Entering Gaussian System, Link 0=g03 Input=ts-opt1.com Output=ts-opt1.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-9789.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 9790. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 28-Oct-2009 ****************************************** %chk=ts.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,ReadFC) geom=checkpoint ------------------------------------------------- 1/5=1,10=3,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=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; 1/5=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C6H9F ----- Z-Matrix taken from the checkpoint file: ts.chk Charge = 0 Multiplicity = 1 C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 F,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: A10=120.9641 A11=119.06411 A12=120.96731 B1=1.3722723 A13=121.58514 B2=1.4061084 A14=119.9678 B3=1.3762155 B4=2.1189832 B5=2.1914369 B6=1.0958651 B7=1.345574 B8=1.0884986 B10=1.0969373 B9=1.0901671 B11=1.0875644 B12=1.0949895 B13=1.0951031 B14=1.0867372 B15=1.0966203 D10=-172.27093 D11=-110.64719 D12=172.54238 D13=-31.247993 D1=-1.2839235 D2=-63.040057 D3=60.657519 A1=119.46624 D4=77.684569 A2=119.47893 D5=-170.63552 A3=99.298161 A4=100.55345 D6=96.751895 D7=-112.2189 A5=89.108656 D8=31.649181 A6=96.591925 D9=-173.82274 A7=118.66222 A8=120.8298 A9=119.9924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: ts.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 D2E/DX2 = 0.4794 ! ! R2 R(1,6) 2.1914 D2E/DX2 = 0.0112 ! ! R3 R(1,7) 2.4349 D2E/DX2 = 0.0389 ! ! R4 R(1,8) 2.7 D2E/DX2 = 0.0434 ! ! R5 R(1,15) 1.0867 D2E/DX2 = 0.3285 ! ! R6 R(1,16) 1.0966 D2E/DX2 = 0.3104 ! ! R7 R(2,3) 1.4061 D2E/DX2 = 0.3974 ! ! R8 R(2,14) 1.0951 D2E/DX2 = 0.3376 ! ! R9 R(3,4) 1.3762 D2E/DX2 = 0.4452 ! ! R10 R(3,5) 2.7067 D2E/DX2 = 0.0423 ! ! R11 R(3,9) 2.7082 D2E/DX2 = 0.0199 ! ! R12 R(3,13) 1.095 D2E/DX2 = 0.3379 ! ! R13 R(4,5) 2.119 D2E/DX2 = 0.0141 ! ! R14 R(4,9) 2.4324 D2E/DX2 = 0.0325 ! ! R15 R(4,10) 2.4179 D2E/DX2 = 0.0346 ! ! R16 R(4,11) 1.0969 D2E/DX2 = 0.3138 ! ! R17 R(4,12) 1.0876 D2E/DX2 = 0.3333 ! ! R18 R(5,6) 1.3876 D2E/DX2 = 0.4261 ! ! R19 R(5,9) 1.0885 D2E/DX2 = 0.3439 ! ! R20 R(5,10) 1.0902 D2E/DX2 = 0.3368 ! ! R21 R(5,11) 2.3754 D2E/DX2 = 0.0325 ! ! R22 R(5,12) 2.5833 D2E/DX2 = 0.0481 ! ! R23 R(6,7) 1.0959 D2E/DX2 = 0.3289 ! ! R24 R(6,8) 1.3456 D2E/DX2 = 0.4683 ! ! R25 R(6,15) 2.6483 D2E/DX2 = 0.0412 ! ! R26 R(6,16) 2.3878 D2E/DX2 = 0.0294 ! ! R27 R(8,16) 2.5137 D2E/DX2 = 0.018 ! ! A1 A(2,1,15) 121.5851 D2E/DX2 = 0.0909 ! ! A2 A(2,1,16) 119.9678 D2E/DX2 = 0.0733 ! ! A3 A(15,1,16) 114.4336 D2E/DX2 = 0.0698 ! ! A4 A(1,2,3) 119.4662 D2E/DX2 = 0.1225 ! ! A5 A(1,2,14) 120.9673 D2E/DX2 = 0.0925 ! ! A6 A(3,2,14) 119.0028 D2E/DX2 = 0.0983 ! ! A7 A(2,3,4) 119.4789 D2E/DX2 = 0.108 ! ! A8 A(2,3,13) 119.0641 D2E/DX2 = 0.0965 ! ! A9 A(4,3,13) 120.828 D2E/DX2 = 0.0879 ! ! A10 A(3,4,11) 119.9924 D2E/DX2 = 0.0952 ! ! A11 A(3,4,12) 120.9641 D2E/DX2 = 0.0935 ! ! A12 A(11,4,12) 114.4113 D2E/DX2 = 0.0765 ! ! A13 A(6,5,9) 118.6622 D2E/DX2 = 0.0832 ! ! A14 A(6,5,10) 120.8298 D2E/DX2 = 0.08 ! ! A15 A(9,5,10) 114.417 D2E/DX2 = 0.0654 ! ! A16 A(5,6,7) 123.431 D2E/DX2 = 0.1005 ! ! A17 A(5,6,8) 118.9974 D2E/DX2 = 0.1431 ! ! A18 A(7,6,8) 111.6367 D2E/DX2 = 0.1053 ! ! D1 D(15,1,2,3) 172.5424 D2E/DX2 = 0.0316 ! ! D2 D(15,1,2,14) 1.2377 D2E/DX2 = 0.0225 ! ! D3 D(16,1,2,3) -31.248 D2E/DX2 = 0.0277 ! ! D4 D(16,1,2,14) 157.4473 D2E/DX2 = 0.0171 ! ! D5 D(1,2,3,4) -1.2839 D2E/DX2 = 0.0189 ! ! D6 D(1,2,3,13) -172.2709 D2E/DX2 = 0.0196 ! ! D7 D(14,2,3,4) 170.1924 D2E/DX2 = 0.0179 ! ! D8 D(14,2,3,13) -0.7946 D2E/DX2 = 0.0122 ! ! D9 D(2,3,4,11) 31.6492 D2E/DX2 = 0.0289 ! ! D10 D(2,3,4,12) -173.8227 D2E/DX2 = 0.0387 ! ! D11 D(13,3,4,11) -157.5265 D2E/DX2 = 0.0177 ! ! D12 D(13,3,4,12) -2.9984 D2E/DX2 = 0.0209 ! ! D13 D(9,5,6,7) -4.2985 D2E/DX2 = 0.0372 ! ! D14 D(9,5,6,8) -154.8776 D2E/DX2 = 0.0342 ! ! D15 D(10,5,6,7) 146.7307 D2E/DX2 = 0.0215 ! ! D16 D(10,5,6,8) -3.8483 D2E/DX2 = 0.0428 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 71 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.372272 3 6 0 1.224222 0.000000 2.063952 4 6 0 2.403042 -0.026844 1.354282 5 6 0 2.186640 -1.907393 0.402022 6 6 0 1.055702 -1.877976 -0.401368 7 1 0 0.135289 -2.425265 -0.168486 8 9 0 1.201341 -1.693205 -1.726214 9 1 0 2.141692 -2.445173 1.347327 10 1 0 3.183737 -1.845722 -0.034394 11 1 0 2.460977 0.451923 0.369043 12 1 0 3.359570 -0.127860 1.861871 13 1 0 1.220814 -0.128720 3.151344 14 1 0 -0.928216 -0.141959 1.935756 15 1 0 -0.917920 -0.120156 -0.569195 16 1 0 0.812191 0.492811 -0.547776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372272 0.000000 3 C 2.399712 1.406108 0.000000 4 C 2.758516 2.403260 1.376216 0.000000 5 C 2.929362 3.059563 2.706733 2.118983 0.000000 6 C 2.191437 2.790537 3.103706 2.885189 1.387559 7 H 2.434871 2.876482 3.471522 3.635099 2.191281 8 F 2.699996 3.729716 4.151244 3.702742 2.355012 9 H 3.518665 3.250590 2.708168 2.432420 1.088499 10 H 3.680225 3.939744 3.413128 2.417896 1.090167 11 H 2.529197 2.695759 2.146280 1.096937 2.375441 12 H 3.843127 3.397465 2.148696 1.087564 2.583343 13 H 3.382000 2.161493 1.094990 2.153480 3.413981 14 H 2.151485 1.095103 2.160920 3.383584 3.895051 15 H 1.086737 2.150886 3.396568 3.838914 3.711573 16 H 1.096620 2.142219 2.689564 2.533510 2.924415 6 7 8 9 10 6 C 0.000000 7 H 1.095865 0.000000 8 F 1.345574 2.024573 0.000000 9 H 2.135186 2.514705 3.300965 0.000000 10 H 2.159685 3.105944 2.610635 1.831489 0.000000 11 H 2.827854 3.738445 3.252439 3.074435 2.442195 12 H 3.673276 4.449315 4.470192 2.667943 2.564720 13 H 3.963448 4.180162 5.122360 3.077084 4.117048 14 H 3.523043 3.282128 4.511253 3.882702 4.867490 15 H 2.648260 2.565803 2.881743 4.294181 4.481873 16 H 2.387752 3.019474 2.513726 3.740419 3.369945 11 12 13 14 15 11 H 0.000000 12 H 1.836343 0.000000 13 H 3.101024 2.497402 0.000000 14 H 3.780730 4.288445 2.469040 0.000000 15 H 3.553099 4.920068 4.291465 2.505067 0.000000 16 H 1.886988 3.561007 3.773164 3.098368 1.835612 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 -0.136428 1.431853 0.367322 2 6 0 -1.305086 1.122216 -0.281903 3 6 0 -1.862755 -0.159464 -0.128787 4 6 0 -1.214112 -1.091845 0.648321 5 6 0 0.575826 -1.283593 -0.469465 6 6 0 1.215620 -0.053005 -0.509924 7 1 0 1.280220 0.564480 -1.412952 8 9 0 2.250891 0.171525 0.319756 9 1 0 0.051173 -1.628742 -1.358532 10 1 0 0.940761 -2.082041 0.176884 11 1 0 -0.624222 -0.768630 1.514827 12 1 0 -1.568982 -2.118385 0.703813 13 1 0 -2.721502 -0.443139 -0.746107 14 1 0 -1.734437 1.802805 -1.024673 15 1 0 0.387687 2.365572 0.181662 16 1 0 0.092891 0.967381 1.333891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1132660 2.1117292 1.6255641 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.5058541893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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(RB+HF-LYP) = -333.768495631 A.U. after 14 cycles Convg = 0.8604D-08 -V/T = 2.0087 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.68585 -10.26267 -10.19409 -10.18956 -10.18484 Alpha occ. eigenvalues -- -10.17738 -10.17580 -1.20119 -0.81379 -0.74670 Alpha occ. eigenvalues -- -0.71597 -0.62193 -0.59559 -0.52088 -0.50971 Alpha occ. eigenvalues -- -0.49432 -0.46396 -0.44678 -0.43058 -0.40097 Alpha occ. eigenvalues -- -0.39380 -0.35992 -0.35360 -0.35056 -0.33428 Alpha occ. eigenvalues -- -0.23325 -0.20848 Alpha virt. eigenvalues -- -0.00751 0.01591 0.09552 0.10452 0.11731 Alpha virt. eigenvalues -- 0.13857 0.14667 0.15493 0.17926 0.19381 Alpha virt. eigenvalues -- 0.20022 0.24190 0.24882 0.29257 0.32746 Alpha virt. eigenvalues -- 0.35939 0.42850 0.48301 0.50102 0.51913 Alpha virt. eigenvalues -- 0.55366 0.56099 0.58528 0.61286 0.62075 Alpha virt. eigenvalues -- 0.63579 0.64728 0.67016 0.68089 0.73970 Alpha virt. eigenvalues -- 0.74630 0.80848 0.82885 0.84704 0.85363 Alpha virt. eigenvalues -- 0.87015 0.88047 0.88676 0.93420 0.96053 Alpha virt. eigenvalues -- 0.97128 0.97862 1.05986 1.06618 1.08609 Alpha virt. eigenvalues -- 1.14112 1.18299 1.23696 1.24601 1.33523 Alpha virt. eigenvalues -- 1.35819 1.40956 1.45921 1.47653 1.49010 Alpha virt. eigenvalues -- 1.56575 1.60276 1.70325 1.72817 1.76237 Alpha virt. eigenvalues -- 1.81397 1.84508 1.85792 1.90474 1.93994 Alpha virt. eigenvalues -- 1.95499 1.96699 1.99767 2.03302 2.04148 Alpha virt. eigenvalues -- 2.13140 2.16273 2.20530 2.21524 2.24727 Alpha virt. eigenvalues -- 2.27394 2.29762 2.32528 2.43528 2.50924 Alpha virt. eigenvalues -- 2.53960 2.58814 2.61785 2.62320 2.67707 Alpha virt. eigenvalues -- 2.83253 2.87646 3.04007 3.10478 4.13233 Alpha virt. eigenvalues -- 4.24157 4.26859 4.31100 4.46922 4.50832 Alpha virt. eigenvalues -- 4.58765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185014 0.510140 -0.052973 -0.036901 -0.012530 0.147389 2 C 0.510140 4.836025 0.569995 -0.043384 -0.031006 -0.031322 3 C -0.052973 0.569995 4.824376 0.541464 -0.028363 -0.026082 4 C -0.036901 -0.043384 0.541464 5.115672 0.120680 -0.019776 5 C -0.012530 -0.031006 -0.028363 0.120680 5.265570 0.490472 6 C 0.147389 -0.031322 -0.026082 -0.019776 0.490472 4.686067 7 H -0.020782 -0.004253 0.001689 0.001894 -0.070009 0.374936 8 F -0.015914 0.000855 0.000376 0.000015 -0.039132 0.263980 9 H 0.001727 0.000584 -0.005264 -0.017435 0.359109 -0.017446 10 H 0.000940 0.000981 0.000264 -0.010797 0.358848 -0.026734 11 H 0.003566 -0.015247 -0.028827 0.370122 -0.022510 -0.009970 12 H 0.000824 0.005706 -0.028553 0.361791 -0.007745 0.001341 13 H 0.006580 -0.044446 0.371735 -0.059393 0.000682 0.000102 14 H -0.055297 0.368784 -0.046404 0.006809 -0.000056 0.000544 15 H 0.362923 -0.028029 0.005626 0.000589 0.001755 -0.006755 16 H 0.358332 -0.025600 -0.016059 0.006433 -0.011957 -0.017661 7 8 9 10 11 12 1 C -0.020782 -0.015914 0.001727 0.000940 0.003566 0.000824 2 C -0.004253 0.000855 0.000584 0.000981 -0.015247 0.005706 3 C 0.001689 0.000376 -0.005264 0.000264 -0.028827 -0.028553 4 C 0.001894 0.000015 -0.017435 -0.010797 0.370122 0.361791 5 C -0.070009 -0.039132 0.359109 0.358848 -0.022510 -0.007745 6 C 0.374936 0.263980 -0.017446 -0.026734 -0.009970 0.001341 7 H 0.603272 -0.037182 -0.001428 0.003999 0.000134 -0.000062 8 F -0.037182 9.106978 0.001905 -0.001505 0.000926 -0.000014 9 H -0.001428 0.001905 0.544796 -0.032785 0.001805 -0.000921 10 H 0.003999 -0.001505 -0.032785 0.540336 -0.002608 -0.000044 11 H 0.000134 0.000926 0.001805 -0.002608 0.563259 -0.040015 12 H -0.000062 -0.000014 -0.000921 -0.000044 -0.040015 0.569735 13 H 0.000009 0.000001 0.000966 -0.000078 0.005040 -0.006317 14 H 0.000316 -0.000016 0.000008 0.000008 -0.000031 -0.000142 15 H -0.001909 0.000969 -0.000059 -0.000038 -0.000064 -0.000015 16 H 0.002206 0.004063 0.000108 0.000543 0.010168 -0.000085 13 14 15 16 1 C 0.006580 -0.055297 0.362923 0.358332 2 C -0.044446 0.368784 -0.028029 -0.025600 3 C 0.371735 -0.046404 0.005626 -0.016059 4 C -0.059393 0.006809 0.000589 0.006433 5 C 0.000682 -0.000056 0.001755 -0.011957 6 C 0.000102 0.000544 -0.006755 -0.017661 7 H 0.000009 0.000316 -0.001909 0.002206 8 F 0.000001 -0.000016 0.000969 0.004063 9 H 0.000966 0.000008 -0.000059 0.000108 10 H -0.000078 0.000008 -0.000038 0.000543 11 H 0.005040 -0.000031 -0.000064 0.010168 12 H -0.006317 -0.000142 -0.000015 -0.000085 13 H 0.611330 -0.007445 -0.000150 -0.000014 14 H -0.007445 0.611766 -0.006170 0.004876 15 H -0.000150 -0.006170 0.563819 -0.038623 16 H -0.000014 0.004876 -0.038623 0.559376 Mulliken atomic charges: 1 1 C -0.383039 2 C -0.069784 3 C -0.083001 4 C -0.337783 5 C -0.373809 6 C 0.190915 7 H 0.147171 8 F -0.286306 9 H 0.164328 10 H 0.168669 11 H 0.164251 12 H 0.144515 13 H 0.121398 14 H 0.122451 15 H 0.146129 16 H 0.163893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073017 2 C 0.052667 3 C 0.038398 4 C -0.029017 5 C -0.040812 6 C 0.338086 7 H 0.000000 8 F -0.286306 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6751 Y= -0.5813 Z= -0.8009 Tot= 1.1980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3493 YY= -39.6010 ZZ= -40.8779 XY= 1.2770 XZ= 0.8423 YZ= -1.5821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0732 YY= 2.6751 ZZ= 1.3982 XY= 1.2770 XZ= 0.8423 YZ= -1.5821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6595 YYY= -1.1388 ZZZ= 2.0312 XYY= 6.4452 XXY= -1.7169 XXZ= -5.7411 XZZ= 7.1775 YZZ= 0.4671 YYZ= -0.2841 XYZ= 0.0258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.5932 YYYY= -314.9288 ZZZZ= -119.2872 XXXY= 8.3081 XXXZ= 16.5329 YYYX= 10.2586 YYYZ= -7.5702 ZZZX= 8.5511 ZZZY= -0.7281 XXYY= -138.5289 XXZZ= -106.8670 YYZZ= -74.8378 XXYZ= -4.8706 YYXZ= 6.4552 ZZXY= 2.6162 N-N= 2.985058541893D+02 E-N=-1.376370049135D+03 KE= 3.308766529612D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004433305 -0.010350502 -0.018340215 2 6 0.003043852 0.010617369 0.024963945 3 6 -0.023933978 0.011937422 0.012136336 4 6 0.015175156 -0.011005298 -0.015393078 5 6 0.013827858 0.005279223 0.013039865 6 6 -0.020341368 0.000770902 0.007408038 7 1 0.009920669 -0.000118279 -0.001662507 8 9 0.005363599 0.001687961 -0.016458552 9 1 -0.000965689 -0.000526935 -0.005636520 10 1 -0.005077346 -0.004188369 -0.003905047 11 1 0.002831403 -0.001107443 0.009083447 12 1 -0.000408593 0.002336402 0.001016687 13 1 0.001319468 -0.001730539 -0.004870971 14 1 0.003492130 -0.001171511 -0.003153685 15 1 -0.000906245 0.001841393 0.000565442 16 1 -0.007774223 -0.004271796 0.001206816 ------------------------------------------------------------------- Cartesian Forces: Max 0.024963945 RMS 0.009407438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019210219 RMS 0.005787608 Search for a saddle point. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03426 0.00381 0.00609 0.00881 0.01771 Eigenvalues --- 0.01824 0.02043 0.02090 0.02348 0.02536 Eigenvalues --- 0.02628 0.02976 0.03226 0.03510 0.05384 Eigenvalues --- 0.09306 0.10076 0.10733 0.11014 0.11178 Eigenvalues --- 0.11829 0.13584 0.13923 0.14550 0.17384 Eigenvalues --- 0.19532 0.21557 0.23559 0.32169 0.32640 Eigenvalues --- 0.33068 0.33626 0.34070 0.34338 0.34996 Eigenvalues --- 0.35705 0.36780 0.38461 0.46557 0.49489 Eigenvalues --- 0.53675 0.559291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08714 0.41951 0.08894 0.12186 -0.01399 R6 R7 R8 R9 R10 1 -0.01464 0.09148 0.00070 -0.09597 0.19925 R11 R12 R13 R14 R15 1 -0.03648 0.00140 0.40911 0.12464 0.08910 R16 R17 R18 R19 R20 1 -0.01327 -0.01324 -0.12653 -0.01067 -0.01020 R21 R22 R23 R24 R25 1 0.10677 0.23512 -0.01239 -0.01244 0.24086 R26 R27 A1 A2 A3 1 0.13945 -0.10623 0.04593 0.03208 0.01541 A4 A5 A6 A7 A8 1 0.01993 0.00190 -0.02262 0.03210 -0.02855 A9 A10 A11 A12 A13 1 -0.00336 0.05276 0.04252 0.01411 0.03702 A14 A15 A16 A17 A18 1 0.08099 0.00732 0.06173 0.07323 -0.00641 D1 D2 D3 D4 D5 1 -0.08660 -0.07863 0.18109 0.18906 0.00306 D6 D7 D8 D9 D10 1 0.00207 -0.00270 -0.00369 -0.19330 0.09505 D11 D12 D13 D14 D15 1 -0.19453 0.09383 0.03425 -0.26144 0.31339 D16 1 0.01769 RFO step: Lambda0=4.299280512D-03 Lambda=-1.09146975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.04999592 RMS(Int)= 0.00159432 Iteration 2 RMS(Cart)= 0.00126765 RMS(Int)= 0.00036634 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00036634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59322 0.01921 0.00000 0.00860 0.00865 2.60187 R2 4.14122 -0.00343 0.00000 0.09903 0.09856 4.23978 R3 4.60124 0.00025 0.00000 0.04869 0.04897 4.65021 R4 5.10225 0.00762 0.00000 0.08408 0.08334 5.18559 R5 2.05364 -0.00091 0.00000 -0.00031 -0.00076 2.05288 R6 2.07231 -0.00650 0.00000 -0.01421 -0.01376 2.05855 R7 2.65716 -0.00523 0.00000 -0.00019 -0.00026 2.65690 R8 2.06944 -0.00443 0.00000 -0.00619 -0.00619 2.06325 R9 2.60067 0.01655 0.00000 0.00813 0.00811 2.60878 R10 5.11498 0.00305 0.00000 0.09572 0.09544 5.21042 R11 5.11770 0.00515 0.00000 0.08201 0.08218 5.19988 R12 2.06923 -0.00464 0.00000 -0.00635 -0.00635 2.06288 R13 4.00430 -0.00159 0.00000 0.07563 0.07536 4.07966 R14 4.59661 -0.00335 0.00000 0.05905 0.05950 4.65610 R15 4.56916 -0.00212 0.00000 0.04504 0.04513 4.61429 R16 2.07291 -0.00691 0.00000 -0.01360 -0.01351 2.05940 R17 2.05520 -0.00353 0.00000 -0.00053 -0.00066 2.05454 R18 2.62211 0.01060 0.00000 -0.00903 -0.00899 2.61312 R19 2.05696 -0.00398 0.00000 -0.00874 -0.00899 2.04798 R20 2.06012 -0.00230 0.00000 -0.00610 -0.00614 2.05398 R21 4.48893 -0.00352 0.00000 0.02481 0.02459 4.51353 R22 4.88181 0.00573 0.00000 0.07741 0.07763 4.95944 R23 2.07088 -0.00874 0.00000 -0.01617 -0.01629 2.05460 R24 2.54277 0.01385 0.00000 0.01525 0.01529 2.55805 R25 5.00449 0.00199 0.00000 0.10906 0.10982 5.11431 R26 4.51220 -0.00404 0.00000 -0.01706 -0.01818 4.49402 R27 4.75025 -0.00371 0.00000 -0.09516 -0.09398 4.65627 A1 2.12206 -0.00148 0.00000 -0.00746 -0.00735 2.11471 A2 2.09383 0.00034 0.00000 0.00925 0.00978 2.10362 A3 1.99724 -0.00104 0.00000 0.00135 0.00092 1.99816 A4 2.08508 0.00636 0.00000 0.01797 0.01780 2.10288 A5 2.11128 -0.00433 0.00000 -0.01534 -0.01543 2.09585 A6 2.07699 -0.00275 0.00000 -0.00668 -0.00685 2.07014 A7 2.08530 0.00650 0.00000 0.01722 0.01682 2.10212 A8 2.07806 -0.00265 0.00000 -0.00597 -0.00605 2.07201 A9 2.10885 -0.00441 0.00000 -0.01595 -0.01597 2.09287 A10 2.09426 0.00174 0.00000 0.00680 0.00671 2.10097 A11 2.11122 -0.00090 0.00000 -0.00691 -0.00680 2.10442 A12 1.99685 -0.00207 0.00000 0.00061 0.00059 1.99745 A13 2.07105 -0.00227 0.00000 -0.00053 -0.00024 2.07080 A14 2.10888 -0.00763 0.00000 -0.01850 -0.01847 2.09041 A15 1.99695 0.00560 0.00000 0.02133 0.02130 2.01825 A16 2.15428 -0.00349 0.00000 0.01249 0.01269 2.16697 A17 2.07690 -0.00067 0.00000 -0.00663 -0.00703 2.06987 A18 1.94843 0.00251 0.00000 0.00832 0.00834 1.95676 D1 3.01143 -0.00267 0.00000 -0.00918 -0.00983 3.00160 D2 0.02160 0.00311 0.00000 0.02240 0.02192 0.04353 D3 -0.54538 -0.00907 0.00000 0.00009 0.00002 -0.54536 D4 2.74797 -0.00330 0.00000 0.03167 0.03178 2.77975 D5 -0.02241 0.00216 0.00000 0.00304 0.00304 -0.01936 D6 -3.00669 0.00656 0.00000 0.03792 0.03819 -2.96850 D7 2.97042 -0.00366 0.00000 -0.02873 -0.02904 2.94137 D8 -0.01387 0.00074 0.00000 0.00615 0.00610 -0.00777 D9 0.55238 0.00794 0.00000 0.00977 0.00998 0.56236 D10 -3.03378 0.00424 0.00000 0.01124 0.01144 -3.02234 D11 -2.74936 0.00365 0.00000 -0.02475 -0.02462 -2.77398 D12 -0.05233 -0.00005 0.00000 -0.02328 -0.02317 -0.07550 D13 -0.07502 -0.00008 0.00000 -0.02486 -0.02492 -0.09994 D14 -2.70312 0.00300 0.00000 -0.05971 -0.06060 -2.76372 D15 2.56093 -0.00799 0.00000 -0.01362 -0.01314 2.54780 D16 -0.06717 -0.00491 0.00000 -0.04847 -0.04882 -0.11598 Item Value Threshold Converged? Maximum Force 0.019210 0.000450 NO RMS Force 0.005788 0.000300 NO Maximum Displacement 0.149821 0.001800 NO RMS Displacement 0.050301 0.001200 NO Predicted change in Energy=-2.887442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038582 -0.006805 0.013130 2 6 0 -0.000868 0.035901 1.388803 3 6 0 1.229719 0.041425 2.068793 4 6 0 2.416974 -0.018936 1.366951 5 6 0 2.183421 -1.934266 0.398627 6 6 0 1.079565 -1.899940 -0.433523 7 1 0 0.157826 -2.445828 -0.247768 8 9 0 1.268769 -1.652732 -1.750906 9 1 0 2.107081 -2.463141 1.341474 10 1 0 3.181865 -1.872493 -0.026439 11 1 0 2.496569 0.433489 0.378713 12 1 0 3.363904 -0.126200 1.890259 13 1 0 1.230729 -0.089539 3.152538 14 1 0 -0.916557 -0.106707 1.966089 15 1 0 -0.975699 -0.141265 -0.519650 16 1 0 0.754366 0.451498 -0.576656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376852 0.000000 3 C 2.415918 1.405973 0.000000 4 C 2.804056 2.418563 1.380508 0.000000 5 C 2.966649 3.103727 2.757238 2.158863 0.000000 6 C 2.243594 2.869789 3.170652 2.927208 1.382804 7 H 2.460787 2.976999 3.563964 3.687936 2.186906 8 F 2.744096 3.784340 4.178731 3.702526 2.352942 9 H 3.521641 3.269694 2.751656 2.463904 1.083743 10 H 3.722047 3.971733 3.444410 2.441775 1.086917 11 H 2.598942 2.723150 2.148254 1.089788 2.388456 12 H 3.887773 3.405793 2.148190 1.087213 2.624425 13 H 3.387311 2.154838 1.091629 2.144873 3.448864 14 H 2.143564 1.091825 2.153831 3.388082 3.925146 15 H 1.086335 2.150320 3.405479 3.883872 3.746748 16 H 1.089338 2.146189 2.718919 2.600611 2.947073 6 7 8 9 10 6 C 0.000000 7 H 1.087245 0.000000 8 F 1.353664 2.030423 0.000000 9 H 2.126875 2.515072 3.304897 0.000000 10 H 2.141527 3.085857 2.584960 1.837175 0.000000 11 H 2.848248 3.762003 3.224142 3.077186 2.439535 12 H 3.710029 4.497863 4.469672 2.709624 2.599308 13 H 4.019979 4.273792 5.146725 3.111580 4.134217 14 H 3.599768 3.395136 4.580600 3.883981 4.887252 15 H 2.706376 2.582598 2.972905 4.284674 4.530536 16 H 2.378131 2.976328 2.463993 3.742216 3.405352 11 12 13 14 15 11 H 0.000000 12 H 1.830380 0.000000 13 H 3.093543 2.478937 0.000000 14 H 3.802762 4.281177 2.453322 0.000000 15 H 3.632361 4.963874 4.284386 2.486683 0.000000 16 H 1.987039 3.637181 3.798227 3.093401 1.829685 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.180461 1.463510 -0.330166 2 6 0 1.367419 1.100507 0.265721 3 6 0 1.882269 -0.196999 0.097881 4 6 0 1.193003 -1.131940 -0.648175 5 6 0 -0.626246 -1.266030 0.506399 6 6 0 -1.255739 -0.034913 0.521757 7 1 0 -1.337840 0.597806 1.402114 8 9 0 -2.252236 0.194331 -0.365287 9 1 0 -0.101837 -1.592595 1.396820 10 1 0 -1.006487 -2.058679 -0.132750 11 1 0 0.589605 -0.820608 -1.500595 12 1 0 1.530394 -2.164672 -0.688991 13 1 0 2.732008 -0.507227 0.708910 14 1 0 1.829734 1.754491 1.007779 15 1 0 -0.293005 2.415244 -0.106212 16 1 0 -0.119453 1.022459 -1.279999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0438280 2.0656200 1.5915630 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.4128635717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -333.771403856 A.U. after 15 cycles Convg = 0.7787D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419518 -0.006211522 -0.008204999 2 6 0.001582905 0.006247277 0.011651200 3 6 -0.011851721 0.008023860 0.006548334 4 6 0.007171735 -0.006746072 -0.007187618 5 6 0.007092723 0.003091264 0.006210883 6 6 -0.009578051 0.000776126 0.003792159 7 1 0.004485398 -0.001036123 -0.000769465 8 9 0.002979932 0.001439586 -0.008729144 9 1 -0.000462548 -0.001581462 -0.002615953 10 1 -0.002267233 -0.002755868 -0.002340378 11 1 0.001523719 0.000099426 0.004205343 12 1 -0.000113541 0.001571188 0.000756386 13 1 0.000727901 -0.001167193 -0.002341629 14 1 0.001612753 -0.000775831 -0.001584915 15 1 -0.001034895 0.001415538 0.000269475 16 1 -0.003288594 -0.002390194 0.000340321 ------------------------------------------------------------------- Cartesian Forces: Max 0.011851721 RMS 0.004741995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009266365 RMS 0.002955850 Search for a saddle point. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03348 0.00383 0.00647 0.00878 0.01788 Eigenvalues --- 0.01831 0.02042 0.02089 0.02351 0.02536 Eigenvalues --- 0.02624 0.02978 0.03225 0.03509 0.05313 Eigenvalues --- 0.09309 0.10077 0.10730 0.11012 0.11125 Eigenvalues --- 0.11825 0.13577 0.13907 0.14544 0.17351 Eigenvalues --- 0.19512 0.21538 0.23545 0.32157 0.32623 Eigenvalues --- 0.33078 0.33629 0.34070 0.34335 0.34990 Eigenvalues --- 0.35695 0.36780 0.38426 0.46532 0.49469 Eigenvalues --- 0.53644 0.558301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08594 0.41835 0.08532 0.12826 -0.01371 R6 R7 R8 R9 R10 1 -0.01334 0.09269 0.00047 -0.09498 0.20374 R11 R12 R13 R14 R15 1 -0.03764 0.00121 0.40988 0.12219 0.08950 R16 R17 R18 R19 R20 1 -0.01205 -0.01301 -0.12542 -0.00946 -0.01004 R21 R22 R23 R24 R25 1 0.10546 0.23710 -0.01015 -0.00866 0.23906 R26 R27 A1 A2 A3 1 0.14070 -0.09146 0.04522 0.03010 0.01561 A4 A5 A6 A7 A8 1 0.02216 0.00090 -0.02420 0.03641 -0.03018 A9 A10 A11 A12 A13 1 -0.00559 0.05445 0.04096 0.01406 0.03402 A14 A15 A16 A17 A18 1 0.08129 0.00938 0.05631 0.07413 -0.01061 D1 D2 D3 D4 D5 1 -0.09081 -0.08103 0.17689 0.18667 0.00606 D6 D7 D8 D9 D10 1 0.00305 -0.00107 -0.00407 -0.19195 0.09751 D11 D12 D13 D14 D15 1 -0.19153 0.09792 0.04256 -0.25598 0.32162 D16 1 0.02309 RFO step: Lambda0=1.227999492D-03 Lambda=-4.16950567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.04685581 RMS(Int)= 0.00138665 Iteration 2 RMS(Cart)= 0.00110698 RMS(Int)= 0.00032532 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00032532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60187 0.00927 0.00000 0.00528 0.00534 2.60721 R2 4.23978 -0.00175 0.00000 0.08663 0.08639 4.32617 R3 4.65021 0.00038 0.00000 0.05808 0.05829 4.70850 R4 5.18559 0.00421 0.00000 0.07081 0.07006 5.25565 R5 2.05288 -0.00040 0.00000 0.00044 0.00007 2.05295 R6 2.05855 -0.00276 0.00000 -0.00897 -0.00852 2.05003 R7 2.65690 -0.00216 0.00000 0.00141 0.00135 2.65825 R8 2.06325 -0.00209 0.00000 -0.00407 -0.00407 2.05918 R9 2.60878 0.00816 0.00000 0.00714 0.00716 2.61595 R10 5.21042 0.00184 0.00000 0.09136 0.09097 5.30139 R11 5.19988 0.00340 0.00000 0.11585 0.11608 5.31596 R12 2.06288 -0.00218 0.00000 -0.00427 -0.00427 2.05861 R13 4.07966 -0.00102 0.00000 0.05241 0.05222 4.13188 R14 4.65610 -0.00133 0.00000 0.07213 0.07248 4.72858 R15 4.61429 -0.00070 0.00000 0.04764 0.04775 4.66203 R16 2.05940 -0.00287 0.00000 -0.00680 -0.00670 2.05270 R17 2.05454 -0.00178 0.00000 0.00002 -0.00010 2.05443 R18 2.61312 0.00551 0.00000 -0.00558 -0.00554 2.60758 R19 2.04798 -0.00148 0.00000 -0.00312 -0.00334 2.04464 R20 2.05398 -0.00100 0.00000 -0.00313 -0.00318 2.05079 R21 4.51353 -0.00183 0.00000 0.02119 0.02097 4.53449 R22 4.95944 0.00317 0.00000 0.06418 0.06438 5.02383 R23 2.05460 -0.00356 0.00000 -0.00821 -0.00829 2.04631 R24 2.55805 0.00743 0.00000 0.01406 0.01415 2.57220 R25 5.11431 0.00167 0.00000 0.11608 0.11669 5.23100 R26 4.49402 -0.00268 0.00000 -0.03409 -0.03508 4.45893 R27 4.65627 -0.00212 0.00000 -0.10100 -0.09991 4.55636 A1 2.11471 -0.00081 0.00000 -0.00773 -0.00763 2.10708 A2 2.10362 0.00015 0.00000 0.00839 0.00886 2.11248 A3 1.99816 -0.00051 0.00000 0.00030 -0.00007 1.99809 A4 2.10288 0.00327 0.00000 0.01598 0.01584 2.11872 A5 2.09585 -0.00230 0.00000 -0.01308 -0.01311 2.08274 A6 2.07014 -0.00145 0.00000 -0.00647 -0.00655 2.06359 A7 2.10212 0.00331 0.00000 0.01214 0.01170 2.11382 A8 2.07201 -0.00136 0.00000 -0.00530 -0.00537 2.06664 A9 2.09287 -0.00234 0.00000 -0.01272 -0.01274 2.08013 A10 2.10097 0.00084 0.00000 0.00172 0.00155 2.10252 A11 2.10442 -0.00061 0.00000 -0.00772 -0.00768 2.09674 A12 1.99745 -0.00106 0.00000 -0.00212 -0.00221 1.99524 A13 2.07080 -0.00139 0.00000 -0.00525 -0.00511 2.06569 A14 2.09041 -0.00384 0.00000 -0.01832 -0.01836 2.07204 A15 2.01825 0.00291 0.00000 0.01400 0.01386 2.03211 A16 2.16697 -0.00179 0.00000 0.01049 0.01069 2.17766 A17 2.06987 -0.00012 0.00000 -0.00599 -0.00629 2.06358 A18 1.95676 0.00113 0.00000 0.00473 0.00481 1.96157 D1 3.00160 -0.00139 0.00000 0.00191 0.00137 3.00297 D2 0.04353 0.00173 0.00000 0.02531 0.02494 0.06847 D3 -0.54536 -0.00489 0.00000 0.00481 0.00477 -0.54059 D4 2.77975 -0.00177 0.00000 0.02821 0.02834 2.80809 D5 -0.01936 0.00110 0.00000 -0.00102 -0.00098 -0.02035 D6 -2.96850 0.00361 0.00000 0.03498 0.03522 -2.93328 D7 2.94137 -0.00207 0.00000 -0.02481 -0.02502 2.91635 D8 -0.00777 0.00044 0.00000 0.01119 0.01118 0.00341 D9 0.56236 0.00450 0.00000 0.02440 0.02460 0.58697 D10 -3.02234 0.00210 0.00000 0.00269 0.00287 -3.01947 D11 -2.77398 0.00208 0.00000 -0.01116 -0.01104 -2.78502 D12 -0.07550 -0.00032 0.00000 -0.03288 -0.03277 -0.10827 D13 -0.09994 -0.00017 0.00000 -0.01211 -0.01227 -0.11221 D14 -2.76372 0.00148 0.00000 -0.03625 -0.03705 -2.80077 D15 2.54780 -0.00447 0.00000 -0.02940 -0.02896 2.51883 D16 -0.11598 -0.00282 0.00000 -0.05354 -0.05375 -0.16973 Item Value Threshold Converged? Maximum Force 0.009266 0.000450 NO RMS Force 0.002956 0.000300 NO Maximum Displacement 0.135677 0.001800 NO RMS Displacement 0.047030 0.001200 NO Predicted change in Energy=-1.524629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073985 -0.015502 0.027197 2 6 0 -0.003225 0.070025 1.402402 3 6 0 1.233152 0.081341 2.073230 4 6 0 2.425609 -0.017197 1.377084 5 6 0 2.184428 -1.956213 0.395859 6 6 0 1.103572 -1.917062 -0.461033 7 1 0 0.183017 -2.469464 -0.319565 8 9 0 1.328744 -1.610661 -1.767995 9 1 0 2.081651 -2.495222 1.328372 10 1 0 3.184127 -1.901612 -0.022890 11 1 0 2.523138 0.419295 0.387195 12 1 0 3.364619 -0.121276 1.914987 13 1 0 1.237190 -0.048707 3.154804 14 1 0 -0.908930 -0.065351 1.992959 15 1 0 -1.029102 -0.152380 -0.472029 16 1 0 0.705079 0.404448 -0.600141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379678 0.000000 3 C 2.429864 1.406687 0.000000 4 C 2.840804 2.430532 1.384299 0.000000 5 C 3.000450 3.147157 2.805375 2.186494 0.000000 6 C 2.289310 2.940392 3.230000 2.955663 1.379871 7 H 2.491631 3.073900 3.651693 3.731146 2.186528 8 F 2.781168 3.827566 4.198455 3.692392 2.352416 9 H 3.533955 3.306461 2.813084 2.502257 1.081977 10 H 3.764999 4.009742 3.483121 2.467043 1.085233 11 H 2.657761 2.745022 2.149649 1.086240 2.399550 12 H 3.924148 3.411996 2.146915 1.087158 2.658495 13 H 3.391490 2.150265 1.089371 2.138602 3.485343 14 H 2.136314 1.089672 2.148600 3.391279 3.961686 15 H 1.086375 2.148343 3.413321 3.920781 3.786003 16 H 1.084828 2.150282 2.744116 2.654699 2.958582 6 7 8 9 10 6 C 0.000000 7 H 1.082859 0.000000 8 F 1.361151 2.036709 0.000000 9 H 2.119641 2.514194 3.307084 0.000000 10 H 2.126245 3.068735 2.563686 1.842210 0.000000 11 H 2.862380 3.784257 3.192513 3.094371 2.447792 12 H 3.739338 4.542004 4.464013 2.761475 2.637716 13 H 4.072208 4.363781 5.165465 3.167713 4.161918 14 H 3.674381 3.509968 4.641115 3.910182 4.918193 15 H 2.768127 2.619419 3.060319 4.290354 4.583977 16 H 2.359567 2.934389 2.411121 3.744622 3.434648 11 12 13 14 15 11 H 0.000000 12 H 1.826049 0.000000 13 H 3.087449 2.463405 0.000000 14 H 3.820006 4.274627 2.440491 0.000000 15 H 3.699120 5.000360 4.277937 2.469449 0.000000 16 H 2.068910 3.698028 3.819437 3.090292 1.825885 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.224792 1.489417 -0.292873 2 6 0 1.424445 1.077461 0.249930 3 6 0 1.898743 -0.234379 0.068587 4 6 0 1.165282 -1.168236 -0.642911 5 6 0 -0.673931 -1.250463 0.536620 6 6 0 -1.290575 -0.016057 0.530627 7 1 0 -1.392347 0.627624 1.395439 8 9 0 -2.247667 0.221089 -0.407708 9 1 0 -0.165921 -1.566740 1.438046 10 1 0 -1.076854 -2.037724 -0.092350 11 1 0 0.554805 -0.861698 -1.487463 12 1 0 1.489578 -2.205309 -0.677917 13 1 0 2.741431 -0.568944 0.672468 14 1 0 1.921915 1.708345 0.986065 15 1 0 -0.193700 2.460093 -0.042149 16 1 0 -0.142445 1.068096 -1.222646 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9814123 2.0291437 1.5639466 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.6281236852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -333.772992941 A.U. after 13 cycles Convg = 0.3274D-08 -V/T = 2.0089 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011843 -0.002519924 -0.001678266 2 6 0.000586738 0.002495790 0.003090683 3 6 -0.003632597 0.003409916 0.002136278 4 6 0.001972502 -0.002513023 -0.002134712 5 6 0.002293093 0.000988237 0.001633992 6 6 -0.002577048 0.001042394 0.000709632 7 1 0.001183104 -0.000752626 -0.000314810 8 9 0.000962742 0.000353077 -0.002438726 9 1 -0.000021899 -0.001383805 -0.000824999 10 1 -0.000444568 -0.000993249 -0.000689631 11 1 0.000708284 0.000218669 0.001265666 12 1 0.000051396 0.000605624 0.000456968 13 1 0.000225577 -0.000448981 -0.000554928 14 1 0.000328841 -0.000228898 -0.000422822 15 1 -0.000873187 0.000639340 0.000070222 16 1 -0.000751137 -0.000912542 -0.000304548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632597 RMS 0.001487403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002641599 RMS 0.001021580 Search for a saddle point. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03170 0.00384 0.00660 0.00844 0.01752 Eigenvalues --- 0.01823 0.02040 0.02098 0.02344 0.02537 Eigenvalues --- 0.02620 0.02978 0.03225 0.03503 0.05096 Eigenvalues --- 0.09307 0.10071 0.10714 0.11008 0.11076 Eigenvalues --- 0.11814 0.13559 0.13873 0.14529 0.17308 Eigenvalues --- 0.19466 0.21506 0.23499 0.32122 0.32572 Eigenvalues --- 0.33079 0.33625 0.34069 0.34326 0.34964 Eigenvalues --- 0.35678 0.36775 0.38372 0.46483 0.49438 Eigenvalues --- 0.53613 0.557291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08527 0.41527 0.07690 0.13444 -0.01352 R6 R7 R8 R9 R10 1 -0.01180 0.09255 0.00076 -0.09494 0.20516 R11 R12 R13 R14 R15 1 -0.04600 0.00156 0.41181 0.11772 0.08244 R16 R17 R18 R19 R20 1 -0.01219 -0.01253 -0.12466 -0.01000 -0.00991 R21 R22 R23 R24 R25 1 0.10209 0.23750 -0.00980 -0.00874 0.23549 R26 R27 A1 A2 A3 1 0.14237 -0.07797 0.04418 0.03056 0.01512 A4 A5 A6 A7 A8 1 0.02438 -0.00021 -0.02582 0.04091 -0.03200 A9 A10 A11 A12 A13 1 -0.00721 0.05926 0.04132 0.01684 0.03658 A14 A15 A16 A17 A18 1 0.08677 0.01239 0.05170 0.07399 -0.01321 D1 D2 D3 D4 D5 1 -0.09885 -0.08645 0.16830 0.18069 0.01045 D6 D7 D8 D9 D10 1 0.00319 0.00104 -0.00622 -0.19325 0.10096 D11 D12 D13 D14 D15 1 -0.18905 0.10516 0.04376 -0.25380 0.33015 D16 1 0.03259 RFO step: Lambda0=1.389966370D-04 Lambda=-9.25008213D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03562939 RMS(Int)= 0.00076193 Iteration 2 RMS(Cart)= 0.00062205 RMS(Int)= 0.00017974 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60721 0.00264 0.00000 0.00178 0.00181 2.60903 R2 4.32617 -0.00047 0.00000 0.05272 0.05267 4.37884 R3 4.70850 0.00006 0.00000 0.04386 0.04391 4.75241 R4 5.25565 0.00171 0.00000 0.04038 0.03994 5.29559 R5 2.05295 -0.00006 0.00000 0.00176 0.00157 2.05452 R6 2.05003 -0.00049 0.00000 -0.00253 -0.00228 2.04775 R7 2.65825 -0.00040 0.00000 0.00061 0.00056 2.65881 R8 2.05918 -0.00048 0.00000 -0.00089 -0.00089 2.05830 R9 2.61595 0.00251 0.00000 0.00445 0.00446 2.62041 R10 5.30139 0.00071 0.00000 0.06295 0.06265 5.36404 R11 5.31596 0.00167 0.00000 0.12015 0.12034 5.43630 R12 2.05861 -0.00050 0.00000 -0.00109 -0.00109 2.05752 R13 4.13188 -0.00038 0.00000 0.01747 0.01743 4.14930 R14 4.72858 -0.00023 0.00000 0.06364 0.06376 4.79234 R15 4.66203 -0.00019 0.00000 0.01517 0.01521 4.67724 R16 2.05270 -0.00067 0.00000 -0.00142 -0.00136 2.05133 R17 2.05443 -0.00057 0.00000 0.00074 0.00066 2.05509 R18 2.60758 0.00209 0.00000 -0.00117 -0.00113 2.60645 R19 2.04464 -0.00024 0.00000 0.00096 0.00085 2.04549 R20 2.05079 -0.00011 0.00000 -0.00026 -0.00028 2.05051 R21 4.53449 -0.00079 0.00000 0.00465 0.00452 4.53901 R22 5.02383 0.00131 0.00000 0.02762 0.02774 5.05157 R23 2.04631 -0.00068 0.00000 -0.00154 -0.00156 2.04475 R24 2.57220 0.00192 0.00000 0.00619 0.00626 2.57846 R25 5.23100 0.00119 0.00000 0.08948 0.08979 5.32079 R26 4.45893 -0.00128 0.00000 -0.04262 -0.04312 4.41581 R27 4.55636 -0.00101 0.00000 -0.08756 -0.08696 4.46940 A1 2.10708 -0.00032 0.00000 -0.00760 -0.00754 2.09954 A2 2.11248 0.00011 0.00000 0.00823 0.00849 2.12097 A3 1.99809 -0.00021 0.00000 -0.00133 -0.00153 1.99656 A4 2.11872 0.00136 0.00000 0.01188 0.01179 2.13051 A5 2.08274 -0.00091 0.00000 -0.00830 -0.00827 2.07447 A6 2.06359 -0.00066 0.00000 -0.00498 -0.00496 2.05863 A7 2.11382 0.00142 0.00000 0.00667 0.00641 2.12023 A8 2.06664 -0.00068 0.00000 -0.00395 -0.00392 2.06271 A9 2.08013 -0.00091 0.00000 -0.00655 -0.00648 2.07365 A10 2.10252 0.00044 0.00000 -0.00093 -0.00111 2.10141 A11 2.09674 -0.00036 0.00000 -0.00708 -0.00712 2.08962 A12 1.99524 -0.00042 0.00000 -0.00297 -0.00311 1.99212 A13 2.06569 -0.00061 0.00000 -0.00505 -0.00508 2.06061 A14 2.07204 -0.00100 0.00000 -0.00979 -0.00989 2.06216 A15 2.03211 0.00079 0.00000 0.00204 0.00189 2.03400 A16 2.17766 -0.00070 0.00000 0.00438 0.00450 2.18216 A17 2.06358 0.00010 0.00000 -0.00372 -0.00384 2.05973 A18 1.96157 0.00022 0.00000 0.00166 0.00175 1.96332 D1 3.00297 -0.00076 0.00000 0.00329 0.00300 3.00597 D2 0.06847 0.00048 0.00000 0.01181 0.01164 0.08011 D3 -0.54059 -0.00203 0.00000 0.00092 0.00092 -0.53967 D4 2.80809 -0.00079 0.00000 0.00945 0.00956 2.81765 D5 -0.02035 0.00042 0.00000 0.00032 0.00036 -0.01998 D6 -2.93328 0.00141 0.00000 0.02026 0.02039 -2.91289 D7 2.91635 -0.00083 0.00000 -0.00853 -0.00861 2.90774 D8 0.00341 0.00015 0.00000 0.01142 0.01142 0.01484 D9 0.58697 0.00184 0.00000 0.02666 0.02677 0.61373 D10 -3.01947 0.00088 0.00000 -0.00123 -0.00109 -3.02056 D11 -2.78502 0.00088 0.00000 0.00691 0.00696 -2.77806 D12 -0.10827 -0.00008 0.00000 -0.02098 -0.02090 -0.12917 D13 -0.11221 -0.00026 0.00000 0.00410 0.00395 -0.10826 D14 -2.80077 0.00071 0.00000 -0.00236 -0.00279 -2.80356 D15 2.51883 -0.00172 0.00000 -0.02198 -0.02178 2.49705 D16 -0.16973 -0.00076 0.00000 -0.02845 -0.02853 -0.19826 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.088925 0.001800 NO RMS Displacement 0.035647 0.001200 NO Predicted change in Energy=-4.149888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100226 -0.024112 0.037804 2 6 0 -0.005902 0.095733 1.409992 3 6 0 1.233761 0.107966 2.075339 4 6 0 2.428244 -0.023928 1.383502 5 6 0 2.189853 -1.969330 0.393678 6 6 0 1.121942 -1.923990 -0.478046 7 1 0 0.204919 -2.487420 -0.366622 8 9 0 1.367435 -1.577630 -1.774782 9 1 0 2.075664 -2.534218 1.309929 10 1 0 3.191352 -1.914196 -0.020288 11 1 0 2.540111 0.406935 0.393457 12 1 0 3.361385 -0.124298 1.932910 13 1 0 1.237899 -0.013450 3.157332 14 1 0 -0.906767 -0.020749 2.011024 15 1 0 -1.069812 -0.156995 -0.435756 16 1 0 0.669225 0.364143 -0.619037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380637 0.000000 3 C 2.438958 1.406984 0.000000 4 C 2.864273 2.437230 1.386659 0.000000 5 C 3.025720 3.180993 2.838530 2.195716 0.000000 6 C 2.317183 2.985967 3.265138 2.963447 1.379272 7 H 2.514869 3.142210 3.709140 3.751653 2.187792 8 F 2.802305 3.850841 4.205060 3.676148 2.352024 9 H 3.557166 3.355529 2.876768 2.535997 1.082429 10 H 3.796087 4.038310 3.508982 2.475090 1.085085 11 H 2.698827 2.759053 2.150502 1.085517 2.401940 12 H 3.947685 3.414745 2.144998 1.087509 2.673176 13 H 3.394429 2.147594 1.088792 2.136235 3.517025 14 H 2.131693 1.089204 2.145359 3.393537 4.000229 15 H 1.087205 2.145358 3.417931 3.945099 3.820724 16 H 1.083622 2.155179 2.764776 2.693494 2.963611 6 7 8 9 10 6 C 0.000000 7 H 1.082035 0.000000 8 F 1.364462 2.040116 0.000000 9 H 2.116321 2.512508 3.306371 0.000000 10 H 2.119456 3.060607 2.553076 1.843547 0.000000 11 H 2.864251 3.795805 3.164637 3.115448 2.446007 12 H 3.750561 4.564589 4.453649 2.801589 2.654737 13 H 4.108477 4.427847 5.175827 3.235587 4.186417 14 H 3.732755 3.601877 4.682755 3.962822 4.950348 15 H 2.815643 2.657179 3.122717 4.311916 4.627946 16 H 2.336746 2.900121 2.365105 3.754926 3.451152 11 12 13 14 15 11 H 0.000000 12 H 1.823902 0.000000 13 H 3.084069 2.453709 0.000000 14 H 3.831501 4.270122 2.431804 0.000000 15 H 3.746619 5.024655 4.272753 2.455989 0.000000 16 H 2.127719 3.741488 3.837568 3.090163 1.824671 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.258190 1.506537 -0.262638 2 6 0 1.464822 1.058627 0.236936 3 6 0 1.907122 -0.263555 0.047703 4 6 0 1.137544 -1.193982 -0.634117 5 6 0 -0.709148 -1.241993 0.552726 6 6 0 -1.310953 -0.001082 0.533733 7 1 0 -1.427598 0.645821 1.393215 8 9 0 -2.238829 0.246417 -0.435569 9 1 0 -0.230445 -1.561831 1.469351 10 1 0 -1.126417 -2.023011 -0.074415 11 1 0 0.525516 -0.888733 -1.477085 12 1 0 1.452716 -2.234302 -0.666921 13 1 0 2.750174 -0.613700 0.641108 14 1 0 1.996389 1.676281 0.959642 15 1 0 -0.114316 2.492208 0.005143 16 1 0 -0.162014 1.102201 -1.175971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9383205 2.0115204 1.5475923 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.5750993755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -333.773442848 A.U. after 12 cycles Convg = 0.8270D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239927 -0.000208405 0.000150560 2 6 -0.000093105 0.000423323 -0.000049067 3 6 -0.000037207 0.000307958 0.000188826 4 6 0.000115847 0.000079490 -0.000261855 5 6 0.000063184 -0.000121305 -0.000167795 6 6 0.000129792 0.000249448 -0.000220028 7 1 0.000185560 -0.000048664 -0.000117240 8 9 -0.000035836 -0.000122760 0.000238763 9 1 0.000036648 -0.000280868 -0.000128277 10 1 0.000011909 0.000012622 0.000125652 11 1 0.000161698 -0.000128183 0.000232856 12 1 0.000029557 -0.000035323 0.000110688 13 1 0.000001104 -0.000044467 -0.000021736 14 1 -0.000005812 0.000010500 -0.000047511 15 1 -0.000268632 0.000001070 0.000036037 16 1 -0.000054781 -0.000094436 -0.000069872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423323 RMS 0.000154882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000412184 RMS 0.000180801 Search for a saddle point. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03179 0.00384 0.00651 0.00840 0.01715 Eigenvalues --- 0.01820 0.02042 0.02117 0.02340 0.02537 Eigenvalues --- 0.02623 0.02974 0.03224 0.03492 0.04970 Eigenvalues --- 0.09297 0.10065 0.10693 0.11002 0.11056 Eigenvalues --- 0.11803 0.13545 0.13848 0.14513 0.17268 Eigenvalues --- 0.19411 0.21482 0.23470 0.32072 0.32513 Eigenvalues --- 0.33073 0.33617 0.34068 0.34315 0.34950 Eigenvalues --- 0.35667 0.36763 0.38327 0.46419 0.49391 Eigenvalues --- 0.53595 0.556661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08527 0.41595 0.07568 0.13793 -0.01373 R6 R7 R8 R9 R10 1 -0.01131 0.09278 0.00074 -0.09483 0.20793 R11 R12 R13 R14 R15 1 -0.04376 0.00159 0.41139 0.12212 0.07777 R16 R17 R18 R19 R20 1 -0.01257 -0.01213 -0.12477 -0.01081 -0.00990 R21 R22 R23 R24 R25 1 0.09887 0.23695 -0.01038 -0.00945 0.23965 R26 R27 A1 A2 A3 1 0.13958 -0.07904 0.04358 0.03105 0.01517 A4 A5 A6 A7 A8 1 0.02580 -0.00117 -0.02679 0.04350 -0.03338 A9 A10 A11 A12 A13 1 -0.00836 0.06318 0.04235 0.01945 0.03958 A14 A15 A16 A17 A18 1 0.09065 0.01465 0.05072 0.07335 -0.01404 D1 D2 D3 D4 D5 1 -0.10303 -0.08787 0.16293 0.17808 0.01189 D6 D7 D8 D9 D10 1 0.00538 -0.00018 -0.00670 -0.19046 0.10252 D11 D12 D13 D14 D15 1 -0.18730 0.10568 0.04083 -0.25511 0.32696 D16 1 0.03102 RFO step: Lambda0=3.570932949D-07 Lambda=-3.67651360D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01089876 RMS(Int)= 0.00008635 Iteration 2 RMS(Cart)= 0.00006380 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60903 0.00001 0.00000 0.00047 0.00048 2.60950 R2 4.37884 0.00016 0.00000 0.00745 0.00743 4.38627 R3 4.75241 -0.00013 0.00000 0.00735 0.00736 4.75977 R4 5.29559 0.00026 0.00000 0.00594 0.00590 5.30149 R5 2.05452 -0.00002 0.00000 0.00053 0.00051 2.05503 R6 2.04775 -0.00003 0.00000 -0.00003 0.00000 2.04775 R7 2.65881 0.00024 0.00000 -0.00031 -0.00031 2.65851 R8 2.05830 -0.00002 0.00000 0.00003 0.00003 2.05833 R9 2.62041 0.00015 0.00000 0.00133 0.00133 2.62174 R10 5.36404 0.00005 0.00000 0.00446 0.00443 5.36847 R11 5.43630 0.00028 0.00000 0.02269 0.02273 5.45903 R12 2.05752 -0.00002 0.00000 -0.00001 -0.00001 2.05751 R13 4.14930 0.00007 0.00000 -0.00815 -0.00815 4.14115 R14 4.79234 0.00010 0.00000 0.01259 0.01258 4.80492 R15 4.67724 -0.00017 0.00000 -0.01234 -0.01234 4.66491 R16 2.05133 -0.00016 0.00000 -0.00032 -0.00031 2.05102 R17 2.05509 -0.00006 0.00000 0.00030 0.00030 2.05539 R18 2.60645 0.00012 0.00000 0.00044 0.00044 2.60689 R19 2.04549 -0.00008 0.00000 0.00045 0.00044 2.04594 R20 2.05051 0.00004 0.00000 -0.00002 -0.00002 2.05049 R21 4.53901 -0.00021 0.00000 -0.00685 -0.00686 4.53215 R22 5.05157 0.00024 0.00000 -0.00735 -0.00734 5.04423 R23 2.04475 -0.00009 0.00000 -0.00027 -0.00028 2.04447 R24 2.57846 -0.00034 0.00000 -0.00040 -0.00040 2.57806 R25 5.32079 0.00040 0.00000 0.01751 0.01754 5.33833 R26 4.41581 -0.00020 0.00000 -0.01238 -0.01242 4.40339 R27 4.46940 -0.00022 0.00000 -0.02477 -0.02472 4.44468 A1 2.09954 0.00001 0.00000 -0.00211 -0.00210 2.09744 A2 2.12097 -0.00005 0.00000 0.00151 0.00153 2.12250 A3 1.99656 0.00002 0.00000 -0.00006 -0.00008 1.99648 A4 2.13051 0.00026 0.00000 0.00230 0.00230 2.13281 A5 2.07447 -0.00017 0.00000 -0.00140 -0.00140 2.07307 A6 2.05863 -0.00014 0.00000 -0.00096 -0.00096 2.05767 A7 2.12023 0.00036 0.00000 0.00115 0.00113 2.12136 A8 2.06271 -0.00022 0.00000 -0.00083 -0.00082 2.06189 A9 2.07365 -0.00018 0.00000 -0.00088 -0.00087 2.07278 A10 2.10141 0.00021 0.00000 0.00024 0.00023 2.10164 A11 2.08962 -0.00009 0.00000 -0.00222 -0.00222 2.08740 A12 1.99212 -0.00010 0.00000 -0.00075 -0.00076 1.99137 A13 2.06061 -0.00008 0.00000 -0.00185 -0.00185 2.05876 A14 2.06216 0.00009 0.00000 -0.00001 -0.00001 2.06214 A15 2.03400 -0.00003 0.00000 -0.00175 -0.00175 2.03225 A16 2.18216 -0.00011 0.00000 0.00039 0.00040 2.18256 A17 2.05973 0.00009 0.00000 -0.00102 -0.00102 2.05871 A18 1.96332 -0.00008 0.00000 0.00008 0.00009 1.96341 D1 3.00597 -0.00035 0.00000 -0.00185 -0.00187 3.00410 D2 0.08011 -0.00009 0.00000 -0.00138 -0.00139 0.07872 D3 -0.53967 -0.00041 0.00000 -0.00380 -0.00379 -0.54346 D4 2.81765 -0.00015 0.00000 -0.00333 -0.00331 2.81434 D5 -0.01998 0.00008 0.00000 -0.00042 -0.00042 -0.02040 D6 -2.91289 0.00025 0.00000 0.00227 0.00228 -2.91061 D7 2.90774 -0.00018 0.00000 -0.00095 -0.00095 2.90680 D8 0.01484 -0.00001 0.00000 0.00175 0.00175 0.01659 D9 0.61373 0.00027 0.00000 0.00714 0.00715 0.62088 D10 -3.02056 0.00030 0.00000 0.00065 0.00066 -3.01990 D11 -2.77806 0.00009 0.00000 0.00444 0.00444 -2.77362 D12 -0.12917 0.00012 0.00000 -0.00205 -0.00205 -0.13121 D13 -0.10826 -0.00019 0.00000 -0.00233 -0.00235 -0.11060 D14 -2.80356 0.00009 0.00000 -0.00086 -0.00091 -2.80447 D15 2.49705 -0.00024 0.00000 -0.00987 -0.00986 2.48719 D16 -0.19826 0.00004 0.00000 -0.00841 -0.00842 -0.20668 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000181 0.000300 YES Maximum Displacement 0.030115 0.001800 NO RMS Displacement 0.010908 0.001200 NO Predicted change in Energy=-1.825954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107861 -0.027713 0.040903 2 6 0 -0.006428 0.100711 1.412061 3 6 0 1.234827 0.113034 2.074087 4 6 0 2.428447 -0.027992 1.381152 5 6 0 2.190035 -1.971142 0.396485 6 6 0 1.127586 -1.921855 -0.482040 7 1 0 0.212213 -2.489906 -0.382558 8 9 0 1.381802 -1.563567 -1.773620 9 1 0 2.069478 -2.544094 1.307173 10 1 0 3.194233 -1.917228 -0.011026 11 1 0 2.542865 0.401068 0.390796 12 1 0 3.360873 -0.128279 1.932097 13 1 0 1.240574 -0.003501 3.156604 14 1 0 -0.905541 -0.009249 2.016962 15 1 0 -1.081286 -0.161790 -0.425009 16 1 0 0.657267 0.355963 -0.623631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380890 0.000000 3 C 2.440585 1.406820 0.000000 4 C 2.868644 2.438470 1.387363 0.000000 5 C 3.030459 3.185658 2.840873 2.191401 0.000000 6 C 2.321115 2.994057 3.268954 2.958114 1.379505 7 H 2.518762 3.159075 3.722383 3.752783 2.188105 8 F 2.805430 3.852994 4.199695 3.661425 2.351322 9 H 3.560396 3.363834 2.888794 2.542656 1.082663 10 H 3.804837 4.042460 3.508409 2.468562 1.085074 11 H 2.707881 2.762624 2.151138 1.085351 2.398312 12 H 3.952068 3.414907 2.144404 1.087666 2.669290 13 H 3.395063 2.146929 1.088787 2.136322 3.520134 14 H 2.131067 1.089220 2.144619 3.394124 4.007189 15 H 1.087477 2.144540 3.418389 3.949473 3.827551 16 H 1.083620 2.156313 2.769525 2.702527 2.967395 6 7 8 9 10 6 C 0.000000 7 H 1.081889 0.000000 8 F 1.364249 2.039876 0.000000 9 H 2.115567 2.511485 3.305392 0.000000 10 H 2.119648 3.059156 2.552787 1.842738 0.000000 11 H 2.856716 3.793117 3.145242 3.120548 2.441360 12 H 3.746004 4.566068 4.439495 2.809697 2.646476 13 H 4.114922 4.445830 5.173090 3.249937 4.184855 14 H 3.746556 3.627772 4.692159 3.972402 4.955933 15 H 2.824924 2.663656 3.138556 4.313135 4.640367 16 H 2.330173 2.890529 2.352025 3.759345 3.461052 11 12 13 14 15 11 H 0.000000 12 H 1.823446 0.000000 13 H 3.083720 2.451664 0.000000 14 H 3.834616 4.268918 2.429944 0.000000 15 H 3.757235 5.028901 4.271304 2.453035 0.000000 16 H 2.141629 3.751762 3.841827 3.090061 1.824852 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.267409 1.511195 -0.253391 2 6 0 1.475403 1.051765 0.232952 3 6 0 1.905854 -0.273657 0.040306 4 6 0 1.122889 -1.200555 -0.632451 5 6 0 -0.715476 -1.237708 0.559721 6 6 0 -1.313567 0.005134 0.533926 7 1 0 -1.436522 0.653423 1.391299 8 9 0 -2.232567 0.252465 -0.443542 9 1 0 -0.244765 -1.555455 1.481473 10 1 0 -1.134862 -2.020712 -0.063502 11 1 0 0.509161 -0.894100 -1.473528 12 1 0 1.432734 -2.242641 -0.665193 13 1 0 2.751054 -0.629472 0.627238 14 1 0 2.019307 1.665058 0.950198 15 1 0 -0.091918 2.500137 0.021354 16 1 0 -0.166159 1.114533 -1.163836 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9284338 2.0133148 1.5477553 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.5183556032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -333.773461946 A.U. after 11 cycles Convg = 0.3600D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041642 -0.000024387 0.000034355 2 6 -0.000043674 0.000109366 -0.000101721 3 6 0.000080288 -0.000042472 -0.000020603 4 6 0.000031405 -0.000013582 -0.000042904 5 6 -0.000027387 0.000022347 -0.000019628 6 6 0.000102521 0.000075227 -0.000056460 7 1 0.000017610 0.000013410 -0.000016010 8 9 -0.000028690 -0.000084103 0.000078581 9 1 -0.000004231 -0.000018157 0.000005153 10 1 0.000001132 0.000066784 0.000054410 11 1 0.000045375 -0.000047119 0.000046081 12 1 0.000009246 -0.000039326 0.000011895 13 1 -0.000003736 0.000000628 -0.000009660 14 1 -0.000006017 -0.000014895 -0.000015810 15 1 -0.000078998 -0.000060616 0.000005680 16 1 -0.000053202 0.000056896 0.000046640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109366 RMS 0.000047871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139944 RMS 0.000056804 Search for a saddle point. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- -0.03180 0.00354 0.00662 0.00877 0.01737 Eigenvalues --- 0.01821 0.02044 0.02130 0.02337 0.02530 Eigenvalues --- 0.02623 0.02963 0.03222 0.03460 0.04900 Eigenvalues --- 0.09285 0.10064 0.10677 0.10997 0.11053 Eigenvalues --- 0.11801 0.13540 0.13837 0.14495 0.17255 Eigenvalues --- 0.19330 0.21466 0.23440 0.32056 0.32491 Eigenvalues --- 0.33071 0.33616 0.34068 0.34311 0.34950 Eigenvalues --- 0.35658 0.36754 0.38313 0.46380 0.49364 Eigenvalues --- 0.53587 0.556241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08536 0.41906 0.07934 0.13855 -0.01369 R6 R7 R8 R9 R10 1 -0.01135 0.09275 0.00077 -0.09453 0.20938 R11 R12 R13 R14 R15 1 -0.03611 0.00157 0.40840 0.12681 0.07406 R16 R17 R18 R19 R20 1 -0.01230 -0.01205 -0.12475 -0.01068 -0.00988 R21 R22 R23 R24 R25 1 0.09662 0.23403 -0.01034 -0.00931 0.24613 R26 R27 A1 A2 A3 1 0.13562 -0.08765 0.04324 0.03212 0.01517 A4 A5 A6 A7 A8 1 0.02653 -0.00158 -0.02704 0.04363 -0.03355 A9 A10 A11 A12 A13 1 -0.00850 0.06327 0.04252 0.01981 0.04001 A14 A15 A16 A17 A18 1 0.09080 0.01481 0.05143 0.07300 -0.01370 D1 D2 D3 D4 D5 1 -0.10312 -0.08833 0.16355 0.17834 0.01142 D6 D7 D8 D9 D10 1 0.00582 -0.00032 -0.00591 -0.18789 0.10212 D11 D12 D13 D14 D15 1 -0.18570 0.10432 0.04145 -0.25525 0.32436 D16 1 0.02765 RFO step: Lambda0=4.212806937D-08 Lambda=-2.39100167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290117 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60950 -0.00007 0.00000 -0.00016 -0.00016 2.60935 R2 4.38627 0.00004 0.00000 0.00513 0.00513 4.39140 R3 4.75977 -0.00007 0.00000 0.00249 0.00249 4.76226 R4 5.30149 0.00001 0.00000 0.00514 0.00514 5.30663 R5 2.05503 0.00001 0.00000 0.00018 0.00018 2.05521 R6 2.04775 -0.00005 0.00000 -0.00009 -0.00009 2.04765 R7 2.65851 0.00012 0.00000 0.00007 0.00007 2.65857 R8 2.05833 0.00000 0.00000 0.00004 0.00004 2.05837 R9 2.62174 0.00004 0.00000 0.00030 0.00030 2.62204 R10 5.36847 -0.00007 0.00000 -0.00256 -0.00256 5.36591 R11 5.45903 0.00001 0.00000 0.00113 0.00113 5.46016 R12 2.05751 -0.00001 0.00000 -0.00002 -0.00002 2.05749 R13 4.14115 0.00000 0.00000 -0.00577 -0.00577 4.13538 R14 4.80492 0.00001 0.00000 -0.00024 -0.00024 4.80468 R15 4.66491 -0.00007 0.00000 -0.00714 -0.00714 4.65777 R16 2.05102 -0.00003 0.00000 -0.00004 -0.00004 2.05097 R17 2.05539 -0.00001 0.00000 0.00008 0.00008 2.05547 R18 2.60689 0.00001 0.00000 -0.00005 -0.00005 2.60684 R19 2.04594 0.00001 0.00000 0.00013 0.00013 2.04606 R20 2.05049 0.00002 0.00000 -0.00002 -0.00002 2.05047 R21 4.53215 -0.00006 0.00000 -0.00370 -0.00370 4.52845 R22 5.04423 0.00005 0.00000 -0.00634 -0.00634 5.03789 R23 2.04447 0.00000 0.00000 -0.00010 -0.00010 2.04438 R24 2.57806 -0.00011 0.00000 -0.00043 -0.00043 2.57763 R25 5.33833 0.00010 0.00000 0.00641 0.00641 5.34475 R26 4.40339 0.00000 0.00000 0.00233 0.00232 4.40571 R27 4.44468 0.00000 0.00000 0.00059 0.00059 4.44528 A1 2.09744 0.00002 0.00000 -0.00032 -0.00032 2.09712 A2 2.12250 -0.00004 0.00000 0.00017 0.00018 2.12268 A3 1.99648 0.00003 0.00000 0.00047 0.00047 1.99696 A4 2.13281 0.00009 0.00000 0.00074 0.00074 2.13355 A5 2.07307 -0.00006 0.00000 -0.00043 -0.00043 2.07263 A6 2.05767 -0.00005 0.00000 -0.00041 -0.00041 2.05726 A7 2.12136 0.00013 0.00000 0.00035 0.00035 2.12172 A8 2.06189 -0.00008 0.00000 -0.00035 -0.00035 2.06154 A9 2.07278 -0.00006 0.00000 -0.00023 -0.00023 2.07255 A10 2.10164 0.00006 0.00000 0.00018 0.00018 2.10182 A11 2.08740 0.00000 0.00000 -0.00051 -0.00051 2.08689 A12 1.99137 -0.00004 0.00000 -0.00027 -0.00027 1.99109 A13 2.05876 -0.00002 0.00000 -0.00054 -0.00054 2.05822 A14 2.06214 0.00003 0.00000 0.00004 0.00004 2.06218 A15 2.03225 0.00000 0.00000 -0.00047 -0.00047 2.03178 A16 2.18256 -0.00004 0.00000 0.00021 0.00021 2.18277 A17 2.05871 0.00004 0.00000 0.00019 0.00019 2.05890 A18 1.96341 -0.00003 0.00000 -0.00003 -0.00003 1.96339 D1 3.00410 -0.00014 0.00000 -0.00207 -0.00208 3.00203 D2 0.07872 -0.00006 0.00000 -0.00148 -0.00149 0.07724 D3 -0.54346 -0.00011 0.00000 -0.00101 -0.00101 -0.54447 D4 2.81434 -0.00003 0.00000 -0.00042 -0.00042 2.81392 D5 -0.02040 0.00000 0.00000 -0.00118 -0.00118 -0.02158 D6 -2.91061 0.00006 0.00000 -0.00010 -0.00010 -2.91070 D7 2.90680 -0.00008 0.00000 -0.00177 -0.00177 2.90503 D8 0.01659 -0.00002 0.00000 -0.00069 -0.00069 0.01590 D9 0.62088 0.00007 0.00000 0.00184 0.00184 0.62272 D10 -3.01990 0.00011 0.00000 0.00040 0.00040 -3.01950 D11 -2.77362 0.00001 0.00000 0.00074 0.00074 -2.77288 D12 -0.13121 0.00005 0.00000 -0.00071 -0.00071 -0.13192 D13 -0.11060 -0.00005 0.00000 0.00095 0.00095 -0.10966 D14 -2.80447 0.00004 0.00000 -0.00005 -0.00005 -2.80453 D15 2.48719 -0.00004 0.00000 -0.00104 -0.00104 2.48615 D16 -0.20668 0.00006 0.00000 -0.00204 -0.00205 -0.20872 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008457 0.001800 NO RMS Displacement 0.002904 0.001200 NO Predicted change in Energy=-1.174613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110408 -0.027244 0.041429 2 6 0 -0.006603 0.101692 1.412278 3 6 0 1.235310 0.113676 2.073148 4 6 0 2.428519 -0.029645 1.379657 5 6 0 2.190064 -1.970935 0.398127 6 6 0 1.129644 -1.921355 -0.482789 7 1 0 0.214125 -2.489526 -0.385935 8 9 0 1.386277 -1.561194 -1.773130 9 1 0 2.067300 -2.545353 1.307676 10 1 0 3.195212 -1.917580 -0.007086 11 1 0 2.543567 0.399183 0.389299 12 1 0 3.360879 -0.130399 1.930717 13 1 0 1.241629 -0.002302 3.155711 14 1 0 -0.904940 -0.008114 2.018401 15 1 0 -1.084738 -0.162879 -0.422351 16 1 0 0.653247 0.356437 -0.624715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380807 0.000000 3 C 2.441044 1.406855 0.000000 4 C 2.870019 2.438880 1.387522 0.000000 5 C 3.032712 3.185849 2.839516 2.188349 0.000000 6 C 2.323831 2.995840 3.268842 2.955394 1.379480 7 H 2.520078 3.161756 3.723784 3.751250 2.188156 8 F 2.808148 3.853846 4.197836 3.656771 2.351237 9 H 3.561835 3.364352 2.889392 2.542528 1.082730 10 H 3.808260 4.042731 3.506363 2.464786 1.085065 11 H 2.710430 2.763757 2.151371 1.085328 2.396352 12 H 3.953465 3.415052 2.144271 1.087710 2.665936 13 H 3.395199 2.146732 1.088776 2.136310 3.518425 14 H 2.130743 1.089244 2.144412 3.394173 4.007120 15 H 1.087570 2.144350 3.418570 3.950691 3.829698 16 H 1.083571 2.156302 2.770595 2.705209 2.970636 6 7 8 9 10 6 C 0.000000 7 H 1.081838 0.000000 8 F 1.364022 2.039620 0.000000 9 H 2.115263 2.511114 3.305106 0.000000 10 H 2.119641 3.059008 2.553070 1.842520 0.000000 11 H 2.853877 3.791032 3.139824 3.120983 2.439089 12 H 3.743121 4.564474 4.434491 2.809543 2.641315 13 H 4.115092 4.448067 5.171512 3.250242 4.181872 14 H 3.749130 3.631879 4.694405 3.972018 4.955795 15 H 2.828317 2.664893 3.144170 4.313296 4.644286 16 H 2.331402 2.889524 2.352339 3.762189 3.466152 11 12 13 14 15 11 H 0.000000 12 H 1.823301 0.000000 13 H 3.083710 2.451170 0.000000 14 H 3.835631 4.268472 2.429253 0.000000 15 H 3.760224 5.030059 4.270866 2.452254 0.000000 16 H 2.145544 3.754799 3.842721 3.089807 1.825166 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.271267 1.513447 -0.251759 2 6 0 1.478373 1.049386 0.232152 3 6 0 1.904621 -0.277269 0.038394 4 6 0 1.117548 -1.202436 -0.632277 5 6 0 -0.716425 -1.236277 0.561150 6 6 0 -1.313933 0.006786 0.533927 7 1 0 -1.437145 0.656023 1.390480 8 9 0 -2.231310 0.254253 -0.444713 9 1 0 -0.247246 -1.553295 1.484013 10 1 0 -1.136403 -2.019944 -0.060824 11 1 0 0.503692 -0.895118 -1.472917 12 1 0 1.424988 -2.245280 -0.665016 13 1 0 2.749742 -0.635408 0.624004 14 1 0 2.025119 1.660324 0.949282 15 1 0 -0.084690 2.502859 0.026031 16 1 0 -0.164981 1.119742 -1.162149 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9249986 2.0144476 1.5480167 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.5171328998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the read-write file: 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) 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(RB+HF-LYP) = -333.773463079 A.U. after 9 cycles Convg = 0.4713D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018103 -0.000081364 -0.000012592 2 6 -0.000006169 0.000035064 0.000008506 3 6 0.000008342 -0.000043884 -0.000030244 4 6 0.000028689 -0.000042582 -0.000015188 5 6 0.000024624 0.000049366 0.000034899 6 6 -0.000035120 0.000028917 -0.000016974 7 1 -0.000009827 0.000004162 0.000007907 8 9 0.000011303 -0.000015816 -0.000021890 9 1 -0.000006521 0.000033058 0.000017276 10 1 0.000003662 0.000022346 0.000011785 11 1 0.000016031 -0.000004084 0.000018577 12 1 -0.000000535 -0.000008099 0.000000554 13 1 0.000000276 0.000006571 -0.000002022 14 1 -0.000000048 -0.000000742 -0.000005046 15 1 -0.000008464 -0.000018005 0.000001030 16 1 -0.000008139 0.000035094 0.000003422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081364 RMS 0.000023464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054736 RMS 0.000020801 Search for a saddle point. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 Eigenvalues --- -0.03165 0.00330 0.00659 0.00961 0.01735 Eigenvalues --- 0.01822 0.02033 0.02089 0.02336 0.02513 Eigenvalues --- 0.02615 0.02944 0.03212 0.03429 0.04883 Eigenvalues --- 0.09269 0.10063 0.10667 0.10995 0.11051 Eigenvalues --- 0.11800 0.13538 0.13826 0.14478 0.17250 Eigenvalues --- 0.19253 0.21457 0.23401 0.32053 0.32484 Eigenvalues --- 0.33074 0.33614 0.34068 0.34310 0.34946 Eigenvalues --- 0.35654 0.36748 0.38307 0.46346 0.49354 Eigenvalues --- 0.53581 0.555711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08457 0.40431 0.07626 0.12115 -0.01466 R6 R7 R8 R9 R10 1 -0.01119 0.09171 0.00067 -0.09506 0.21587 R11 R12 R13 R14 R15 1 -0.03796 0.00159 0.42077 0.12620 0.09527 R16 R17 R18 R19 R20 1 -0.01151 -0.01260 -0.12419 -0.01105 -0.00984 R21 R22 R23 R24 R25 1 0.10634 0.24775 -0.01009 -0.00744 0.22774 R26 R27 A1 A2 A3 1 0.12801 -0.09170 0.04432 0.03303 0.01259 A4 A5 A6 A7 A8 1 0.02304 0.00052 -0.02466 0.03953 -0.03066 A9 A10 A11 A12 A13 1 -0.00635 0.06069 0.04471 0.02098 0.04205 A14 A15 A16 A17 A18 1 0.08913 0.01593 0.05163 0.07136 -0.01323 D1 D2 D3 D4 D5 1 -0.09325 -0.08418 0.17179 0.18085 0.01337 D6 D7 D8 D9 D10 1 0.00322 0.00729 -0.00286 -0.19366 0.09751 D11 D12 D13 D14 D15 1 -0.18680 0.10437 0.04186 -0.25316 0.32674 D16 1 0.03173 RFO step: Lambda0=3.859510158D-08 Lambda=-2.68388136D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093305 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60935 0.00001 0.00000 -0.00011 -0.00011 2.60924 R2 4.39140 -0.00002 0.00000 0.00203 0.00203 4.39343 R3 4.76226 -0.00002 0.00000 0.00021 0.00021 4.76247 R4 5.30663 0.00001 0.00000 0.00227 0.00227 5.30890 R5 2.05521 0.00000 0.00000 0.00001 0.00001 2.05522 R6 2.04765 0.00001 0.00000 0.00005 0.00005 2.04770 R7 2.65857 0.00003 0.00000 0.00013 0.00013 2.65870 R8 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R9 2.62204 0.00003 0.00000 -0.00007 -0.00007 2.62196 R10 5.36591 -0.00004 0.00000 -0.00123 -0.00123 5.36468 R11 5.46016 -0.00002 0.00000 -0.00254 -0.00254 5.45762 R12 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 R13 4.13538 0.00000 0.00000 -0.00093 -0.00093 4.13445 R14 4.80468 -0.00003 0.00000 -0.00122 -0.00122 4.80346 R15 4.65777 -0.00002 0.00000 -0.00191 -0.00191 4.65586 R16 2.05097 -0.00001 0.00000 -0.00004 -0.00004 2.05094 R17 2.05547 -0.00001 0.00000 0.00000 0.00000 2.05548 R18 2.60684 0.00005 0.00000 -0.00013 -0.00013 2.60670 R19 2.04606 0.00002 0.00000 -0.00002 -0.00002 2.04605 R20 2.05047 0.00001 0.00000 -0.00003 -0.00003 2.05044 R21 4.52845 -0.00002 0.00000 -0.00048 -0.00048 4.52797 R22 5.03789 0.00003 0.00000 -0.00131 -0.00131 5.03658 R23 2.04438 0.00002 0.00000 -0.00001 -0.00001 2.04436 R24 2.57763 0.00001 0.00000 -0.00007 -0.00007 2.57756 R25 5.34475 0.00001 0.00000 0.00225 0.00225 5.34700 R26 4.40571 0.00000 0.00000 0.00127 0.00127 4.40698 R27 4.44528 0.00000 0.00000 0.00109 0.00109 4.44637 A1 2.09712 0.00001 0.00000 0.00000 0.00000 2.09712 A2 2.12268 -0.00002 0.00000 0.00002 0.00002 2.12270 A3 1.99696 0.00001 0.00000 0.00013 0.00013 1.99708 A4 2.13355 0.00004 0.00000 0.00023 0.00023 2.13378 A5 2.07263 -0.00002 0.00000 -0.00010 -0.00010 2.07253 A6 2.05726 -0.00002 0.00000 -0.00016 -0.00016 2.05710 A7 2.12172 0.00005 0.00000 0.00030 0.00030 2.12201 A8 2.06154 -0.00003 0.00000 -0.00018 -0.00018 2.06137 A9 2.07255 -0.00002 0.00000 -0.00013 -0.00013 2.07241 A10 2.10182 0.00001 0.00000 0.00021 0.00021 2.10203 A11 2.08689 0.00001 0.00000 -0.00006 -0.00006 2.08684 A12 1.99109 -0.00001 0.00000 0.00000 0.00000 1.99109 A13 2.05822 -0.00001 0.00000 -0.00008 -0.00008 2.05814 A14 2.06218 0.00000 0.00000 0.00028 0.00028 2.06246 A15 2.03178 0.00000 0.00000 0.00008 0.00008 2.03186 A16 2.18277 -0.00001 0.00000 0.00021 0.00021 2.18299 A17 2.05890 0.00000 0.00000 0.00011 0.00011 2.05901 A18 1.96339 0.00000 0.00000 0.00008 0.00008 1.96346 D1 3.00203 -0.00003 0.00000 -0.00055 -0.00055 3.00148 D2 0.07724 -0.00001 0.00000 -0.00039 -0.00039 0.07684 D3 -0.54447 -0.00004 0.00000 -0.00009 -0.00009 -0.54456 D4 2.81392 -0.00002 0.00000 0.00007 0.00007 2.81399 D5 -0.02158 0.00001 0.00000 -0.00015 -0.00015 -0.02172 D6 -2.91070 0.00002 0.00000 -0.00008 -0.00008 -2.91078 D7 2.90503 -0.00002 0.00000 -0.00029 -0.00029 2.90473 D8 0.01590 0.00000 0.00000 -0.00022 -0.00022 0.01568 D9 0.62272 0.00003 0.00000 0.00003 0.00003 0.62275 D10 -3.01950 0.00004 0.00000 0.00037 0.00037 -3.01913 D11 -2.77288 0.00001 0.00000 -0.00005 -0.00005 -2.77293 D12 -0.13192 0.00002 0.00000 0.00030 0.00030 -0.13162 D13 -0.10966 0.00000 0.00000 -0.00016 -0.00016 -0.10982 D14 -2.80453 0.00001 0.00000 -0.00127 -0.00127 -2.80579 D15 2.48615 -0.00001 0.00000 0.00037 0.00037 2.48652 D16 -0.20872 0.00001 0.00000 -0.00073 -0.00073 -0.20946 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.148994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111213 -0.027101 0.041574 2 6 0 -0.006606 0.101717 1.412317 3 6 0 1.235603 0.113623 2.072778 4 6 0 2.428727 -0.029816 1.379246 5 6 0 2.189911 -1.970913 0.398512 6 6 0 1.130259 -1.921439 -0.483224 7 1 0 0.214396 -2.489145 -0.386991 8 9 0 1.387680 -1.560794 -1.773235 9 1 0 2.066092 -2.544699 1.308305 10 1 0 3.195487 -1.917781 -0.005620 11 1 0 2.543958 0.398864 0.388866 12 1 0 3.361045 -0.130929 1.930313 13 1 0 1.242107 -0.002370 3.155343 14 1 0 -0.904626 -0.008257 2.018880 15 1 0 -1.085774 -0.163166 -0.421605 16 1 0 0.652038 0.356667 -0.625022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380751 0.000000 3 C 2.441210 1.406924 0.000000 4 C 2.870657 2.439107 1.387483 0.000000 5 C 3.033312 3.185637 2.838866 2.187859 0.000000 6 C 2.324905 2.996448 3.268902 2.955173 1.379408 7 H 2.520189 3.162106 3.723940 3.751153 2.188204 8 F 2.809346 3.854311 4.197454 3.655927 2.351224 9 H 3.561400 3.363096 2.888046 2.541883 1.082721 10 H 3.809353 4.042563 3.505352 2.463775 1.085048 11 H 2.711455 2.764258 2.151445 1.085310 2.396098 12 H 3.954073 3.415189 2.144203 1.087711 2.665241 13 H 3.395239 2.146685 1.088780 2.136198 3.517615 14 H 2.130633 1.089244 2.144374 3.394236 4.006715 15 H 1.087574 2.144303 3.418677 3.951274 3.830229 16 H 1.083596 2.156284 2.770874 2.706120 2.971583 6 7 8 9 10 6 C 0.000000 7 H 1.081830 0.000000 8 F 1.363986 2.039633 0.000000 9 H 2.115138 2.511154 3.305177 0.000000 10 H 2.119737 3.059217 2.553442 1.842541 0.000000 11 H 2.853575 3.790700 3.138776 3.120622 2.438638 12 H 3.742658 4.564261 4.433390 2.808929 2.639713 13 H 4.115156 4.448412 5.171146 3.248683 4.180452 14 H 3.749873 3.632524 4.695229 3.970342 4.955382 15 H 2.829509 2.664923 3.146147 4.312603 4.645526 16 H 2.332074 2.889089 2.352917 3.762343 3.467839 11 12 13 14 15 11 H 0.000000 12 H 1.823286 0.000000 13 H 3.083699 2.450943 0.000000 14 H 3.836069 4.268353 2.429001 0.000000 15 H 3.761342 5.030582 4.270766 2.452097 0.000000 16 H 2.146884 3.755823 3.842948 3.089755 1.825265 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.272284 1.514199 -0.251499 2 6 0 1.479027 1.048864 0.231936 3 6 0 1.904188 -0.278178 0.037952 4 6 0 1.116452 -1.202965 -0.632383 5 6 0 -0.716488 -1.235694 0.561765 6 6 0 -1.314238 0.007162 0.533976 7 1 0 -1.437204 0.657150 1.389984 8 9 0 -2.231243 0.254310 -0.445043 9 1 0 -0.246619 -1.551798 1.484578 10 1 0 -1.136223 -2.019982 -0.059561 11 1 0 0.502457 -0.895619 -1.472886 12 1 0 1.423207 -2.246021 -0.664798 13 1 0 2.749230 -0.636849 0.623361 14 1 0 2.026451 1.659129 0.949122 15 1 0 -0.082847 2.503714 0.026996 16 1 0 -0.164622 1.121160 -1.161890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9238901 2.0145137 1.5479872 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.5100931995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the read-write file: 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) 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(RB+HF-LYP) = -333.773463139 A.U. after 8 cycles Convg = 0.5908D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000480 -0.000034566 -0.000004022 2 6 0.000002797 0.000014604 0.000005509 3 6 -0.000008048 -0.000007664 -0.000004659 4 6 0.000008306 -0.000013697 0.000001002 5 6 0.000006196 0.000012977 0.000019070 6 6 -0.000010008 0.000014936 -0.000011699 7 1 -0.000005388 0.000005304 0.000008132 8 9 0.000007996 -0.000012154 -0.000019325 9 1 0.000002031 0.000006459 0.000006997 10 1 0.000004780 0.000007103 -0.000004649 11 1 0.000003776 0.000003656 0.000002042 12 1 0.000000680 0.000007078 0.000003221 13 1 -0.000000192 0.000002047 -0.000002716 14 1 -0.000001039 -0.000002068 -0.000001184 15 1 -0.000004548 -0.000007183 -0.000001048 16 1 -0.000006859 0.000003168 0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034566 RMS 0.000009182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023512 RMS 0.000007690 Search for a saddle point. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 Eigenvalues --- -0.03141 0.00310 0.00724 0.00874 0.01673 Eigenvalues --- 0.01819 0.02045 0.02096 0.02343 0.02499 Eigenvalues --- 0.02624 0.02956 0.03208 0.03420 0.04891 Eigenvalues --- 0.09259 0.10063 0.10664 0.10996 0.11057 Eigenvalues --- 0.11800 0.13537 0.13826 0.14470 0.17244 Eigenvalues --- 0.19225 0.21453 0.23403 0.32051 0.32482 Eigenvalues --- 0.33071 0.33612 0.34067 0.34310 0.34947 Eigenvalues --- 0.35650 0.36745 0.38303 0.46333 0.49342 Eigenvalues --- 0.53577 0.555871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08390 0.39078 0.07734 0.10229 -0.01488 R6 R7 R8 R9 R10 1 -0.01175 0.09066 0.00068 -0.09473 0.23044 R11 R12 R13 R14 R15 1 -0.01015 0.00149 0.43092 0.13953 0.11366 R16 R17 R18 R19 R20 1 -0.01087 -0.01282 -0.12333 -0.01062 -0.00952 R21 R22 R23 R24 R25 1 0.11129 0.26097 -0.00981 -0.00601 0.21418 R26 R27 A1 A2 A3 1 0.11162 -0.11043 0.04422 0.03433 0.01073 A4 A5 A6 A7 A8 1 0.02122 0.00142 -0.02315 0.03633 -0.02869 A9 A10 A11 A12 A13 1 -0.00489 0.05805 0.04545 0.02113 0.04295 A14 A15 A16 A17 A18 1 0.08577 0.01540 0.05079 0.07009 -0.01350 D1 D2 D3 D4 D5 1 -0.08636 -0.08065 0.17667 0.18239 0.01517 D6 D7 D8 D9 D10 1 0.00376 0.01234 0.00094 -0.19426 0.09328 D11 D12 D13 D14 D15 1 -0.18607 0.10147 0.04611 -0.24322 0.32548 D16 1 0.03616 RFO step: Lambda0=6.266389376D-09 Lambda=-3.34856927D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020757 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60924 0.00001 0.00000 -0.00002 -0.00002 2.60922 R2 4.39343 -0.00001 0.00000 0.00041 0.00041 4.39384 R3 4.76247 -0.00001 0.00000 -0.00025 -0.00025 4.76222 R4 5.30890 0.00001 0.00000 0.00077 0.00077 5.30966 R5 2.05522 0.00000 0.00000 0.00001 0.00001 2.05523 R6 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04769 R7 2.65870 0.00000 0.00000 0.00002 0.00002 2.65872 R8 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R9 2.62196 0.00001 0.00000 -0.00002 -0.00002 2.62194 R10 5.36468 -0.00001 0.00000 -0.00004 -0.00004 5.36464 R11 5.45762 -0.00001 0.00000 -0.00038 -0.00038 5.45723 R12 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R13 4.13445 0.00000 0.00000 0.00006 0.00006 4.13451 R14 4.80346 -0.00001 0.00000 -0.00040 -0.00040 4.80307 R15 4.65586 0.00000 0.00000 0.00006 0.00006 4.65592 R16 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R17 2.05548 -0.00001 0.00000 0.00001 0.00001 2.05548 R18 2.60670 0.00002 0.00000 -0.00001 -0.00001 2.60669 R19 2.04605 0.00001 0.00000 0.00000 0.00000 2.04604 R20 2.05044 0.00001 0.00000 0.00001 0.00001 2.05045 R21 4.52797 -0.00001 0.00000 0.00007 0.00007 4.52804 R22 5.03658 0.00002 0.00000 0.00006 0.00006 5.03663 R23 2.04436 0.00001 0.00000 0.00000 0.00000 2.04436 R24 2.57756 0.00001 0.00000 0.00000 0.00000 2.57756 R25 5.34700 0.00000 0.00000 0.00047 0.00047 5.34746 R26 4.40698 -0.00001 0.00000 0.00035 0.00035 4.40733 R27 4.44637 0.00000 0.00000 0.00098 0.00098 4.44735 A1 2.09712 0.00000 0.00000 0.00000 0.00000 2.09711 A2 2.12270 0.00000 0.00000 -0.00002 -0.00002 2.12267 A3 1.99708 0.00000 0.00000 0.00003 0.00003 1.99711 A4 2.13378 0.00001 0.00000 0.00006 0.00006 2.13384 A5 2.07253 -0.00001 0.00000 -0.00003 -0.00003 2.07250 A6 2.05710 -0.00001 0.00000 -0.00004 -0.00004 2.05706 A7 2.12201 0.00002 0.00000 0.00009 0.00009 2.12210 A8 2.06137 -0.00001 0.00000 -0.00004 -0.00004 2.06132 A9 2.07241 -0.00001 0.00000 -0.00004 -0.00004 2.07238 A10 2.10203 0.00000 0.00000 0.00003 0.00003 2.10206 A11 2.08684 0.00000 0.00000 -0.00002 -0.00002 2.08682 A12 1.99109 0.00000 0.00000 0.00000 0.00000 1.99109 A13 2.05814 0.00000 0.00000 0.00004 0.00004 2.05817 A14 2.06246 -0.00001 0.00000 -0.00005 -0.00005 2.06241 A15 2.03186 0.00000 0.00000 0.00006 0.00006 2.03192 A16 2.18299 0.00000 0.00000 0.00002 0.00002 2.18300 A17 2.05901 0.00001 0.00000 0.00006 0.00006 2.05907 A18 1.96346 0.00000 0.00000 0.00002 0.00002 1.96348 D1 3.00148 -0.00001 0.00000 -0.00005 -0.00005 3.00143 D2 0.07684 0.00000 0.00000 0.00003 0.00003 0.07687 D3 -0.54456 -0.00001 0.00000 -0.00003 -0.00003 -0.54459 D4 2.81399 -0.00001 0.00000 0.00006 0.00006 2.81405 D5 -0.02172 0.00001 0.00000 0.00011 0.00011 -0.02162 D6 -2.91078 0.00001 0.00000 0.00009 0.00009 -2.91069 D7 2.90473 0.00000 0.00000 0.00003 0.00003 2.90476 D8 0.01568 0.00000 0.00000 0.00001 0.00001 0.01569 D9 0.62275 0.00001 0.00000 -0.00002 -0.00002 0.62273 D10 -3.01913 0.00001 0.00000 0.00002 0.00002 -3.01911 D11 -2.77293 0.00001 0.00000 0.00000 0.00000 -2.77293 D12 -0.13162 0.00001 0.00000 0.00004 0.00004 -0.13159 D13 -0.10982 0.00001 0.00000 0.00043 0.00043 -0.10939 D14 -2.80579 0.00001 0.00000 0.00016 0.00016 -2.80563 D15 2.48652 0.00000 0.00000 0.00054 0.00054 2.48706 D16 -0.20946 0.00000 0.00000 0.00027 0.00027 -0.20919 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.360960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3808 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3249 -DE/DX = 0.0 ! ! R3 R(1,7) 2.5202 -DE/DX = 0.0 ! ! R4 R(1,8) 2.8093 -DE/DX = 0.0 ! ! R5 R(1,15) 1.0876 -DE/DX = 0.0 ! ! R6 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4069 -DE/DX = 0.0 ! ! R8 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R10 R(3,5) 2.8389 -DE/DX = 0.0 ! ! R11 R(3,9) 2.888 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(4,5) 2.1879 -DE/DX = 0.0 ! ! R14 R(4,9) 2.5419 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4638 -DE/DX = 0.0 ! ! R16 R(4,11) 1.0853 -DE/DX = 0.0 ! ! R17 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R18 R(5,6) 1.3794 -DE/DX = 0.0 ! ! R19 R(5,9) 1.0827 -DE/DX = 0.0 ! ! R20 R(5,10) 1.085 -DE/DX = 0.0 ! ! R21 R(5,11) 2.3961 -DE/DX = 0.0 ! ! R22 R(5,12) 2.6652 -DE/DX = 0.0 ! ! R23 R(6,7) 1.0818 -DE/DX = 0.0 ! ! R24 R(6,8) 1.364 -DE/DX = 0.0 ! ! R25 R(6,15) 2.8295 -DE/DX = 0.0 ! ! R26 R(6,16) 2.3321 -DE/DX = 0.0 ! ! R27 R(8,16) 2.3529 -DE/DX = 0.0 ! ! A1 A(2,1,15) 120.156 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.6215 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.4245 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2568 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7474 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.8633 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5823 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.1077 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.7406 -DE/DX = 0.0 ! ! A10 A(3,4,11) 120.4373 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.567 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.0811 -DE/DX = 0.0 ! ! A13 A(6,5,9) 117.9226 -DE/DX = 0.0 ! ! A14 A(6,5,10) 118.1703 -DE/DX = 0.0 ! ! A15 A(9,5,10) 116.417 -DE/DX = 0.0 ! ! A16 A(5,6,7) 125.0759 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.9726 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.4982 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 171.9719 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 4.4027 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -31.201 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 161.2299 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -1.2447 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -166.7754 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 166.429 -DE/DX = 0.0 ! ! D8 D(14,2,3,13) 0.8983 -DE/DX = 0.0 ! ! D9 D(2,3,4,11) 35.6809 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) -172.9836 -DE/DX = 0.0 ! ! D11 D(13,3,4,11) -158.8771 -DE/DX = 0.0 ! ! D12 D(13,3,4,12) -7.5416 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) -6.292 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -160.7602 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 142.4672 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -12.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111213 -0.027101 0.041574 2 6 0 -0.006606 0.101717 1.412317 3 6 0 1.235603 0.113623 2.072778 4 6 0 2.428727 -0.029816 1.379246 5 6 0 2.189911 -1.970913 0.398512 6 6 0 1.130259 -1.921439 -0.483224 7 1 0 0.214396 -2.489145 -0.386991 8 9 0 1.387680 -1.560794 -1.773235 9 1 0 2.066092 -2.544699 1.308305 10 1 0 3.195487 -1.917781 -0.005620 11 1 0 2.543958 0.398864 0.388866 12 1 0 3.361045 -0.130929 1.930313 13 1 0 1.242107 -0.002370 3.155343 14 1 0 -0.904626 -0.008257 2.018880 15 1 0 -1.085774 -0.163166 -0.421605 16 1 0 0.652038 0.356667 -0.625022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380751 0.000000 3 C 2.441210 1.406924 0.000000 4 C 2.870657 2.439107 1.387483 0.000000 5 C 3.033312 3.185637 2.838866 2.187859 0.000000 6 C 2.324905 2.996448 3.268902 2.955173 1.379408 7 H 2.520189 3.162106 3.723940 3.751153 2.188204 8 F 2.809346 3.854311 4.197454 3.655927 2.351224 9 H 3.561400 3.363096 2.888046 2.541883 1.082721 10 H 3.809353 4.042563 3.505352 2.463775 1.085048 11 H 2.711455 2.764258 2.151445 1.085310 2.396098 12 H 3.954073 3.415189 2.144203 1.087711 2.665241 13 H 3.395239 2.146685 1.088780 2.136198 3.517615 14 H 2.130633 1.089244 2.144374 3.394236 4.006715 15 H 1.087574 2.144303 3.418677 3.951274 3.830229 16 H 1.083596 2.156284 2.770874 2.706120 2.971583 6 7 8 9 10 6 C 0.000000 7 H 1.081830 0.000000 8 F 1.363986 2.039633 0.000000 9 H 2.115138 2.511154 3.305177 0.000000 10 H 2.119737 3.059217 2.553442 1.842541 0.000000 11 H 2.853575 3.790700 3.138776 3.120622 2.438638 12 H 3.742658 4.564261 4.433390 2.808929 2.639713 13 H 4.115156 4.448412 5.171146 3.248683 4.180452 14 H 3.749873 3.632524 4.695229 3.970342 4.955382 15 H 2.829509 2.664923 3.146147 4.312603 4.645526 16 H 2.332074 2.889089 2.352917 3.762343 3.467839 11 12 13 14 15 11 H 0.000000 12 H 1.823286 0.000000 13 H 3.083699 2.450943 0.000000 14 H 3.836069 4.268353 2.429001 0.000000 15 H 3.761342 5.030582 4.270766 2.452097 0.000000 16 H 2.146884 3.755823 3.842948 3.089755 1.825265 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 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 0.272284 1.514199 -0.251499 2 6 0 1.479027 1.048864 0.231936 3 6 0 1.904188 -0.278178 0.037952 4 6 0 1.116452 -1.202965 -0.632383 5 6 0 -0.716488 -1.235694 0.561765 6 6 0 -1.314238 0.007162 0.533976 7 1 0 -1.437204 0.657150 1.389984 8 9 0 -2.231243 0.254310 -0.445043 9 1 0 -0.246619 -1.551798 1.484578 10 1 0 -1.136223 -2.019982 -0.059561 11 1 0 0.502457 -0.895619 -1.472886 12 1 0 1.423207 -2.246021 -0.664798 13 1 0 2.749230 -0.636849 0.623361 14 1 0 2.026451 1.659129 0.949122 15 1 0 -0.082847 2.503714 0.026996 16 1 0 -0.164622 1.121160 -1.161890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9238901 2.0145137 1.5479872 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.68792 -10.26338 -10.19272 -10.19003 -10.18360 Alpha occ. eigenvalues -- -10.18072 -10.17925 -1.19617 -0.80539 -0.75147 Alpha occ. eigenvalues -- -0.71435 -0.62235 -0.59717 -0.52317 -0.50896 Alpha occ. eigenvalues -- -0.48982 -0.46248 -0.44621 -0.42650 -0.40193 Alpha occ. eigenvalues -- -0.39466 -0.36021 -0.35451 -0.35180 -0.33176 Alpha occ. eigenvalues -- -0.23528 -0.21075 Alpha virt. eigenvalues -- -0.01447 0.01252 0.09757 0.10734 0.11656 Alpha virt. eigenvalues -- 0.13575 0.14567 0.15015 0.17329 0.19792 Alpha virt. eigenvalues -- 0.20273 0.23450 0.24158 0.28877 0.32452 Alpha virt. eigenvalues -- 0.35992 0.42433 0.46960 0.50887 0.52403 Alpha virt. eigenvalues -- 0.54784 0.56198 0.59276 0.60563 0.62422 Alpha virt. eigenvalues -- 0.63526 0.64151 0.66194 0.67783 0.71909 Alpha virt. eigenvalues -- 0.74314 0.81303 0.84272 0.84918 0.85983 Alpha virt. eigenvalues -- 0.87054 0.87982 0.88981 0.92636 0.95155 Alpha virt. eigenvalues -- 0.95980 0.97699 1.03281 1.05644 1.07121 Alpha virt. eigenvalues -- 1.11081 1.18397 1.21054 1.26060 1.31967 Alpha virt. eigenvalues -- 1.34426 1.36155 1.44243 1.46410 1.48584 Alpha virt. eigenvalues -- 1.54497 1.59012 1.68258 1.71536 1.77506 Alpha virt. eigenvalues -- 1.79489 1.81972 1.85886 1.89943 1.92046 Alpha virt. eigenvalues -- 1.94219 1.97497 1.98160 2.02585 2.04489 Alpha virt. eigenvalues -- 2.10900 2.15207 2.17481 2.19300 2.23693 Alpha virt. eigenvalues -- 2.26278 2.28192 2.30286 2.41667 2.50086 Alpha virt. eigenvalues -- 2.53183 2.57202 2.60308 2.60703 2.68322 Alpha virt. eigenvalues -- 2.81852 2.86453 3.04457 3.08637 4.11287 Alpha virt. eigenvalues -- 4.22572 4.25254 4.28153 4.40585 4.49139 Alpha virt. eigenvalues -- 4.54468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177973 0.536040 -0.050376 -0.031519 -0.007233 0.108874 2 C 0.536040 4.807746 0.548305 -0.042916 -0.022061 -0.015212 3 C -0.050376 0.548305 4.811721 0.556096 -0.019637 -0.018323 4 C -0.031519 -0.042916 0.556096 5.107266 0.097526 -0.017778 5 C -0.007233 -0.022061 -0.019637 0.097526 5.230668 0.515985 6 C 0.108874 -0.015212 -0.018323 -0.017778 0.515985 4.683845 7 H -0.011102 -0.002668 0.000846 0.001105 -0.070029 0.375487 8 F -0.015128 0.000679 0.000252 -0.000312 -0.039737 0.259932 9 H 0.000928 0.000466 -0.002643 -0.010544 0.355416 -0.017774 10 H 0.001121 0.000625 -0.000126 -0.012258 0.362368 -0.028785 11 H 0.003218 -0.012221 -0.029477 0.372061 -0.019580 -0.008136 12 H 0.000535 0.005360 -0.027125 0.361211 -0.005188 0.001094 13 H 0.006469 -0.044226 0.370025 -0.059308 0.000567 -0.000050 14 H -0.055461 0.367559 -0.046584 0.006684 -0.000099 0.000418 15 H 0.362207 -0.026645 0.005291 0.000351 0.001090 -0.003763 16 H 0.354461 -0.025351 -0.011803 0.006784 -0.010305 -0.019135 7 8 9 10 11 12 1 C -0.011102 -0.015128 0.000928 0.001121 0.003218 0.000535 2 C -0.002668 0.000679 0.000466 0.000625 -0.012221 0.005360 3 C 0.000846 0.000252 -0.002643 -0.000126 -0.029477 -0.027125 4 C 0.001105 -0.000312 -0.010544 -0.012258 0.372061 0.361211 5 C -0.070029 -0.039737 0.355416 0.362368 -0.019580 -0.005188 6 C 0.375487 0.259932 -0.017774 -0.028785 -0.008136 0.001094 7 H 0.582761 -0.035423 -0.000550 0.004187 0.000145 -0.000037 8 F -0.035423 9.109151 0.002022 -0.001280 0.001551 -0.000011 9 H -0.000550 0.002022 0.541196 -0.031852 0.001534 -0.000802 10 H 0.004187 -0.001280 -0.031852 0.537291 -0.002960 0.000272 11 H 0.000145 0.001551 0.001534 -0.002960 0.557461 -0.042228 12 H -0.000037 -0.000011 -0.000802 0.000272 -0.042228 0.570666 13 H 0.000006 0.000000 0.000606 -0.000061 0.005245 -0.007135 14 H 0.000036 -0.000009 0.000002 0.000006 -0.000027 -0.000158 15 H -0.000792 0.000406 -0.000035 -0.000025 -0.000099 -0.000007 16 H 0.001323 0.009711 0.000091 0.000172 0.007408 -0.000156 13 14 15 16 1 C 0.006469 -0.055461 0.362207 0.354461 2 C -0.044226 0.367559 -0.026645 -0.025351 3 C 0.370025 -0.046584 0.005291 -0.011803 4 C -0.059308 0.006684 0.000351 0.006784 5 C 0.000567 -0.000099 0.001090 -0.010305 6 C -0.000050 0.000418 -0.003763 -0.019135 7 H 0.000006 0.000036 -0.000792 0.001323 8 F 0.000000 -0.000009 0.000406 0.009711 9 H 0.000606 0.000002 -0.000035 0.000091 10 H -0.000061 0.000006 -0.000025 0.000172 11 H 0.005245 -0.000027 -0.000099 0.007408 12 H -0.007135 -0.000158 -0.000007 -0.000156 13 H 0.613698 -0.007789 -0.000160 0.000022 14 H -0.007789 0.614739 -0.006962 0.004870 15 H -0.000160 -0.006962 0.566967 -0.040070 16 H 0.000022 0.004870 -0.040070 0.551232 Mulliken atomic charges: 1 1 C -0.381007 2 C -0.075479 3 C -0.086444 4 C -0.334448 5 C -0.369751 6 C 0.183321 7 H 0.154704 8 F -0.291806 9 H 0.161939 10 H 0.171305 11 H 0.166105 12 H 0.143708 13 H 0.122090 14 H 0.122774 15 H 0.142244 16 H 0.170745 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068018 2 C 0.047295 3 C 0.035646 4 C -0.024635 5 C -0.036507 6 C 0.338025 7 H 0.000000 8 F -0.291806 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 804.5855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5105 Y= -0.5928 Z= 1.0670 Tot= 1.3231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6910 YY= -39.3506 ZZ= -41.1450 XY= -0.7621 XZ= 0.6143 YZ= 1.5457 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6288 YY= 2.7116 ZZ= 0.9173 XY= -0.7621 XZ= 0.6143 YZ= 1.5457 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3152 YYY= -0.3959 ZZZ= -2.1132 XYY= -6.4873 XXY= -1.3420 XXZ= 6.5142 XZZ= -7.8977 YZZ= 0.4231 YYZ= 0.3600 XYZ= -0.3359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.5441 YYYY= -326.2841 ZZZZ= -117.5451 XXXY= -7.7367 XXXZ= 18.6660 YYYX= -9.7711 YYYZ= 6.8907 ZZZX= 10.6671 ZZZY= -0.4410 XXYY= -145.5722 XXZZ= -113.0871 YYZZ= -77.0276 XXYZ= 5.4617 YYXZ= 6.8266 ZZXY= -3.4134 N-N= 2.935100931995D+02 E-N=-1.366326214698D+03 KE= 3.307953424152D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 F,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: A10=119.56699089 A11=118.10765063 A12=118.74744198 B1=1.3807509 A13=120.15604351 B2=1.40692352 A14=121.62154086 B3=1.38748278 B4=2.18785916 B5=2.32490529 B6=1.08183016 B7=1.363986 B8=1.08272058 B10=1.08530982 B9=1.08504824 B11=1.08771073 B12=1.08878041 B13=1.08924414 B14=1.08757401 B15=1.08359554 D10=-166.77543444 D11=-115.07291254 D12=171.97185869 D13=-31.2009549 D1=-1.24468334 D2=-58.7805224 D3=52.49627659 A1=122.25681464 D4=92.15989921 A2=121.58230925 D5=-155.4761797 A3=102.82180787 A4=105.0495495 D6=92.90958162 D7=-118.33123884 A5=87.4455972 D8=35.68085321 A6=95.67159701 D9=-172.98361758 A7=117.92259067 A8=118.17028444 A9=120.43729112 1\1\GINC-DCOPT111\FTS\RB3LYP\6-31G(d)\C6H9F1\WSCHNEI1\29-Oct-2009\0\\# N B3LYP/6-31G(d) OPT=(TS,ReadFC) geom=checkpoint\\C6H9F\\0,1\C,-0.1112 132738,-0.0271006541,0.0415739021\C,-0.006606018,0.101717014,1.4123169 094\C,1.2356027419,0.1136230866,2.0727784389\C,2.4287271763,-0.0298163 452,1.3792456933\C,2.1899107368,-1.9709128775,0.3985119551\C,1.1302592 565,-1.9214390229,-0.4832238977\H,0.2143958296,-2.4891448317,-0.386990 9056\F,1.3876803469,-1.5607940708,-1.7732345205\H,2.0660924001,-2.5446 986873,1.3083046387\H,3.1954871368,-1.9177809772,-0.0056201893\H,2.543 9575003,0.3988639001,0.3888656531\H,3.3610445965,-0.1309287967,1.93031 29535\H,1.2421070057,-0.0023696961,3.1553430547\H,-0.9046258464,-0.008 2573425,2.0188800356\H,-1.085773915,-0.1631659824,-0.4216053415\H,0.65 20375577,0.3566668481,-0.6250219023\\Version=AM64L-G03RevD.01\State=1- A\HF=-333.7734631\RMSD=5.908e-09\RMSF=9.182e-06\Thermal=0.\Dipole=0.02 67968,-0.2928477,0.4295192\PG=C01 [X(C6H9F1)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 14.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 29 00:06:59 2009.