 1 0 -0.041713 0.954472 0.887061 8 9 0 -2.421179 1.732909 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515786 0.000000 3 H 1.097283 2.170020 0.000000 4 H 1.097283 2.170020 1.778370 0.000000 5 H 2.156899 1.095004 2.516139 2.516133 0.000000 6 H 2.158693 1.093713 2.513218 3.077554 1.775264 7 H 2.158691 1.093713 3.077553 2.513221 1.775264 8 F 1.393608 2.381213 2.023388 2.023389 3.328158 6 7 8 6 H 0.000000 7 H 1.774133 0.000000 8 F 2.656086 2.656077 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.112164 0.547901 -0.000001 2 6 0 1.193407 -0.222223 -0.000013 3 1 0 -0.198734 1.184995 0.889183 4 1 0 -0.198753 1.184988 -0.889187 5 1 0 2.043264 0.468268 -0.000033 6 1 0 1.264999 -0.857980 0.887059 7 1 0 1.264970 -0.857997 -0.887075 8 9 0 -1.184800 -0.341816 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1140857 9.3408503 8.1857856 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.0082668196 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_ethane_fluorine_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.063518075 A.U. after 8 cycles NFock= 8 Conv=0.63D-09 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127622 0.000030035 -0.000000108 2 6 -0.000175149 -0.000027011 0.000000077 3 1 -0.000010101 -0.000012949 0.000013502 4 1 -0.000010122 -0.000012798 -0.000013500 5 1 0.000042790 0.000004835 -0.000000025 6 1 0.000013583 0.000000831 0.000005131 7 1 0.000013707 0.000000771 -0.000005110 8 9 -0.000002330 0.000016286 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175149 RMS 0.000046569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105221 RMS 0.000025270 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.57D-07 DEPred=-5.72D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.84D-03 DXMaxT set to 3.44D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00763 0.05398 0.05887 0.05914 0.06107 Eigenvalues --- 0.13423 0.15592 0.16000 0.16000 0.17524 Eigenvalues --- 0.21743 0.29817 0.31448 0.31852 0.31855 Eigenvalues --- 0.32657 0.34243 0.40996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.14879560D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17769 -0.17960 0.00191 Iteration 1 RMS(Cart)= 0.00017225 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86442 -0.00011 -0.00011 -0.00031 -0.00042 2.86400 R2 2.07356 0.00000 0.00006 -0.00005 0.00001 2.07358 R3 2.07356 0.00000 0.00006 -0.00005 0.00001 2.07358 R4 2.63354 0.00002 0.00004 0.00002 0.00006 2.63360 R5 2.06926 0.00001 0.00000 0.00005 0.00005 2.06931 R6 2.06682 0.00000 0.00007 -0.00004 0.00004 2.06685 R7 2.06682 0.00000 0.00007 -0.00004 0.00004 2.06686 A1 1.94223 0.00001 0.00016 -0.00001 0.00015 1.94238 A2 1.94223 0.00001 0.00016 -0.00002 0.00015 1.94238 A3 1.91620 -0.00001 -0.00014 0.00006 -0.00008 1.91612 A4 1.88950 -0.00002 -0.00002 -0.00019 -0.00022 1.88929 A5 1.88593 0.00000 -0.00009 0.00008 -0.00001 1.88592 A6 1.88593 0.00000 -0.00009 0.00008 -0.00001 1.88592 A7 1.92635 0.00006 0.00013 0.00036 0.00048 1.92683 A8 1.93019 0.00001 0.00008 -0.00004 0.00004 1.93023 A9 1.93019 0.00001 0.00008 -0.00003 0.00004 1.93023 A10 1.89205 -0.00003 -0.00010 -0.00009 -0.00018 1.89187 A11 1.89205 -0.00003 -0.00010 -0.00009 -0.00018 1.89187 A12 1.89192 -0.00002 -0.00010 -0.00012 -0.00022 1.89170 D1 -1.05451 0.00001 -0.00010 0.00014 0.00004 -1.05447 D2 1.03911 0.00001 -0.00009 0.00024 0.00015 1.03926 D3 3.13506 0.00000 -0.00011 0.00004 -0.00007 3.13499 D4 1.05449 -0.00001 0.00010 -0.00013 -0.00003 1.05446 D5 -3.13507 0.00000 0.00011 -0.00003 0.00008 -3.13499 D6 -1.03912 -0.00001 0.00009 -0.00023 -0.00014 -1.03927 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04798 0.00001 0.00001 0.00010 0.00011 -1.04787 D9 1.04797 -0.00001 -0.00001 -0.00010 -0.00011 1.04786 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.000568 0.000060 NO RMS Displacement 0.000172 0.000040 NO Predicted change in Energy=-5.072237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937361 0.425935 -0.000013 2 6 0 -0.421861 0.439666 0.000000 3 1 0 -2.331176 -0.082416 -0.889131 4 1 0 -2.331190 -0.082398 0.889110 5 1 0 -0.030896 -0.583192 0.000018 6 1 0 -0.041788 0.954446 -0.887017 7 1 0 -0.041804 0.954471 0.887007 8 9 0 -2.420977 1.732974 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 H 1.097289 2.169933 0.000000 4 H 1.097289 2.169933 1.778241 0.000000 5 H 2.157069 1.095030 2.516476 2.516473 0.000000 6 H 2.158540 1.093733 2.513242 3.077504 1.775184 7 H 2.158539 1.093733 3.077504 2.513243 1.775184 8 F 1.393641 2.380989 2.023414 2.023414 3.328229 6 7 8 6 H 0.000000 7 H 1.774024 0.000000 8 F 2.655821 2.655817 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.112075 0.547922 -0.000001 2 6 0 1.193248 -0.222183 -0.000013 3 1 0 -0.198727 1.185106 0.889117 4 1 0 -0.198748 1.185097 -0.889124 5 1 0 2.043507 0.467853 -0.000032 6 1 0 1.264784 -0.858058 0.887003 7 1 0 1.264757 -0.858072 -0.887021 8 9 0 -1.184734 -0.341818 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1140806 9.3422624 8.1867565 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.0110528080 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "H:\Inorganic Computational\mwt_ethane_fluorine_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -179.063518129 A.U. after 7 cycles NFock= 7 Conv=0.38D-09 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005214 0.000009144 0.000000009 2 6 -0.000008444 -0.000006310 0.000000025 3 1 -0.000000231 -0.000004330 0.000004429 4 1 -0.000000251 -0.000004315 -0.000004411 5 1 0.000001113 0.000007459 -0.000000024 6 1 0.000001303 -0.000002287 0.000005199 7 1 0.000001310 -0.000002324 -0.000005203 8 9 -0.000000012 0.000002964 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009144 RMS 0.000004244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006706 RMS 0.000003022 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.42D-08 DEPred=-5.07D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.45D-04 DXMaxT set to 3.44D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00763 0.05407 0.05884 0.05895 0.05914 Eigenvalues --- 0.12619 0.15555 0.16000 0.16000 0.17543 Eigenvalues --- 0.21670 0.29947 0.31584 0.31852 0.31855 Eigenvalues --- 0.33231 0.33890 0.41059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11402 -0.12898 0.01194 0.00302 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 0.00000 -0.00003 0.00001 -0.00002 2.86397 R2 2.07358 0.00000 0.00000 0.00000 0.00000 2.07357 R3 2.07358 0.00000 0.00000 0.00000 0.00000 2.07357 R4 2.63360 0.00000 -0.00003 0.00002 -0.00001 2.63359 R5 2.06931 -0.00001 0.00000 -0.00002 -0.00002 2.06929 R6 2.06685 0.00000 -0.00001 -0.00001 -0.00001 2.06684 R7 2.06686 0.00000 -0.00001 -0.00001 -0.00001 2.06684 A1 1.94238 0.00000 0.00000 0.00000 0.00000 1.94238 A2 1.94238 0.00000 0.00000 0.00000 0.00000 1.94238 A3 1.91612 0.00000 0.00001 0.00000 0.00001 1.91613 A4 1.88929 0.00000 -0.00004 -0.00002 -0.00006 1.88922 A5 1.88592 0.00000 0.00002 0.00001 0.00003 1.88595 A6 1.88592 0.00000 0.00002 0.00001 0.00003 1.88595 A7 1.92683 0.00000 0.00004 0.00000 0.00004 1.92687 A8 1.93023 0.00000 0.00001 0.00001 0.00002 1.93025 A9 1.93023 0.00000 0.00001 0.00001 0.00002 1.93025 A10 1.89187 0.00000 -0.00002 -0.00001 -0.00002 1.89185 A11 1.89187 0.00000 -0.00002 -0.00001 -0.00002 1.89185 A12 1.89170 0.00000 -0.00003 -0.00001 -0.00004 1.89167 D1 -1.05447 0.00000 0.00003 0.00001 0.00004 -1.05443 D2 1.03926 0.00000 0.00004 0.00001 0.00005 1.03931 D3 3.13499 0.00000 0.00002 0.00001 0.00003 3.13502 D4 1.05446 0.00000 -0.00003 -0.00001 -0.00004 1.05442 D5 -3.13499 0.00000 -0.00002 -0.00001 -0.00003 -3.13502 D6 -1.03927 0.00000 -0.00004 -0.00001 -0.00005 -1.03931 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04787 0.00000 0.00001 0.00000 0.00001 -1.04786 D9 1.04786 0.00000 -0.00001 0.00000 -0.00001 1.04785 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-9.256399D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0973 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,8) 1.3936 -DE/DX = 0.0 ! ! R5 R(2,5) 1.095 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.2899 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.7858 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2483 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.0554 -DE/DX = 0.0 ! ! A6 A(4,1,8) 108.0554 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.3992 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.594 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.5939 -DE/DX = 0.0 ! ! A10 A(5,2,6) 108.3962 -DE/DX = 0.0 ! ! A11 A(5,2,7) 108.3962 -DE/DX = 0.0 ! ! A12 A(6,2,7) 108.3866 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -60.4167 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 59.5451 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 179.6215 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 60.4162 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -179.622 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -59.5456 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 179.9997 -DE/DX = 0.0 ! ! D8 D(8,1,2,6) -60.0384 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 60.038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937361 0.425935 -0.000013 2 6 0 -0.421861 0.439666 0.000000 3 1 0 -2.331176 -0.082416 -0.889131 4 1 0 -2.331190 -0.082398 0.889110 5 1 0 -0.030896 -0.583192 0.000018 6 1 0 -0.041788 0.954446 -0.887017 7 1 0 -0.041804 0.954471 0.887007 8 9 0 -2.420977 1.732974 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 H 1.097289 2.169933 0.000000 4 H 1.097289 2.169933 1.778241 0.000000 5 H 2.157069 1.095030 2.516476 2.516473 0.000000 6 H 2.158540 1.093733 2.513242 3.077504 1.775184 7 H 2.158539 1.093733 3.077504 2.513243 1.775184 8 F 1.393641 2.380989 2.023414 2.023414 3.328229 6 7 8 6 H 0.000000 7 H 1.774024 0.000000 8 F 2.655821 2.655817 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 -0.112075 0.547922 -0.000001 2 6 0 1.193248 -0.222183 -0.000013 3 1 0 -0.198727 1.185106 0.889117 4 1 0 -0.198748 1.185097 -0.889124 5 1 0 2.043507 0.467853 -0.000032 6 1 0 1.264784 -0.858058 0.887003 7 1 0 1.264757 -0.858072 -0.887021 8 9 0 -1.184734 -0.341818 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1140806 9.3422624 8.1867565 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66160 -10.25660 -10.18431 -1.16772 -0.75961 Alpha occ. eigenvalues -- -0.62464 -0.48635 -0.48427 -0.43944 -0.39024 Alpha occ. eigenvalues -- -0.38853 -0.32613 -0.32139 Alpha virt. eigenvalues -- 0.10206 0.12540 0.14747 0.15401 0.17703 Alpha virt. eigenvalues -- 0.18840 0.23533 0.50686 0.53615 0.54012 Alpha virt. eigenvalues -- 0.58423 0.63615 0.64950 0.81607 0.82860 Alpha virt. eigenvalues -- 0.86927 0.88224 0.91375 0.97118 1.14310 Alpha virt. eigenvalues -- 1.22483 1.22844 1.37774 1.40113 1.42283 Alpha virt. eigenvalues -- 1.64030 1.65474 1.78088 1.82562 1.89136 Alpha virt. eigenvalues -- 1.95109 2.00077 2.00348 2.03797 2.04648 Alpha virt. eigenvalues -- 2.06595 2.09814 2.22929 2.26080 2.32261 Alpha virt. eigenvalues -- 2.45021 2.46304 2.66940 2.74176 2.75259 Alpha virt. eigenvalues -- 2.79363 2.88482 2.89319 3.03763 3.17069 Alpha virt. eigenvalues -- 3.26532 3.37265 3.45599 3.50831 4.15045 Alpha virt. eigenvalues -- 4.32724 4.57512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.580041 0.358880 0.372332 0.372332 -0.020551 -0.029654 2 C 0.358880 5.005778 -0.047192 -0.047192 0.347499 0.383443 3 H 0.372332 -0.047192 0.672474 -0.055765 0.000973 -0.008182 4 H 0.372332 -0.047192 -0.055765 0.672474 0.000973 0.005997 5 H -0.020551 0.347499 0.000973 0.000973 0.619570 -0.028052 6 H -0.029654 0.383443 -0.008182 0.005997 -0.028052 0.585889 7 H -0.029654 0.383443 0.005997 -0.008182 -0.028052 -0.033122 8 F 0.258500 -0.037460 -0.032054 -0.032054 0.002439 0.001026 7 8 1 C -0.029654 0.258500 2 C 0.383443 -0.037460 3 H 0.005997 -0.032054 4 H -0.008182 -0.032054 5 H -0.028052 0.002439 6 H -0.033122 0.001026 7 H 0.585889 0.001026 8 F 0.001026 9.162492 Mulliken charges: 1 1 C 0.137774 2 C -0.347198 3 H 0.091417 4 H 0.091417 5 H 0.105200 6 H 0.122653 7 H 0.122653 8 F -0.323915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320607 2 C 0.003308 8 F -0.323915 Electronic spatial extent (au): = 182.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4377 Y= 0.9362 Z= 0.0000 Tot= 1.7157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0441 YY= -18.0486 ZZ= -18.0127 XY= -0.6224 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3423 YY= 0.6532 ZZ= 0.6891 XY= -0.6224 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2283 YYY= -2.1544 ZZZ= 0.0001 XYY= -2.8612 XXY= 0.0122 XXZ= 0.0000 XZZ= -3.0617 YZZ= -0.9242 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.9813 YYYY= -50.6461 ZZZZ= -29.7857 XXXY= 4.9378 XXXZ= 0.0006 YYYX= 3.3494 YYYZ= 0.0000 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -30.3363 XXZZ= -27.7520 YYZZ= -12.1606 XXYZ= -0.0001 YYXZ= 0.0002 ZZXY= 0.0991 N-N= 7.901105280805D+01 E-N=-5.793335647632D+02 KE= 1.776382854393D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|C2H5F1|MWT12|05- Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||Ethane with Fluorine Optimisation 6-31G (dp )||0,1|C,-1.9373610041,0.4259346257,-0.0000127576|C,-0.4218605682,0.43 96655153,-0.0000004929|H,-2.3311761548,-0.0824164252,-0.8891310647|H,- 2.3311902638,-0.0823980301,0.8891097983|H,-0.0308957869,-0.5831920563, 0.0000178149|H,-0.0417884344,0.9544455919,-0.887016587|H,-0.0418039432 ,0.9544712482,0.8870074049|F,-2.4209765547,1.7329735806,-0.000030116|| Version=EM64W-G09RevD.01|State=1-A|HF=-179.0635181|RMSD=3.804e-010|RMS F=4.244e-006|Dipole=0.3054724,-0.6019134,0.0000087|Quadrupole=-0.22569 31,-0.2866447,0.5123378,0.8737654,-0.0000147,0.0000155|PG=C01 [X(C2H5F 1)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 14:34:15 2015.