Entering Link 1 = L1.EXE PID= 2406. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 16-Dec-1995 *********************************************** %chk=421M Default route: MaxDisk=209715200 ------------------- # HF/4-21G FOPT MP2 ------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=6,18=5/2; 3/5=5,6=4,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,10=1,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=5,6=4,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=5,6=4,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- BC5H5 -- CH3F ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 B 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 C 2 R5 1 A5 3 D5 0 C 3 R6 1 A6 2 D6 0 H 2 R7 1 A7 5 D7 0 F 3 R8 1 A8 6 D8 0 C 5 R9 2 A9 1 D9 0 H 5 R10 2 A10 9 D10 0 H 6 R11 3 A11 1 D11 0 C 8 R12 3 A12 1 D12 0 H 9 R13 5 A13 2 D13 0 H 12 R14 8 A14 3 D14 0 H 12 R15 8 A15 14 D15 0 H 12 R16 8 A16 14 D16 0 Variables: R2 1.39323 R3 1.46537 R4 1.07561 R5 1.39151 R6 1.46536 R7 1.07607 R8 1.62474 R9 1.3915 R10 1.07305 R11 1.07561 R12 1.47929 R13 1.07607 R14 1.07321 R15 1.07322 R16 1.07311 A3 113.30246 A4 119.17701 A5 122.67671 A6 126.05407 A7 119.32217 A8 116.8584 A9 121.97571 A10 119.01226 A11 127.51078 A12 121.33599 A13 118.00062 A14 105.74476 A15 105.74457 A16 104.61551 D4 178.82019 D5 0.67265 D6 -1.25511 D7 -179.96318 D8 -174.39742 D9 -0.21309 D10 -179.82935 D11 179.95676 D12 87.48715 D13 -179.75289 D14 -59.82643 D15 119.57308 D16 -120.21357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.3932 estimate D2E/DX2 ! ! R2 R(3,1) 1.4654 estimate D2E/DX2 ! ! R3 R(4,1) 1.0756 estimate D2E/DX2 ! ! R4 R(5,2) 1.3915 estimate D2E/DX2 ! ! R5 R(6,3) 1.4654 estimate D2E/DX2 ! ! R6 R(7,2) 1.0761 estimate D2E/DX2 ! ! R7 R(8,3) 1.6247 estimate D2E/DX2 ! ! R8 R(9,5) 1.3915 estimate D2E/DX2 ! ! R9 R(9,6) 1.3932 estimate D2E/DX2 ! ! R10 R(10,5) 1.073 estimate D2E/DX2 ! ! R11 R(11,6) 1.0756 estimate D2E/DX2 ! ! R12 R(12,8) 1.4793 estimate D2E/DX2 ! ! R13 R(13,9) 1.0761 estimate D2E/DX2 ! ! R14 R(14,12) 1.0732 estimate D2E/DX2 ! ! R15 R(15,12) 1.0732 estimate D2E/DX2 ! ! R16 R(16,12) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3025 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.177 estimate D2E/DX2 ! ! A3 A(3,1,4) 127.5083 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.6767 estimate D2E/DX2 ! ! A5 A(1,3,6) 126.0541 estimate D2E/DX2 ! ! A6 A(1,2,7) 119.3222 estimate D2E/DX2 ! ! A7 A(5,2,7) 118.0011 estimate D2E/DX2 ! ! A8 A(1,3,8) 116.8584 estimate D2E/DX2 ! ! A9 A(6,3,8) 116.866 estimate D2E/DX2 ! ! A10 A(2,5,9) 121.9757 estimate D2E/DX2 ! ! A11 A(3,6,9) 113.3007 estimate D2E/DX2 ! ! A12 A(5,9,6) 122.6785 estimate D2E/DX2 ! ! A13 A(2,5,10) 119.0123 estimate D2E/DX2 ! ! A14 A(9,5,10) 119.0118 estimate D2E/DX2 ! ! A15 A(3,6,11) 127.5108 estimate D2E/DX2 ! ! A16 A(9,6,11) 119.1762 estimate D2E/DX2 ! ! A17 A(3,8,12) 121.336 estimate D2E/DX2 ! ! A18 A(5,9,13) 118.0006 estimate D2E/DX2 ! ! A19 A(6,9,13) 119.3208 estimate D2E/DX2 ! ! A20 A(8,12,14) 105.7448 estimate D2E/DX2 ! ! A21 A(8,12,15) 105.7446 estimate D2E/DX2 ! ! A22 A(14,12,15) 112.5545 estimate D2E/DX2 ! ! A23 A(8,12,16) 104.6155 estimate D2E/DX2 ! ! A24 A(14,12,16) 113.5907 estimate D2E/DX2 ! ! A25 A(15,12,16) 113.5906 estimate D2E/DX2 ! ! D1 D(5,2,1,3) 0.6726 estimate D2E/DX2 ! ! D2 D(5,2,1,4) 179.4928 estimate D2E/DX2 ! ! D3 D(7,2,1,3) -179.2905 estimate D2E/DX2 ! ! D4 D(7,2,1,4) -0.4703 estimate D2E/DX2 ! ! D5 D(6,3,1,2) -1.2551 estimate D2E/DX2 ! ! D6 D(6,3,1,4) 179.9565 estimate D2E/DX2 ! ! D7 D(8,3,1,2) -175.6525 estimate D2E/DX2 ! ! D8 D(8,3,1,4) 5.6461 estimate D2E/DX2 ! ! D9 D(9,5,2,1) -0.2131 estimate D2E/DX2 ! ! D10 D(9,5,2,7) 179.7506 estimate D2E/DX2 ! ! D11 D(10,5,2,1) 179.9576 estimate D2E/DX2 ! ! D12 D(10,5,2,7) -0.0788 estimate D2E/DX2 ! ! D13 D(9,6,3,1) 1.2576 estimate D2E/DX2 ! ! D14 D(9,6,3,8) 175.6546 estimate D2E/DX2 ! ! D15 D(11,6,3,1) 179.9568 estimate D2E/DX2 ! ! D16 D(11,6,3,8) -5.6462 estimate D2E/DX2 ! ! D17 D(12,8,3,1) 87.4872 estimate D2E/DX2 ! ! D18 D(12,8,3,6) -87.4368 estimate D2E/DX2 ! ! D19 D(6,9,5,2) 0.216 estimate D2E/DX2 ! ! D20 D(6,9,5,10) 179.9546 estimate D2E/DX2 ! ! D21 D(13,9,5,2) -179.7529 estimate D2E/DX2 ! ! D22 D(13,9,5,10) 0.0765 estimate D2E/DX2 ! ! D23 D(5,9,6,3) -0.6779 estimate D2E/DX2 ! ! D24 D(5,9,6,11) -179.4961 estimate D2E/DX2 ! ! D25 D(13,9,6,3) 179.2907 estimate D2E/DX2 ! ! D26 D(13,9,6,11) 0.4725 estimate D2E/DX2 ! ! D27 D(14,12,8,3) -59.8264 estimate D2E/DX2 ! ! D28 D(15,12,8,3) 59.7466 estimate D2E/DX2 ! ! D29 D(16,12,8,3) 179.96 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.393230 3 5 1.345842 0.000000 -0.579679 4 1 -0.938939 -0.019337 -0.524372 5 6 1.171191 0.013750 2.144501 6 6 2.606462 0.025950 0.166946 7 1 -0.938130 -0.011617 1.920202 8 9 1.448263 0.109877 -2.197464 9 6 2.428685 0.024124 1.548796 10 1 1.102606 0.013640 3.215353 11 1 3.604836 0.025905 -0.233291 12 6 1.479351 1.422459 -2.878967 13 1 3.291967 0.030438 2.191161 14 1 0.562668 1.911758 -2.610515 15 1 2.344130 1.929294 -2.495471 16 1 1.549116 1.183953 -3.922912 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 B 1.465373 2.388234 0.000000 4 H 1.075614 2.135223 2.285532 0.000000 5 C 2.443514 1.391505 2.729808 3.402444 0.000000 6 C 2.611932 2.880640 1.465362 3.612456 2.443537 7 H 2.137147 1.076067 3.386158 2.444586 2.121365 8 F 2.634082 3.873322 1.624743 2.917990 4.351858 9 C 2.880601 2.433782 2.388209 3.954846 1.391497 10 H 3.399180 2.129803 3.802844 4.260814 1.073046 11 H 3.612469 3.954881 2.285543 4.553313 3.402450 12 C 3.535580 4.739572 2.707017 3.670289 5.226343 13 H 3.954638 3.387428 3.386131 5.027640 2.121354 14 H 3.284235 4.472291 2.896977 3.214956 5.155862 15 H 3.929949 4.933469 2.896379 4.296619 5.155040 16 H 4.380724 5.662408 3.552502 4.380456 6.190775 6 7 8 9 10 6 C 0.000000 7 H 3.954674 0.000000 8 F 2.634180 4.760756 0.000000 9 C 1.393240 3.387427 3.873376 0.000000 10 H 3.399193 2.417159 5.424696 2.129791 0.000000 11 H 1.075612 5.027671 2.918189 2.135221 4.260804 12 C 3.535281 5.561727 1.479286 4.739374 6.266374 13 H 2.137143 4.238974 4.760838 1.076070 2.417137 14 H 3.930351 5.145790 2.049797 4.934071 6.151026 15 H 3.283292 5.834255 2.049796 4.471344 6.150173 16 H 4.380171 6.462024 2.034940 5.662017 7.247333 11 12 13 14 15 11 H 0.000000 12 C 3.669830 0.000000 13 H 2.444561 5.561430 0.000000 14 H 4.296792 1.073214 5.834769 0.000000 15 H 3.213989 1.073216 5.144761 1.785259 0.000000 16 H 4.379539 1.073114 6.461425 1.795875 1.795876 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.315377 -1.305997 -0.185590 2 6 1.677635 -1.216837 0.092605 3 5 -0.333109 -0.000077 -0.331736 4 1 -0.136463 -2.276714 -0.288031 5 6 2.338354 0.000110 0.229633 6 6 0.315191 1.305935 -0.185705 7 1 2.252168 -2.119389 0.207637 8 9 -1.943199 -0.000306 -0.549447 9 6 1.677480 1.216945 0.092444 10 1 3.389586 0.000197 0.444898 11 1 -0.136742 2.276599 -0.288217 12 6 -2.874879 0.000182 0.599578 13 1 2.251896 2.119585 0.207397 14 1 -2.654955 -0.892522 1.153204 15 1 -2.654123 0.892737 1.153118 16 1 -3.851982 0.000616 0.155910 ---------------------------------------------------------- Rotational constants (GHZ): 4.4540480 1.3489770 1.1074716 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1971132571 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.395D-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -355.188142031 A.U. after 15 cycles Convg = 0.3883D-08 -V/T = 2.0005 S**2 = 0.0000 Range of M.O.s used for correlation: 9 88 NBasis= 88 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Disk-based method using N**3 memory for 21 occupieds at a time. Estimated scratch disk usage= 20777408 words. Actual scratch disk usage= 19367532 words. JobTyp=1 Pass 1: I= 9 to 29. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3318141323D-01 E2= -0.8526370132D-01 alpha-beta T2 = 0.1952162430D+00 E2= -0.5223975656D+00 beta-beta T2 = 0.3318141323D-01 E2= -0.8526370132D-01 ANorm= 0.1123200369D+01 E2 = -0.6929249682D+00 EUMP2 = -0.35588106699913D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879502 0.000651038 -0.011827417 2 6 -0.008725828 -0.000619054 0.009122465 3 5 0.000587671 0.002565423 -0.009749134 4 1 -0.008688343 -0.000057517 -0.004938310 5 6 -0.000350938 0.000252670 0.005400176 6 6 0.002369388 0.000680982 -0.011617930 7 1 -0.009623991 -0.000148956 0.005129152 8 9 0.000330512 -0.016067832 -0.002663974 9 6 0.007508967 -0.000449340 0.010161736 10 1 -0.000695349 0.000065000 0.010841824 11 1 0.009248731 0.000119815 -0.003790291 12 6 -0.000220229 0.001362032 0.003257689 13 1 0.008890546 0.000033302 0.006314347 14 1 -0.007977961 0.006298816 0.001499252 15 1 0.007592943 0.006451649 0.002504210 16 1 0.000633384 -0.001138028 -0.009643797 ------------------------------------------------------------------- Cartesian Forces: Max 0.016067832 RMS 0.006245767 Internal Forces: Max 0.023436217 RMS 0.006879140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -26.39773 -11.37956 -11.20462 -11.20458 -11.17943 Alpha occ. eigenvalues -- -11.16814 -11.16810 -7.57952 -1.68124 -1.08178 Alpha occ. eigenvalues -- -1.04056 -0.97272 -0.89994 -0.80363 -0.78673 Alpha occ. eigenvalues -- -0.75253 -0.74461 -0.69019 -0.64402 -0.62902 Alpha occ. eigenvalues -- -0.62500 -0.55320 -0.54069 -0.52883 -0.46818 Alpha occ. eigenvalues -- -0.44571 -0.42621 -0.30140 -0.25300 Alpha virt. eigenvalues -- 0.17926 0.18267 0.20537 0.25403 0.27997 Alpha virt. eigenvalues -- 0.28557 0.28625 0.35125 0.36180 0.38849 Alpha virt. eigenvalues -- 0.40029 0.40864 0.41319 0.45493 0.50299 Alpha virt. eigenvalues -- 0.55813 0.58149 0.67660 0.70431 0.72921 Alpha virt. eigenvalues -- 0.79131 0.87297 0.87676 0.92473 0.96873 Alpha virt. eigenvalues -- 0.99776 1.02191 1.04428 1.05884 1.09382 Alpha virt. eigenvalues -- 1.09909 1.10691 1.14293 1.15607 1.23097 Alpha virt. eigenvalues -- 1.25234 1.27117 1.28116 1.31447 1.35264 Alpha virt. eigenvalues -- 1.36472 1.37147 1.40755 1.43922 1.47384 Alpha virt. eigenvalues -- 1.56983 1.70162 1.74309 1.76249 1.81558 Alpha virt. eigenvalues -- 1.90044 1.96109 2.16534 2.17154 2.34316 Alpha virt. eigenvalues -- 2.55105 2.61040 2.74172 4.01750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584235 0.458976 0.432749 0.392535 -0.087199 -0.037332 2 C 0.458976 5.144305 -0.101170 -0.033773 0.465488 -0.007672 3 B 0.432749 -0.101170 3.385896 -0.024673 -0.027023 0.432739 4 H 0.392535 -0.033773 -0.024673 0.486064 0.002992 0.001403 5 C -0.087199 0.465488 -0.027023 0.002992 5.276890 -0.087196 6 C -0.037332 -0.007672 0.432739 0.001403 -0.087196 5.584256 7 H -0.037569 0.401134 0.003974 -0.003535 -0.040392 -0.000153 8 F -0.021147 0.000359 0.161543 -0.000471 -0.000009 -0.021147 9 C -0.007675 -0.100748 -0.101176 -0.000089 0.465505 0.458982 10 H 0.002342 -0.035142 0.000173 -0.000048 0.404582 0.002342 11 H 0.001403 -0.000089 -0.024675 -0.000016 0.002992 0.392534 12 C 0.000178 -0.000015 -0.050175 0.000043 0.000006 0.000173 13 H -0.000153 0.002539 0.003974 0.000001 -0.040393 -0.037572 14 H 0.003313 -0.000024 -0.004040 0.000264 -0.000001 -0.000373 15 H -0.000373 -0.000005 -0.004049 0.000002 -0.000001 0.003321 16 H -0.000010 0.000000 0.002615 -0.000003 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.037569 -0.021147 -0.007675 0.002342 0.001403 0.000178 2 C 0.401134 0.000359 -0.100748 -0.035142 -0.000089 -0.000015 3 B 0.003974 0.161543 -0.101176 0.000173 -0.024675 -0.050175 4 H -0.003535 -0.000471 -0.000089 -0.000048 -0.000016 0.000043 5 C -0.040392 -0.000009 0.465505 0.404582 0.002992 0.000006 6 C -0.000153 -0.021147 0.458982 0.002342 0.392534 0.000173 7 H 0.465338 -0.000001 0.002539 -0.001439 0.000001 0.000000 8 F -0.000001 9.131329 0.000359 0.000000 -0.000471 0.148152 9 C 0.002539 0.000359 5.144282 -0.035143 -0.033772 -0.000014 10 H -0.001439 0.000000 -0.035143 0.460167 -0.000048 0.000000 11 H 0.000001 -0.000471 -0.033772 -0.000048 0.486069 0.000043 12 C 0.000000 0.148152 -0.000014 0.000000 0.000043 5.105165 13 H -0.000055 -0.000001 0.401135 -0.001439 -0.003535 0.000000 14 H 0.000000 -0.020080 -0.000005 0.000000 0.000002 0.349906 15 H 0.000000 -0.020083 -0.000024 0.000000 0.000265 0.349898 16 H 0.000000 -0.016229 0.000000 0.000000 -0.000003 0.356139 13 14 15 16 1 C -0.000153 0.003313 -0.000373 -0.000010 2 C 0.002539 -0.000024 -0.000005 0.000000 3 B 0.003974 -0.004040 -0.004049 0.002615 4 H 0.000001 0.000264 0.000002 -0.000003 5 C -0.040393 -0.000001 -0.000001 0.000000 6 C -0.037572 -0.000373 0.003321 -0.000010 7 H -0.000055 0.000000 0.000000 0.000000 8 F -0.000001 -0.020080 -0.020083 -0.016229 9 C 0.401135 -0.000005 -0.000024 0.000000 10 H -0.001439 0.000000 0.000000 0.000000 11 H -0.003535 0.000002 0.000265 -0.000003 12 C 0.000000 0.349906 0.349898 0.356139 13 H 0.465342 0.000000 0.000000 0.000000 14 H 0.000000 0.450699 -0.026207 -0.023183 15 H 0.000000 -0.026207 0.450700 -0.023179 16 H 0.000000 -0.023183 -0.023179 0.444488 Total atomic charges: 1 1 C -0.684272 2 C -0.194162 3 B 0.913319 4 H 0.179305 5 C -0.336243 6 C -0.684297 7 H 0.210158 8 F -0.342102 9 C -0.194155 10 H 0.203653 11 H 0.179300 12 C -0.259500 13 H 0.210157 14 H 0.269729 15 H 0.269735 16 H 0.259375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.504967 2 C 0.015997 3 B 0.913319 4 H 0.000000 5 C -0.132590 6 C -0.504997 7 H 0.000000 8 F -0.342102 9 C 0.016002 10 H 0.000000 11 H 0.000000 12 C 0.539339 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): = 1063.2724 Charge= 0.0000 electrons Dipole moment (Debye): X= -6.4122 Y= 0.0006 Z= 2.0350 Tot= 6.7274 Quadrupole moment (Debye-Ang): XX= -30.4078 YY= -46.1341 ZZ= -51.5839 XY= -0.0018 XZ= -3.8645 YZ= -0.0002 Octapole moment (Debye-Ang**2): XXX= -76.2687 YYY= -0.0021 ZZZ= 0.0870 XYY= -6.6778 XXY= 0.0048 XXZ= 15.9750 XZZ= -17.2513 YZZ= -0.0008 YYZ= 0.8385 XYZ= 0.0002 Hexadecapole moment (Debye-Ang**3): XXXX= -757.1826 YYYY= -317.9597 ZZZZ= -93.9674 XXXY= -0.0172 XXXZ= -18.0339 YYYX= 0.0058 YYYZ= 0.0003 ZZZX= -0.8493 ZZZY= 0.0024 XXYY= -203.1028 XXZZ= -177.3174 YYZZ= -77.8284 XXYZ= -0.0033 YYXZ= 1.8787 ZZXY= 0.0013 N-N= 3.291971132571D+02 E-N=-1.491482064017D+03 KE= 3.550132834222D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00378 0.01561 0.01801 0.01926 Eigenvalues --- 0.01965 0.02108 0.02188 0.02190 0.02195 Eigenvalues --- 0.02201 0.10691 0.10761 0.15995 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22000 0.22159 0.23471 Eigenvalues --- 0.24906 0.25000 0.34652 0.34757 0.35829 Eigenvalues --- 0.36473 0.36474 0.36529 0.36530 0.36827 Eigenvalues --- 0.36827 0.36839 0.36848 0.43572 0.45111 Eigenvalues --- 0.46762 0.470051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.11648049D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02776288 RMS(Int)= 0.00013039 Iteration 2 RMS(Cart)= 0.00031738 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00003383 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.02344 0.00000 0.04935 0.04935 2.68217 R2 2.76915 0.01351 0.00000 0.03486 0.03485 2.80400 R3 2.03262 0.00999 0.00000 0.02676 0.02676 2.05938 R4 2.62956 0.01849 0.00000 0.03981 0.03983 2.66939 R5 2.76913 0.01352 0.00000 0.03488 0.03486 2.80399 R6 2.03347 0.01090 0.00000 0.02924 0.02924 2.06272 R7 3.07032 0.00484 0.00000 0.02106 0.02106 3.09138 R8 2.62955 0.01850 0.00000 0.03982 0.03983 2.66938 R9 2.63284 0.02343 0.00000 0.04935 0.04935 2.68219 R10 2.02776 0.01086 0.00000 0.02885 0.02885 2.05661 R11 2.03261 0.00999 0.00000 0.02677 0.02677 2.05938 R12 2.79544 0.01261 0.00000 0.03556 0.03556 2.83100 R13 2.03348 0.01090 0.00000 0.02924 0.02924 2.06272 R14 2.02808 0.01006 0.00000 0.02673 0.02673 2.05481 R15 2.02808 0.01006 0.00000 0.02673 0.02673 2.05481 R16 2.02789 0.00968 0.00000 0.02570 0.02570 2.05359 A1 1.97750 0.00229 0.00000 0.00735 0.00732 1.98482 A2 2.08003 -0.00107 0.00000 -0.00330 -0.00330 2.07673 A3 2.22544 -0.00122 0.00000 -0.00417 -0.00417 2.22127 A4 2.14111 -0.00191 0.00000 -0.00610 -0.00608 2.13503 A5 2.20006 -0.00034 0.00000 -0.00556 -0.00560 2.19446 A6 2.08256 0.00071 0.00000 0.00159 0.00158 2.08414 A7 2.05951 0.00120 0.00000 0.00451 0.00450 2.06401 A8 2.03956 0.00019 0.00000 0.00314 0.00315 2.04272 A9 2.03970 0.00017 0.00000 0.00308 0.00309 2.04278 A10 2.12888 -0.00041 0.00000 0.00289 0.00292 2.13180 A11 1.97747 0.00229 0.00000 0.00736 0.00734 1.98481 A12 2.14114 -0.00192 0.00000 -0.00611 -0.00610 2.13504 A13 2.07716 0.00021 0.00000 -0.00145 -0.00146 2.07569 A14 2.07715 0.00021 0.00000 -0.00145 -0.00146 2.07569 A15 2.22548 -0.00122 0.00000 -0.00418 -0.00418 2.22130 A16 2.08002 -0.00107 0.00000 -0.00331 -0.00331 2.07671 A17 2.11771 -0.00883 0.00000 -0.03422 -0.03422 2.08349 A18 2.05950 0.00120 0.00000 0.00452 0.00451 2.06401 A19 2.08254 0.00071 0.00000 0.00160 0.00159 2.08413 A20 1.84559 0.00271 0.00000 0.01622 0.01611 1.86171 A21 1.84559 0.00271 0.00000 0.01622 0.01612 1.86171 A22 1.96445 -0.00206 0.00000 -0.01175 -0.01190 1.95255 A23 1.82589 0.00080 0.00000 0.00453 0.00446 1.83034 A24 1.98253 -0.00156 0.00000 -0.00952 -0.00961 1.97292 A25 1.98253 -0.00156 0.00000 -0.00952 -0.00961 1.97292 D1 0.01174 0.00014 0.00000 0.00518 0.00520 0.01694 D2 3.13274 -0.00003 0.00000 -0.00106 -0.00105 3.13169 D3 -3.12921 0.00010 0.00000 0.00352 0.00353 -3.12568 D4 -0.00821 -0.00008 0.00000 -0.00272 -0.00272 -0.01093 D5 -0.02191 -0.00023 0.00000 -0.00861 -0.00860 -0.03051 D6 3.14083 -0.00005 0.00000 -0.00177 -0.00025 3.14059 D7 -3.06572 -0.00045 0.00000 -0.01722 -0.01722 -3.08293 D8 0.09854 -0.00027 0.00000 -0.01039 -0.01038 0.08816 D9 -0.00372 -0.00008 0.00000 -0.00247 -0.00246 -0.00618 D10 3.13724 -0.00003 0.00000 -0.00083 -0.00082 3.13642 D11 3.14085 -0.00005 0.00000 -0.00180 -0.00180 3.13905 D12 -0.00138 -0.00001 0.00000 -0.00016 -0.00016 -0.00153 D13 0.02195 0.00023 0.00000 0.00856 0.00855 0.03050 D14 3.06575 0.00045 0.00000 0.01718 0.01717 3.08292 D15 3.14084 0.00005 0.00000 0.00175 0.00175 3.14259 D16 -0.09854 0.00027 0.00000 0.01037 0.01037 -0.08818 D17 1.52694 0.00008 0.00000 0.00364 0.00366 1.53060 D18 -1.52606 -0.00008 0.00000 -0.00367 -0.00369 -1.52975 D19 0.00377 0.00007 0.00000 0.00241 0.00241 0.00618 D20 3.14080 0.00005 0.00000 0.00174 0.00333 3.14413 D21 -3.13728 0.00003 0.00000 0.00087 0.00086 -3.13642 D22 0.00133 0.00001 0.00000 0.00020 0.00020 0.00154 D23 -0.01183 -0.00014 0.00000 -0.00508 -0.00509 -0.01692 D24 -3.13280 0.00003 0.00000 0.00113 0.00113 -3.13167 D25 3.12921 -0.00010 0.00000 -0.00352 -0.00353 3.12568 D26 0.00825 0.00007 0.00000 0.00269 0.00269 0.01094 D27 -1.04417 -0.00013 0.00000 -0.00108 -0.00114 -1.04531 D28 1.04278 0.00013 0.00000 0.00116 0.00122 1.04399 D29 3.14089 0.00000 0.00000 0.00004 0.00004 3.14094 Item Value Threshold Converged? Maximum Force 0.023436 0.000450 NO RMS Force 0.006879 0.000300 NO Maximum Displacement 0.081721 0.001800 NO RMS Displacement 0.027644 0.001200 NO Predicted change in Energy=-3.970268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.332306 -0.259072 0.180012 2 6 -1.338838 -0.260106 1.599343 3 5 0.028859 -0.263990 -0.410672 4 1 -2.282866 -0.280514 -0.352516 5 6 -0.148799 -0.245146 2.360242 6 6 1.303193 -0.232833 0.348797 7 1 -2.292075 -0.271879 2.131006 8 9 0.132359 -0.177757 -2.041005 9 6 1.128629 -0.235533 1.757373 10 1 -0.218362 -0.244352 3.446328 11 1 2.314165 -0.234756 -0.058073 12 6 0.162080 1.164591 -2.705482 13 1 2.006309 -0.229076 2.406298 14 1 -0.763084 1.667423 -2.434222 15 1 1.034655 1.685091 -2.318126 16 1 0.232827 0.948277 -3.768096 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419346 0.000000 3 B 1.483814 2.431208 0.000000 4 H 1.089776 2.168261 2.312516 0.000000 5 C 2.480783 1.412581 2.776668 3.451746 0.000000 6 C 2.641029 2.923172 1.483810 3.654304 2.480795 7 H 2.174327 1.091543 3.441937 2.483554 2.155666 8 F 2.661723 3.927255 1.635889 2.948706 4.410733 9 C 2.923153 2.472645 2.431198 4.011478 1.412575 10 H 3.451073 2.160340 3.864965 4.323737 1.088312 11 H 3.654316 4.011496 2.312532 4.606679 3.451746 12 C 3.547687 4.776404 2.706427 3.688162 5.267406 13 H 4.012929 3.441243 3.441925 5.100071 2.155660 14 H 3.296911 4.507384 2.907282 3.230743 5.198284 15 H 3.952590 4.976326 2.906703 4.328183 5.197452 16 H 4.415302 5.721863 3.575400 4.416426 6.255111 6 7 8 9 10 6 C 0.000000 7 H 4.012948 0.000000 8 F 2.661774 4.826221 0.000000 9 C 1.419354 3.441242 3.927285 0.000000 10 H 3.451081 2.455833 5.498933 2.160332 0.000000 11 H 1.089776 5.100088 2.948821 2.168257 4.323727 12 C 3.547331 5.610520 1.498103 4.776153 6.322549 13 H 2.174326 4.307404 4.826264 1.091543 2.455822 14 H 3.952932 5.190378 2.088332 4.976876 6.207454 15 H 3.295910 5.889961 2.088333 4.506364 6.206588 16 H 4.414693 6.531716 2.064192 5.721422 7.326244 11 12 13 14 15 11 H 0.000000 12 C 3.687603 0.000000 13 H 2.483532 5.610150 0.000000 14 H 4.328260 1.087359 5.890406 0.000000 15 H 3.229674 1.087360 5.189251 1.801571 0.000000 16 H 4.415405 1.086713 6.531044 1.813347 1.813349 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.309231 -1.320566 -0.183827 2 6 1.698883 -1.236249 0.092398 3 5 -0.350661 -0.000117 -0.334356 4 1 -0.149925 -2.303429 -0.287593 5 6 2.368247 0.000143 0.229047 6 6 0.308998 1.320462 -0.183987 7 1 2.279482 -2.153571 0.205932 8 9 -1.969431 -0.000326 -0.570401 9 6 1.698671 1.236397 0.092256 10 1 3.435238 0.000250 0.443413 11 1 -0.150293 2.303249 -0.287876 12 6 -2.884972 0.000194 0.615389 13 1 2.279112 2.153833 0.205681 14 1 -2.661918 -0.900647 1.182030 15 1 -2.661088 0.900924 1.181882 16 1 -3.886768 0.000620 0.194261 ---------------------------------------------------------- Rotational constants (GHZ): 4.3231275 1.3213781 1.0845325 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0057554391 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.830D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -355.183757279 A.U. after 12 cycles Convg = 0.5030D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 9 88 NBasis= 88 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Disk-based method using N**3 memory for 21 occupieds at a time. Estimated scratch disk usage= 20767992 words. Actual scratch disk usage= 19358314 words. JobTyp=1 Pass 1: I= 9 to 29. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3408460341D-01 E2= -0.8606382245D-01 alpha-beta T2 = 0.2016164165D+00 E2= -0.5290628468D+00 beta-beta T2 = 0.3408460341D-01 E2= -0.8606382245D-01 ANorm= 0.1126847649D+01 E2 = -0.7011904917D+00 EUMP2 = -0.35588494777096D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001880535 -0.000003949 -0.000672738 2 6 0.000128759 -0.000049950 0.000862386 3 5 -0.000253916 0.002123308 0.003558607 4 1 -0.000185375 0.000068450 0.000345776 5 6 0.000144499 0.000051400 -0.002289441 6 6 -0.001778072 -0.000039590 -0.000905290 7 1 0.000395638 0.000027327 -0.000455672 8 9 0.000217257 -0.003340231 -0.002833916 9 6 -0.000232986 -0.000053674 0.000837064 10 1 0.000009019 -0.000021508 -0.000140675 11 1 0.000138352 0.000071468 0.000365406 12 6 -0.000047074 0.004328942 0.000089466 13 1 -0.000335075 0.000019880 -0.000502436 14 1 -0.000037888 -0.001127271 0.000745209 15 1 -0.000036174 -0.001127934 0.000745226 16 1 -0.000007499 -0.000926669 0.000251030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328942 RMS 0.001255191 Internal Forces: Max 0.006980621 RMS 0.001036590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.77D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00378 0.01556 0.01803 0.01927 Eigenvalues --- 0.01967 0.02107 0.02188 0.02190 0.02196 Eigenvalues --- 0.02201 0.10544 0.10673 0.15980 0.15991 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16292 0.21664 0.21996 0.22075 0.23342 Eigenvalues --- 0.23556 0.24920 0.34544 0.35203 0.35839 Eigenvalues --- 0.36474 0.36486 0.36530 0.36661 0.36827 Eigenvalues --- 0.36831 0.36844 0.37704 0.43643 0.46000 Eigenvalues --- 0.47005 0.495311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90074704D-04. Quartic linear search produced a step of -0.02530. Iteration 1 RMS(Cart)= 0.01851101 RMS(Int)= 0.00016847 Iteration 2 RMS(Cart)= 0.00021241 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00001414 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68217 -0.00086 -0.00125 0.00118 -0.00007 2.68210 R2 2.80400 -0.00181 -0.00088 -0.00271 -0.00359 2.80041 R3 2.05938 -0.00001 -0.00068 0.00158 0.00091 2.06028 R4 2.66939 -0.00133 -0.00101 -0.00038 -0.00139 2.66800 R5 2.80399 -0.00180 -0.00088 -0.00271 -0.00359 2.80040 R6 2.06272 -0.00057 -0.00074 0.00024 -0.00050 2.06222 R7 3.09138 0.00089 -0.00053 0.00516 0.00463 3.09601 R8 2.66938 -0.00133 -0.00101 -0.00038 -0.00139 2.66799 R9 2.68219 -0.00086 -0.00125 0.00117 -0.00007 2.68212 R10 2.05661 -0.00014 -0.00073 0.00136 0.00063 2.05724 R11 2.05938 -0.00001 -0.00068 0.00159 0.00091 2.06029 R12 2.83100 0.00021 -0.00090 0.00273 0.00183 2.83284 R13 2.06272 -0.00057 -0.00074 0.00024 -0.00050 2.06222 R14 2.05481 -0.00030 -0.00068 0.00080 0.00013 2.05494 R15 2.05481 -0.00030 -0.00068 0.00080 0.00013 2.05494 R16 2.05359 -0.00006 -0.00065 0.00138 0.00073 2.05432 A1 1.98482 -0.00013 -0.00019 -0.00002 -0.00020 1.98462 A2 2.07673 -0.00034 0.00008 -0.00242 -0.00233 2.07440 A3 2.22127 0.00047 0.00011 0.00245 0.00255 2.22382 A4 2.13503 -0.00044 0.00015 -0.00233 -0.00218 2.13285 A5 2.19446 0.00056 0.00014 0.00194 0.00208 2.19654 A6 2.08414 0.00001 -0.00004 -0.00021 -0.00025 2.08390 A7 2.06401 0.00043 -0.00011 0.00254 0.00242 2.06643 A8 2.04272 -0.00028 -0.00008 -0.00103 -0.00111 2.04160 A9 2.04278 -0.00029 -0.00008 -0.00107 -0.00115 2.04163 A10 2.13180 0.00058 -0.00007 0.00269 0.00261 2.13441 A11 1.98481 -0.00013 -0.00019 -0.00001 -0.00019 1.98461 A12 2.13504 -0.00044 0.00015 -0.00234 -0.00218 2.13286 A13 2.07569 -0.00029 0.00004 -0.00135 -0.00131 2.07438 A14 2.07569 -0.00029 0.00004 -0.00134 -0.00131 2.07438 A15 2.22130 0.00047 0.00011 0.00244 0.00254 2.22385 A16 2.07671 -0.00034 0.00008 -0.00241 -0.00233 2.07438 A17 2.08349 -0.00698 0.00087 -0.02922 -0.02836 2.05513 A18 2.06401 0.00043 -0.00011 0.00254 0.00242 2.06643 A19 2.08413 0.00001 -0.00004 -0.00020 -0.00024 2.08389 A20 1.86171 -0.00166 -0.00041 -0.00935 -0.00980 1.85190 A21 1.86171 -0.00166 -0.00041 -0.00936 -0.00981 1.85190 A22 1.95255 0.00115 0.00030 0.00543 0.00567 1.95821 A23 1.83034 -0.00088 -0.00011 -0.00474 -0.00489 1.82546 A24 1.97292 0.00124 0.00024 0.00743 0.00763 1.98055 A25 1.97292 0.00124 0.00024 0.00743 0.00763 1.98056 D1 0.01694 0.00001 -0.00013 0.00102 0.00089 0.01782 D2 3.13169 0.00004 0.00003 0.00170 0.00173 3.13342 D3 -3.12568 -0.00001 -0.00009 -0.00013 -0.00022 -3.12590 D4 -0.01093 0.00002 0.00007 0.00055 0.00063 -0.01030 D5 -0.03051 -0.00004 0.00022 -0.00236 -0.00215 -0.03266 D6 3.14059 -0.00006 0.00001 -0.00302 -0.00299 3.13760 D7 -3.08293 0.00001 0.00044 -0.00003 0.00040 -3.08253 D8 0.08816 0.00000 0.00026 -0.00069 -0.00044 0.08773 D9 -0.00618 0.00000 0.00006 0.00005 0.00012 -0.00607 D10 3.13642 0.00002 0.00002 0.00119 0.00121 3.13763 D11 3.13905 0.00000 0.00005 -0.00020 -0.00015 3.13890 D12 -0.00153 0.00002 0.00000 0.00093 0.00095 -0.00058 D13 0.03050 0.00004 -0.00022 0.00236 0.00215 0.03265 D14 3.08292 -0.00001 -0.00043 0.00004 -0.00040 3.08253 D15 3.14259 0.00006 -0.00004 0.00301 0.00297 3.14556 D16 -0.08818 0.00000 -0.00026 0.00069 0.00042 -0.08776 D17 1.53060 0.00000 -0.00009 -0.00106 -0.00116 1.52944 D18 -1.52975 0.00000 0.00009 0.00090 0.00099 -1.52876 D19 0.00618 0.00000 -0.00006 -0.00005 -0.00011 0.00606 D20 3.14413 0.00000 -0.00008 0.00021 0.00015 3.14428 D21 -3.13642 -0.00002 -0.00002 -0.00118 -0.00120 -3.13762 D22 0.00154 -0.00002 -0.00001 -0.00093 -0.00094 0.00060 D23 -0.01692 -0.00001 0.00013 -0.00102 -0.00089 -0.01781 D24 -3.13167 -0.00004 -0.00003 -0.00170 -0.00172 -3.13339 D25 3.12568 0.00001 0.00009 0.00012 0.00021 3.12589 D26 0.01094 -0.00002 -0.00007 -0.00055 -0.00062 0.01031 D27 -1.04531 0.00019 0.00003 0.00178 0.00179 -1.04352 D28 1.04399 -0.00019 -0.00003 -0.00155 -0.00156 1.04244 D29 3.14094 0.00000 0.00000 0.00012 0.00011 3.14105 Item Value Threshold Converged? Maximum Force 0.006981 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.073839 0.001800 NO RMS Displacement 0.018589 0.001200 NO Predicted change in Energy=-1.475219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.330862 -0.256959 0.172834 2 6 -1.338721 -0.249646 1.592102 3 5 0.029220 -0.267139 -0.415501 4 1 -2.282630 -0.279484 -0.358474 5 6 -0.148353 -0.230741 2.351031 6 6 1.302663 -0.230750 0.341517 7 1 -2.292372 -0.256825 2.122560 8 9 0.133039 -0.189866 -2.048719 9 6 1.129242 -0.225081 1.750186 10 1 -0.218012 -0.223376 3.437421 11 1 2.314702 -0.233756 -0.063979 12 6 0.160588 1.168175 -2.682902 13 1 2.007384 -0.214037 2.397977 14 1 -0.767389 1.655356 -2.393058 15 1 1.033906 1.673081 -2.276843 16 1 0.231348 0.970903 -3.749608 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419308 0.000000 3 B 1.481912 2.429411 0.000000 4 H 1.090256 2.167164 2.312586 0.000000 5 C 2.478620 1.411845 2.772464 3.449483 0.000000 6 C 2.639052 2.922538 1.481910 3.653312 2.478627 7 H 2.173922 1.091279 3.439717 2.481157 2.156316 8 F 2.661354 3.927496 1.638338 2.949647 4.408928 9 C 2.922527 2.473143 2.429406 4.011268 1.411841 10 H 3.449215 2.159139 3.861093 4.321413 1.088646 11 H 3.653321 4.011279 2.312599 4.606982 3.449481 12 C 3.522876 4.746978 2.686725 3.669877 5.233821 13 H 4.012105 3.441965 3.439711 5.099659 2.156313 14 H 3.249346 4.453869 2.870767 3.190469 5.142659 15 H 3.913834 4.928993 2.870269 4.300240 5.141935 16 H 4.397010 5.699888 3.562285 4.402652 6.229439 6 7 8 9 10 6 C 0.000000 7 H 4.012116 0.000000 8 F 2.661375 4.825627 0.000000 9 C 1.419314 3.441964 3.927510 0.000000 10 H 3.449221 2.456205 5.497462 2.159134 0.000000 11 H 1.090257 5.099669 2.949707 2.167160 4.321406 12 C 3.522561 5.580332 1.499073 4.746758 6.287933 13 H 2.173922 4.308781 4.825645 1.091279 2.456201 14 H 3.914130 5.135447 2.081870 4.929474 6.150279 15 H 3.248478 5.843237 2.081867 4.452984 6.149525 16 H 4.396475 6.508367 2.061571 5.699502 7.299425 11 12 13 14 15 11 H 0.000000 12 C 3.669383 0.000000 13 H 2.481140 5.580008 0.000000 14 H 4.300307 1.087427 5.843630 0.000000 15 H 3.189551 1.087427 5.134473 1.805127 0.000000 16 H 4.401754 1.087100 6.507779 1.818290 1.818293 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.303739 -1.319575 -0.187030 2 6 1.692800 -1.236505 0.092334 3 5 -0.353317 -0.000108 -0.339827 4 1 -0.154313 -2.303575 -0.289936 5 6 2.359947 0.000128 0.230041 6 6 0.303531 1.319476 -0.187165 7 1 2.271771 -2.154272 0.208025 8 9 -1.974056 -0.000271 -0.579319 9 6 1.692609 1.236638 0.092212 10 1 3.426750 0.000222 0.447022 11 1 -0.154647 2.303406 -0.290190 12 6 -2.858489 0.000163 0.631052 13 1 2.271438 2.154508 0.207803 14 1 -2.611982 -0.902458 1.185133 15 1 -2.611266 0.902669 1.185003 16 1 -3.869492 0.000533 0.231480 ---------------------------------------------------------- Rotational constants (GHZ): 4.3046655 1.3309806 1.0923354 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.4214512073 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.819D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -355.183898054 A.U. after 11 cycles Convg = 0.5421D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 9 88 NBasis= 88 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Disk-based method using N**3 memory for 21 occupieds at a time. Estimated scratch disk usage= 20777408 words. Actual scratch disk usage= 19367525 words. JobTyp=1 Pass 1: I= 9 to 29. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3408258175D-01 E2= -0.8608612839D-01 alpha-beta T2 = 0.2015775011D+00 E2= -0.5290983381D+00 beta-beta T2 = 0.3408258175D-01 E2= -0.8608612839D-01 ANorm= 0.1126828587D+01 E2 = -0.7012705949D+00 EUMP2 = -0.35588516864886D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213178 -0.000032748 -0.000305452 2 6 0.000307639 0.000101868 0.000226557 3 5 -0.000117219 0.001346864 0.001580258 4 1 0.000213273 -0.000027127 0.000258508 5 6 0.000028744 -0.000008790 -0.000464276 6 6 -0.000171136 -0.000036933 -0.000328090 7 1 0.000400353 0.000003263 -0.000239373 8 9 0.000122638 -0.003737557 -0.001316665 9 6 -0.000333847 0.000094925 0.000183464 10 1 0.000018103 -0.000032630 -0.000278581 11 1 -0.000244285 -0.000031296 0.000228360 12 6 -0.000063843 0.002398100 0.000634070 13 1 -0.000366697 -0.000004283 -0.000288336 14 1 0.000462352 -0.000097558 -0.000123208 15 1 -0.000440519 -0.000106605 -0.000181819 16 1 -0.000028733 0.000170506 0.000414583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737557 RMS 0.000769521 Internal Forces: Max 0.004789541 RMS 0.000660777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.50D+00 RLast= 3.66D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00378 0.01546 0.01818 0.01926 Eigenvalues --- 0.01964 0.02107 0.02188 0.02190 0.02196 Eigenvalues --- 0.02200 0.08452 0.10736 0.10750 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16055 0.19870 0.21996 0.22211 0.22959 Eigenvalues --- 0.23567 0.24916 0.34441 0.35840 0.36401 Eigenvalues --- 0.36474 0.36530 0.36636 0.36800 0.36827 Eigenvalues --- 0.36834 0.37080 0.39504 0.43642 0.45689 Eigenvalues --- 0.47006 0.479131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68343588D-04. Quartic linear search produced a step of 0.91214. Iteration 1 RMS(Cart)= 0.03602045 RMS(Int)= 0.00052669 Iteration 2 RMS(Cart)= 0.00085219 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00002977 RMS(Int)= 0.00001533 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00001530 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68210 -0.00043 -0.00006 0.00039 0.00033 2.68243 R2 2.80041 -0.00065 -0.00328 -0.00058 -0.00385 2.79655 R3 2.06028 -0.00031 0.00083 -0.00082 0.00001 2.06029 R4 2.66800 -0.00075 -0.00127 -0.00098 -0.00225 2.66575 R5 2.80040 -0.00065 -0.00327 -0.00058 -0.00385 2.79656 R6 2.06222 -0.00047 -0.00046 -0.00104 -0.00149 2.06072 R7 3.09601 0.00051 0.00422 0.00365 0.00787 3.10388 R8 2.66799 -0.00075 -0.00126 -0.00098 -0.00224 2.66575 R9 2.68212 -0.00043 -0.00007 0.00039 0.00032 2.68243 R10 2.05724 -0.00028 0.00058 -0.00045 0.00013 2.05737 R11 2.06029 -0.00031 0.00083 -0.00082 0.00001 2.06030 R12 2.83284 0.00183 0.00167 0.01106 0.01273 2.84557 R13 2.06222 -0.00047 -0.00046 -0.00104 -0.00149 2.06072 R14 2.05494 -0.00047 0.00012 -0.00137 -0.00125 2.05369 R15 2.05494 -0.00047 0.00012 -0.00137 -0.00125 2.05368 R16 2.05432 -0.00044 0.00067 -0.00146 -0.00079 2.05353 A1 1.98462 -0.00017 -0.00018 -0.00077 -0.00094 1.98368 A2 2.07440 -0.00004 -0.00213 -0.00017 -0.00230 2.07210 A3 2.22382 0.00021 0.00233 0.00097 0.00330 2.22712 A4 2.13285 0.00004 -0.00198 0.00080 -0.00118 2.13167 A5 2.19654 0.00019 0.00190 0.00070 0.00259 2.19914 A6 2.08390 -0.00004 -0.00023 -0.00014 -0.00037 2.08353 A7 2.06643 -0.00001 0.00221 -0.00065 0.00155 2.06799 A8 2.04160 -0.00010 -0.00102 -0.00065 -0.00168 2.03992 A9 2.04163 -0.00010 -0.00105 -0.00067 -0.00174 2.03989 A10 2.13441 0.00005 0.00238 -0.00069 0.00170 2.13611 A11 1.98461 -0.00017 -0.00018 -0.00076 -0.00093 1.98368 A12 2.13286 0.00004 -0.00199 0.00080 -0.00119 2.13167 A13 2.07438 -0.00003 -0.00119 0.00034 -0.00085 2.07353 A14 2.07438 -0.00003 -0.00119 0.00034 -0.00085 2.07354 A15 2.22385 0.00021 0.00232 0.00096 0.00328 2.22713 A16 2.07438 -0.00004 -0.00213 -0.00016 -0.00229 2.07209 A17 2.05513 -0.00479 -0.02587 -0.02826 -0.05413 2.00101 A18 2.06643 -0.00001 0.00221 -0.00065 0.00156 2.06799 A19 2.08389 -0.00004 -0.00022 -0.00014 -0.00036 2.08353 A20 1.85190 0.00012 -0.00894 0.00565 -0.00333 1.84857 A21 1.85190 0.00012 -0.00895 0.00566 -0.00334 1.84857 A22 1.95821 -0.00018 0.00517 -0.00509 0.00001 1.95823 A23 1.82546 0.00013 -0.00446 0.00380 -0.00069 1.82476 A24 1.98055 -0.00007 0.00696 -0.00383 0.00309 1.98364 A25 1.98056 -0.00007 0.00696 -0.00383 0.00310 1.98365 D1 0.01782 -0.00002 0.00081 -0.00199 -0.00118 0.01664 D2 3.13342 0.00001 0.00158 -0.00039 0.00118 3.13460 D3 -3.12590 -0.00001 -0.00020 -0.00041 -0.00060 -3.12650 D4 -0.01030 0.00002 0.00057 0.00118 0.00176 -0.00854 D5 -0.03266 0.00002 -0.00196 0.00309 0.00113 -0.03153 D6 3.13760 0.00000 -0.00272 0.00136 -0.00137 3.13623 D7 -3.08253 0.00011 0.00037 0.01133 0.01170 -3.07083 D8 0.08773 0.00008 -0.00040 0.00960 0.00920 0.09693 D9 -0.00607 0.00001 0.00011 0.00117 0.00127 -0.00479 D10 3.13763 0.00000 0.00110 -0.00040 0.00071 3.13834 D11 3.13890 0.00002 -0.00013 0.00172 0.00159 3.14049 D12 -0.00058 0.00001 0.00087 0.00016 0.00102 0.00044 D13 0.03265 -0.00002 0.00196 -0.00308 -0.00112 0.03153 D14 3.08253 -0.00010 -0.00036 -0.01132 -0.01169 3.07084 D15 3.14556 0.00000 0.00271 -0.00133 0.00139 3.14694 D16 -0.08776 -0.00008 0.00038 -0.00957 -0.00918 -0.09694 D17 1.52944 -0.00003 -0.00106 -0.00367 -0.00471 1.52473 D18 -1.52876 0.00003 0.00090 0.00375 0.00464 -1.52411 D19 0.00606 -0.00001 -0.00010 -0.00116 -0.00126 0.00480 D20 3.14428 -0.00002 0.00013 -0.00171 -0.00158 3.14270 D21 -3.13762 0.00000 -0.00110 0.00038 -0.00071 -3.13834 D22 0.00060 -0.00001 -0.00086 -0.00017 -0.00103 -0.00043 D23 -0.01781 0.00002 -0.00081 0.00197 0.00116 -0.01666 D24 -3.13339 -0.00001 -0.00157 0.00036 -0.00121 -3.13460 D25 3.12589 0.00001 0.00019 0.00041 0.00060 3.12649 D26 0.01031 -0.00002 -0.00057 -0.00120 -0.00176 0.00855 D27 -1.04352 0.00004 0.00163 0.00016 0.00176 -1.04176 D28 1.04244 -0.00004 -0.00142 -0.00010 -0.00150 1.04094 D29 3.14105 0.00000 0.00010 0.00003 0.00013 3.14118 Item Value Threshold Converged? Maximum Force 0.004790 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.128465 0.001800 NO RMS Displacement 0.036390 0.001200 NO Predicted change in Energy=-1.466728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.328973 -0.269036 0.159620 2 6 -1.337542 -0.236292 1.578697 3 5 0.030079 -0.290486 -0.425650 4 1 -2.281753 -0.298244 -0.369554 5 6 -0.147635 -0.205937 2.335761 6 6 1.302673 -0.242828 0.328183 7 1 -2.290974 -0.232854 2.107961 8 9 0.134365 -0.225216 -2.063539 9 6 1.129494 -0.211732 1.736719 10 1 -0.217462 -0.180506 3.421935 11 1 2.315568 -0.252473 -0.075080 12 6 0.157621 1.167196 -2.636354 13 1 2.007363 -0.190068 2.383279 14 1 -0.771232 1.634825 -2.320743 15 1 1.028981 1.652473 -2.204740 16 1 0.228289 1.019345 -3.710607 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419481 0.000000 3 B 1.479873 2.427083 0.000000 4 H 1.090260 2.165884 2.312526 0.000000 5 C 2.476920 1.410655 2.768415 3.446985 0.000000 6 C 2.637169 2.921397 1.479875 3.652125 2.476918 7 H 2.173197 1.090488 3.436538 2.478394 2.155579 8 F 2.661901 3.928425 1.642504 2.951702 4.408371 9 C 2.921401 2.472214 2.427087 4.010047 1.410654 10 H 3.447607 2.157595 3.857107 4.318627 1.088713 11 H 3.652127 4.010044 2.312531 4.606969 3.446982 12 C 3.477096 4.687425 2.651097 3.638193 5.167263 13 H 4.010241 3.440622 3.436541 5.097676 2.155580 14 H 3.176155 4.362043 2.817854 3.134576 5.045821 15 H 3.852576 4.845850 2.817456 4.258423 5.045222 16 H 4.366194 5.657313 3.542018 4.381665 6.180712 6 7 8 9 10 6 C 0.000000 7 H 4.010238 0.000000 8 F 2.661878 4.825323 0.000000 9 C 1.419482 3.440621 3.928413 0.000000 10 H 3.447606 2.455345 5.496927 2.157596 0.000000 11 H 1.090262 5.097674 2.951671 2.165882 4.318626 12 C 3.476751 5.519446 1.505811 4.687190 6.217705 13 H 2.173198 4.307358 4.825304 1.090488 2.455349 14 H 3.852723 5.040958 2.084708 4.846187 6.048176 15 H 3.175339 5.759857 2.084704 4.361245 6.047553 16 H 4.365686 6.463004 2.066539 5.656950 7.246481 11 12 13 14 15 11 H 0.000000 12 C 3.637626 0.000000 13 H 2.478390 5.519097 0.000000 14 H 4.258313 1.086764 5.760091 0.000000 15 H 3.133620 1.086763 5.040051 1.804033 0.000000 16 H 4.380789 1.086680 6.462448 1.819225 1.819230 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.294172 -1.318648 -0.199402 2 6 1.680501 -1.236029 0.094182 3 5 -0.358903 -0.000131 -0.357611 4 1 -0.161263 -2.303593 -0.304905 5 6 2.344762 0.000144 0.237632 6 6 0.293936 1.318521 -0.199541 7 1 2.257206 -2.153543 0.215609 8 9 -1.983835 -0.000264 -0.597228 9 6 1.680284 1.236184 0.094043 10 1 3.409665 0.000250 0.464074 11 1 -0.161667 2.303377 -0.305159 12 6 -2.804789 0.000161 0.665112 13 1 2.256825 2.153815 0.215362 14 1 -2.525051 -0.901873 1.202827 15 1 -2.524478 0.902161 1.202586 16 1 -3.835395 0.000437 0.320548 ---------------------------------------------------------- Rotational constants (GHZ): 4.2578078 1.3483084 1.1075669 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0272476754 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.804D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -355.183645011 A.U. after 11 cycles Convg = 0.7654D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 9 88 NBasis= 88 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Disk-based method using N**3 memory for 21 occupieds at a time. Estimated scratch disk usage= 20928064 words. Actual scratch disk usage= 19515318 words. JobTyp=1 Pass 1: I= 9 to 29. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3410672123D-01 E2= -0.8616380437D-01 alpha-beta T2 = 0.2016521198D+00 E2= -0.5293539690D+00 beta-beta T2 = 0.3410672123D-01 E2= -0.8616380437D-01 ANorm= 0.1126883118D+01 E2 = -0.7016815778D+00 EUMP2 = -0.35588532658862D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001148649 0.000125130 0.000484931 2 6 0.000239585 -0.000004088 -0.000640678 3 5 0.000033924 -0.000027382 -0.000515476 4 1 0.000369557 -0.000094373 0.000012840 5 6 -0.000070772 0.000007567 0.001105184 6 6 0.001074333 0.000146499 0.000628598 7 1 0.000026605 -0.000023771 0.000084261 8 9 0.000026038 -0.000105930 -0.000385375 9 6 -0.000156139 -0.000006989 -0.000666630 10 1 0.000016696 0.000025936 -0.000262598 11 1 -0.000366248 -0.000102024 -0.000034336 12 6 -0.000014979 -0.000129358 0.000243802 13 1 -0.000036597 -0.000024466 0.000080434 14 1 0.000157878 0.000061887 -0.000100352 15 1 -0.000144649 0.000058891 -0.000120396 16 1 -0.000006582 0.000092473 0.000085790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148649 RMS 0.000361719 Internal Forces: Max 0.000631580 RMS 0.000175921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.08D+00 RLast= 6.18D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00378 0.01552 0.01809 0.01925 Eigenvalues --- 0.01969 0.02107 0.02188 0.02190 0.02196 Eigenvalues --- 0.02202 0.08542 0.10750 0.10775 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16063 0.19807 0.21996 0.22305 0.23132 Eigenvalues --- 0.23619 0.24897 0.34932 0.35842 0.36411 Eigenvalues --- 0.36474 0.36530 0.36646 0.36816 0.36827 Eigenvalues --- 0.36847 0.37085 0.39914 0.43640 0.45899 Eigenvalues --- 0.47006 0.481271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.89621013D-06. Quartic linear search produced a step of 0.01635. Iteration 1 RMS(Cart)= 0.00186927 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000042 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68243 -0.00014 0.00001 -0.00026 -0.00025 2.68218 R2 2.79655 0.00063 -0.00006 0.00163 0.00157 2.79812 R3 2.06029 -0.00033 0.00000 -0.00079 -0.00079 2.05950 R4 2.66575 0.00021 -0.00004 0.00042 0.00038 2.66613 R5 2.79656 0.00063 -0.00006 0.00163 0.00157 2.79812 R6 2.06072 0.00002 -0.00002 0.00008 0.00006 2.06078 R7 3.10388 0.00028 0.00013 0.00142 0.00155 3.10543 R8 2.66575 0.00021 -0.00004 0.00042 0.00038 2.66613 R9 2.68243 -0.00014 0.00001 -0.00026 -0.00025 2.68218 R10 2.05737 -0.00026 0.00000 -0.00063 -0.00063 2.05674 R11 2.06030 -0.00033 0.00000 -0.00079 -0.00079 2.05950 R12 2.84557 0.00004 0.00021 -0.00008 0.00013 2.84570 R13 2.06072 0.00002 -0.00002 0.00008 0.00006 2.06078 R14 2.05369 -0.00014 -0.00002 -0.00030 -0.00032 2.05337 R15 2.05368 -0.00014 -0.00002 -0.00030 -0.00032 2.05337 R16 2.05353 -0.00010 -0.00001 -0.00015 -0.00017 2.05336 A1 1.98368 -0.00007 -0.00002 -0.00028 -0.00030 1.98338 A2 2.07210 0.00021 -0.00004 0.00110 0.00106 2.07316 A3 2.22712 -0.00014 0.00005 -0.00087 -0.00082 2.22631 A4 2.13167 0.00031 -0.00002 0.00119 0.00117 2.13284 A5 2.19914 -0.00019 0.00004 -0.00057 -0.00053 2.19861 A6 2.08353 -0.00007 -0.00001 -0.00012 -0.00013 2.08340 A7 2.06799 -0.00024 0.00003 -0.00106 -0.00104 2.06695 A8 2.03992 0.00009 -0.00003 0.00027 0.00024 2.04017 A9 2.03989 0.00009 -0.00003 0.00028 0.00025 2.04014 A10 2.13611 -0.00028 0.00003 -0.00124 -0.00121 2.13490 A11 1.98368 -0.00007 -0.00002 -0.00028 -0.00030 1.98338 A12 2.13167 0.00031 -0.00002 0.00119 0.00117 2.13284 A13 2.07353 0.00014 -0.00001 0.00062 0.00060 2.07414 A14 2.07354 0.00014 -0.00001 0.00062 0.00060 2.07414 A15 2.22713 -0.00014 0.00005 -0.00087 -0.00082 2.22631 A16 2.07209 0.00021 -0.00004 0.00110 0.00106 2.07316 A17 2.00101 -0.00026 -0.00089 -0.00183 -0.00271 1.99829 A18 2.06799 -0.00024 0.00003 -0.00107 -0.00104 2.06695 A19 2.08353 -0.00007 -0.00001 -0.00012 -0.00013 2.08340 A20 1.84857 0.00018 -0.00005 0.00046 0.00040 1.84897 A21 1.84857 0.00018 -0.00005 0.00046 0.00040 1.84897 A22 1.95823 -0.00014 0.00000 -0.00039 -0.00039 1.95783 A23 1.82476 0.00007 -0.00001 0.00003 0.00002 1.82478 A24 1.98364 -0.00011 0.00005 -0.00020 -0.00015 1.98350 A25 1.98365 -0.00011 0.00005 -0.00020 -0.00015 1.98350 D1 0.01664 0.00001 -0.00002 0.00028 0.00026 0.01691 D2 3.13460 -0.00004 0.00002 -0.00176 -0.00174 3.13286 D3 -3.12650 0.00002 -0.00001 0.00086 0.00085 -3.12565 D4 -0.00854 -0.00002 0.00003 -0.00119 -0.00116 -0.00970 D5 -0.03153 0.00001 0.00002 0.00031 0.00033 -0.03120 D6 3.13623 0.00005 -0.00002 0.00253 0.00251 3.13874 D7 -3.07083 0.00001 0.00019 0.00057 0.00076 -3.07007 D8 0.09693 0.00006 0.00015 0.00279 0.00294 0.09987 D9 -0.00479 -0.00002 0.00002 -0.00084 -0.00082 -0.00561 D10 3.13834 -0.00003 0.00001 -0.00141 -0.00140 3.13694 D11 3.14049 -0.00001 0.00003 -0.00039 -0.00036 3.14013 D12 0.00044 -0.00002 0.00002 -0.00096 -0.00094 -0.00050 D13 0.03153 -0.00001 -0.00002 -0.00032 -0.00034 0.03120 D14 3.07084 -0.00001 -0.00019 -0.00058 -0.00077 3.07007 D15 3.14694 -0.00005 0.00002 -0.00254 -0.00252 3.14443 D16 -0.09694 -0.00006 -0.00015 -0.00280 -0.00295 -0.09989 D17 1.52473 -0.00001 -0.00008 -0.00037 -0.00045 1.52428 D18 -1.52411 0.00001 0.00008 -0.00008 -0.00001 -1.52412 D19 0.00480 0.00002 -0.00002 0.00083 0.00081 0.00561 D20 3.14270 0.00001 -0.00003 0.00038 0.00035 3.14305 D21 -3.13834 0.00003 -0.00001 0.00141 0.00140 -3.13693 D22 -0.00043 0.00002 -0.00002 0.00096 0.00095 0.00051 D23 -0.01666 -0.00001 0.00002 -0.00026 -0.00024 -0.01690 D24 -3.13460 0.00004 -0.00002 0.00178 0.00176 -3.13284 D25 3.12649 -0.00002 0.00001 -0.00085 -0.00084 3.12565 D26 0.00855 0.00002 -0.00003 0.00118 0.00116 0.00971 D27 -1.04176 -0.00001 0.00003 0.00012 0.00015 -1.04161 D28 1.04094 0.00001 -0.00002 0.00012 0.00009 1.04103 D29 3.14118 0.00000 0.00000 0.00012 0.00012 3.14130 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.005833 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-3.987503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.329985 -0.264024 0.166866 2 6 -1.337810 -0.230040 1.585786 3 5 0.029697 -0.285949 -0.419021 4 1 -2.282076 -0.295641 -0.362546 5 6 -0.148227 -0.198647 2.343691 6 6 1.302774 -0.237915 0.335598 7 1 -2.291052 -0.226975 2.115456 8 9 0.134095 -0.220982 -2.057739 9 6 1.128752 -0.205576 1.743868 10 1 -0.218081 -0.171956 3.429497 11 1 2.315093 -0.250066 -0.067912 12 6 0.156878 1.172922 -2.627108 13 1 2.006341 -0.184361 2.390875 14 1 -0.771815 1.639788 -2.310479 15 1 1.027887 1.657688 -2.194633 16 1 0.227485 1.027804 -3.701648 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419348 0.000000 3 B 1.480702 2.427437 0.000000 4 H 1.089841 2.166088 2.312482 0.000000 5 C 2.477780 1.410856 2.769812 3.447671 0.000000 6 C 2.638289 2.921595 1.480704 3.652655 2.477777 7 H 2.173023 1.090519 3.436994 2.478970 2.155132 8 F 2.663503 3.929613 1.643324 2.952479 4.410531 9 C 2.921598 2.471744 2.427441 4.009842 1.410855 10 H 3.448126 2.157878 3.858171 4.319139 1.088379 11 H 3.652657 4.009840 2.312488 4.606826 3.447668 12 C 3.475898 4.685176 2.649553 3.637776 5.165572 13 H 4.010440 3.440000 3.436998 5.097472 2.155132 14 H 3.173845 4.358611 2.815759 3.133882 5.042817 15 H 3.850871 4.842686 2.815476 4.257686 5.042381 16 H 4.365769 5.655907 3.541286 4.381667 6.179925 6 7 8 9 10 6 C 0.000000 7 H 4.010436 0.000000 8 F 2.663486 4.826690 0.000000 9 C 1.419349 3.439999 3.929604 0.000000 10 H 3.448124 2.454982 5.498745 2.157878 0.000000 11 H 1.089843 5.097470 2.952458 2.166086 4.319137 12 C 3.475798 5.517608 1.505879 4.685107 6.215446 13 H 2.173024 4.306421 4.826677 1.090519 2.454984 14 H 3.851158 5.038035 2.084950 4.843062 6.044532 15 H 3.173475 5.757098 2.084948 4.358178 6.044078 16 H 4.365507 6.461905 2.066550 5.655719 7.245081 11 12 13 14 15 11 H 0.000000 12 C 3.637619 0.000000 13 H 2.478967 5.517507 0.000000 14 H 4.257894 1.086595 5.757465 0.000000 15 H 3.133587 1.086595 5.037598 1.803516 0.000000 16 H 4.381221 1.086591 6.461618 1.818922 1.818926 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.294048 1.319165 -0.200073 2 6 -1.680072 1.235849 0.094112 3 5 0.359625 0.000041 -0.358509 4 1 0.161280 2.303445 -0.307883 5 6 -2.345069 -0.000043 0.238557 6 6 -0.293978 -1.319125 -0.200111 7 1 -2.257268 2.153170 0.214937 8 9 1.985419 0.000070 -0.597900 9 6 -1.680007 -1.235895 0.094079 10 1 -3.409476 -0.000074 0.465726 11 1 0.161396 -2.303381 -0.307965 12 6 2.802714 -0.000043 0.666892 13 1 -2.257154 -2.153251 0.214869 14 1 2.521639 0.901818 1.203859 15 1 2.521202 -0.901697 1.203976 16 1 3.834246 -0.000311 0.325392 ---------------------------------------------------------- Rotational constants (GHZ): 4.2545591 1.3482852 1.1076944 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9934717779 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.806D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -355.183606310 A.U. after 16 cycles Convg = 0.2906D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 9 88 NBasis= 88 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Disk-based method using N**3 memory for 21 occupieds at a time. Estimated scratch disk usage= 20928064 words. Actual scratch disk usage= 19515318 words. JobTyp=1 Pass 1: I= 9 to 29. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3411251205D-01 E2= -0.8616912850D-01 alpha-beta T2 = 0.2016811048D+00 E2= -0.5293869717D+00 beta-beta T2 = 0.3411251205D-01 E2= -0.8616912850D-01 ANorm= 0.1126901118D+01 E2 = -0.7017252287D+00 EUMP2 = -0.35588533153840D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238614 0.000035109 0.000261867 2 6 0.000077180 0.000000199 -0.000294336 3 5 0.000004260 -0.000035520 -0.000038946 4 1 0.000088319 -0.000035310 -0.000025636 5 6 -0.000016558 -0.000009739 0.000254415 6 6 0.000202707 0.000039190 0.000290927 7 1 -0.000021243 -0.000001516 0.000032981 8 9 0.000006573 0.000008249 -0.000106372 9 6 -0.000039129 -0.000001684 -0.000302593 10 1 0.000005039 0.000014296 -0.000081218 11 1 -0.000084455 -0.000036619 -0.000036893 12 6 -0.000004611 -0.000152687 0.000088096 13 1 0.000016896 -0.000000952 0.000035430 14 1 0.000037131 0.000056505 -0.000043236 15 1 -0.000031911 0.000055847 -0.000048178 16 1 -0.000001585 0.000064632 0.000013692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302593 RMS 0.000111507 Internal Forces: Max 0.000174704 RMS 0.000053006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.24D+00 RLast= 8.84D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00378 0.01523 0.01723 0.01925 Eigenvalues --- 0.01953 0.02107 0.02190 0.02192 0.02193 Eigenvalues --- 0.02198 0.08907 0.10748 0.10788 0.14995 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16046 0.19201 0.21414 0.21996 0.22651 Eigenvalues --- 0.23587 0.24896 0.33973 0.35841 0.36281 Eigenvalues --- 0.36474 0.36530 0.36558 0.36711 0.36827 Eigenvalues --- 0.36861 0.37053 0.38600 0.43640 0.44892 Eigenvalues --- 0.47006 0.492651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.25971489D-07. Quartic linear search produced a step of 0.33335. Iteration 1 RMS(Cart)= 0.00116674 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000020 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68218 -0.00017 -0.00008 -0.00041 -0.00050 2.68168 R2 2.79812 0.00010 0.00052 -0.00011 0.00041 2.79853 R3 2.05950 -0.00006 -0.00026 0.00003 -0.00023 2.05927 R4 2.66613 0.00005 0.00013 0.00003 0.00016 2.66629 R5 2.79812 0.00010 0.00052 -0.00011 0.00041 2.79854 R6 2.06078 0.00003 0.00002 0.00013 0.00014 2.06093 R7 3.10543 0.00010 0.00052 0.00021 0.00073 3.10616 R8 2.66613 0.00005 0.00013 0.00003 0.00016 2.66629 R9 2.68218 -0.00017 -0.00008 -0.00041 -0.00050 2.68168 R10 2.05674 -0.00008 -0.00021 -0.00008 -0.00029 2.05645 R11 2.05950 -0.00006 -0.00026 0.00003 -0.00023 2.05927 R12 2.84570 0.00002 0.00004 -0.00009 -0.00005 2.84565 R13 2.06078 0.00003 0.00002 0.00013 0.00014 2.06093 R14 2.05337 -0.00002 -0.00011 0.00005 -0.00005 2.05331 R15 2.05337 -0.00002 -0.00011 0.00005 -0.00005 2.05331 R16 2.05336 -0.00002 -0.00006 0.00002 -0.00004 2.05332 A1 1.98338 -0.00002 -0.00010 -0.00002 -0.00011 1.98327 A2 2.07316 0.00008 0.00035 0.00027 0.00062 2.07378 A3 2.22631 -0.00006 -0.00027 -0.00025 -0.00052 2.22578 A4 2.13284 0.00006 0.00039 -0.00006 0.00033 2.13317 A5 2.19861 -0.00002 -0.00018 0.00010 -0.00008 2.19853 A6 2.08340 -0.00001 -0.00004 0.00002 -0.00002 2.08338 A7 2.06695 -0.00005 -0.00035 0.00003 -0.00031 2.06663 A8 2.04017 0.00001 0.00008 -0.00008 0.00000 2.04016 A9 2.04014 0.00001 0.00008 -0.00008 0.00001 2.04015 A10 2.13490 -0.00005 -0.00040 0.00006 -0.00035 2.13456 A11 1.98338 -0.00002 -0.00010 -0.00002 -0.00012 1.98327 A12 2.13284 0.00006 0.00039 -0.00006 0.00033 2.13317 A13 2.07414 0.00003 0.00020 -0.00003 0.00017 2.07431 A14 2.07414 0.00003 0.00020 -0.00003 0.00017 2.07431 A15 2.22631 -0.00006 -0.00027 -0.00025 -0.00053 2.22578 A16 2.07316 0.00008 0.00035 0.00027 0.00063 2.07378 A17 1.99829 -0.00002 -0.00090 0.00043 -0.00048 1.99782 A18 2.06695 -0.00005 -0.00035 0.00003 -0.00031 2.06663 A19 2.08340 -0.00001 -0.00004 0.00002 -0.00002 2.08338 A20 1.84897 0.00010 0.00013 0.00038 0.00051 1.84949 A21 1.84897 0.00010 0.00013 0.00038 0.00051 1.84948 A22 1.95783 -0.00008 -0.00013 -0.00028 -0.00041 1.95742 A23 1.82478 0.00007 0.00001 0.00035 0.00036 1.82514 A24 1.98350 -0.00007 -0.00005 -0.00033 -0.00038 1.98312 A25 1.98350 -0.00007 -0.00005 -0.00033 -0.00038 1.98312 D1 0.01691 0.00000 0.00009 -0.00015 -0.00006 0.01685 D2 3.13286 -0.00001 -0.00058 -0.00011 -0.00069 3.13217 D3 -3.12565 0.00000 0.00028 -0.00029 -0.00001 -3.12566 D4 -0.00970 -0.00001 -0.00039 -0.00026 -0.00064 -0.01034 D5 -0.03120 0.00001 0.00011 0.00048 0.00059 -0.03061 D6 3.13874 0.00002 0.00084 0.00043 0.00126 3.14000 D7 -3.07007 0.00002 0.00025 0.00119 0.00144 -3.06863 D8 0.09987 0.00003 0.00098 0.00114 0.00212 0.10199 D9 -0.00561 -0.00001 -0.00027 -0.00016 -0.00043 -0.00604 D10 3.13694 -0.00001 -0.00047 -0.00001 -0.00048 3.13646 D11 3.14013 -0.00001 -0.00012 -0.00036 -0.00048 3.13965 D12 -0.00050 -0.00001 -0.00031 -0.00022 -0.00053 -0.00104 D13 0.03120 -0.00001 -0.00011 -0.00047 -0.00058 0.03061 D14 3.07007 -0.00002 -0.00026 -0.00118 -0.00144 3.06863 D15 3.14443 -0.00002 -0.00084 -0.00041 -0.00125 3.14317 D16 -0.09989 -0.00003 -0.00098 -0.00112 -0.00211 -0.10200 D17 1.52428 -0.00001 -0.00015 -0.00026 -0.00041 1.52388 D18 -1.52412 0.00001 0.00000 0.00038 0.00037 -1.52375 D19 0.00561 0.00001 0.00027 0.00016 0.00043 0.00604 D20 3.14305 0.00001 0.00012 0.00037 0.00049 3.14354 D21 -3.13693 0.00001 0.00047 0.00000 0.00047 -3.13646 D22 0.00051 0.00001 0.00032 0.00021 0.00052 0.00104 D23 -0.01690 0.00000 -0.00008 0.00013 0.00005 -0.01685 D24 -3.13284 0.00001 0.00059 0.00009 0.00068 -3.13216 D25 3.12565 0.00000 -0.00028 0.00030 0.00002 3.12566 D26 0.00971 0.00001 0.00039 0.00025 0.00064 0.01035 D27 -1.04161 0.00000 0.00005 0.00012 0.00017 -1.04144 D28 1.04103 0.00000 0.00003 0.00017 0.00020 1.04123 D29 3.14130 0.00000 0.00004 0.00014 0.00018 3.14149 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004377 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-5.984813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.330188 -0.264903 0.167185 2 6 -1.337810 -0.229796 1.585815 3 5 0.029681 -0.286999 -0.418816 4 1 -2.281902 -0.297755 -0.362579 5 6 -0.148302 -0.197604 2.343961 6 6 1.302906 -0.238775 0.335968 7 1 -2.291052 -0.226507 2.115643 8 9 0.134102 -0.221191 -2.057884 9 6 1.128664 -0.205325 1.743918 10 1 -0.218169 -0.169605 3.429579 11 1 2.314927 -0.252147 -0.067920 12 6 0.156765 1.173245 -2.625885 13 1 2.006213 -0.183871 2.391100 14 1 -0.771719 1.640237 -2.308924 15 1 1.027710 1.658048 -2.193395 16 1 0.227186 1.029567 -3.700610 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419085 0.000000 3 B 1.480921 2.427313 0.000000 4 H 1.089720 2.166141 2.312292 0.000000 5 C 2.477849 1.410940 2.769947 3.447846 0.000000 6 C 2.638627 2.921572 1.480921 3.652711 2.477849 7 H 2.172838 1.090595 3.436996 2.479263 2.155074 8 F 2.664017 3.929777 1.643709 2.952456 4.410958 9 C 2.921573 2.471658 2.427314 4.009718 1.410940 10 H 3.448026 2.157935 3.858154 4.319245 1.088224 11 H 3.652711 4.009717 2.312292 4.606489 3.447846 12 C 3.475706 4.684090 2.649456 3.637786 5.164461 13 H 4.010478 3.439925 3.436997 5.097416 2.155074 14 H 3.173730 4.357348 2.815846 3.134442 5.041394 15 H 3.850943 4.841701 2.815742 4.258002 5.041234 16 H 4.365880 5.655219 3.541543 4.381753 6.179303 6 7 8 9 10 6 C 0.000000 7 H 4.010478 0.000000 8 F 2.664008 4.826980 0.000000 9 C 1.419085 3.439925 3.929772 0.000000 10 H 3.448026 2.454895 5.499000 2.157936 0.000000 11 H 1.089720 5.097416 2.952443 2.166141 4.319246 12 C 3.475631 5.516629 1.505852 4.684038 6.213892 13 H 2.172838 4.306296 4.826972 1.090595 2.454896 14 H 3.851001 5.036855 2.085293 4.841806 6.042546 15 H 3.173539 5.756174 2.085292 4.357153 6.042380 16 H 4.365756 6.461273 2.066787 5.655131 7.244029 11 12 13 14 15 11 H 0.000000 12 C 3.637663 0.000000 13 H 2.479263 5.516553 0.000000 14 H 4.258005 1.086567 5.756258 0.000000 15 H 3.134234 1.086567 5.036639 1.803222 0.000000 16 H 4.381540 1.086572 6.461138 1.818659 1.818661 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.294202 -1.319328 -0.200877 2 6 1.679755 -1.235812 0.094201 3 5 -0.359583 -0.000029 -0.359440 4 1 -0.161274 -2.303269 -0.309921 5 6 2.344857 0.000032 0.239399 6 6 0.294150 1.319300 -0.200906 7 1 2.257079 -2.153118 0.215215 8 9 -1.985904 -0.000055 -0.597892 9 6 1.679707 1.235846 0.094171 10 1 3.408863 0.000055 0.467702 11 1 -0.161365 2.303221 -0.309976 12 6 -2.801808 0.000033 0.667767 13 1 2.256994 2.153178 0.215163 14 1 -2.520382 -0.901593 1.204886 15 1 -2.520228 0.901628 1.204858 16 1 -3.833814 0.000113 0.327765 ---------------------------------------------------------- Rotational constants (GHZ): 4.2527680 1.3484111 1.1078741 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9896186969 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.805D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -355.183612627 A.U. after 16 cycles Convg = 0.2924D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 9 88 NBasis= 88 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 80 NOA= 21 NOB= 21 NVA= 59 NVB= 59 Disk-based method using N**3 memory for 21 occupieds at a time. Estimated scratch disk usage= 20928064 words. Actual scratch disk usage= 19515318 words. JobTyp=1 Pass 1: I= 9 to 29. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3411150032D-01 E2= -0.8616841051D-01 alpha-beta T2 = 0.2016744104D+00 E2= -0.5293826798D+00 beta-beta T2 = 0.3411150032D-01 E2= -0.8616841051D-01 ANorm= 0.1126897250D+01 E2 = -0.7017195008D+00 EUMP2 = -0.35588533212746D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032101 0.000009083 0.000017420 2 6 -0.000008496 -0.000002251 -0.000016960 3 5 -0.000003388 -0.000004356 0.000058075 4 1 -0.000005308 -0.000001959 -0.000015886 5 6 0.000000999 -0.000004036 -0.000014486 6 6 -0.000034603 0.000008075 0.000013669 7 1 0.000006144 -0.000000388 0.000005134 8 9 0.000002596 0.000051518 -0.000050412 9 6 0.000010653 -0.000001765 -0.000015733 10 1 -0.000000514 0.000001284 0.000008902 11 1 0.000007444 -0.000001800 -0.000015067 12 6 -0.000000895 -0.000054045 0.000020100 13 1 -0.000006732 -0.000000558 0.000004367 14 1 -0.000004378 0.000001186 0.000001422 15 1 0.000004164 0.000001259 0.000001652 16 1 0.000000213 -0.000001248 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058075 RMS 0.000018588 Internal Forces: Max 0.000056863 RMS 0.000010495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 9.84D-01 RLast= 5.09D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00378 0.01524 0.01716 0.01926 Eigenvalues --- 0.01934 0.02107 0.02189 0.02190 0.02195 Eigenvalues --- 0.02198 0.08653 0.10744 0.10768 0.13930 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16060 0.18911 0.21402 0.21996 0.22879 Eigenvalues --- 0.23649 0.24894 0.34590 0.35841 0.36294 Eigenvalues --- 0.36474 0.36530 0.36727 0.36827 0.36832 Eigenvalues --- 0.36861 0.37533 0.40912 0.43640 0.44899 Eigenvalues --- 0.47006 0.484171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91788514D-08. Quartic linear search produced a step of 0.00927. Iteration 1 RMS(Cart)= 0.00013990 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68168 -0.00001 0.00000 -0.00004 -0.00004 2.68164 R2 2.79853 -0.00003 0.00000 -0.00006 -0.00006 2.79848 R3 2.05927 0.00001 0.00000 0.00003 0.00002 2.05930 R4 2.66629 0.00000 0.00000 0.00000 0.00000 2.66629 R5 2.79854 -0.00003 0.00000 -0.00006 -0.00006 2.79848 R6 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R7 3.10616 0.00003 0.00001 0.00013 0.00014 3.10630 R8 2.66629 0.00000 0.00000 0.00000 0.00000 2.66629 R9 2.68168 -0.00001 0.00000 -0.00004 -0.00004 2.68164 R10 2.05645 0.00001 0.00000 0.00002 0.00001 2.05646 R11 2.05927 0.00001 0.00000 0.00003 0.00002 2.05930 R12 2.84565 -0.00006 0.00000 -0.00017 -0.00017 2.84548 R13 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R14 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R15 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R16 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.98327 0.00000 0.00000 -0.00001 -0.00001 1.98326 A2 2.07378 0.00001 0.00001 0.00009 0.00009 2.07388 A3 2.22578 -0.00001 0.00000 -0.00009 -0.00009 2.22569 A4 2.13317 -0.00001 0.00000 -0.00001 -0.00001 2.13316 A5 2.19853 0.00001 0.00000 0.00003 0.00003 2.19856 A6 2.08338 0.00001 0.00000 0.00006 0.00006 2.08344 A7 2.06663 0.00000 0.00000 -0.00005 -0.00005 2.06658 A8 2.04016 -0.00001 0.00000 -0.00002 -0.00002 2.04014 A9 2.04015 -0.00001 0.00000 -0.00001 -0.00001 2.04014 A10 2.13456 0.00000 0.00000 0.00000 0.00000 2.13456 A11 1.98327 0.00000 0.00000 -0.00001 -0.00001 1.98326 A12 2.13317 -0.00001 0.00000 -0.00001 -0.00001 2.13316 A13 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A14 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A15 2.22578 -0.00001 0.00000 -0.00009 -0.00009 2.22569 A16 2.07378 0.00001 0.00001 0.00009 0.00009 2.07388 A17 1.99782 0.00000 0.00000 0.00007 0.00006 1.99788 A18 2.06663 0.00000 0.00000 -0.00005 -0.00005 2.06658 A19 2.08338 0.00001 0.00000 0.00006 0.00006 2.08344 A20 1.84949 0.00000 0.00000 0.00003 0.00003 1.84952 A21 1.84948 0.00000 0.00000 0.00003 0.00003 1.84952 A22 1.95742 0.00000 0.00000 -0.00001 -0.00001 1.95741 A23 1.82514 0.00000 0.00000 0.00001 0.00001 1.82515 A24 1.98312 0.00000 0.00000 -0.00002 -0.00002 1.98310 A25 1.98312 0.00000 0.00000 -0.00002 -0.00003 1.98310 D1 0.01685 0.00000 0.00000 0.00006 0.00006 0.01691 D2 3.13217 0.00000 -0.00001 -0.00011 -0.00011 3.13206 D3 -3.12566 0.00000 0.00000 0.00009 0.00009 -3.12557 D4 -0.01034 0.00000 -0.00001 -0.00008 -0.00008 -0.01042 D5 -0.03061 0.00000 0.00001 -0.00017 -0.00016 -0.03077 D6 3.14000 0.00000 0.00001 0.00002 0.00003 3.14003 D7 -3.06863 0.00000 0.00001 -0.00021 -0.00019 -3.06882 D8 0.10199 0.00000 0.00002 -0.00002 0.00000 0.10199 D9 -0.00604 0.00000 0.00000 0.00003 0.00002 -0.00602 D10 3.13646 0.00000 0.00000 0.00000 -0.00001 3.13646 D11 3.13965 0.00000 0.00000 -0.00001 -0.00002 3.13963 D12 -0.00104 0.00000 0.00000 -0.00004 -0.00005 -0.00108 D13 0.03061 0.00000 -0.00001 0.00016 0.00016 0.03077 D14 3.06863 0.00000 -0.00001 0.00020 0.00019 3.06882 D15 3.14317 0.00000 -0.00001 -0.00002 -0.00003 3.14315 D16 -0.10200 0.00000 -0.00002 0.00002 0.00000 -0.10199 D17 1.52388 0.00000 0.00000 -0.00002 -0.00002 1.52386 D18 -1.52375 0.00000 0.00000 -0.00006 -0.00005 -1.52380 D19 0.00604 0.00000 0.00000 -0.00003 -0.00002 0.00602 D20 3.14354 0.00000 0.00000 0.00001 0.00002 3.14355 D21 -3.13646 0.00000 0.00000 0.00000 0.00001 -3.13645 D22 0.00104 0.00000 0.00000 0.00004 0.00005 0.00108 D23 -0.01685 0.00000 0.00000 -0.00006 -0.00006 -0.01691 D24 -3.13216 0.00000 0.00001 0.00011 0.00011 -3.13205 D25 3.12566 0.00000 0.00000 -0.00009 -0.00009 3.12557 D26 0.01035 0.00000 0.00001 0.00007 0.00008 0.01043 D27 -1.04144 0.00000 0.00000 0.00003 0.00003 -1.04141 D28 1.04123 0.00000 0.00000 0.00005 0.00005 1.04128 D29 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.463909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4191 -DE/DX = 0. ! ! R2 R(3,1) 1.4809 -DE/DX = 0. ! ! R3 R(4,1) 1.0897 -DE/DX = 0. ! ! R4 R(5,2) 1.4109 -DE/DX = 0. ! ! R5 R(6,3) 1.4809 -DE/DX = 0. ! ! R6 R(7,2) 1.0906 -DE/DX = 0. ! ! R7 R(8,3) 1.6437 -DE/DX = 0. ! ! R8 R(9,5) 1.4109 -DE/DX = 0. ! ! R9 R(9,6) 1.4191 -DE/DX = 0. ! ! R10 R(10,5) 1.0882 -DE/DX = 0. ! ! R11 R(11,6) 1.0897 -DE/DX = 0. ! ! R12 R(12,8) 1.5059 -DE/DX = -0.0001 ! ! R13 R(13,9) 1.0906 -DE/DX = 0. ! ! R14 R(14,12) 1.0866 -DE/DX = 0. ! ! R15 R(15,12) 1.0866 -DE/DX = 0. ! ! R16 R(16,12) 1.0866 -DE/DX = 0. ! ! A1 A(2,1,3) 113.6329 -DE/DX = 0. ! ! A2 A(2,1,4) 118.8191 -DE/DX = 0. ! ! A3 A(3,1,4) 127.528 -DE/DX = 0. ! ! A4 A(1,2,5) 122.2217 -DE/DX = 0. ! ! A5 A(1,3,6) 125.9665 -DE/DX = 0. ! ! A6 A(1,2,7) 119.3688 -DE/DX = 0. ! ! A7 A(5,2,7) 118.4094 -DE/DX = 0. ! ! A8 A(1,3,8) 116.8927 -DE/DX = 0. ! ! A9 A(6,3,8) 116.892 -DE/DX = 0. ! ! A10 A(2,5,9) 122.301 -DE/DX = 0. ! ! A11 A(3,6,9) 113.6329 -DE/DX = 0. ! ! A12 A(5,9,6) 122.2217 -DE/DX = 0. ! ! A13 A(2,5,10) 118.8493 -DE/DX = 0. ! ! A14 A(9,5,10) 118.8493 -DE/DX = 0. ! ! A15 A(3,6,11) 127.528 -DE/DX = 0. ! ! A16 A(9,6,11) 118.8191 -DE/DX = 0. ! ! A17 A(3,8,12) 114.4665 -DE/DX = 0. ! ! A18 A(5,9,13) 118.4095 -DE/DX = 0. ! ! A19 A(6,9,13) 119.3688 -DE/DX = 0. ! ! A20 A(8,12,14) 105.9678 -DE/DX = 0. ! ! A21 A(8,12,15) 105.9676 -DE/DX = 0. ! ! A22 A(14,12,15) 112.1522 -DE/DX = 0. ! ! A23 A(8,12,16) 104.5729 -DE/DX = 0. ! ! A24 A(14,12,16) 113.6244 -DE/DX = 0. ! ! A25 A(15,12,16) 113.6247 -DE/DX = 0. ! ! D1 D(5,2,1,3) 0.9652 -DE/DX = 0. ! ! D2 D(5,2,1,4) 179.46 -DE/DX = 0. ! ! D3 D(7,2,1,3) -179.0874 -DE/DX = 0. ! ! D4 D(7,2,1,4) -0.5926 -DE/DX = 0. ! ! D5 D(6,3,1,2) -1.7539 -DE/DX = 0. ! ! D6 D(6,3,1,4) 179.909 -DE/DX = 0. ! ! D7 D(8,3,1,2) -175.8193 -DE/DX = 0. ! ! D8 D(8,3,1,4) 5.8436 -DE/DX = 0. ! ! D9 D(9,5,2,1) -0.346 -DE/DX = 0. ! ! D10 D(9,5,2,7) 179.7061 -DE/DX = 0. ! ! D11 D(10,5,2,1) 179.8886 -DE/DX = 0. ! ! D12 D(10,5,2,7) -0.0593 -DE/DX = 0. ! ! D13 D(9,6,3,1) 1.754 -DE/DX = 0. ! ! D14 D(9,6,3,8) 175.8195 -DE/DX = 0. ! ! D15 D(11,6,3,1) 180.0906 -DE/DX = 0. ! ! D16 D(11,6,3,8) -5.8439 -DE/DX = 0. ! ! D17 D(12,8,3,1) 87.3117 -DE/DX = 0. ! ! D18 D(12,8,3,6) -87.3044 -DE/DX = 0. ! ! D19 D(6,9,5,2) 0.3461 -DE/DX = 0. ! ! D20 D(6,9,5,10) 180.1115 -DE/DX = 0. ! ! D21 D(13,9,5,2) -179.7061 -DE/DX = 0. ! ! D22 D(13,9,5,10) 0.0594 -DE/DX = 0. ! ! D23 D(5,9,6,3) -0.9654 -DE/DX = 0. ! ! D24 D(5,9,6,11) -179.4598 -DE/DX = 0. ! ! D25 D(13,9,6,3) 179.0873 -DE/DX = 0. ! ! D26 D(13,9,6,11) 0.5928 -DE/DX = 0. ! ! D27 D(14,12,8,3) -59.6703 -DE/DX = 0. ! ! D28 D(15,12,8,3) 59.658 -DE/DX = 0. ! ! D29 D(16,12,8,3) 179.994 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.330200 -0.264787 0.167295 2 6 -1.337823 -0.229681 1.585925 3 5 0.029668 -0.286884 -0.418706 4 1 -2.281915 -0.297640 -0.362470 5 6 -0.148314 -0.197489 2.344071 6 6 1.302894 -0.238660 0.336078 7 1 -2.291065 -0.226391 2.115753 8 9 0.134089 -0.221076 -2.057775 9 6 1.128651 -0.205209 1.744028 10 1 -0.218181 -0.169490 3.429688 11 1 2.314915 -0.252032 -0.067810 12 6 0.156752 1.173360 -2.625775 13 1 2.006200 -0.183756 2.391210 14 1 -0.771731 1.640352 -2.308815 15 1 1.027698 1.658164 -2.193285 16 1 0.227174 1.029682 -3.700500 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419085 0.000000 3 B 1.480921 2.427313 0.000000 4 H 1.089720 2.166141 2.312292 0.000000 5 C 2.477849 1.410940 2.769947 3.447846 0.000000 6 C 2.638627 2.921572 1.480921 3.652711 2.477849 7 H 2.172838 1.090595 3.436996 2.479263 2.155074 8 F 2.664017 3.929777 1.643709 2.952456 4.410958 9 C 2.921573 2.471658 2.427314 4.009718 1.410940 10 H 3.448026 2.157935 3.858154 4.319245 1.088224 11 H 3.652711 4.009717 2.312292 4.606489 3.447846 12 C 3.475706 4.684090 2.649456 3.637786 5.164461 13 H 4.010478 3.439925 3.436997 5.097416 2.155074 14 H 3.173730 4.357348 2.815846 3.134442 5.041394 15 H 3.850943 4.841701 2.815742 4.258002 5.041234 16 H 4.365880 5.655219 3.541543 4.381753 6.179303 6 7 8 9 10 6 C 0.000000 7 H 4.010478 0.000000 8 F 2.664008 4.826980 0.000000 9 C 1.419085 3.439925 3.929772 0.000000 10 H 3.448026 2.454895 5.499000 2.157936 0.000000 11 H 1.089720 5.097416 2.952443 2.166141 4.319246 12 C 3.475631 5.516629 1.505852 4.684038 6.213892 13 H 2.172838 4.306296 4.826972 1.090595 2.454896 14 H 3.851001 5.036855 2.085293 4.841806 6.042546 15 H 3.173539 5.756174 2.085292 4.357153 6.042380 16 H 4.365756 6.461273 2.066787 5.655131 7.244029 11 12 13 14 15 11 H 0.000000 12 C 3.637663 0.000000 13 H 2.479263 5.516553 0.000000 14 H 4.258005 1.086567 5.756258 0.000000 15 H 3.134234 1.086567 5.036639 1.803222 0.000000 16 H 4.381540 1.086572 6.461138 1.818659 1.818661 16 16 H 0.000000 Stoichiometry C6H8BF Framework group C1[X(C6H8BF)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.294202 -1.319328 -0.200877 2 6 1.679755 -1.235812 0.094201 3 5 -0.359583 -0.000029 -0.359440 4 1 -0.161274 -2.303269 -0.309921 5 6 2.344857 0.000032 0.239399 6 6 0.294150 1.319300 -0.200906 7 1 2.257079 -2.153118 0.215215 8 9 -1.985904 -0.000055 -0.597892 9 6 1.679707 1.235846 0.094171 10 1 3.408863 0.000055 0.467702 11 1 -0.161365 2.303221 -0.309976 12 6 -2.801808 0.000033 0.667767 13 1 2.256994 2.153178 0.215163 14 1 -2.520382 -0.901593 1.204886 15 1 -2.520228 0.901628 1.204858 16 1 -3.833814 0.000113 0.327765 ---------------------------------------------------------- Rotational constants (GHZ): 4.2527680 1.3484111 1.1078741 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,F-19,C-12,H-1,H-1,C-12,H-1,H-1,H-1,H- 1 Standard basis: 4-21G (6D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions 152 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9896186969 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -26.39534 -11.38405 -11.21510 -11.21506 -11.18980 Alpha occ. eigenvalues -- -11.17790 -11.17786 -7.58744 -1.67182 -1.07126 Alpha occ. eigenvalues -- -1.03253 -0.96534 -0.89568 -0.79615 -0.78102 Alpha occ. eigenvalues -- -0.74699 -0.73274 -0.68592 -0.63964 -0.62784 Alpha occ. eigenvalues -- -0.62204 -0.54908 -0.53571 -0.52904 -0.46579 Alpha occ. eigenvalues -- -0.43996 -0.42869 -0.29866 -0.25391 Alpha virt. eigenvalues -- 0.17269 0.17358 0.20018 0.24846 0.27177 Alpha virt. eigenvalues -- 0.28235 0.28442 0.34668 0.35180 0.37873 Alpha virt. eigenvalues -- 0.39276 0.39817 0.40345 0.45242 0.49718 Alpha virt. eigenvalues -- 0.54736 0.56814 0.66684 0.69230 0.73029 Alpha virt. eigenvalues -- 0.80726 0.87609 0.87945 0.92297 0.96864 Alpha virt. eigenvalues -- 0.99709 1.00766 1.02412 1.06051 1.08440 Alpha virt. eigenvalues -- 1.09164 1.09532 1.13560 1.15157 1.22614 Alpha virt. eigenvalues -- 1.24485 1.26974 1.27698 1.29974 1.33598 Alpha virt. eigenvalues -- 1.35005 1.36030 1.38994 1.42516 1.45776 Alpha virt. eigenvalues -- 1.56297 1.69328 1.73442 1.75341 1.79857 Alpha virt. eigenvalues -- 1.90911 1.94561 2.15451 2.15761 2.34870 Alpha virt. eigenvalues -- 2.54923 2.58824 2.70950 3.99470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581315 0.457390 0.429211 0.389419 -0.082947 -0.037786 2 C 0.457390 5.138415 -0.095166 -0.032880 0.461921 -0.006797 3 B 0.429211 -0.095166 3.395445 -0.024341 -0.023717 0.429209 4 H 0.389419 -0.032880 -0.024341 0.488237 0.002622 0.001279 5 C -0.082947 0.461921 -0.023717 0.002622 5.265571 -0.082947 6 C -0.037786 -0.006797 0.429209 0.001279 -0.082947 5.581321 7 H -0.035830 0.397774 0.003495 -0.002942 -0.038611 -0.000119 8 F -0.020271 0.000291 0.163025 -0.000407 -0.000009 -0.020272 9 C -0.006797 -0.092261 -0.095165 -0.000065 0.461922 0.457389 10 H 0.002112 -0.034606 0.000178 -0.000042 0.400800 0.002112 11 H 0.001279 -0.000065 -0.024342 -0.000014 0.002623 0.389419 12 C -0.000215 -0.000007 -0.059684 0.000042 0.000007 -0.000216 13 H -0.000119 0.002179 0.003495 0.000001 -0.038611 -0.035830 14 H 0.004216 -0.000024 -0.005217 0.000322 0.000000 -0.000470 15 H -0.000470 -0.000009 -0.005219 0.000003 0.000000 0.004218 16 H 0.000010 0.000000 0.003392 -0.000003 0.000000 0.000010 7 8 9 10 11 12 1 C -0.035830 -0.020271 -0.006797 0.002112 0.001279 -0.000215 2 C 0.397774 0.000291 -0.092261 -0.034606 -0.000065 -0.000007 3 B 0.003495 0.163025 -0.095165 0.000178 -0.024342 -0.059684 4 H -0.002942 -0.000407 -0.000065 -0.000042 -0.000014 0.000042 5 C -0.038611 -0.000009 0.461922 0.400800 0.002623 0.000007 6 C -0.000119 -0.020272 0.457389 0.002112 0.389419 -0.000216 7 H 0.464836 -0.000001 0.002179 -0.001101 0.000001 0.000000 8 F -0.000001 9.112246 0.000291 0.000000 -0.000408 0.151779 9 C 0.002179 0.000291 5.138413 -0.034606 -0.032880 -0.000007 10 H -0.001101 0.000000 -0.034606 0.463458 -0.000042 0.000000 11 H 0.000001 -0.000408 -0.032880 -0.000042 0.488240 0.000042 12 C 0.000000 0.151779 -0.000007 0.000000 0.000042 5.139962 13 H -0.000046 -0.000001 0.397773 -0.001101 -0.002942 0.000000 14 H 0.000000 -0.018849 -0.000009 0.000000 0.000003 0.346863 15 H 0.000000 -0.018850 -0.000024 0.000000 0.000322 0.346862 16 H 0.000000 -0.015012 0.000000 0.000000 -0.000003 0.352030 13 14 15 16 1 C -0.000119 0.004216 -0.000470 0.000010 2 C 0.002179 -0.000024 -0.000009 0.000000 3 B 0.003495 -0.005217 -0.005219 0.003392 4 H 0.000001 0.000322 0.000003 -0.000003 5 C -0.038611 0.000000 0.000000 0.000000 6 C -0.035830 -0.000470 0.004218 0.000010 7 H -0.000046 0.000000 0.000000 0.000000 8 F -0.000001 -0.018849 -0.018850 -0.015012 9 C 0.397773 -0.000009 -0.000024 0.000000 10 H -0.001101 0.000000 0.000000 0.000000 11 H -0.002942 0.000003 0.000322 -0.000003 12 C 0.000000 0.346863 0.346862 0.352030 13 H 0.464836 0.000000 0.000000 0.000000 14 H 0.000000 0.447506 -0.025984 -0.021973 15 H 0.000000 -0.025984 0.447504 -0.021972 16 H 0.000000 -0.021973 -0.021972 0.444287 Total atomic charges: 1 1 C -0.680517 2 C -0.196155 3 B 0.905403 4 H 0.178771 5 C -0.328623 6 C -0.680521 7 H 0.210365 8 F -0.333551 9 C -0.196154 10 H 0.202837 11 H 0.178769 12 C -0.277458 13 H 0.210364 14 H 0.273617 15 H 0.273619 16 H 0.259235 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.501746 2 C 0.014210 3 B 0.905403 4 H 0.000000 5 C -0.125787 6 C -0.501752 7 H 0.000000 8 F -0.333551 9 C 0.014210 10 H 0.000000 11 H 0.000000 12 C 0.529013 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): = 1067.9108 Charge= 0.0000 electrons Dipole moment (Debye): X= -6.1166 Y= 0.0001 Z= 2.2907 Tot= 6.5314 Quadrupole moment (Debye-Ang): XX= -31.5520 YY= -46.1292 ZZ= -51.7408 XY= -0.0003 XZ= -4.3304 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -71.6344 YYY= -0.0003 ZZZ= 0.4056 XYY= -6.2098 XXY= 0.0009 XXZ= 17.7274 XZZ= -17.8025 YZZ= -0.0001 YYZ= 0.9023 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -762.2712 YYYY= -325.0258 ZZZZ= -101.0520 XXXY= -0.0034 XXXZ= -20.5669 YYYX= 0.0012 YYYZ= -0.0001 ZZZX= -0.9664 ZZZY= 0.0004 XXYY= -202.7790 XXZZ= -177.3663 YYZZ= -80.8040 XXYZ= -0.0005 YYXZ= 2.5568 ZZXY= 0.0003 N-N= 3.259896186969D+02 E-N=-1.484607462140D+03 KE= 3.544857001538D+02 1|1|GINC-UNK|FOpt|RMP2-FC|4-21G|C6H8B1F1|PCUSER|17-Dec-1995|0||# HF/4- 21G FOPT MP2||BC5H5 -- CH3F||0,1|C,-1.3302001925,-0.2647870577,0.16729 48029|C,-1.3378230853,-0.2296807809,1.5859250736|B,0.0296679445,-0.286 8838584,-0.4187059876|H,-2.2819146808,-0.297639593,-0.3624695264|C,-0. 1483141891,-0.197488554,2.3440706957|C,1.3028938099,-0.2386596441,0.33 60776057|H,-2.2910645951,-0.2263911823,2.1157530942|F,0.1340893748,-0. 2210757938,-2.0577745031|C,1.1286514508,-0.2052091367,1.7440277606|H,- 0.2181813442,-0.1694896371,3.429688488|H,2.3149147568,-0.2520318622,-0 .0678098248|C,0.15675245,1.1733602688,-2.625774661|H,2.0062004955,-0.1 837556529,2.3912103068|H,-0.771731362,1.6403523335,-2.3088145336|H,1.0 27697519,1.658164107,-2.1932847073|H,0.2271736522,1.0296823503,-3.7005 004949||Version=486-Windows-G94RevB.2|HF=-355.1836126|MP2=-355.8853321 |RMSD=2.924e-009|RMSF=1.859e-005|Dipole=0.1258125,1.2000393,-2.1473851 |PG=C01 [X(C6H8B1F1)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 20 hours 34 minutes 18.0 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94