Entering Link 1 = L1.EXE PID= 4006. 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 18-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 -- CH4 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 B 1 R3 2 A3 H 2 R4 1 A4 3 D4 0 C 3 R5 1 A5 2 D5 0 C 3 R6 1 A6 5 D6 0 H 5 R7 3 A7 1 D7 0 C 1 R8 2 A8 3 D8 0 H 3 R9 1 A9 5 D9 0 H 8 R10 1 A10 2 D10 0 H 4 R11 2 A11 1 D11 0 C 3 R12 1 A12 5 D12 0 H 5 R13 3 A13 7 D13 0 H 7 R14 5 A14 3 D14 0 H 9 R15 3 A15 1 D15 0 H 10 R16 8 A16 1 D16 0 Variables: R2 1.40604 R3 1.43842 R4 2.16176 R5 2.57816 R6 1.43761 R7 2.12698 R8 2.92659 R9 3.64974 R10 2.16232 R11 5.0655 R12 3.82734 R13 6.76726 R14 5.61942 R15 7.88307 R16 5.15942 A3 105.95491 A4 25.0187 A5 69.205 A6 138.44254 A7 87.95728 A8 56.55229 A9 69.19351 A10 91.29616 A11 31.04509 A12 108.40702 A13 10.21898 A14 71.12764 A15 6.49457 A16 117.65705 D4 -179.98966 D5 0.01775 D6 0.0395 D7 -0.01481 D8 0.03604 D9 -0.0041 D10 -179.98433 D11 0.06341 D12 -179.3051 D13 -39.13718 D14 0.71336 D15 -153.5023 D16 -11.54739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.406 estimate D2E/DX2 ! ! R2 R(3,1) 1.4384 estimate D2E/DX2 ! ! R3 R(4,1) 1.0684 estimate D2E/DX2 ! ! R4 R(5,2) 1.3955 estimate D2E/DX2 ! ! R5 R(6,3) 1.4376 estimate D2E/DX2 ! ! R6 R(7,2) 1.0761 estimate D2E/DX2 ! ! R7 R(8,5) 1.3941 estimate D2E/DX2 ! ! R8 R(8,6) 1.4074 estimate D2E/DX2 ! ! R9 R(9,5) 1.0716 estimate D2E/DX2 ! ! R10 R(10,6) 1.0683 estimate D2E/DX2 ! ! R11 R(11,8) 1.0746 estimate D2E/DX2 ! ! R12 R(13,12) 1.0825 estimate D2E/DX2 ! ! R13 R(14,3) 2.7498 estimate D2E/DX2 ! ! R14 R(14,12) 1.0837 estimate D2E/DX2 ! ! R15 R(15,12) 1.0825 estimate D2E/DX2 ! ! R16 R(16,12) 1.0824 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9549 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1632 estimate D2E/DX2 ! ! A3 A(3,1,4) 132.8819 estimate D2E/DX2 ! ! A4 A(1,2,5) 123.3669 estimate D2E/DX2 ! ! A5 A(1,3,6) 138.4425 estimate D2E/DX2 ! ! A6 A(1,2,7) 118.4486 estimate D2E/DX2 ! ! A7 A(5,2,7) 118.1845 estimate D2E/DX2 ! ! A8 A(2,5,8) 122.9261 estimate D2E/DX2 ! ! A9 A(3,6,8) 105.8856 estimate D2E/DX2 ! ! A10 A(5,8,6) 123.4239 estimate D2E/DX2 ! ! A11 A(2,5,9) 118.4877 estimate D2E/DX2 ! ! A12 A(8,5,9) 118.5862 estimate D2E/DX2 ! ! A13 A(3,6,10) 133.0118 estimate D2E/DX2 ! ! A14 A(8,6,10) 121.1026 estimate D2E/DX2 ! ! A15 A(5,8,11) 118.2669 estimate D2E/DX2 ! ! A16 A(6,8,11) 118.3092 estimate D2E/DX2 ! ! A17 A(1,3,14) 108.2957 estimate D2E/DX2 ! ! A18 A(6,3,14) 113.2485 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.2785 estimate D2E/DX2 ! ! A20 A(3,14,12) 172.7741 estimate D2E/DX2 ! ! A21 A(13,12,15) 109.6685 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.2854 estimate D2E/DX2 ! ! A23 A(13,12,16) 109.7403 estimate D2E/DX2 ! ! A24 A(14,12,16) 109.1406 estimate D2E/DX2 ! ! A25 A(15,12,16) 109.711 estimate D2E/DX2 ! ! D1 D(5,2,1,3) -0.0367 estimate D2E/DX2 ! ! D2 D(5,2,1,4) 179.9529 estimate D2E/DX2 ! ! D3 D(7,2,1,3) 179.9965 estimate D2E/DX2 ! ! D4 D(7,2,1,4) -0.0139 estimate D2E/DX2 ! ! D5 D(6,3,1,2) 0.0573 estimate D2E/DX2 ! ! D6 D(6,3,1,4) -179.9307 estimate D2E/DX2 ! ! D7 D(14,3,1,2) 178.5654 estimate D2E/DX2 ! ! D8 D(14,3,1,4) -1.4225 estimate D2E/DX2 ! ! D9 D(8,5,2,1) 0.0014 estimate D2E/DX2 ! ! D10 D(8,5,2,7) 179.9683 estimate D2E/DX2 ! ! D11 D(9,5,2,1) 179.9924 estimate D2E/DX2 ! ! D12 D(9,5,2,7) -0.0255 estimate D2E/DX2 ! ! D13 D(8,6,3,1) -0.029 estimate D2E/DX2 ! ! D14 D(8,6,3,14) -178.4874 estimate D2E/DX2 ! ! D15 D(10,6,3,1) 179.9363 estimate D2E/DX2 ! ! D16 D(10,6,3,14) 1.4779 estimate D2E/DX2 ! ! D17 D(6,8,5,2) 0.0343 estimate D2E/DX2 ! ! D18 D(6,8,5,9) 179.9719 estimate D2E/DX2 ! ! D19 D(11,8,5,2) 179.9869 estimate D2E/DX2 ! ! D20 D(11,8,5,9) 0.0069 estimate D2E/DX2 ! ! D21 D(5,8,6,3) -0.0218 estimate D2E/DX2 ! ! D22 D(5,8,6,10) 179.9922 estimate D2E/DX2 ! ! D23 D(11,8,6,3) 179.9994 estimate D2E/DX2 ! ! D24 D(11,8,6,10) 0.029 estimate D2E/DX2 ! ! D25 D(12,14,3,1) 93.465 estimate D2E/DX2 ! ! D26 D(12,14,3,6) -87.612 estimate D2E/DX2 ! ! D27 D(3,14,12,13) -51.215 estimate D2E/DX2 ! ! D28 D(3,14,12,15) 68.7955 estimate D2E/DX2 ! ! D29 D(3,14,12,16) -171.2255 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 1.406042 3 5 1.383008 0.000000 -0.395393 4 1 -0.914239 -0.000165 -0.552880 5 6 1.165476 -0.000747 2.173568 6 6 2.679462 -0.000953 0.225834 7 1 -0.946173 0.000059 1.918674 8 6 2.441914 -0.001536 1.613065 9 1 1.074331 -0.000813 3.241274 10 1 3.674238 -0.001720 -0.163728 11 1 3.288402 -0.002297 2.275036 12 6 1.546836 0.045168 -4.218963 13 1 0.799769 0.759310 -4.540919 14 1 1.495543 -0.065362 -3.142121 15 1 2.531911 0.398683 -4.495565 16 1 1.359542 -0.914380 -4.683556 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406042 0.000000 3 B 1.438418 2.271097 0.000000 4 H 1.068415 2.161761 2.302639 0.000000 5 C 2.466320 1.395504 2.578155 3.429101 0.000000 6 C 2.688962 2.927867 1.437608 3.677102 2.466946 7 H 2.139287 1.076120 3.283289 2.471760 2.126977 8 C 2.926590 2.450675 2.270505 3.994382 1.394080 9 H 3.414680 2.126561 3.649744 4.283692 1.071589 10 H 3.677885 3.995524 2.302913 4.604950 3.428825 11 H 3.998672 3.401285 3.280506 5.065501 2.125350 12 C 4.493817 5.833989 3.827344 4.415780 6.404061 13 H 4.672915 6.048350 4.254657 4.406709 6.767257 14 H 3.480495 4.788184 2.749809 3.537721 5.326318 15 H 5.174904 6.434166 4.276720 5.251647 6.819386 16 H 4.961868 6.306160 4.384629 4.802952 6.920443 6 7 8 9 10 6 C 0.000000 7 H 4.001366 0.000000 8 C 1.407423 3.401843 0.000000 9 H 3.416039 2.414893 2.126346 0.000000 10 H 1.068335 5.067997 2.162318 4.284105 0.000000 11 H 2.137765 4.249543 1.074591 2.415725 2.469097 12 C 4.587067 6.624780 5.900500 7.475327 4.579625 13 H 5.180075 6.734324 6.414597 7.824046 5.291648 14 H 3.570565 5.619421 4.848865 6.397602 3.690744 15 H 4.740579 7.307423 6.122388 7.883071 4.497782 16 H 5.165137 7.052797 6.453855 7.982410 5.159419 11 12 13 14 15 11 H 0.000000 12 C 6.723639 0.000000 13 H 7.295929 1.082480 0.000000 14 H 5.706479 1.083714 1.766584 0.000000 15 H 6.824522 1.082522 1.769866 1.766694 0.000000 16 H 7.278350 1.082431 1.770573 1.765035 1.770289 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.165923 -1.318870 0.007760 2 6 -1.570101 -1.247255 -0.002687 3 5 0.299391 0.042203 0.010704 4 1 0.339656 -2.260083 0.012028 5 6 -2.277251 -0.044198 -0.007637 6 6 -0.254984 1.368616 0.007048 7 1 -2.130246 -2.166089 -0.006558 8 6 -1.652481 1.202035 -0.002677 9 1 -3.348184 -0.080842 -0.015504 10 1 0.184725 2.342260 0.010714 11 1 -2.270463 2.081141 -0.006830 12 6 4.126572 0.011051 -0.006053 13 1 4.415348 -0.751711 -0.717787 14 1 3.047724 0.014714 0.096472 15 1 4.455606 0.980627 -0.357499 16 1 4.573888 -0.199305 0.956919 ---------------------------------------------------------- Rotational constants (GHZ): 4.9381307 1.1945623 0.9677161 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.2704550813 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.472D-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) = -256.541810974 A.U. after 15 cycles Convg = 0.4179D-08 -V/T = 1.9996 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14561769 words. Actual scratch disk usage= 13238146 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3015248223D-01 E2= -0.6860372283D-01 alpha-beta T2 = 0.1816050028D+00 E2= -0.4404740467D+00 beta-beta T2 = 0.3015248223D-01 E2= -0.6860372283D-01 ANorm= 0.1114410143D+01 E2 = -0.5776814923D+00 EUMP2 = -0.25711949246657D+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= 3.86D-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 -0.003572752 0.000047706 -0.016603525 2 6 -0.005418327 -0.000067287 0.011794218 3 5 0.000596758 -0.000026837 -0.009570623 4 1 -0.009063490 0.000032418 -0.005106719 5 6 -0.001282492 0.000007519 0.006009818 6 6 0.006324261 0.000004223 -0.015049298 7 1 -0.009148942 0.000007497 0.003475960 8 6 0.003463876 0.000008312 0.010971969 9 1 -0.000836594 -0.000001015 0.010820789 10 1 0.009783468 0.000016735 -0.003543784 11 1 0.009230977 -0.000012926 0.005757176 12 6 0.000024506 0.000009278 0.000283204 13 1 -0.004784050 0.004576533 -0.002134315 14 1 -0.000432762 -0.000729925 0.007814538 15 1 0.006318312 0.002273991 -0.001838470 16 1 -0.001202750 -0.006146221 -0.003080940 ------------------------------------------------------------------- Cartesian Forces: Max 0.016603525 RMS 0.006023152 Internal Forces: Max 0.024818938 RMS 0.006476868 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.24951 -11.24933 -11.21803 -11.21676 -11.21670 Alpha occ. eigenvalues -- -11.21666 -7.62191 -1.12508 -1.01775 -0.96151 Alpha occ. eigenvalues -- -0.93472 -0.80794 -0.73766 -0.68343 -0.61055 Alpha occ. eigenvalues -- -0.57680 -0.57628 -0.55823 -0.55651 -0.55649 Alpha occ. eigenvalues -- -0.50944 -0.48649 -0.47832 -0.33979 -0.29520 Alpha virt. eigenvalues -- 0.08753 0.14256 0.17846 0.25911 0.29940 Alpha virt. eigenvalues -- 0.32260 0.33986 0.34223 0.34404 0.36283 Alpha virt. eigenvalues -- 0.36561 0.38026 0.38833 0.42470 0.43041 Alpha virt. eigenvalues -- 0.50763 0.54323 0.62997 0.67578 0.68325 Alpha virt. eigenvalues -- 0.77997 0.86079 0.91404 0.91982 0.93014 Alpha virt. eigenvalues -- 0.96402 1.01045 1.01473 1.02376 1.05523 Alpha virt. eigenvalues -- 1.07951 1.08243 1.10652 1.11854 1.18862 Alpha virt. eigenvalues -- 1.23859 1.30589 1.31309 1.32195 1.33063 Alpha virt. eigenvalues -- 1.34015 1.34959 1.35003 1.40191 1.44495 Alpha virt. eigenvalues -- 1.50632 1.51041 1.69020 1.71766 1.71858 Alpha virt. eigenvalues -- 1.77982 1.94852 2.05053 2.16461 2.18674 Alpha virt. eigenvalues -- 2.61079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.514306 0.444101 0.471640 0.392321 -0.082383 0.006377 2 C 0.444101 5.183325 -0.123239 -0.023680 0.459352 -0.011000 3 B 0.471640 -0.123239 3.399550 -0.018047 -0.035534 0.469901 4 H 0.392321 -0.023680 -0.018047 0.412856 0.002317 0.000985 5 C -0.082383 0.459352 -0.035534 0.002317 5.290641 -0.082036 6 C 0.006377 -0.011000 0.469901 0.000985 -0.082036 5.518986 7 H -0.034319 0.397670 0.004242 -0.003179 -0.035515 -0.000099 8 C -0.010966 -0.097907 -0.124505 -0.000076 0.460064 0.444432 9 H 0.002293 -0.032676 0.000301 -0.000035 0.403817 0.002290 10 H 0.000994 -0.000077 -0.017677 -0.000008 0.002315 0.392449 11 H -0.000101 0.002277 0.004281 0.000001 -0.035527 -0.034390 12 C -0.000160 0.000002 0.003907 -0.000003 0.000000 -0.000100 13 H -0.000004 0.000000 -0.000007 0.000001 0.000000 0.000002 14 H -0.000297 -0.000003 0.005175 0.000085 0.000000 -0.000415 15 H 0.000003 0.000000 -0.000009 0.000000 0.000000 -0.000004 16 H 0.000001 0.000000 -0.000074 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.034319 -0.010966 0.002293 0.000994 -0.000101 -0.000160 2 C 0.397670 -0.097907 -0.032676 -0.000077 0.002277 0.000002 3 B 0.004242 -0.124505 0.000301 -0.017677 0.004281 0.003907 4 H -0.003179 -0.000076 -0.000035 -0.000008 0.000001 -0.000003 5 C -0.035515 0.460064 0.403817 0.002315 -0.035527 0.000000 6 C -0.000099 0.444432 0.002290 0.392449 -0.034390 -0.000100 7 H 0.428395 0.002274 -0.001403 0.000001 -0.000054 0.000000 8 C 0.002274 5.183219 -0.032633 -0.023764 0.397833 0.000002 9 H -0.001403 -0.032633 0.432211 -0.000035 -0.001416 0.000000 10 H 0.000001 -0.023764 -0.000035 0.413096 -0.003192 -0.000003 11 H -0.000054 0.397833 -0.001416 -0.003192 0.428071 0.000000 12 C 0.000000 0.000002 0.000000 -0.000003 0.000000 5.325949 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.371916 14 H 0.000000 -0.000004 0.000000 0.000052 0.000000 0.353614 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.371673 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.371581 13 14 15 16 1 C -0.000004 -0.000297 0.000003 0.000001 2 C 0.000000 -0.000003 0.000000 0.000000 3 B -0.000007 0.005175 -0.000009 -0.000074 4 H 0.000001 0.000085 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 -0.000415 -0.000004 0.000001 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000052 0.000001 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.371916 0.353614 0.371673 0.371581 13 H 0.499315 -0.027291 -0.024786 -0.024704 14 H -0.027291 0.531080 -0.027128 -0.026805 15 H -0.024786 -0.027128 0.499883 -0.024747 16 H -0.024704 -0.026805 -0.024747 0.498064 Total atomic charges: 1 1 C -0.703806 2 C -0.198148 3 B 0.960094 4 H 0.236462 5 C -0.347510 6 C -0.707380 7 H 0.241987 8 C -0.197968 9 H 0.227285 10 H 0.235849 11 H 0.242216 12 C -0.798377 13 H 0.205559 14 H 0.191937 15 H 0.205116 16 H 0.206684 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.467344 2 C 0.043840 3 B 0.960094 4 H 0.000000 5 C -0.120225 6 C -0.471531 7 H 0.000000 8 C 0.044248 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.010918 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): = 1232.2017 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.0129 Y= 0.0195 Z= -0.0011 Tot= 1.0131 Quadrupole moment (Debye-Ang): XX= -38.4215 YY= -39.5819 ZZ= -49.3581 XY= 0.0041 XZ= 0.0624 YZ= 0.0002 Octapole moment (Debye-Ang**2): XXX= -0.5886 YYY= 0.1328 ZZZ= 0.3031 XYY= -3.9300 XXY= 0.0571 XXZ= 0.0107 XZZ= 6.4564 YZZ= -0.4100 YYZ= -0.5500 XYZ= -0.0398 Hexadecapole moment (Debye-Ang**3): XXXX= -1256.6330 YYYY= -299.0660 ZZZZ= -61.4459 XXXY= -0.6444 XXXZ= 2.3564 YYYX= 1.4456 YYYZ= -0.0371 ZZZX= 1.8601 ZZZY= 0.0587 XXYY= -256.8491 XXZZ= -237.2997 YYZZ= -74.7907 XXYZ= -0.3383 YYXZ= -2.3430 ZZXY= -1.6220 N-N= 2.382704550813D+02 E-N=-1.072654720347D+03 KE= 2.566323778579D+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 0.00318 0.01525 0.01912 0.02048 Eigenvalues --- 0.02054 0.02073 0.02074 0.02095 0.02104 Eigenvalues --- 0.02134 0.02158 0.10007 0.10021 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21998 0.22000 Eigenvalues --- 0.22000 0.25000 0.35549 0.35691 0.35696 Eigenvalues --- 0.35702 0.36467 0.36656 0.37030 0.37211 Eigenvalues --- 0.37431 0.37441 0.39318 0.42035 0.44447 Eigenvalues --- 0.44856 0.462551000.000001000.000001000.00000 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=-6.94594388D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02312966 RMS(Int)= 0.00003028 Iteration 2 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000906 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 2.65703 0.02482 0.00000 0.05485 0.05486 2.71189 R2 2.71822 0.01324 0.00000 0.03155 0.03154 2.74975 R3 2.01901 0.01040 0.00000 0.02727 0.02727 2.04628 R4 2.63712 0.01721 0.00000 0.03750 0.03751 2.67463 R5 2.71668 0.01349 0.00000 0.03207 0.03206 2.74874 R6 2.03357 0.00970 0.00000 0.02610 0.02610 2.05967 R7 2.63443 0.01798 0.00000 0.03892 0.03894 2.67337 R8 2.65964 0.02430 0.00000 0.05395 0.05396 2.71360 R9 2.02501 0.01085 0.00000 0.02877 0.02877 2.05378 R10 2.01886 0.01040 0.00000 0.02728 0.02728 2.04614 R11 2.03068 0.01082 0.00000 0.02896 0.02896 2.05965 R12 2.04559 0.00696 0.00000 0.01911 0.01911 2.06470 R13 5.19639 -0.00105 0.00000 -0.04710 -0.04710 5.14928 R14 2.04792 0.00682 0.00000 0.01881 0.01881 2.06673 R15 2.04567 0.00696 0.00000 0.01913 0.01913 2.06480 R16 2.04550 0.00698 0.00000 0.01917 0.01917 2.06467 A1 1.84926 0.00059 0.00000 0.00062 0.00060 1.84986 A2 2.11470 -0.00062 0.00000 -0.00225 -0.00224 2.11246 A3 2.31923 0.00003 0.00000 0.00163 0.00164 2.32086 A4 2.15316 -0.00051 0.00000 -0.00039 -0.00037 2.15279 A5 2.41628 0.00134 0.00000 0.00251 0.00248 2.41876 A6 2.06732 -0.00107 0.00000 -0.00774 -0.00775 2.05957 A7 2.06271 0.00158 0.00000 0.00812 0.00812 2.07082 A8 2.14546 -0.00151 0.00000 -0.00297 -0.00294 2.14253 A9 1.84805 0.00067 0.00000 0.00091 0.00089 1.84894 A10 2.15415 -0.00057 0.00000 -0.00069 -0.00067 2.15348 A11 2.06800 0.00084 0.00000 0.00201 0.00199 2.06999 A12 2.06972 0.00067 0.00000 0.00096 0.00094 2.07066 A13 2.32149 -0.00006 0.00000 0.00116 0.00117 2.32267 A14 2.11364 -0.00060 0.00000 -0.00207 -0.00206 2.11158 A15 2.06415 0.00146 0.00000 0.00735 0.00734 2.07149 A16 2.06488 -0.00088 0.00000 -0.00666 -0.00667 2.05822 A17 1.89012 -0.00072 0.00000 -0.00153 -0.00152 1.88860 A18 1.97656 -0.00063 0.00000 -0.00099 -0.00097 1.97559 A19 1.90727 0.00006 0.00000 0.00037 0.00037 1.90764 A20 3.01548 -0.00010 0.00000 -0.00038 -0.00038 3.01510 A21 1.91408 -0.00007 0.00000 -0.00044 -0.00044 1.91364 A22 1.90739 0.00006 0.00000 0.00033 0.00033 1.90772 A23 1.91533 -0.00009 0.00000 -0.00051 -0.00051 1.91482 A24 1.90486 0.00011 0.00000 0.00069 0.00069 1.90555 A25 1.91482 -0.00008 0.00000 -0.00043 -0.00043 1.91439 D1 -0.00064 0.00003 0.00000 0.00093 0.00093 0.00029 D2 3.14077 0.00001 0.00000 0.00050 0.00050 3.14127 D3 3.14153 0.00001 0.00000 0.00027 0.00027 3.14180 D4 -0.00024 -0.00001 0.00000 -0.00017 -0.00017 -0.00041 D5 0.00100 -0.00003 0.00000 -0.00115 -0.00115 -0.00015 D6 -3.14038 -0.00002 0.00000 -0.00064 -0.00063 -3.14102 D7 3.11655 -0.00004 0.00000 -0.00140 -0.00140 3.11515 D8 -0.02483 -0.00003 0.00000 -0.00089 -0.00089 -0.02572 D9 0.00002 -0.00001 0.00000 -0.00037 -0.00037 -0.00034 D10 3.14104 0.00001 0.00000 0.00029 0.00030 3.14133 D11 3.14146 -0.00001 0.00000 -0.00045 -0.00018 3.14128 D12 -0.00045 0.00001 0.00000 0.00021 0.00022 -0.00023 D13 -0.00051 0.00001 0.00000 0.00052 0.00052 0.00001 D14 -3.11519 0.00002 0.00000 0.00078 0.00078 -3.11441 D15 3.14048 0.00002 0.00000 0.00058 0.00058 3.14106 D16 0.02579 0.00002 0.00000 0.00084 0.00085 0.02664 D17 0.00060 -0.00001 0.00000 -0.00043 -0.00043 0.00017 D18 3.14110 -0.00001 0.00000 -0.00035 0.00064 3.14174 D19 3.14136 0.00000 0.00000 0.00002 0.00048 3.14184 D20 0.00012 0.00000 0.00000 0.00010 0.00010 0.00022 D21 -0.00038 0.00001 0.00000 0.00037 0.00037 -0.00001 D22 3.14146 0.00001 0.00000 0.00031 0.00059 3.14204 D23 3.14158 0.00000 0.00000 -0.00008 -0.00008 3.14150 D24 0.00051 0.00000 0.00000 -0.00014 -0.00013 0.00037 D25 1.63127 -0.00001 0.00000 0.00056 0.00056 1.63183 D26 -1.52912 0.00002 0.00000 0.00043 0.00043 -1.52869 D27 -0.89387 0.00000 0.00000 0.00001 0.00001 -0.89386 D28 1.20071 -0.00001 0.00000 -0.00010 -0.00010 1.20061 D29 -2.98845 0.00000 0.00000 -0.00001 -0.00001 -2.98846 Item Value Threshold Converged? Maximum Force 0.024819 0.000450 NO RMS Force 0.006477 0.000300 NO Maximum Displacement 0.075790 0.001800 NO RMS Displacement 0.023125 0.001200 NO Predicted change in Energy=-3.408371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.340639 -0.007932 0.081618 2 6 -1.343360 -0.008939 1.516686 3 5 0.058931 -0.008239 -0.316552 4 1 -2.267419 -0.007722 -0.478414 5 6 -0.162493 -0.009638 2.296933 6 6 1.371429 -0.009088 0.310444 7 1 -2.306638 -0.009093 2.026634 8 6 1.132009 -0.009810 1.726320 9 1 -0.254426 -0.010088 3.379850 10 1 2.379639 -0.009669 -0.084398 11 1 1.996411 -0.010600 2.390196 12 6 0.221461 0.036436 -4.125134 13 1 -0.532084 0.757584 -4.450521 14 1 0.169834 -0.074800 -3.038363 15 1 1.215785 0.392673 -4.404941 16 1 0.031823 -0.931799 -4.594479 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435071 0.000000 3 B 1.455106 2.308068 0.000000 4 H 1.082847 2.198706 2.331974 0.000000 5 C 2.509113 1.415355 2.622848 3.483283 0.000000 6 C 2.721704 2.970706 1.454571 3.723374 2.509791 7 H 2.171691 1.089932 3.329630 2.505355 2.161115 8 C 2.969686 2.484230 2.307558 4.051786 1.414686 9 H 3.472491 2.158045 3.709660 4.351821 1.086812 10 H 3.723980 4.052677 2.332291 4.663733 3.483270 11 H 4.057763 3.452114 3.328711 5.138986 2.160918 12 C 4.487637 5.854985 3.812310 4.415319 6.433699 13 H 4.666912 6.070691 4.245644 4.401673 6.800983 14 H 3.467028 4.800267 2.724883 3.535258 5.346033 15 H 5.179286 6.463449 4.267783 5.264090 6.853949 16 H 4.960148 6.331599 4.376570 4.804418 6.955552 6 7 8 9 10 6 C 0.000000 7 H 4.058754 0.000000 8 C 1.435976 3.451737 0.000000 9 H 3.473421 2.458204 2.157861 0.000000 10 H 1.082769 5.139810 2.198927 4.351932 0.000000 11 H 2.171629 4.318381 1.089918 2.458797 2.504093 12 C 4.582450 6.651135 5.922056 7.520200 4.581201 13 H 5.184394 6.759466 6.442940 7.872809 5.303757 14 H 3.558463 5.638389 4.861297 6.432545 3.689632 15 H 4.735028 7.343979 6.145028 7.932635 4.492607 16 H 5.167612 7.082297 6.481742 8.032522 5.167533 11 12 13 14 15 11 H 0.000000 12 C 6.752938 0.000000 13 H 7.333403 1.092595 0.000000 14 H 5.727980 1.093668 1.783184 0.000000 15 H 6.851707 1.092647 1.786137 1.783278 0.000000 16 H 7.313952 1.092578 1.786822 1.781851 1.786595 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.149735 -1.334708 0.007245 2 6 -1.583049 -1.264371 -0.002348 3 5 0.319154 0.042778 0.010612 4 1 0.362377 -2.288796 0.011094 5 6 -2.302153 -0.045315 -0.007312 6 6 -0.240203 1.385492 0.006941 7 1 -2.141361 -2.200440 -0.006042 8 6 -1.666398 1.218461 -0.002815 9 1 -3.388320 -0.082001 -0.014868 10 1 0.205438 2.372295 0.010523 11 1 -2.285396 2.115538 -0.006855 12 6 4.131297 0.011203 -0.005917 13 1 4.423216 -0.758140 -0.724707 14 1 3.042516 0.014999 0.097284 15 1 4.463982 0.989890 -0.359995 16 1 4.583221 -0.201800 0.965742 ---------------------------------------------------------- Rotational constants (GHZ): 4.8118412 1.1847271 0.9564700 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.3311872635 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.931D-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) = -256.537957975 A.U. after 12 cycles Convg = 0.6006D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14513340 words. Actual scratch disk usage= 13190883 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3100238294D-01 E2= -0.6928543397D-01 alpha-beta T2 = 0.1875267487D+00 E2= -0.4462597440D+00 beta-beta T2 = 0.3100238294D-01 E2= -0.6928543397D-01 ANorm= 0.1117824456D+01 E2 = -0.5848306119D+00 EUMP2 = -0.25712278858708D+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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884814 -0.000005780 -0.002672031 2 6 0.000964518 -0.000020522 0.002671130 3 5 -0.000316822 -0.000001316 0.002526301 4 1 0.000048298 0.000028425 0.000714318 5 6 -0.000012973 0.000009509 -0.002957504 6 6 -0.000410118 0.000011085 -0.002351445 7 1 0.000125698 0.000001721 -0.000696841 8 6 -0.001047175 -0.000034134 0.002062481 9 1 0.000062270 0.000000990 -0.000334373 10 1 -0.000178487 0.000028692 0.000641097 11 1 -0.000042946 0.000001065 -0.000650524 12 6 0.000044914 0.000049802 -0.000097388 13 1 0.000115562 -0.000110134 0.000079529 14 1 -0.000114865 -0.000056299 0.000886623 15 1 -0.000152454 -0.000053916 0.000070876 16 1 0.000029765 0.000150810 0.000107750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957504 RMS 0.000970191 Internal Forces: Max 0.001754816 RMS 0.000544006 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= 9.67D-01 RLast= 1.37D-01 DXMaxT set to 4.10D-01 Eigenvalues --- 0.00230 0.00318 0.01510 0.01914 0.02048 Eigenvalues --- 0.02054 0.02073 0.02074 0.02095 0.02104 Eigenvalues --- 0.02134 0.02158 0.10003 0.10014 0.15887 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21911 0.22000 Eigenvalues --- 0.22002 0.25000 0.35557 0.35693 0.35699 Eigenvalues --- 0.35734 0.36504 0.36703 0.37026 0.37328 Eigenvalues --- 0.37436 0.37983 0.39343 0.42079 0.43938 Eigenvalues --- 0.46249 0.477731000.000001000.000001000.00000 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=-1.23809366D-04. Quartic linear search produced a step of -0.03125. Iteration 1 RMS(Cart)= 0.01669756 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000398 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 2.71189 0.00019 -0.00171 0.00289 0.00118 2.71307 R2 2.74975 -0.00154 -0.00099 -0.00228 -0.00327 2.74648 R3 2.04628 -0.00041 -0.00085 0.00017 -0.00069 2.04560 R4 2.67463 -0.00175 -0.00117 -0.00200 -0.00317 2.67146 R5 2.74874 -0.00141 -0.00100 -0.00195 -0.00295 2.74579 R6 2.05967 -0.00044 -0.00082 0.00001 -0.00080 2.05887 R7 2.67337 -0.00150 -0.00122 -0.00138 -0.00260 2.67077 R8 2.71360 -0.00007 -0.00169 0.00227 0.00058 2.71419 R9 2.05378 -0.00034 -0.00090 0.00041 -0.00049 2.05329 R10 2.04614 -0.00040 -0.00085 0.00019 -0.00066 2.04548 R11 2.05965 -0.00043 -0.00091 0.00017 -0.00074 2.05891 R12 2.06470 -0.00018 -0.00060 0.00038 -0.00022 2.06449 R13 5.14928 -0.00105 0.00147 -0.06680 -0.06532 5.08396 R14 2.06673 -0.00015 -0.00059 0.00043 -0.00016 2.06657 R15 2.06480 -0.00017 -0.00060 0.00039 -0.00021 2.06459 R16 2.06467 -0.00019 -0.00060 0.00036 -0.00024 2.06443 A1 1.84986 -0.00075 -0.00002 -0.00319 -0.00321 1.84665 A2 2.11246 -0.00022 0.00007 -0.00212 -0.00205 2.11041 A3 2.32086 0.00098 -0.00005 0.00531 0.00526 2.32612 A4 2.15279 -0.00043 0.00001 -0.00197 -0.00196 2.15082 A5 2.41876 0.00139 -0.00008 0.00633 0.00625 2.42502 A6 2.05957 -0.00036 0.00024 -0.00283 -0.00258 2.05699 A7 2.07082 0.00079 -0.00025 0.00480 0.00455 2.07537 A8 2.14253 0.00095 0.00009 0.00393 0.00402 2.14655 A9 1.84894 -0.00071 -0.00003 -0.00302 -0.00305 1.84589 A10 2.15348 -0.00044 0.00002 -0.00207 -0.00205 2.15143 A11 2.06999 -0.00044 -0.00006 -0.00173 -0.00180 2.06820 A12 2.07066 -0.00051 -0.00003 -0.00220 -0.00223 2.06843 A13 2.32267 0.00090 -0.00004 0.00487 0.00484 2.32750 A14 2.11158 -0.00019 0.00006 -0.00185 -0.00179 2.10979 A15 2.07149 0.00073 -0.00023 0.00439 0.00416 2.07565 A16 2.05822 -0.00028 0.00021 -0.00232 -0.00211 2.05611 A17 1.88860 -0.00074 0.00005 -0.00344 -0.00339 1.88521 A18 1.97559 -0.00065 0.00003 -0.00290 -0.00287 1.97272 A19 1.90764 -0.00003 -0.00001 -0.00016 -0.00017 1.90747 A20 3.01510 -0.00011 0.00001 -0.00044 -0.00043 3.01467 A21 1.91364 0.00003 0.00001 0.00013 0.00014 1.91378 A22 1.90772 -0.00003 -0.00001 -0.00015 -0.00017 1.90755 A23 1.91482 0.00003 0.00002 0.00018 0.00020 1.91501 A24 1.90555 -0.00003 -0.00002 -0.00017 -0.00019 1.90537 A25 1.91439 0.00003 0.00001 0.00017 0.00018 1.91457 D1 0.00029 0.00000 -0.00003 0.00013 0.00010 0.00039 D2 3.14127 0.00000 -0.00002 0.00010 0.00009 3.14135 D3 3.14180 0.00000 -0.00001 0.00006 0.00005 3.14185 D4 -0.00041 0.00000 0.00001 0.00003 0.00004 -0.00037 D5 -0.00015 -0.00001 0.00004 -0.00067 -0.00064 -0.00079 D6 -3.14102 -0.00001 0.00002 -0.00064 -0.00062 -3.14164 D7 3.11515 -0.00003 0.00004 -0.00127 -0.00123 3.11393 D8 -0.02572 -0.00003 0.00003 -0.00124 -0.00121 -0.02693 D9 -0.00034 0.00000 0.00001 0.00006 0.00007 -0.00027 D10 3.14133 0.00000 -0.00001 0.00013 0.00012 3.14145 D11 3.14128 0.00000 0.00001 0.00000 0.00002 3.14130 D12 -0.00023 0.00000 -0.00001 0.00007 0.00007 -0.00016 D13 0.00001 0.00002 -0.00002 0.00083 0.00081 0.00082 D14 -3.11441 0.00003 -0.00002 0.00144 0.00141 -3.11300 D15 3.14106 0.00001 -0.00002 0.00059 0.00058 3.14164 D16 0.02664 0.00003 -0.00003 0.00121 0.00118 0.02782 D17 0.00017 0.00000 0.00001 0.00014 0.00015 0.00032 D18 3.14174 0.00000 -0.00002 0.00019 0.00020 3.14193 D19 3.14184 0.00000 -0.00001 -0.00013 -0.00013 3.14171 D20 0.00022 0.00000 0.00000 -0.00007 -0.00008 0.00014 D21 -0.00001 -0.00001 -0.00001 -0.00044 -0.00045 -0.00046 D22 3.14204 -0.00001 -0.00002 -0.00025 -0.00026 3.14179 D23 3.14150 0.00000 0.00000 -0.00018 -0.00017 3.14133 D24 0.00037 0.00000 0.00000 0.00002 0.00002 0.00039 D25 1.63183 -0.00001 -0.00002 0.00202 0.00200 1.63383 D26 -1.52869 0.00002 -0.00001 0.00175 0.00174 -1.52695 D27 -0.89386 0.00000 0.00000 -0.00008 -0.00008 -0.89394 D28 1.20061 0.00000 0.00000 -0.00012 -0.00011 1.20050 D29 -2.98846 0.00000 0.00000 -0.00010 -0.00010 -2.98856 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.051988 0.001800 NO RMS Displacement 0.016697 0.001200 NO Predicted change in Energy=-6.512080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.339911 -0.007448 0.069023 2 6 -1.342632 -0.009179 1.504715 3 5 0.059265 -0.007505 -0.324185 4 1 -2.267525 -0.007005 -0.488922 5 6 -0.161635 -0.010105 2.281716 6 6 1.372257 -0.008003 0.298144 7 1 -2.306849 -0.009671 2.011975 8 6 1.132778 -0.009734 1.714322 9 1 -0.253362 -0.011126 3.364391 10 1 2.380848 -0.007957 -0.094765 11 1 1.998264 -0.010614 2.376140 12 6 0.219980 0.035853 -4.098152 13 1 -0.532411 0.758101 -4.423391 14 1 0.168289 -0.075078 -3.011440 15 1 1.214787 0.390425 -4.377925 16 1 0.028752 -0.932144 -4.567049 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435695 0.000000 3 B 1.453377 2.304385 0.000000 4 H 1.082484 2.197731 2.332615 0.000000 5 C 2.506861 1.413678 2.615248 3.480118 0.000000 6 C 2.721828 2.970931 1.453011 3.723907 2.507467 7 H 2.170262 1.089508 3.325077 2.501207 2.162106 8 C 2.970051 2.484268 2.303898 4.051710 1.413308 9 H 3.469878 2.155205 3.701802 4.347975 1.086554 10 H 3.724362 4.052486 2.332892 4.665055 3.480214 11 H 4.057858 3.452676 3.324377 5.138633 2.161962 12 C 4.449774 5.816864 3.777637 4.383613 6.391437 13 H 4.628164 6.032215 4.211855 4.367615 6.759148 14 H 3.430523 4.762654 2.690314 3.507267 5.303826 15 H 5.143941 6.426937 4.233957 5.235341 6.812179 16 H 4.921530 6.292763 4.342555 4.770733 6.913175 6 7 8 9 10 6 C 0.000000 7 H 4.058699 0.000000 8 C 1.436285 3.452481 0.000000 9 H 3.470521 2.458829 2.155020 0.000000 10 H 1.082421 5.139344 2.197836 4.347969 0.000000 11 H 2.170245 4.320488 1.089528 2.458955 2.500350 12 C 4.545006 6.612155 5.883888 7.477688 4.549547 13 H 5.148550 6.719527 6.405775 7.830653 5.273606 14 H 3.522411 5.600471 4.823623 6.390078 3.661546 15 H 4.695653 7.307039 6.105926 7.890511 4.456890 16 H 5.131193 7.041984 6.444016 7.989718 5.136906 11 12 13 14 15 11 H 0.000000 12 C 6.714232 0.000000 13 H 7.295811 1.092481 0.000000 14 H 5.690253 1.093582 1.782911 0.000000 15 H 6.811172 1.092536 1.786043 1.783012 0.000000 16 H 7.275718 1.092452 1.786748 1.781559 1.786515 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.141332 -1.334699 0.006654 2 6 -1.575282 -1.264478 -0.002202 3 5 0.322439 0.042694 0.009994 4 1 0.368754 -2.289461 0.010071 5 6 -2.291267 -0.045531 -0.006681 6 6 -0.232368 1.385606 0.006264 7 1 -2.130862 -2.201679 -0.005714 8 6 -1.658859 1.218384 -0.002513 9 1 -3.377182 -0.082136 -0.013667 10 1 0.211262 2.372935 0.009391 11 1 -2.275841 2.116376 -0.006275 12 6 4.099915 0.011465 -0.005493 13 1 4.391830 -0.756550 -0.725529 14 1 3.011191 0.015061 0.097409 15 1 4.432474 0.990738 -0.357720 16 1 4.551337 -0.203241 0.965883 ---------------------------------------------------------- Rotational constants (GHZ): 4.8109687 1.2002982 0.9665553 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.7636301635 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.918D-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) = -256.538162706 A.U. after 11 cycles Convg = 0.8128D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14613933 words. Actual scratch disk usage= 13289217 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3098954126D-01 E2= -0.6929130420D-01 alpha-beta T2 = 0.1873864274D+00 E2= -0.4461534571D+00 beta-beta T2 = 0.3098954126D-01 E2= -0.6929130420D-01 ANorm= 0.1117750200D+01 E2 = -0.5847360655D+00 EUMP2 = -0.25712289877185D+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= 7.54D-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 0.000216612 -0.000010986 -0.001710078 2 6 0.000474796 -0.000025229 0.001132016 3 5 -0.000093327 0.000026296 0.000418652 4 1 0.000061061 0.000027129 0.000350398 5 6 -0.000088876 0.000005477 -0.000466393 6 6 0.000070342 -0.000013041 -0.001451805 7 1 0.000153157 0.000001197 -0.000178418 8 6 -0.000457524 -0.000015731 0.000825145 9 1 0.000017612 0.000000214 -0.000047513 10 1 -0.000126522 0.000025730 0.000296927 11 1 -0.000152935 0.000000368 -0.000185339 12 6 0.000050569 0.000060279 -0.000099072 13 1 0.000061944 -0.000058329 0.000053883 14 1 -0.000121809 -0.000070424 0.000943610 15 1 -0.000081193 -0.000028474 0.000046935 16 1 0.000016092 0.000075525 0.000071052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710078 RMS 0.000437726 Internal Forces: Max 0.001017729 RMS 0.000243249 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= 1.69D+00 RLast= 6.74D-02 DXMaxT set to 4.10D-01 Eigenvalues --- 0.00230 0.00318 0.00426 0.01916 0.02048 Eigenvalues --- 0.02054 0.02074 0.02075 0.02095 0.02103 Eigenvalues --- 0.02134 0.02158 0.10005 0.10016 0.15737 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16595 0.21279 0.22000 Eigenvalues --- 0.24913 0.25362 0.35556 0.35693 0.35699 Eigenvalues --- 0.35728 0.36484 0.36674 0.36929 0.37308 Eigenvalues --- 0.37436 0.37493 0.39351 0.42067 0.42987 Eigenvalues --- 0.46250 0.515591000.000001000.000001000.00000 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=-1.47968464D-04. Quartic linear search produced a step of 1.87205. Iteration 1 RMS(Cart)= 0.06121490 RMS(Int)= 0.00005904 Iteration 2 RMS(Cart)= 0.00007848 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000780 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 2.71307 0.00063 0.00221 0.00497 0.00718 2.72025 R2 2.74648 -0.00060 -0.00612 -0.00088 -0.00699 2.73949 R3 2.04560 -0.00023 -0.00128 -0.00041 -0.00170 2.04390 R4 2.67146 -0.00058 -0.00593 0.00003 -0.00591 2.66555 R5 2.74579 -0.00053 -0.00552 -0.00059 -0.00610 2.73969 R6 2.05887 -0.00022 -0.00150 -0.00030 -0.00180 2.05707 R7 2.67077 -0.00045 -0.00487 0.00044 -0.00444 2.66632 R8 2.71419 0.00048 0.00109 0.00439 0.00548 2.71967 R9 2.05329 -0.00005 -0.00091 0.00090 -0.00001 2.05328 R10 2.04548 -0.00023 -0.00123 -0.00038 -0.00161 2.04387 R11 2.05891 -0.00023 -0.00138 -0.00037 -0.00175 2.05716 R12 2.06449 -0.00010 -0.00040 -0.00002 -0.00043 2.06406 R13 5.08396 -0.00102 -0.12229 -0.13618 -0.25848 4.82548 R14 2.06657 -0.00007 -0.00030 0.00019 -0.00012 2.06645 R15 2.06459 -0.00010 -0.00039 -0.00001 -0.00040 2.06419 R16 2.06443 -0.00010 -0.00045 -0.00003 -0.00047 2.06396 A1 1.84665 -0.00034 -0.00601 -0.00191 -0.00791 1.83874 A2 2.11041 -0.00011 -0.00383 -0.00126 -0.00510 2.10531 A3 2.32612 0.00044 0.00984 0.00317 0.01300 2.33913 A4 2.15082 0.00005 -0.00368 0.00225 -0.00144 2.14938 A5 2.42502 0.00054 0.01171 0.00225 0.01398 2.43900 A6 2.05699 -0.00011 -0.00484 -0.00020 -0.00503 2.05196 A7 2.07537 0.00006 0.00852 -0.00205 0.00647 2.08184 A8 2.14655 0.00001 0.00753 -0.00303 0.00449 2.15104 A9 1.84589 -0.00030 -0.00571 -0.00163 -0.00733 1.83857 A10 2.15143 0.00004 -0.00384 0.00206 -0.00179 2.14964 A11 2.06820 0.00001 -0.00336 0.00161 -0.00174 2.06646 A12 2.06843 -0.00002 -0.00417 0.00141 -0.00275 2.06569 A13 2.32750 0.00039 0.00905 0.00258 0.01162 2.33913 A14 2.10979 -0.00009 -0.00334 -0.00095 -0.00430 2.10549 A15 2.07565 0.00004 0.00779 -0.00225 0.00555 2.08119 A16 2.05611 -0.00008 -0.00395 0.00019 -0.00376 2.05235 A17 1.88521 -0.00030 -0.00635 -0.00158 -0.00794 1.87727 A18 1.97272 -0.00023 -0.00537 -0.00072 -0.00610 1.96661 A19 1.90747 -0.00003 -0.00032 -0.00033 -0.00066 1.90681 A20 3.01467 -0.00011 -0.00081 -0.00098 -0.00178 3.01288 A21 1.91378 0.00002 0.00027 0.00029 0.00056 1.91434 A22 1.90755 -0.00002 -0.00031 -0.00028 -0.00059 1.90697 A23 1.91501 0.00003 0.00037 0.00042 0.00078 1.91580 A24 1.90537 -0.00003 -0.00035 -0.00046 -0.00081 1.90456 A25 1.91457 0.00003 0.00034 0.00035 0.00069 1.91527 D1 0.00039 0.00000 0.00018 0.00057 0.00074 0.00113 D2 3.14135 0.00000 0.00017 0.00046 0.00061 3.14197 D3 3.14185 0.00000 0.00009 0.00014 0.00022 3.14207 D4 -0.00037 0.00000 0.00007 0.00002 0.00009 -0.00028 D5 -0.00079 -0.00001 -0.00120 -0.00067 -0.00187 -0.00265 D6 -3.14164 -0.00001 -0.00117 -0.00053 -0.00170 -3.14334 D7 3.11393 -0.00003 -0.00230 -0.00318 -0.00548 3.10844 D8 -0.02693 -0.00003 -0.00227 -0.00305 -0.00532 -0.03225 D9 -0.00027 0.00000 0.00013 -0.00027 -0.00015 -0.00043 D10 3.14145 0.00000 0.00022 0.00017 0.00038 3.14183 D11 3.14130 0.00000 0.00003 -0.00030 -0.00027 3.14102 D12 -0.00016 0.00000 0.00012 0.00013 0.00026 0.00009 D13 0.00082 0.00001 0.00151 0.00030 0.00181 0.00264 D14 -3.11300 0.00003 0.00264 0.00290 0.00555 -3.10744 D15 3.14164 0.00001 0.00109 0.00049 0.00157 3.14322 D16 0.02782 0.00003 0.00221 0.00309 0.00531 0.03313 D17 0.00032 0.00000 0.00027 -0.00019 0.00009 0.00040 D18 3.14193 0.00000 0.00037 -0.00016 0.00021 3.14214 D19 3.14171 0.00000 -0.00025 -0.00004 -0.00028 3.14143 D20 0.00014 0.00000 -0.00015 -0.00001 -0.00016 -0.00002 D21 -0.00046 0.00000 -0.00084 0.00019 -0.00063 -0.00109 D22 3.14179 0.00000 -0.00048 0.00003 -0.00044 3.14135 D23 3.14133 0.00000 -0.00032 0.00005 -0.00027 3.14106 D24 0.00039 0.00000 0.00004 -0.00011 -0.00008 0.00032 D25 1.63383 0.00001 0.00375 0.00490 0.00862 1.64245 D26 -1.52695 0.00000 0.00326 0.00317 0.00645 -1.52050 D27 -0.89394 0.00000 -0.00015 -0.00027 -0.00042 -0.89437 D28 1.20050 0.00000 -0.00021 -0.00028 -0.00049 1.20000 D29 -2.98856 0.00000 -0.00019 -0.00030 -0.00049 -2.98905 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.191777 0.001800 NO RMS Displacement 0.061212 0.001200 NO Predicted change in Energy=-1.494309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.337710 -0.005384 0.025167 2 6 -1.339383 -0.010439 1.464651 3 5 0.060682 -0.004173 -0.357013 4 1 -2.267789 -0.004058 -0.526901 5 6 -0.159318 -0.011930 2.237368 6 6 1.374950 -0.003961 0.255008 7 1 -2.304927 -0.012573 1.967319 8 6 1.134247 -0.009117 1.673912 9 1 -0.250574 -0.015281 3.320072 10 1 2.384629 -0.001718 -0.132724 11 1 2.001131 -0.010340 2.332367 12 6 0.214333 0.033651 -3.994290 13 1 -0.533452 0.760487 -4.319174 14 1 0.162332 -0.075915 -2.907516 15 1 1.211306 0.381392 -4.274093 16 1 0.016553 -0.933660 -4.461299 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439494 0.000000 3 B 1.449677 2.297538 0.000000 4 H 1.081586 2.197330 2.334660 0.000000 5 C 2.506488 1.410548 2.603704 3.476621 0.000000 6 C 2.722381 2.971680 1.449783 3.725712 2.506750 7 H 2.169681 1.088557 3.316429 2.494512 2.162536 8 C 2.971354 2.482466 2.297221 4.051846 1.410958 9 H 3.469635 2.151306 3.690252 4.343787 1.086548 10 H 3.725688 4.052153 2.334746 4.669087 3.476939 11 H 4.058456 3.451372 3.316346 5.138009 2.162538 12 C 4.308874 5.675915 3.640717 4.264403 6.243016 13 H 4.484048 5.890372 4.078776 4.239550 6.612476 14 H 3.294804 4.623341 2.553535 3.402643 5.155325 15 H 5.013054 6.292275 4.100745 5.127779 6.665766 16 H 4.777457 6.148803 4.208450 4.643475 6.764070 6 7 8 9 10 6 C 0.000000 7 H 4.058766 0.000000 8 C 1.439185 3.451669 0.000000 9 H 3.469449 2.459739 2.151188 0.000000 10 H 1.081569 5.138311 2.197144 4.343533 0.000000 11 H 2.169692 4.321505 1.088602 2.458813 2.494759 12 C 4.405108 6.472217 5.742524 7.329285 4.429799 13 H 5.014929 6.576910 6.268220 7.683743 5.159700 14 H 3.387798 5.464010 4.683862 6.241556 3.555780 15 H 4.548410 7.174562 5.961308 7.743758 4.321388 16 H 4.995311 6.896724 6.304350 7.839930 5.021240 11 12 13 14 15 11 H 0.000000 12 C 6.574281 0.000000 13 H 7.159698 1.092256 0.000000 14 H 5.553544 1.093520 1.782263 0.000000 15 H 6.665028 1.092323 1.786036 1.782416 0.000000 16 H 7.137574 1.092202 1.786851 1.780792 1.786573 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.109125 -1.334813 0.004154 2 6 -1.546853 -1.263733 -0.001346 3 5 0.343233 0.042477 0.007222 4 1 0.395231 -2.291604 0.005895 5 6 -2.258938 -0.046124 -0.004274 6 6 -0.201572 1.385998 0.003909 7 1 -2.097675 -2.202639 -0.003916 8 6 -1.630826 1.217312 -0.001592 9 1 -3.344866 -0.082544 -0.008958 10 1 0.236695 2.374790 0.005575 11 1 -2.244623 2.116366 -0.004281 12 6 3.983806 0.012125 -0.003772 13 1 4.275838 -0.750628 -0.728995 14 1 2.895015 0.015042 0.097768 15 1 4.316191 0.993919 -0.348400 16 1 4.433077 -0.209667 0.966727 ---------------------------------------------------------- Rotational constants (GHZ): 4.8116713 1.2586356 1.0040527 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.1361473858 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.921D-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) = -256.538127681 A.U. after 12 cycles Convg = 0.6011D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14673549 words. Actual scratch disk usage= 13347324 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3102099862D-01 E2= -0.6937390150D-01 alpha-beta T2 = 0.1873645746D+00 E2= -0.4462336242D+00 beta-beta T2 = 0.3102099862D-01 E2= -0.6937390150D-01 ANorm= 0.1117768568D+01 E2 = -0.5849814272D+00 EUMP2 = -0.25712310910840D+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= 9.19D-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 -0.000870685 -0.000054570 0.002385501 2 6 -0.000963250 0.000008063 -0.002705823 3 5 0.000411176 0.000109412 -0.004025715 4 1 0.000045722 0.000019269 -0.000442279 5 6 -0.000031133 -0.000016054 0.003006321 6 6 0.000416225 -0.000054497 0.002270927 7 1 -0.000051903 -0.000003276 0.000654325 8 6 0.001158453 0.000005636 -0.002210664 9 1 -0.000040609 -0.000001454 0.000087893 10 1 0.000032022 0.000021178 -0.000426563 11 1 -0.000052123 -0.000001390 0.000589532 12 6 0.000077257 0.000098843 -0.000206489 13 1 -0.000049909 0.000047083 0.000024583 14 1 -0.000133333 -0.000118725 0.000953522 15 1 0.000066031 0.000021024 0.000021459 16 1 -0.000013942 -0.000080543 0.000023470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025715 RMS 0.001059475 Internal Forces: Max 0.001600046 RMS 0.000490151 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= 1.41D+00 RLast= 2.61D-01 DXMaxT set to 5.79D-01 Eigenvalues --- 0.00216 0.00236 0.00318 0.01923 0.02049 Eigenvalues --- 0.02055 0.02074 0.02075 0.02096 0.02104 Eigenvalues --- 0.02134 0.02158 0.10012 0.10024 0.15926 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.17120 0.21999 0.22145 Eigenvalues --- 0.24975 0.29739 0.35566 0.35693 0.35700 Eigenvalues --- 0.35883 0.36517 0.36797 0.37104 0.37436 Eigenvalues --- 0.37879 0.38232 0.39371 0.42067 0.45224 Eigenvalues --- 0.46262 0.541191000.000001000.000001000.00000 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=-1.14459255D-04. Quartic linear search produced a step of 0.38174. Iteration 1 RMS(Cart)= 0.04913479 RMS(Int)= 0.00004146 Iteration 2 RMS(Cart)= 0.00006411 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000385 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 2.72025 -0.00038 0.00274 0.00124 0.00398 2.72423 R2 2.73949 0.00140 -0.00267 0.00216 -0.00051 2.73898 R3 2.04390 0.00019 -0.00065 0.00077 0.00012 2.04402 R4 2.66555 0.00160 -0.00226 0.00235 0.00009 2.66564 R5 2.73969 0.00130 -0.00233 0.00214 -0.00018 2.73951 R6 2.05707 0.00035 -0.00069 0.00120 0.00052 2.05759 R7 2.66632 0.00139 -0.00170 0.00232 0.00062 2.66694 R8 2.71967 -0.00023 0.00209 0.00110 0.00319 2.72286 R9 2.05328 0.00009 0.00000 0.00057 0.00056 2.05384 R10 2.04387 0.00018 -0.00061 0.00078 0.00017 2.04404 R11 2.05716 0.00032 -0.00067 0.00123 0.00057 2.05772 R12 2.06406 0.00006 -0.00016 0.00055 0.00038 2.06445 R13 4.82548 -0.00082 -0.09867 -0.12003 -0.21870 4.60678 R14 2.06645 0.00015 -0.00004 0.00091 0.00086 2.06731 R15 2.06419 0.00006 -0.00015 0.00056 0.00041 2.06460 R16 2.06396 0.00006 -0.00018 0.00055 0.00036 2.06433 A1 1.83874 0.00067 -0.00302 0.00080 -0.00221 1.83653 A2 2.10531 0.00008 -0.00195 -0.00065 -0.00260 2.10271 A3 2.33913 -0.00075 0.00496 -0.00015 0.00481 2.34394 A4 2.14938 0.00043 -0.00055 0.00034 -0.00021 2.14917 A5 2.43900 -0.00130 0.00534 -0.00151 0.00383 2.44283 A6 2.05196 0.00036 -0.00192 0.00051 -0.00141 2.05055 A7 2.08184 -0.00079 0.00247 -0.00085 0.00162 2.08347 A8 2.15104 -0.00090 0.00171 -0.00084 0.00087 2.15191 A9 1.83857 0.00067 -0.00280 0.00093 -0.00186 1.83671 A10 2.14964 0.00042 -0.00068 0.00027 -0.00042 2.14922 A11 2.06646 0.00042 -0.00066 0.00037 -0.00029 2.06617 A12 2.06569 0.00048 -0.00105 0.00047 -0.00058 2.06511 A13 2.33913 -0.00073 0.00444 -0.00039 0.00404 2.34317 A14 2.10549 0.00006 -0.00164 -0.00054 -0.00218 2.10331 A15 2.08119 -0.00073 0.00212 -0.00079 0.00133 2.08252 A16 2.05235 0.00030 -0.00143 0.00052 -0.00091 2.05144 A17 1.87727 0.00067 -0.00303 0.00063 -0.00241 1.87486 A18 1.96661 0.00063 -0.00233 0.00082 -0.00152 1.96509 A19 1.90681 -0.00004 -0.00025 -0.00048 -0.00073 1.90608 A20 3.01288 -0.00013 -0.00068 -0.00105 -0.00173 3.01115 A21 1.91434 0.00004 0.00021 0.00046 0.00068 1.91502 A22 1.90697 -0.00004 -0.00022 -0.00042 -0.00065 1.90632 A23 1.91580 0.00005 0.00030 0.00059 0.00089 1.91668 A24 1.90456 -0.00007 -0.00031 -0.00068 -0.00098 1.90357 A25 1.91527 0.00005 0.00026 0.00051 0.00078 1.91604 D1 0.00113 0.00000 0.00028 -0.00022 0.00005 0.00118 D2 3.14197 0.00000 0.00023 -0.00008 0.00015 3.14212 D3 3.14207 0.00000 0.00008 -0.00007 0.00001 3.14208 D4 -0.00028 0.00000 0.00004 0.00007 0.00011 -0.00017 D5 -0.00265 0.00001 -0.00071 0.00013 -0.00058 -0.00323 D6 -3.14334 0.00001 -0.00065 -0.00004 -0.00069 -3.14403 D7 3.10844 -0.00003 -0.00209 -0.00299 -0.00508 3.10336 D8 -0.03225 -0.00003 -0.00203 -0.00316 -0.00519 -0.03744 D9 -0.00043 0.00000 -0.00006 0.00016 0.00010 -0.00033 D10 3.14183 0.00000 0.00014 0.00000 0.00014 3.14197 D11 3.14102 0.00000 -0.00010 0.00013 0.00003 3.14105 D12 0.00009 0.00000 0.00010 -0.00003 0.00007 0.00016 D13 0.00264 -0.00001 0.00069 0.00006 0.00075 0.00339 D14 -3.10744 0.00003 0.00212 0.00329 0.00541 -3.10204 D15 3.14322 -0.00001 0.00060 0.00003 0.00063 3.14384 D16 0.03313 0.00003 0.00203 0.00325 0.00529 0.03842 D17 0.00040 0.00000 0.00003 0.00008 0.00012 0.00052 D18 3.14214 0.00000 0.00008 0.00011 0.00019 3.14233 D19 3.14143 0.00000 -0.00011 -0.00007 -0.00017 3.14125 D20 -0.00002 0.00000 -0.00006 -0.00004 -0.00010 -0.00013 D21 -0.00109 0.00000 -0.00024 -0.00017 -0.00040 -0.00150 D22 3.14135 0.00000 -0.00017 -0.00014 -0.00031 3.14104 D23 3.14106 0.00000 -0.00010 -0.00002 -0.00012 3.14094 D24 0.00032 0.00000 -0.00003 0.00001 -0.00002 0.00029 D25 1.64245 0.00004 0.00329 0.00544 0.00872 1.65117 D26 -1.52050 -0.00003 0.00246 0.00321 0.00569 -1.51481 D27 -0.89437 0.00000 -0.00016 -0.00042 -0.00058 -0.89495 D28 1.20000 0.00000 -0.00019 -0.00041 -0.00059 1.19941 D29 -2.98905 0.00000 -0.00019 -0.00044 -0.00063 -2.98968 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.154349 0.001800 NO RMS Displacement 0.049133 0.001200 NO Predicted change in Energy=-7.087775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.337667 -0.004052 0.003493 2 6 -1.338775 -0.011869 1.445072 3 5 0.061158 -0.001162 -0.376067 4 1 -2.269450 -0.002241 -0.545820 5 6 -0.158205 -0.013956 2.217098 6 6 1.376566 -0.000667 0.233270 7 1 -2.305073 -0.015638 1.946874 8 6 1.135807 -0.008990 1.653862 9 1 -0.249143 -0.019470 3.300119 10 1 2.387110 0.003422 -0.152439 11 1 2.003632 -0.010666 2.311572 12 6 0.209454 0.031419 -3.898155 13 1 -0.534296 0.762732 -4.222940 14 1 0.156930 -0.076812 -2.810813 15 1 1.208875 0.372869 -4.177816 16 1 0.005581 -0.935744 -4.363298 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441600 0.000000 3 B 1.449408 2.297057 0.000000 4 H 1.081651 2.197703 2.336782 0.000000 5 C 2.508241 1.410594 2.602458 3.477242 0.000000 6 C 2.723944 2.973494 1.449686 3.728326 2.508241 7 H 2.170884 1.088830 3.315918 2.492985 2.163808 8 C 2.973519 2.483377 2.296855 4.053939 1.411285 9 H 3.471723 2.151408 3.689304 4.344328 1.086846 10 H 3.728046 4.053948 2.336682 4.673149 3.477590 11 H 4.060979 3.452899 3.316128 5.140427 2.163903 12 C 4.197344 5.563178 3.525359 4.169441 6.126463 13 H 4.369908 5.776984 3.966930 4.137288 6.497598 14 H 3.187387 4.511531 2.437804 3.320101 5.038170 15 H 4.910223 6.185096 3.988791 5.042900 6.550837 16 H 4.662749 6.033075 4.095674 4.540961 6.646663 6 7 8 9 10 6 C 0.000000 7 H 4.060927 0.000000 8 C 1.440874 3.453340 0.000000 9 H 3.471145 2.461328 2.151362 0.000000 10 H 1.081659 5.140433 2.197416 4.344020 0.000000 11 H 2.170865 4.324115 1.088901 2.460142 2.493713 12 C 4.293233 6.363130 5.628912 7.213047 4.332823 13 H 4.908358 6.465920 6.158052 7.568987 5.067558 14 H 3.280206 5.357312 4.571228 6.124678 3.470893 15 H 4.430048 7.071817 5.844624 7.628844 4.210509 16 H 4.886963 6.782624 6.192132 7.722202 4.927986 11 12 13 14 15 11 H 0.000000 12 C 6.463866 0.000000 13 H 7.052593 1.092459 0.000000 14 H 5.445505 1.093976 1.782338 0.000000 15 H 6.549115 1.092539 1.786805 1.782554 0.000000 16 H 7.028647 1.092394 1.787732 1.780696 1.787397 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.084382 -1.335777 0.002031 2 6 -1.524198 -1.264132 -0.000700 3 5 0.365294 0.042109 0.004402 4 1 0.417210 -2.294095 0.002584 5 6 -2.235660 -0.046103 -0.002165 6 6 -0.176866 1.386596 0.001785 7 1 -2.074137 -2.203874 -0.002318 8 6 -1.607821 1.217836 -0.000712 9 1 -3.321901 -0.082268 -0.004735 10 1 0.259366 2.376388 0.002313 11 1 -2.220895 2.117750 -0.002306 12 6 3.890523 0.012486 -0.002148 13 1 4.182762 -0.745681 -0.732385 14 1 2.801146 0.014760 0.098032 15 1 4.222779 0.996996 -0.339768 16 1 4.337620 -0.215963 0.968028 ---------------------------------------------------------- Rotational constants (GHZ): 4.8066209 1.3076689 1.0347805 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.1161888776 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.944D-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) = -256.537672540 A.U. after 11 cycles Convg = 0.8187D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14744352 words. Actual scratch disk usage= 13416419 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3109281159D-01 E2= -0.6947789862D-01 alpha-beta T2 = 0.1876500897D+00 E2= -0.4465988254D+00 beta-beta T2 = 0.3109281159D-01 E2= -0.6947789862D-01 ANorm= 0.1117960515D+01 E2 = -0.5855546226D+00 EUMP2 = -0.25712322716221D+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= 4.54D-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 -0.000784126 -0.000069030 0.004413383 2 6 -0.001094053 0.000009565 -0.003888106 3 5 0.000523825 0.000161811 -0.005064208 4 1 0.000300904 0.000018068 -0.000654958 5 6 0.000065670 -0.000026485 0.003257635 6 6 0.000016194 -0.000088258 0.003970814 7 1 0.000215652 -0.000003775 0.000730123 8 6 0.001317439 0.000033108 -0.003137462 9 1 -0.000037730 -0.000000331 -0.000093453 10 1 -0.000177988 0.000018115 -0.000644361 11 1 -0.000325109 -0.000003137 0.000582314 12 6 0.000104752 0.000136154 -0.000348967 13 1 0.000042129 -0.000047234 0.000092229 14 1 -0.000117370 -0.000148871 0.000589123 15 1 -0.000060172 -0.000024864 0.000083250 16 1 0.000009982 0.000035163 0.000112645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064208 RMS 0.001464193 Internal Forces: Max 0.002049736 RMS 0.000613856 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 2 3 4 5 Trust test= 1.67D+00 RLast= 2.19D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00152 0.00232 0.00318 0.01926 0.02049 Eigenvalues --- 0.02055 0.02075 0.02075 0.02096 0.02104 Eigenvalues --- 0.02134 0.02158 0.10020 0.10033 0.15969 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16110 0.17243 0.22000 0.22721 Eigenvalues --- 0.24972 0.31461 0.35565 0.35693 0.35700 Eigenvalues --- 0.35903 0.36512 0.36783 0.37114 0.37436 Eigenvalues --- 0.37791 0.38609 0.39381 0.42072 0.46228 Eigenvalues --- 0.46650 0.574471000.000001000.000001000.00000 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=-8.14113403D-05. Quartic linear search produced a step of 0.64434. Iteration 1 RMS(Cart)= 0.04368046 RMS(Int)= 0.00005575 Iteration 2 RMS(Cart)= 0.00006917 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000144 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 2.72423 -0.00146 0.00256 -0.00237 0.00020 2.72443 R2 2.73898 0.00139 -0.00033 0.00163 0.00130 2.74029 R3 2.04402 0.00007 0.00008 0.00018 0.00026 2.04428 R4 2.66564 0.00139 0.00006 0.00105 0.00110 2.66674 R5 2.73951 0.00122 -0.00012 0.00139 0.00127 2.74078 R6 2.05759 0.00015 0.00033 0.00016 0.00049 2.05808 R7 2.66694 0.00106 0.00040 0.00071 0.00110 2.66805 R8 2.72286 -0.00116 0.00206 -0.00203 0.00003 2.72289 R9 2.05384 -0.00009 0.00036 -0.00024 0.00012 2.05396 R10 2.04404 0.00006 0.00011 0.00017 0.00028 2.04431 R11 2.05772 0.00009 0.00036 0.00012 0.00048 2.05821 R12 2.06445 -0.00009 0.00025 -0.00013 0.00012 2.06456 R13 4.60678 -0.00053 -0.14092 -0.05953 -0.20045 4.40633 R14 2.06731 0.00007 0.00056 0.00040 0.00095 2.06827 R15 2.06460 -0.00008 0.00026 -0.00012 0.00014 2.06474 R16 2.06433 -0.00008 0.00023 -0.00013 0.00011 2.06443 A1 1.83653 0.00107 -0.00142 0.00307 0.00165 1.83818 A2 2.10271 0.00020 -0.00168 0.00094 -0.00073 2.10198 A3 2.34394 -0.00127 0.00310 -0.00401 -0.00091 2.34302 A4 2.14917 0.00049 -0.00014 0.00044 0.00030 2.14947 A5 2.44283 -0.00205 0.00247 -0.00546 -0.00299 2.43984 A6 2.05055 0.00052 -0.00091 0.00184 0.00094 2.05148 A7 2.08347 -0.00101 0.00105 -0.00228 -0.00124 2.08223 A8 2.15191 -0.00103 0.00056 -0.00153 -0.00097 2.15094 A9 1.83671 0.00102 -0.00120 0.00295 0.00175 1.83846 A10 2.14922 0.00050 -0.00027 0.00053 0.00026 2.14948 A11 2.06617 0.00047 -0.00019 0.00062 0.00044 2.06661 A12 2.06511 0.00056 -0.00037 0.00090 0.00053 2.06564 A13 2.34317 -0.00119 0.00260 -0.00379 -0.00118 2.34199 A14 2.10331 0.00017 -0.00141 0.00084 -0.00057 2.10274 A15 2.08252 -0.00093 0.00086 -0.00204 -0.00119 2.08134 A16 2.05144 0.00043 -0.00059 0.00152 0.00093 2.05237 A17 1.87486 0.00111 -0.00155 0.00323 0.00167 1.87653 A18 1.96509 0.00093 -0.00098 0.00216 0.00117 1.96626 A19 1.90608 -0.00007 -0.00047 -0.00056 -0.00103 1.90505 A20 3.01115 -0.00017 -0.00111 -0.00095 -0.00207 3.00909 A21 1.91502 0.00007 0.00044 0.00057 0.00101 1.91602 A22 1.90632 -0.00006 -0.00042 -0.00052 -0.00094 1.90538 A23 1.91668 0.00008 0.00057 0.00066 0.00123 1.91791 A24 1.90357 -0.00010 -0.00063 -0.00078 -0.00141 1.90216 A25 1.91604 0.00007 0.00050 0.00060 0.00110 1.91714 D1 0.00118 0.00000 0.00003 0.00007 0.00010 0.00129 D2 3.14212 0.00000 0.00010 0.00003 0.00012 3.14224 D3 3.14208 0.00000 0.00001 -0.00004 -0.00003 3.14205 D4 -0.00017 0.00000 0.00007 -0.00008 -0.00001 -0.00018 D5 -0.00323 0.00001 -0.00037 0.00038 0.00001 -0.00323 D6 -3.14403 0.00001 -0.00045 0.00043 -0.00002 -3.14405 D7 3.10336 -0.00003 -0.00328 -0.00247 -0.00575 3.09761 D8 -0.03744 -0.00003 -0.00335 -0.00243 -0.00577 -0.04321 D9 -0.00033 0.00000 0.00006 -0.00013 -0.00006 -0.00039 D10 3.14197 0.00000 0.00009 -0.00002 0.00007 3.14204 D11 3.14105 0.00000 0.00002 -0.00012 -0.00010 3.14095 D12 0.00016 0.00000 0.00004 -0.00001 0.00003 0.00019 D13 0.00339 -0.00002 0.00048 -0.00062 -0.00013 0.00325 D14 -3.10204 0.00003 0.00348 0.00233 0.00582 -3.09622 D15 3.14384 -0.00001 0.00040 -0.00039 0.00002 3.14386 D16 0.03842 0.00004 0.00341 0.00256 0.00597 0.04439 D17 0.00052 -0.00001 0.00008 -0.00017 -0.00010 0.00043 D18 3.14233 -0.00001 0.00012 -0.00018 -0.00006 3.14227 D19 3.14125 0.00000 -0.00011 0.00006 -0.00005 3.14120 D20 -0.00013 0.00000 -0.00007 0.00005 -0.00001 -0.00014 D21 -0.00150 0.00001 -0.00026 0.00042 0.00016 -0.00134 D22 3.14104 0.00000 -0.00020 0.00023 0.00003 3.14107 D23 3.14094 0.00000 -0.00008 0.00019 0.00011 3.14106 D24 0.00029 0.00000 -0.00001 0.00000 -0.00001 0.00028 D25 1.65117 0.00006 0.00562 0.00431 0.00993 1.66110 D26 -1.51481 -0.00004 0.00367 0.00214 0.00580 -1.50900 D27 -0.89495 0.00000 -0.00038 -0.00057 -0.00094 -0.89589 D28 1.19941 0.00000 -0.00038 -0.00052 -0.00090 1.19851 D29 -2.98968 0.00000 -0.00041 -0.00057 -0.00097 -2.99065 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.137710 0.001800 NO RMS Displacement 0.043679 0.001200 NO Predicted change in Energy=-5.715262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.337449 -0.002557 -0.015179 2 6 -1.338050 -0.013470 1.426484 3 5 0.061277 0.002381 -0.397699 4 1 -2.269944 -0.000363 -0.563552 5 6 -0.156953 -0.016072 2.198772 6 6 1.376691 0.002698 0.213231 7 1 -2.303929 -0.019134 1.929636 8 6 1.137015 -0.008708 1.634001 9 1 -0.247367 -0.023902 3.281887 10 1 2.387294 0.008516 -0.172709 11 1 2.004932 -0.010905 2.292010 12 6 0.205871 0.029239 -3.814211 13 1 -0.533429 0.765201 -4.138859 14 1 0.152350 -0.077633 -2.726277 15 1 1.207901 0.363950 -4.092983 16 1 -0.004277 -0.937732 -4.277084 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441705 0.000000 3 B 1.450097 2.299133 0.000000 4 H 1.081787 2.197462 2.337115 0.000000 5 C 2.509050 1.411178 2.605691 3.477845 0.000000 6 C 2.723739 2.973560 1.450361 3.728451 2.508942 7 H 2.171788 1.089090 3.318306 2.493489 2.163781 8 C 2.973685 2.483753 2.298943 4.054217 1.411869 9 H 3.472661 2.152258 3.692601 4.344970 1.086910 10 H 3.728089 4.054144 2.336880 4.673617 3.478177 11 H 4.061367 3.453212 3.318510 5.140906 2.163901 12 C 4.100670 5.463552 3.419676 4.086236 6.024090 13 H 4.270906 5.676865 3.864175 4.047764 6.396694 14 H 3.094380 4.412577 2.331731 3.248208 4.935136 15 H 4.820956 6.090060 3.885949 4.968401 6.449296 16 H 4.562426 5.929916 3.992210 4.449970 6.542895 6 7 8 9 10 6 C 0.000000 7 H 4.061217 0.000000 8 C 1.440890 3.453637 0.000000 9 H 3.472019 2.461311 2.152271 0.000000 10 H 1.081805 5.140835 2.197201 4.344734 0.000000 11 H 2.171680 4.324080 1.089156 2.460259 2.494277 12 C 4.194260 6.268430 5.527340 7.110756 4.244947 13 H 4.813591 6.369967 6.059310 7.468064 4.983326 14 H 3.185305 5.264432 4.470609 6.021685 3.394570 15 H 4.324635 6.982237 5.739534 7.527080 4.109240 16 H 4.791076 6.682484 6.091516 7.617888 4.843644 11 12 13 14 15 11 H 0.000000 12 C 6.365860 0.000000 13 H 6.957133 1.092520 0.000000 14 H 5.349740 1.094480 1.782147 0.000000 15 H 6.445457 1.092615 1.787550 1.782433 0.000000 16 H 6.931733 1.092450 1.788600 1.780254 1.788196 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.064608 -1.336349 -0.000283 2 6 -1.504490 -1.263886 0.000075 3 5 0.388332 0.041194 0.001131 4 1 0.435804 -2.295438 -0.000830 5 6 -2.215927 -0.045165 0.000022 6 6 -0.155130 1.385885 -0.000319 7 1 -2.055973 -2.203026 -0.000397 8 6 -1.586267 1.218521 0.000078 9 1 -3.302260 -0.080570 -0.000306 10 1 0.281562 2.375633 -0.000744 11 1 -2.199443 2.118674 -0.000338 12 6 3.807887 0.012457 -0.000349 13 1 4.100118 -0.740756 -0.735790 14 1 2.717874 0.013926 0.098420 15 1 4.139564 0.999787 -0.330465 16 1 4.252308 -0.222980 0.969448 ---------------------------------------------------------- Rotational constants (GHZ): 4.8061487 1.3531237 1.0630205 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.0417245852 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.952D-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) = -256.537314191 A.U. after 11 cycles Convg = 0.6557D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14777877 words. Actual scratch disk usage= 13449107 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3115120045D-01 E2= -0.6956920874D-01 alpha-beta T2 = 0.1878417479D+00 E2= -0.4468724718D+00 beta-beta T2 = 0.3115120045D-01 E2= -0.6956920874D-01 ANorm= 0.1118098452D+01 E2 = -0.5860108893D+00 EUMP2 = -0.25712332508053D+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= 6.60D-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 -0.000537976 -0.000084556 0.004850063 2 6 -0.000943986 0.000024104 -0.003659467 3 5 0.000445780 0.000195618 -0.004652861 4 1 0.000371665 0.000017648 -0.000669846 5 6 0.000121396 -0.000028407 0.002465646 6 6 -0.000241062 -0.000092262 0.004208307 7 1 0.000298849 -0.000003484 0.000577110 8 6 0.001110011 0.000029828 -0.002899952 9 1 -0.000026200 0.000000629 -0.000152989 10 1 -0.000242595 0.000018806 -0.000650228 11 1 -0.000380896 -0.000002888 0.000419663 12 6 0.000130256 0.000175637 -0.000434887 13 1 0.000078241 -0.000087931 0.000121183 14 1 -0.000090417 -0.000202718 0.000212260 15 1 -0.000112786 -0.000043063 0.000113807 16 1 0.000019721 0.000083038 0.000152191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004850063 RMS 0.001412429 Internal Forces: Max 0.002118746 RMS 0.000593453 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 4 5 6 Trust test= 1.71D+00 RLast= 2.01D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00177 0.00233 0.00318 0.01925 0.02049 Eigenvalues --- 0.02055 0.02075 0.02075 0.02096 0.02104 Eigenvalues --- 0.02134 0.02158 0.10031 0.10047 0.15968 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16210 0.17126 0.22000 0.22951 Eigenvalues --- 0.24980 0.28948 0.35562 0.35693 0.35700 Eigenvalues --- 0.35911 0.36504 0.36737 0.37111 0.37378 Eigenvalues --- 0.37436 0.38243 0.39373 0.42075 0.45705 Eigenvalues --- 0.46246 0.516461000.000001000.000001000.00000 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=-6.45594549D-05. Quartic linear search produced a step of 0.59487. Iteration 1 RMS(Cart)= 0.02501907 RMS(Int)= 0.00006621 Iteration 2 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000479 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 2.72443 -0.00184 0.00012 -0.00312 -0.00300 2.72143 R2 2.74029 0.00113 0.00077 0.00211 0.00289 2.74318 R3 2.04428 0.00002 0.00015 0.00032 0.00047 2.04475 R4 2.66674 0.00092 0.00066 0.00117 0.00182 2.66856 R5 2.74078 0.00096 0.00076 0.00181 0.00257 2.74335 R6 2.05808 0.00000 0.00029 0.00020 0.00050 2.05858 R7 2.66805 0.00059 0.00066 0.00072 0.00138 2.66942 R8 2.72289 -0.00149 0.00002 -0.00253 -0.00252 2.72037 R9 2.05396 -0.00015 0.00007 -0.00018 -0.00011 2.05385 R10 2.04431 0.00001 0.00016 0.00029 0.00045 2.04477 R11 2.05821 -0.00005 0.00029 0.00016 0.00044 2.05865 R12 2.06456 -0.00015 0.00007 -0.00013 -0.00006 2.06451 R13 4.40633 -0.00016 -0.11924 -0.00137 -0.12061 4.28572 R14 2.06827 0.00007 0.00057 0.00041 0.00098 2.06924 R15 2.06474 -0.00015 0.00009 -0.00012 -0.00003 2.06471 R16 2.06443 -0.00014 0.00006 -0.00012 -0.00005 2.06438 A1 1.83818 0.00111 0.00098 0.00369 0.00468 1.84286 A2 2.10198 0.00023 -0.00044 0.00148 0.00104 2.10302 A3 2.34302 -0.00134 -0.00054 -0.00517 -0.00571 2.33731 A4 2.14947 0.00037 0.00018 0.00027 0.00045 2.14992 A5 2.43984 -0.00212 -0.00178 -0.00645 -0.00822 2.43162 A6 2.05148 0.00048 0.00056 0.00188 0.00244 2.05392 A7 2.08223 -0.00085 -0.00074 -0.00215 -0.00288 2.07935 A8 2.15094 -0.00080 -0.00058 -0.00139 -0.00197 2.14897 A9 1.83846 0.00103 0.00104 0.00343 0.00448 1.84294 A10 2.14948 0.00040 0.00015 0.00044 0.00059 2.15007 A11 2.06661 0.00036 0.00026 0.00056 0.00082 2.06743 A12 2.06564 0.00044 0.00032 0.00083 0.00115 2.06679 A13 2.34199 -0.00123 -0.00070 -0.00466 -0.00537 2.33662 A14 2.10274 0.00019 -0.00034 0.00123 0.00089 2.10363 A15 2.08134 -0.00078 -0.00071 -0.00188 -0.00259 2.07875 A16 2.05237 0.00038 0.00055 0.00144 0.00199 2.05436 A17 1.87653 0.00124 0.00099 0.00432 0.00530 1.88183 A18 1.96626 0.00088 0.00070 0.00207 0.00276 1.96902 A19 1.90505 -0.00008 -0.00061 -0.00042 -0.00104 1.90401 A20 3.00909 -0.00023 -0.00123 -0.00089 -0.00212 3.00697 A21 1.91602 0.00008 0.00060 0.00049 0.00109 1.91711 A22 1.90538 -0.00008 -0.00056 -0.00045 -0.00100 1.90437 A23 1.91791 0.00010 0.00073 0.00052 0.00125 1.91916 A24 1.90216 -0.00012 -0.00084 -0.00065 -0.00149 1.90066 A25 1.91714 0.00009 0.00065 0.00049 0.00114 1.91829 D1 0.00129 0.00000 0.00006 -0.00040 -0.00034 0.00094 D2 3.14224 0.00000 0.00007 -0.00027 -0.00020 3.14204 D3 3.14205 0.00000 -0.00002 -0.00016 -0.00018 3.14187 D4 -0.00018 0.00000 -0.00001 -0.00003 -0.00004 -0.00021 D5 -0.00323 0.00001 0.00000 0.00072 0.00072 -0.00251 D6 -3.14405 0.00001 -0.00001 0.00055 0.00054 -3.14351 D7 3.09761 -0.00003 -0.00342 -0.00134 -0.00476 3.09285 D8 -0.04321 -0.00003 -0.00343 -0.00151 -0.00494 -0.04816 D9 -0.00039 0.00000 -0.00004 0.00015 0.00012 -0.00028 D10 3.14204 0.00000 0.00004 -0.00009 -0.00005 3.14199 D11 3.14095 0.00000 -0.00006 0.00016 0.00010 3.14104 D12 0.00019 0.00000 0.00002 -0.00009 -0.00007 0.00013 D13 0.00325 -0.00002 -0.00008 -0.00056 -0.00063 0.00262 D14 -3.09622 0.00003 0.00346 0.00155 0.00501 -3.09121 D15 3.14386 -0.00001 0.00001 -0.00051 -0.00049 3.14337 D16 0.04439 0.00003 0.00355 0.00160 0.00515 0.04954 D17 0.00043 0.00000 -0.00006 0.00005 0.00000 0.00042 D18 3.14227 0.00000 -0.00003 0.00005 0.00002 3.14228 D19 3.14120 0.00000 -0.00003 0.00002 -0.00001 3.14119 D20 -0.00014 0.00000 -0.00001 0.00001 0.00001 -0.00013 D21 -0.00134 0.00000 0.00009 0.00007 0.00016 -0.00118 D22 3.14107 0.00000 0.00002 0.00003 0.00005 3.14112 D23 3.14106 0.00000 0.00007 0.00010 0.00017 3.14123 D24 0.00028 0.00000 -0.00001 0.00007 0.00006 0.00034 D25 1.66110 0.00007 0.00591 0.00323 0.00916 1.67026 D26 -1.50900 -0.00005 0.00345 0.00155 0.00498 -1.50403 D27 -0.89589 -0.00001 -0.00056 -0.00072 -0.00128 -0.89717 D28 1.19851 0.00000 -0.00054 -0.00065 -0.00119 1.19732 D29 -2.99065 0.00000 -0.00058 -0.00071 -0.00129 -2.99194 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.078621 0.001800 NO RMS Displacement 0.025019 0.001200 NO Predicted change in Energy=-4.561113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.337936 -0.001584 -0.019413 2 6 -1.337978 -0.014860 1.420644 3 5 0.060305 0.005429 -0.409400 4 1 -2.270287 0.000741 -0.568522 5 6 -0.156124 -0.017981 2.193529 6 6 1.375009 0.005340 0.206268 7 1 -2.302663 -0.022152 1.926625 8 6 1.137426 -0.008696 1.626015 9 1 -0.245709 -0.027746 3.276639 10 1 2.384978 0.012518 -0.181972 11 1 2.005084 -0.011424 2.284751 12 6 0.204752 0.027440 -3.762435 13 1 -0.530657 0.767284 -4.086996 14 1 0.149681 -0.078685 -2.673984 15 1 1.209090 0.356610 -4.039421 16 1 -0.010291 -0.939263 -4.223552 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440118 0.000000 3 B 1.451626 2.303186 0.000000 4 H 1.082038 2.196867 2.336023 0.000000 5 C 2.508797 1.412140 2.612017 3.478357 0.000000 6 C 2.722324 2.972443 1.451720 3.726729 2.508809 7 H 2.172139 1.089352 3.322859 2.495463 2.163073 8 C 2.972356 2.483916 2.302890 4.053220 1.412597 9 H 3.472406 2.153587 3.698869 4.345687 1.086852 10 H 3.726488 4.053336 2.335782 4.671302 3.478669 11 H 4.060179 3.452934 3.322785 5.140050 2.163142 12 C 4.048572 5.407967 3.356217 4.040744 5.967060 13 H 4.217592 5.621175 3.801890 3.999195 6.340498 14 H 3.043961 4.356969 2.267908 3.208664 4.877488 15 H 4.772432 6.036378 3.823623 4.927458 6.391698 16 H 4.507401 5.871474 3.930036 4.398912 6.484517 6 7 8 9 10 6 C 0.000000 7 H 4.060253 0.000000 8 C 1.439558 3.453224 0.000000 9 H 3.472032 2.460412 2.153598 0.000000 10 H 1.082044 5.140172 2.196738 4.345588 0.000000 11 H 2.171951 4.322621 1.089390 2.459711 2.495920 12 C 4.137703 6.217314 5.468691 7.053688 4.192054 13 H 4.758595 6.318770 6.001928 7.411908 4.931512 14 H 3.131188 5.213712 4.412543 5.963963 3.348880 15 H 4.263425 6.933223 5.677654 7.469198 4.047348 16 H 4.736521 6.627272 6.033295 7.559044 4.793492 11 12 13 14 15 11 H 0.000000 12 C 6.309609 0.000000 13 H 6.901849 1.092490 0.000000 14 H 5.294913 1.094997 1.781888 0.000000 15 H 6.384686 1.092597 1.788193 1.782203 0.000000 16 H 6.876091 1.092422 1.789338 1.779703 1.788877 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.056127 -1.336849 -0.002100 2 6 -1.494351 -1.263071 0.000621 3 5 0.405071 0.039564 -0.001828 4 1 0.444465 -2.296126 -0.003352 5 6 -2.205633 -0.043146 0.001818 6 6 -0.142371 1.384108 -0.002090 7 1 -2.049163 -2.200552 0.001150 8 6 -1.572497 1.219616 0.000787 9 1 -3.291954 -0.077090 0.003361 10 1 0.297178 2.372853 -0.003226 11 1 -2.185887 2.119906 0.001433 12 6 3.761172 0.011911 0.001194 13 1 4.053132 -0.737112 -0.738576 14 1 2.670567 0.012442 0.099164 15 1 4.091738 1.001634 -0.322756 16 1 4.203413 -0.229191 0.970565 ---------------------------------------------------------- Rotational constants (GHZ): 4.8085772 1.3795572 1.0793965 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.5800784209 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.945D-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) = -256.537152876 A.U. after 12 cycles Convg = 0.3616D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456373 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3118245712D-01 E2= -0.6961935024D-01 alpha-beta T2 = 0.1879263139D+00 E2= -0.4470066318D+00 beta-beta T2 = 0.3118245712D-01 E2= -0.6961935024D-01 ANorm= 0.1118164222D+01 E2 = -0.5862453323D+00 EUMP2 = -0.25712339820859D+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= 5.97D-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 -0.000166797 -0.000064700 0.003667490 2 6 -0.000507044 0.000007288 -0.002347483 3 5 0.000225886 0.000188739 -0.002953357 4 1 0.000315567 0.000019706 -0.000477436 5 6 0.000126154 -0.000017404 0.001121566 6 6 -0.000360015 -0.000083346 0.003032602 7 1 0.000281969 -0.000000903 0.000276542 8 6 0.000574487 0.000028307 -0.001815170 9 1 -0.000009123 0.000001236 -0.000150315 10 1 -0.000220888 0.000018380 -0.000454562 11 1 -0.000315965 -0.000002251 0.000159866 12 6 0.000134833 0.000190447 -0.000324635 13 1 0.000088742 -0.000099380 0.000098720 14 1 -0.000064034 -0.000243374 -0.000063979 15 1 -0.000127326 -0.000045396 0.000098083 16 1 0.000023554 0.000102650 0.000132068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667490 RMS 0.000951876 Internal Forces: Max 0.001545550 RMS 0.000415015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 Trust test= 1.60D+00 RLast= 1.23D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00220 0.00263 0.00319 0.01919 0.02048 Eigenvalues --- 0.02055 0.02074 0.02075 0.02096 0.02104 Eigenvalues --- 0.02134 0.02158 0.10042 0.10061 0.14527 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16515 0.19006 0.22001 Eigenvalues --- 0.24194 0.25122 0.35538 0.35693 0.35700 Eigenvalues --- 0.35862 0.36322 0.36533 0.36864 0.37127 Eigenvalues --- 0.37436 0.37992 0.39360 0.42055 0.42624 Eigenvalues --- 0.46246 0.499101000.000001000.000001000.00000 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=-3.27548289D-05. Quartic linear search produced a step of 0.84064. Iteration 1 RMS(Cart)= 0.01088555 RMS(Int)= 0.00007079 Iteration 2 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000849 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 2.72143 -0.00155 -0.00252 -0.00261 -0.00513 2.71630 R2 2.74318 0.00055 0.00243 0.00080 0.00323 2.74641 R3 2.04475 -0.00003 0.00040 0.00009 0.00048 2.04524 R4 2.66856 0.00025 0.00153 0.00005 0.00157 2.67013 R5 2.74335 0.00043 0.00216 0.00058 0.00275 2.74611 R6 2.05858 -0.00012 0.00042 -0.00021 0.00021 2.05878 R7 2.66942 0.00004 0.00116 -0.00027 0.00088 2.67030 R8 2.72037 -0.00126 -0.00212 -0.00209 -0.00420 2.71617 R9 2.05385 -0.00015 -0.00009 -0.00023 -0.00032 2.05353 R10 2.04477 -0.00004 0.00038 0.00005 0.00043 2.04520 R11 2.05865 -0.00015 0.00037 -0.00024 0.00013 2.05878 R12 2.06451 -0.00016 -0.00005 -0.00023 -0.00028 2.06423 R13 4.28572 0.00007 -0.10139 0.04561 -0.05578 4.22994 R14 2.06924 0.00002 0.00082 -0.00004 0.00078 2.07002 R15 2.06471 -0.00016 -0.00003 -0.00024 -0.00027 2.06444 R16 2.06438 -0.00015 -0.00004 -0.00022 -0.00026 2.06412 A1 1.84286 0.00079 0.00393 0.00230 0.00624 1.84909 A2 2.10302 0.00019 0.00087 0.00142 0.00228 2.10530 A3 2.33731 -0.00098 -0.00480 -0.00371 -0.00852 2.32879 A4 2.14992 0.00018 0.00038 -0.00001 0.00036 2.15028 A5 2.43162 -0.00150 -0.00691 -0.00391 -0.01081 2.42080 A6 2.05392 0.00030 0.00205 0.00096 0.00301 2.05693 A7 2.07935 -0.00048 -0.00242 -0.00095 -0.00337 2.07598 A8 2.14897 -0.00040 -0.00166 -0.00057 -0.00224 2.14673 A9 1.84294 0.00071 0.00376 0.00203 0.00581 1.84875 A10 2.15007 0.00021 0.00050 0.00016 0.00065 2.15072 A11 2.06743 0.00018 0.00069 0.00022 0.00091 2.06834 A12 2.06679 0.00022 0.00097 0.00035 0.00133 2.06812 A13 2.33662 -0.00087 -0.00451 -0.00318 -0.00769 2.32892 A14 2.10363 0.00016 0.00075 0.00114 0.00189 2.10552 A15 2.07875 -0.00043 -0.00217 -0.00079 -0.00296 2.07579 A16 2.05436 0.00022 0.00167 0.00064 0.00231 2.05668 A17 1.88183 0.00099 0.00446 0.00336 0.00781 1.88963 A18 1.96902 0.00051 0.00232 0.00052 0.00283 1.97185 A19 1.90401 -0.00005 -0.00087 0.00003 -0.00084 1.90317 A20 3.00697 -0.00029 -0.00178 -0.00077 -0.00255 3.00442 A21 1.91711 0.00006 0.00091 0.00009 0.00100 1.91811 A22 1.90437 -0.00006 -0.00084 -0.00010 -0.00094 1.90343 A23 1.91916 0.00007 0.00105 0.00004 0.00109 1.92025 A24 1.90066 -0.00009 -0.00126 -0.00012 -0.00138 1.89928 A25 1.91829 0.00007 0.00096 0.00006 0.00102 1.91931 D1 0.00094 0.00000 -0.00029 0.00012 -0.00017 0.00078 D2 3.14204 0.00000 -0.00016 0.00005 -0.00011 3.14193 D3 3.14187 0.00000 -0.00015 0.00000 -0.00015 3.14172 D4 -0.00021 0.00000 -0.00003 -0.00007 -0.00010 -0.00031 D5 -0.00251 0.00001 0.00060 0.00027 0.00087 -0.00164 D6 -3.14351 0.00001 0.00045 0.00035 0.00080 -3.14271 D7 3.09285 -0.00003 -0.00400 -0.00037 -0.00437 3.08848 D8 -0.04816 -0.00003 -0.00416 -0.00029 -0.00444 -0.05260 D9 -0.00028 0.00000 0.00010 -0.00014 -0.00004 -0.00032 D10 3.14199 0.00000 -0.00004 -0.00001 -0.00006 3.14193 D11 3.14104 0.00000 0.00008 -0.00013 -0.00005 3.14100 D12 0.00013 0.00000 -0.00006 0.00000 -0.00006 0.00006 D13 0.00262 -0.00001 -0.00053 -0.00054 -0.00106 0.00156 D14 -3.09121 0.00002 0.00421 0.00008 0.00428 -3.08694 D15 3.14337 -0.00001 -0.00041 -0.00030 -0.00071 3.14267 D16 0.04954 0.00003 0.00433 0.00032 0.00463 0.05417 D17 0.00042 -0.00001 0.00000 -0.00020 -0.00020 0.00022 D18 3.14228 0.00000 0.00001 -0.00021 -0.00020 3.14209 D19 3.14119 0.00000 -0.00001 0.00008 0.00007 3.14126 D20 -0.00013 0.00000 0.00000 0.00007 0.00008 -0.00005 D21 -0.00118 0.00001 0.00013 0.00043 0.00057 -0.00061 D22 3.14112 0.00000 0.00004 0.00023 0.00027 3.14139 D23 3.14123 0.00000 0.00014 0.00015 0.00030 3.14152 D24 0.00034 0.00000 0.00005 -0.00004 0.00000 0.00034 D25 1.67026 0.00006 0.00770 0.00207 0.00981 1.68006 D26 -1.50403 -0.00004 0.00418 0.00146 0.00560 -1.49842 D27 -0.89717 -0.00001 -0.00108 -0.00087 -0.00195 -0.89912 D28 1.19732 0.00000 -0.00100 -0.00080 -0.00180 1.19552 D29 -2.99194 -0.00001 -0.00108 -0.00086 -0.00194 -2.99389 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.035214 0.001800 NO RMS Displacement 0.010888 0.001200 NO Predicted change in Energy=-3.508270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.338993 -0.000799 -0.016080 2 6 -1.338063 -0.016272 1.421238 3 5 0.058159 0.008265 -0.416167 4 1 -2.270679 0.001551 -0.566823 5 6 -0.155275 -0.019650 2.194212 6 6 1.371764 0.007620 0.205255 7 1 -2.300971 -0.025157 1.930802 8 6 1.137247 -0.008474 1.623236 9 1 -0.243518 -0.031112 3.277246 10 1 2.380467 0.015956 -0.186876 11 1 2.004688 -0.011604 2.282372 12 6 0.206148 0.025960 -3.739708 13 1 -0.524996 0.769747 -4.064392 14 1 0.148646 -0.080220 -2.650975 15 1 1.212846 0.349770 -4.013871 16 1 -0.013319 -0.939963 -4.200043 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437402 0.000000 3 B 1.453337 2.307833 0.000000 4 H 1.082294 2.196014 2.333716 0.000000 5 C 2.507377 1.412972 2.619239 3.478318 0.000000 6 C 2.719791 2.970244 1.453176 3.723376 2.507697 7 H 2.171714 1.089461 3.327893 2.497951 2.161811 8 C 2.969710 2.483550 2.307351 4.050977 1.413064 9 H 3.470877 2.154766 3.705922 4.345954 1.086683 10 H 3.723417 4.051485 2.333612 4.666660 3.478625 11 H 4.057487 3.451892 3.327383 5.137786 2.161776 12 C 4.031573 5.387182 3.326881 4.025229 5.945091 13 H 4.200615 5.600986 3.772198 3.983783 6.319017 14 H 3.026888 4.335587 2.238389 3.194293 4.855088 15 H 4.755746 6.015109 3.793864 4.913079 6.367773 16 H 4.488317 5.848671 3.901534 4.379773 6.461705 6 7 8 9 10 6 C 0.000000 7 H 4.058025 0.000000 8 C 1.437333 3.451987 0.000000 9 H 3.470989 2.458874 2.154710 0.000000 10 H 1.082274 5.138298 2.196064 4.345993 0.000000 11 H 2.171492 4.320009 1.089461 2.458574 2.497830 12 C 4.113602 6.200237 5.443279 7.031579 4.165378 13 H 4.733753 6.303040 5.976436 7.390552 4.903575 14 H 3.108341 5.195800 4.387636 5.941381 3.325967 15 H 4.235959 6.915679 5.648985 7.444895 4.015055 16 H 4.714130 6.607381 6.008498 7.535838 4.769644 11 12 13 14 15 11 H 0.000000 12 C 6.285030 0.000000 13 H 6.876862 1.092342 0.000000 14 H 5.271386 1.095408 1.781569 0.000000 15 H 6.356122 1.092455 1.788582 1.781825 0.000000 16 H 6.852438 1.092283 1.789784 1.779045 1.789288 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.056828 -1.337465 -0.003759 2 6 -1.492207 -1.261398 0.001201 3 5 0.415820 0.036867 -0.004608 4 1 0.444448 -2.296673 -0.005606 5 6 -2.202284 -0.039811 0.003400 6 6 -0.136055 1.381172 -0.003537 7 1 -2.051474 -2.196355 0.002714 8 6 -1.564439 1.221101 0.001294 9 1 -3.288506 -0.071314 0.006604 10 1 0.308333 2.368002 -0.005186 11 1 -2.177323 2.121821 0.002885 12 6 3.742592 0.010847 0.002574 13 1 4.034175 -0.733750 -0.741579 14 1 2.651576 0.010019 0.100568 15 1 4.071440 1.002918 -0.315409 16 1 4.183561 -0.235681 0.971003 ---------------------------------------------------------- Rotational constants (GHZ): 4.8140953 1.3900905 1.0861226 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8200841654 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.923D-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) = -256.537206377 A.U. after 11 cycles Convg = 0.9362D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456366 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3118363727D-01 E2= -0.6962718967D-01 alpha-beta T2 = 0.1878819834D+00 E2= -0.4469813460D+00 beta-beta T2 = 0.3118363727D-01 E2= -0.6962718967D-01 ANorm= 0.1118145455D+01 E2 = -0.5862357254D+00 EUMP2 = -0.25712344210234D+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= 5.75D-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 0.000096623 -0.000037471 0.001321692 2 6 -0.000015160 0.000001141 -0.000502034 3 5 -0.000039222 0.000143419 -0.000653644 4 1 0.000137300 0.000018757 -0.000160851 5 6 0.000078680 -0.000000350 -0.000168245 6 6 -0.000216154 -0.000036726 0.000911277 7 1 0.000136798 0.000000516 -0.000031981 8 6 -0.000015851 -0.000005438 -0.000331085 9 1 0.000004615 0.000001001 -0.000073967 10 1 -0.000102916 0.000018874 -0.000140319 11 1 -0.000126478 0.000000041 -0.000071067 12 6 0.000117561 0.000175021 -0.000038628 13 1 0.000055797 -0.000061863 0.000025478 14 1 -0.000050680 -0.000260791 -0.000167044 15 1 -0.000077425 -0.000024441 0.000032867 16 1 0.000016512 0.000068309 0.000047551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321692 RMS 0.000280290 Internal Forces: Max 0.000658790 RMS 0.000158028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 Trust test= 1.25D+00 RLast= 6.21D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00213 0.00253 0.00319 0.01900 0.02048 Eigenvalues --- 0.02054 0.02074 0.02075 0.02095 0.02101 Eigenvalues --- 0.02133 0.02158 0.10047 0.10073 0.10396 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16743 0.18307 0.22001 Eigenvalues --- 0.24114 0.25569 0.35539 0.35693 0.35700 Eigenvalues --- 0.35805 0.36311 0.36523 0.36828 0.37125 Eigenvalues --- 0.37436 0.37917 0.39346 0.41943 0.42274 Eigenvalues --- 0.46245 0.487841000.000001000.000001000.00000 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=-6.85795312D-06. Quartic linear search produced a step of 0.30304. Iteration 1 RMS(Cart)= 0.00530331 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000218 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 2.71630 -0.00066 -0.00156 -0.00081 -0.00237 2.71393 R2 2.74641 -0.00002 0.00098 -0.00026 0.00072 2.74713 R3 2.04524 -0.00004 0.00015 -0.00006 0.00009 2.04533 R4 2.67013 -0.00023 0.00048 -0.00050 -0.00002 2.67011 R5 2.74611 -0.00006 0.00083 -0.00031 0.00053 2.74663 R6 2.05878 -0.00014 0.00006 -0.00028 -0.00022 2.05856 R7 2.67030 -0.00030 0.00027 -0.00058 -0.00032 2.66999 R8 2.71617 -0.00053 -0.00127 -0.00061 -0.00189 2.71428 R9 2.05353 -0.00007 -0.00010 -0.00010 -0.00020 2.05333 R10 2.04520 -0.00004 0.00013 -0.00008 0.00005 2.04526 R11 2.05878 -0.00014 0.00004 -0.00028 -0.00024 2.05854 R12 2.06423 -0.00009 -0.00008 -0.00014 -0.00022 2.06401 R13 4.22994 0.00011 -0.01690 0.03573 0.01883 4.24877 R14 2.07002 -0.00005 0.00024 -0.00028 -0.00004 2.06998 R15 2.06444 -0.00009 -0.00008 -0.00014 -0.00022 2.06422 R16 2.06412 -0.00008 -0.00008 -0.00013 -0.00021 2.06391 A1 1.84909 0.00023 0.00189 0.00023 0.00212 1.85122 A2 2.10530 0.00010 0.00069 0.00062 0.00131 2.10661 A3 2.32879 -0.00033 -0.00258 -0.00085 -0.00343 2.32536 A4 2.15028 -0.00001 0.00011 -0.00017 -0.00006 2.15022 A5 2.42080 -0.00043 -0.00328 -0.00032 -0.00359 2.41721 A6 2.05693 0.00004 0.00091 -0.00012 0.00079 2.05772 A7 2.07598 -0.00003 -0.00102 0.00029 -0.00073 2.07525 A8 2.14673 0.00002 -0.00068 0.00024 -0.00044 2.14629 A9 1.84875 0.00019 0.00176 0.00012 0.00188 1.85063 A10 2.15072 0.00001 0.00020 -0.00010 0.00009 2.15081 A11 2.06834 -0.00001 0.00028 -0.00011 0.00017 2.06851 A12 2.06812 -0.00001 0.00040 -0.00013 0.00027 2.06839 A13 2.32892 -0.00026 -0.00233 -0.00058 -0.00292 2.32601 A14 2.10552 0.00008 0.00057 0.00047 0.00104 2.10655 A15 2.07579 -0.00002 -0.00090 0.00031 -0.00059 2.07520 A16 2.05668 0.00002 0.00070 -0.00020 0.00050 2.05717 A17 1.88963 0.00046 0.00237 0.00141 0.00377 1.89340 A18 1.97185 -0.00003 0.00086 -0.00109 -0.00024 1.97161 A19 1.90317 0.00001 -0.00025 0.00030 0.00005 1.90322 A20 3.00442 -0.00034 -0.00077 -0.00084 -0.00162 3.00280 A21 1.91811 0.00001 0.00030 -0.00020 0.00010 1.91821 A22 1.90343 -0.00001 -0.00029 0.00016 -0.00012 1.90331 A23 1.92025 0.00001 0.00033 -0.00026 0.00007 1.92032 A24 1.89928 -0.00002 -0.00042 0.00024 -0.00018 1.89910 A25 1.91931 0.00001 0.00031 -0.00023 0.00008 1.91939 D1 0.00078 0.00000 -0.00005 -0.00014 -0.00020 0.00058 D2 3.14193 0.00000 -0.00003 -0.00008 -0.00011 3.14182 D3 3.14172 0.00000 -0.00005 -0.00002 -0.00007 3.14165 D4 -0.00031 0.00000 -0.00003 0.00005 0.00002 -0.00029 D5 -0.00164 0.00000 0.00026 0.00008 0.00034 -0.00130 D6 -3.14271 0.00000 0.00024 -0.00001 0.00023 -3.14248 D7 3.08848 -0.00003 -0.00132 -0.00002 -0.00134 3.08714 D8 -0.05260 -0.00003 -0.00135 -0.00010 -0.00144 -0.05404 D9 -0.00032 0.00000 -0.00001 0.00010 0.00009 -0.00023 D10 3.14193 0.00000 -0.00002 -0.00003 -0.00004 3.14189 D11 3.14100 0.00000 -0.00001 0.00009 0.00008 3.14108 D12 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00001 D13 0.00156 0.00000 -0.00032 0.00005 -0.00027 0.00130 D14 -3.08694 0.00002 0.00130 0.00010 0.00139 -3.08555 D15 3.14267 0.00000 -0.00021 0.00001 -0.00020 3.14247 D16 0.05417 0.00002 0.00140 0.00006 0.00146 0.05563 D17 0.00022 0.00000 -0.00006 0.00006 0.00000 0.00022 D18 3.14209 0.00000 -0.00006 0.00007 0.00001 3.14210 D19 3.14126 0.00000 0.00002 -0.00001 0.00001 3.14127 D20 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 D21 -0.00061 0.00000 0.00017 -0.00012 0.00005 -0.00056 D22 3.14139 0.00000 0.00008 -0.00009 -0.00001 3.14139 D23 3.14152 0.00000 0.00009 -0.00005 0.00004 3.14157 D24 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00033 D25 1.68006 0.00003 0.00297 0.00214 0.00512 1.68518 D26 -1.49842 -0.00001 0.00170 0.00208 0.00377 -1.49465 D27 -0.89912 -0.00001 -0.00059 -0.00099 -0.00158 -0.90071 D28 1.19552 0.00000 -0.00055 -0.00096 -0.00151 1.19401 D29 -2.99389 -0.00001 -0.00059 -0.00100 -0.00159 -2.99547 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.016479 0.001800 NO RMS Displacement 0.005303 0.001200 NO Predicted change in Energy=-5.933952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.340100 -0.001027 -0.007271 2 6 -1.338103 -0.017051 1.428787 3 5 0.056265 0.008865 -0.411457 4 1 -2.271512 0.001211 -0.558569 5 6 -0.154705 -0.020425 2.200805 6 6 1.369669 0.008232 0.211039 7 1 -2.300125 -0.026517 1.939764 8 6 1.136949 -0.008583 1.628296 9 1 -0.241886 -0.032409 3.283813 10 1 2.377535 0.017080 -0.183304 11 1 2.004719 -0.011766 2.286788 12 6 0.208594 0.025225 -3.744584 13 1 -0.520161 0.771015 -4.069648 14 1 0.149288 -0.081790 -2.656053 15 1 1.216424 0.346689 -4.016875 16 1 -0.012596 -0.939725 -4.205874 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436149 0.000000 3 B 1.453720 2.308990 0.000000 4 H 1.082341 2.195716 2.332433 0.000000 5 C 2.506220 1.412960 2.620931 3.477857 0.000000 6 C 2.718565 2.969104 1.453455 3.721632 2.506732 7 H 2.171000 1.089345 3.328974 2.498651 2.161251 8 C 2.968318 2.483095 2.308414 4.049701 1.412897 9 H 3.469625 2.154774 3.707509 4.345620 1.086578 10 H 3.721845 4.050429 2.332469 4.664194 3.478164 11 H 4.055938 3.451181 3.328276 5.136377 2.161152 12 C 4.045572 5.399799 3.336646 4.037597 5.956653 13 H 4.215597 5.614523 3.780939 3.998437 6.330760 14 H 3.039876 4.347694 2.248351 3.204154 4.866749 15 H 4.767982 6.026040 3.802517 4.923914 6.377642 16 H 4.502409 5.861544 3.911798 4.392140 6.473859 6 7 8 9 10 6 C 0.000000 7 H 4.056733 0.000000 8 C 1.436335 3.451204 0.000000 9 H 3.469972 2.458221 2.154644 0.000000 10 H 1.082303 5.137102 2.195816 4.345655 0.000000 11 H 2.170811 4.318833 1.089332 2.457991 2.498235 12 C 4.122540 6.213546 5.452598 7.043055 4.169782 13 H 4.741052 6.318019 5.985011 7.402454 4.905989 14 H 3.117314 5.208091 4.397327 5.952938 3.330066 15 H 4.244208 6.927262 5.656898 7.454558 4.019090 16 H 4.724235 6.620846 6.018805 7.547928 4.775905 11 12 13 14 15 11 H 0.000000 12 C 6.293240 0.000000 13 H 6.884188 1.092225 0.000000 14 H 5.280076 1.095385 1.781485 0.000000 15 H 6.362866 1.092338 1.788454 1.781631 0.000000 16 H 6.861874 1.092174 1.789640 1.778821 1.789154 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.062498 -1.338200 -0.004242 2 6 -1.496509 -1.260057 0.001339 3 5 0.415242 0.034776 -0.005503 4 1 0.438625 -2.297540 -0.006264 5 6 -2.204678 -0.037378 0.003917 6 6 -0.136704 1.379352 -0.004049 7 1 -2.057847 -2.193636 0.003167 8 6 -1.564395 1.222109 0.001505 9 1 -3.290845 -0.067008 0.007664 10 1 0.310595 2.364897 -0.005919 11 1 -2.175941 2.123583 0.003432 12 6 3.751786 0.010071 0.003013 13 1 4.043312 -0.732156 -0.743355 14 1 2.660872 0.008220 0.101861 15 1 4.079546 1.003208 -0.312352 16 1 4.193462 -0.238839 0.970385 ---------------------------------------------------------- Rotational constants (GHZ): 4.8172107 1.3847078 1.0829918 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7388371914 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.908D-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) = -256.537370156 A.U. after 11 cycles Convg = 0.1600D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456366 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3116486263D-01 E2= -0.6960367490D-01 alpha-beta T2 = 0.1877838675D+00 E2= -0.4468714529D+00 beta-beta T2 = 0.3116486263D-01 E2= -0.6960367490D-01 ANorm= 0.1118084788D+01 E2 = -0.5860788027D+00 EUMP2 = -0.25712344895832D+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= 9.09D-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 0.000062214 -0.000014514 0.000130885 2 6 0.000080494 -0.000013744 0.000122732 3 5 -0.000112013 0.000115259 0.000115810 4 1 0.000020565 0.000018133 -0.000019064 5 6 0.000026254 0.000003393 -0.000259106 6 6 -0.000006449 -0.000019981 -0.000085596 7 1 0.000018348 0.000000620 -0.000061063 8 6 -0.000118340 -0.000008421 0.000140133 9 1 0.000003035 0.000000422 -0.000006161 10 1 -0.000014738 0.000017133 -0.000006457 11 1 -0.000006761 -0.000000014 -0.000062351 12 6 0.000103274 0.000152837 0.000100245 13 1 0.000012726 -0.000014375 -0.000016063 14 1 -0.000059446 -0.000250102 -0.000076335 15 1 -0.000014969 -0.000002280 -0.000009172 16 1 0.000005805 0.000015633 -0.000008437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259106 RMS 0.000081457 Internal Forces: Max 0.000337614 RMS 0.000066857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 9 Trust test= 1.16D+00 RLast= 2.20D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00188 0.00236 0.00317 0.01847 0.02046 Eigenvalues --- 0.02053 0.02073 0.02075 0.02082 0.02096 Eigenvalues --- 0.02129 0.02158 0.08798 0.10055 0.10078 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16190 0.16966 0.19295 0.22000 Eigenvalues --- 0.23982 0.26797 0.35575 0.35693 0.35700 Eigenvalues --- 0.35840 0.36507 0.36560 0.36763 0.37116 Eigenvalues --- 0.37436 0.37912 0.39341 0.42007 0.42874 Eigenvalues --- 0.46243 0.465731000.000001000.000001000.00000 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=-1.52568300D-06. Quartic linear search produced a step of 0.18588. Iteration 1 RMS(Cart)= 0.00227199 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000036 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 2.71393 -0.00008 -0.00044 -0.00014 -0.00058 2.71335 R2 2.74713 -0.00009 0.00013 -0.00015 -0.00002 2.74712 R3 2.04533 -0.00001 0.00002 -0.00002 0.00000 2.04533 R4 2.67011 -0.00014 0.00000 -0.00024 -0.00024 2.66987 R5 2.74663 -0.00009 0.00010 -0.00017 -0.00007 2.74656 R6 2.05856 -0.00004 -0.00004 -0.00010 -0.00014 2.05842 R7 2.66999 -0.00015 -0.00006 -0.00026 -0.00032 2.66967 R8 2.71428 -0.00005 -0.00035 -0.00006 -0.00041 2.71387 R9 2.05333 -0.00001 -0.00004 -0.00001 -0.00004 2.05329 R10 2.04526 -0.00001 0.00001 -0.00003 -0.00002 2.04524 R11 2.05854 -0.00004 -0.00005 -0.00010 -0.00015 2.05839 R12 2.06401 -0.00001 -0.00004 -0.00003 -0.00007 2.06393 R13 4.24877 0.00002 0.00350 -0.00191 0.00159 4.25036 R14 2.06998 -0.00005 -0.00001 -0.00013 -0.00013 2.06984 R15 2.06422 -0.00001 -0.00004 -0.00003 -0.00007 2.06415 R16 2.06391 -0.00001 -0.00004 -0.00003 -0.00006 2.06384 A1 1.85122 -0.00002 0.00039 -0.00003 0.00036 1.85158 A2 2.10661 0.00004 0.00024 0.00021 0.00046 2.10707 A3 2.32536 -0.00002 -0.00064 -0.00018 -0.00082 2.32454 A4 2.15022 -0.00003 -0.00001 -0.00009 -0.00011 2.15011 A5 2.41721 0.00003 -0.00067 0.00010 -0.00056 2.41665 A6 2.05772 -0.00003 0.00015 -0.00016 -0.00001 2.05771 A7 2.07525 0.00006 -0.00014 0.00025 0.00012 2.07537 A8 2.14629 0.00007 -0.00008 0.00017 0.00009 2.14638 A9 1.85063 -0.00003 0.00035 -0.00008 0.00027 1.85089 A10 2.15081 -0.00003 0.00002 -0.00006 -0.00005 2.15077 A11 2.06851 -0.00003 0.00003 -0.00007 -0.00004 2.06846 A12 2.06839 -0.00004 0.00005 -0.00010 -0.00005 2.06834 A13 2.32601 0.00000 -0.00054 -0.00006 -0.00060 2.32540 A14 2.10655 0.00003 0.00019 0.00014 0.00033 2.10689 A15 2.07520 0.00006 -0.00011 0.00025 0.00014 2.07533 A16 2.05717 -0.00003 0.00009 -0.00018 -0.00009 2.05709 A17 1.89340 0.00020 0.00070 0.00137 0.00207 1.89547 A18 1.97161 -0.00024 -0.00004 -0.00152 -0.00156 1.97005 A19 1.90322 0.00003 0.00001 0.00017 0.00017 1.90340 A20 3.00280 -0.00034 -0.00030 -0.00145 -0.00175 3.00105 A21 1.91821 -0.00002 0.00002 -0.00009 -0.00007 1.91814 A22 1.90331 0.00001 -0.00002 0.00007 0.00004 1.90335 A23 1.92032 -0.00002 0.00001 -0.00011 -0.00009 1.92022 A24 1.89910 0.00001 -0.00003 0.00008 0.00004 1.89914 A25 1.91939 -0.00002 0.00002 -0.00010 -0.00009 1.91931 D1 0.00058 0.00000 -0.00004 0.00012 0.00008 0.00066 D2 3.14182 0.00000 -0.00002 0.00009 0.00006 3.14188 D3 3.14165 0.00000 -0.00001 0.00004 0.00003 3.14168 D4 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D5 -0.00130 0.00000 0.00006 -0.00012 -0.00006 -0.00137 D6 -3.14248 0.00000 0.00004 -0.00009 -0.00005 -3.14253 D7 3.08714 -0.00003 -0.00025 -0.00128 -0.00153 3.08561 D8 -0.05404 -0.00003 -0.00027 -0.00124 -0.00151 -0.05555 D9 -0.00023 0.00000 0.00002 -0.00005 -0.00004 -0.00027 D10 3.14189 0.00000 -0.00001 0.00003 0.00002 3.14191 D11 3.14108 0.00000 0.00001 -0.00006 -0.00005 3.14103 D12 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D13 0.00130 0.00000 -0.00005 0.00004 -0.00001 0.00129 D14 -3.08555 0.00002 0.00026 0.00117 0.00143 -3.08412 D15 3.14247 0.00000 -0.00004 0.00009 0.00006 3.14252 D16 0.05563 0.00002 0.00027 0.00122 0.00149 0.05712 D17 0.00022 0.00000 0.00000 -0.00005 -0.00005 0.00017 D18 3.14210 0.00000 0.00000 -0.00004 -0.00004 3.14206 D19 3.14127 0.00000 0.00000 0.00000 0.00001 3.14128 D20 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D21 -0.00056 0.00000 0.00001 0.00006 0.00007 -0.00049 D22 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D23 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D24 0.00033 0.00000 0.00000 -0.00004 -0.00005 0.00028 D25 1.68518 0.00001 0.00095 0.00440 0.00535 1.69053 D26 -1.49465 0.00000 0.00070 0.00359 0.00429 -1.49036 D27 -0.90071 0.00000 -0.00029 -0.00140 -0.00169 -0.90240 D28 1.19401 0.00000 -0.00028 -0.00137 -0.00165 1.19236 D29 -2.99547 -0.00001 -0.00030 -0.00141 -0.00171 -2.99718 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007836 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-9.358232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.341250 -0.000937 -0.006790 2 6 -1.337950 -0.017640 1.428952 3 5 0.054591 0.009608 -0.412736 4 1 -2.272908 0.001253 -0.557672 5 6 -0.153878 -0.020900 2.199704 6 6 1.368398 0.009164 0.208823 7 1 -2.299445 -0.027687 1.940747 8 6 1.137091 -0.008306 1.626082 9 1 -0.240006 -0.033387 3.282768 10 1 2.375739 0.018570 -0.186825 11 1 2.005494 -0.011452 2.283609 12 6 0.210638 0.024699 -3.746288 13 1 -0.515551 0.772724 -4.071829 14 1 0.149555 -0.083145 -2.658009 15 1 1.219679 0.343607 -4.016947 16 1 -0.012529 -0.939174 -4.208796 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435844 0.000000 3 B 1.453711 2.309054 0.000000 4 H 1.082340 2.195718 2.332023 0.000000 5 C 2.505767 1.412833 2.620922 3.477629 0.000000 6 C 2.718232 2.968797 1.453418 3.721114 2.506359 7 H 2.170657 1.089269 3.328928 2.498727 2.161149 8 C 2.967912 2.482897 2.308441 4.049316 1.412729 9 H 3.469148 2.154614 3.707477 4.345442 1.086555 10 H 3.721398 4.050127 2.332132 4.663448 3.477936 11 H 4.055458 3.450956 3.328174 5.135929 2.161023 12 C 4.048810 5.402132 3.337237 4.041760 5.957330 13 H 4.219582 5.617794 3.781055 4.004095 6.331886 14 H 3.042732 4.349737 2.249194 3.207315 4.867579 15 H 4.770579 6.027420 3.802542 4.927673 6.377012 16 H 4.505845 5.864314 3.913409 4.395956 6.475499 6 7 8 9 10 6 C 0.000000 7 H 4.056352 0.000000 8 C 1.436116 3.450966 0.000000 9 H 3.469569 2.458118 2.154445 0.000000 10 H 1.082294 5.136735 2.195814 4.345445 0.000000 11 H 2.170496 4.318602 1.089256 2.457859 2.498205 12 C 4.121111 6.216561 5.451767 7.043727 4.166231 13 H 4.738805 6.322500 5.983930 7.403772 4.901180 14 H 3.116541 5.210492 4.397074 5.953743 3.327610 15 H 4.241592 6.929373 5.654594 7.453767 4.013970 16 H 4.724581 6.624022 6.019463 7.549551 4.774657 11 12 13 14 15 11 H 0.000000 12 C 6.291461 0.000000 13 H 6.882020 1.092186 0.000000 14 H 5.279132 1.095314 1.781507 0.000000 15 H 6.359291 1.092302 1.788346 1.781571 0.000000 16 H 6.861808 1.092139 1.789522 1.778763 1.789042 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.065136 -1.339303 -0.004792 2 6 -1.498713 -1.258900 0.001536 3 5 0.415277 0.032732 -0.006262 4 1 0.434901 -2.299208 -0.007092 5 6 -2.204745 -0.035132 0.004425 6 6 -0.134791 1.378037 -0.004539 7 1 -2.061482 -2.191527 0.003653 8 6 -1.562520 1.223177 0.001658 9 1 -3.290934 -0.062968 0.008696 10 1 0.314461 2.362684 -0.006653 11 1 -2.172451 2.125649 0.003865 12 6 3.752418 0.009426 0.003455 13 1 4.044050 -0.730213 -0.745381 14 1 2.661655 0.006498 0.103152 15 1 4.079265 1.003729 -0.309046 16 1 4.195065 -0.242134 0.969659 ---------------------------------------------------------- Rotational constants (GHZ): 4.8180952 1.3843735 1.0828327 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7471922809 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.903D-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) = -256.537418419 A.U. after 10 cycles Convg = 0.8615D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456366 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3115913205D-01 E2= -0.6959854203D-01 alpha-beta T2 = 0.1877470740D+00 E2= -0.4468350496D+00 beta-beta T2 = 0.3115913205D-01 E2= -0.6959854203D-01 ANorm= 0.1118063208D+01 E2 = -0.5860321337D+00 EUMP2 = -0.25712345055249D+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= 7.17D-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 0.000024460 -0.000015327 -0.000148816 2 6 0.000039710 -0.000008821 0.000178118 3 5 -0.000114035 0.000114155 0.000187151 4 1 -0.000017069 0.000016114 0.000020559 5 6 0.000001346 0.000001823 -0.000113648 6 6 0.000064092 -0.000013462 -0.000284084 7 1 -0.000021205 0.000000306 -0.000024435 8 6 -0.000058837 -0.000013666 0.000160347 9 1 0.000000403 -0.000000141 0.000014276 10 1 0.000014159 0.000016201 0.000025672 11 1 0.000025543 0.000000608 -0.000016646 12 6 0.000102681 0.000158594 0.000057448 13 1 -0.000007916 0.000006251 -0.000013827 14 1 -0.000065322 -0.000257029 -0.000025383 15 1 0.000012255 0.000006079 -0.000007413 16 1 -0.000000264 -0.000011685 -0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284084 RMS 0.000086567 Internal Forces: Max 0.000343933 RMS 0.000061091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 9 10 Trust test= 1.70D+00 RLast= 8.92D-03 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00169 0.00207 0.00306 0.01325 0.02011 Eigenvalues --- 0.02051 0.02059 0.02075 0.02077 0.02096 Eigenvalues --- 0.02127 0.02158 0.05276 0.10053 0.10076 Eigenvalues --- 0.15273 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16303 0.16858 0.19135 0.21882 Eigenvalues --- 0.22136 0.24297 0.35552 0.35693 0.35700 Eigenvalues --- 0.35904 0.36299 0.36545 0.36988 0.37183 Eigenvalues --- 0.37436 0.38103 0.39341 0.42071 0.42556 Eigenvalues --- 0.46242 0.658211000.000001000.000001000.00000 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=-3.13585647D-06. Quartic linear search produced a step of 2.34588. Iteration 1 RMS(Cart)= 0.00931484 RMS(Int)= 0.00024006 Iteration 2 RMS(Cart)= 0.00007480 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000452 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 2.71335 0.00010 -0.00135 0.00022 -0.00113 2.71222 R2 2.74712 -0.00003 -0.00004 0.00003 0.00000 2.74711 R3 2.04533 0.00000 0.00000 0.00002 0.00001 2.04534 R4 2.66987 -0.00003 -0.00056 0.00002 -0.00054 2.66933 R5 2.74656 -0.00003 -0.00016 0.00003 -0.00013 2.74643 R6 2.05842 0.00001 -0.00034 0.00004 -0.00030 2.05812 R7 2.66967 -0.00002 -0.00074 0.00000 -0.00074 2.66893 R8 2.71387 0.00010 -0.00097 0.00027 -0.00070 2.71316 R9 2.05329 0.00001 -0.00010 0.00005 -0.00005 2.05324 R10 2.04524 0.00000 -0.00004 0.00001 -0.00003 2.04521 R11 2.05839 0.00001 -0.00034 0.00005 -0.00029 2.05810 R12 2.06393 0.00001 -0.00017 0.00005 -0.00012 2.06381 R13 4.25036 0.00000 0.00373 0.00140 0.00513 4.25549 R14 2.06984 -0.00001 -0.00031 0.00001 -0.00030 2.06954 R15 2.06415 0.00001 -0.00016 0.00006 -0.00010 2.06405 R16 2.06384 0.00001 -0.00015 0.00006 -0.00010 2.06375 A1 1.85158 -0.00005 0.00085 -0.00011 0.00074 1.85232 A2 2.10707 0.00000 0.00107 0.00004 0.00111 2.10818 A3 2.32454 0.00005 -0.00192 0.00007 -0.00185 2.32269 A4 2.15011 -0.00002 -0.00025 -0.00005 -0.00029 2.14982 A5 2.41665 0.00010 -0.00132 0.00021 -0.00111 2.41553 A6 2.05771 -0.00002 -0.00003 -0.00008 -0.00011 2.05760 A7 2.07537 0.00004 0.00028 0.00012 0.00040 2.07577 A8 2.14638 0.00004 0.00021 0.00011 0.00032 2.14670 A9 1.85089 -0.00005 0.00062 -0.00013 0.00050 1.85139 A10 2.15077 -0.00002 -0.00011 -0.00004 -0.00015 2.15061 A11 2.06846 -0.00002 -0.00010 -0.00005 -0.00015 2.06831 A12 2.06834 -0.00002 -0.00011 -0.00006 -0.00017 2.06818 A13 2.32540 0.00006 -0.00141 0.00016 -0.00125 2.32415 A14 2.10689 0.00000 0.00079 -0.00003 0.00076 2.10765 A15 2.07533 0.00004 0.00032 0.00012 0.00044 2.07577 A16 2.05709 -0.00002 -0.00021 -0.00008 -0.00029 2.05680 A17 1.89547 0.00015 0.00486 0.00322 0.00807 1.90355 A18 1.97005 -0.00025 -0.00366 -0.00353 -0.00720 1.96285 A19 1.90340 0.00001 0.00041 0.00016 0.00057 1.90397 A20 3.00105 -0.00034 -0.00411 -0.00363 -0.00774 2.99330 A21 1.91814 -0.00001 -0.00017 0.00000 -0.00017 1.91796 A22 1.90335 0.00000 0.00010 -0.00004 0.00006 1.90341 A23 1.92022 -0.00001 -0.00022 0.00000 -0.00023 1.92000 A24 1.89914 0.00000 0.00010 -0.00010 0.00000 1.89914 A25 1.91931 -0.00001 -0.00021 -0.00001 -0.00022 1.91909 D1 0.00066 0.00000 0.00018 -0.00018 0.00000 0.00066 D2 3.14188 0.00000 0.00015 -0.00003 0.00011 3.14200 D3 3.14168 0.00000 0.00006 -0.00008 -0.00001 3.14166 D4 -0.00028 0.00000 0.00003 0.00007 0.00010 -0.00018 D5 -0.00137 0.00000 -0.00015 0.00003 -0.00011 -0.00148 D6 -3.14253 0.00000 -0.00011 -0.00015 -0.00025 -3.14278 D7 3.08561 -0.00002 -0.00359 -0.00261 -0.00622 3.07939 D8 -0.05555 -0.00002 -0.00355 -0.00279 -0.00636 -0.06191 D9 -0.00027 0.00000 -0.00008 0.00014 0.00006 -0.00021 D10 3.14191 0.00000 0.00004 0.00003 0.00007 3.14198 D11 3.14103 0.00000 -0.00012 0.00010 -0.00001 3.14101 D12 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D13 0.00129 0.00000 -0.00002 0.00016 0.00014 0.00142 D14 -3.08412 0.00002 0.00335 0.00273 0.00606 -3.07806 D15 3.14252 0.00000 0.00013 0.00014 0.00028 3.14280 D16 0.05712 0.00002 0.00350 0.00272 0.00620 0.06332 D17 0.00017 0.00000 -0.00013 0.00010 -0.00003 0.00014 D18 3.14206 0.00000 -0.00009 0.00013 0.00004 3.14210 D19 3.14128 0.00000 0.00001 -0.00009 -0.00008 3.14120 D20 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00002 D21 -0.00049 0.00000 0.00016 -0.00021 -0.00005 -0.00054 D22 3.14140 0.00000 0.00003 -0.00019 -0.00017 3.14123 D23 3.14158 0.00000 0.00002 -0.00002 0.00000 3.14157 D24 0.00028 0.00000 -0.00011 -0.00001 -0.00012 0.00016 D25 1.69053 0.00001 0.01254 0.00922 0.02177 1.71230 D26 -1.49036 0.00000 0.01007 0.00739 0.01746 -1.47291 D27 -0.90240 0.00000 -0.00397 -0.00340 -0.00737 -0.90977 D28 1.19236 0.00000 -0.00388 -0.00333 -0.00721 1.18515 D29 -2.99718 -0.00001 -0.00401 -0.00343 -0.00744 -3.00462 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.031682 0.001800 NO RMS Displacement 0.009347 0.001200 NO Predicted change in Energy=-3.084555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.348025 -0.000232 -0.000420 2 6 -1.339036 -0.019413 1.434669 3 5 0.045879 0.012940 -0.412884 4 1 -2.281253 0.001761 -0.548653 5 6 -0.151940 -0.022384 2.200229 6 6 1.361837 0.013319 0.203943 7 1 -2.298405 -0.031648 1.950059 8 6 1.136390 -0.006964 1.621731 9 1 -0.233617 -0.036853 3.283586 10 1 2.367226 0.025010 -0.196542 11 1 2.007535 -0.009986 2.275366 12 6 0.217681 0.022946 -3.747415 13 1 -0.498412 0.779806 -4.074681 14 1 0.148996 -0.088710 -2.660135 15 1 1.231600 0.332115 -4.010829 16 1 -0.012795 -0.936575 -4.215237 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435245 0.000000 3 B 1.453709 2.309218 0.000000 4 H 1.082348 2.195857 2.331116 0.000000 5 C 2.504789 1.412546 2.620828 3.477198 0.000000 6 C 2.717591 2.968243 1.453348 3.720031 2.505584 7 H 2.169925 1.089113 3.328837 2.498995 2.161014 8 C 2.967110 2.482515 2.308521 4.048571 1.412336 9 H 3.468132 2.154240 3.707356 4.345153 1.086528 10 H 3.720509 4.049592 2.331437 4.661853 3.477492 11 H 4.054514 3.450565 3.327959 5.135068 2.160818 12 C 4.061028 5.411021 3.338969 4.059211 5.959291 13 H 4.234372 5.630128 3.780621 4.027003 6.335460 14 H 3.053356 4.357345 2.251911 3.220660 4.870123 15 H 4.779990 6.032013 3.801712 4.943271 6.373154 16 H 4.519321 5.875503 3.919555 4.412506 6.481768 6 7 8 9 10 6 C 0.000000 7 H 4.055652 0.000000 8 C 1.435744 3.450540 0.000000 9 H 3.468745 2.457981 2.153967 0.000000 10 H 1.082281 5.136070 2.195927 4.345054 0.000000 11 H 2.169853 4.318265 1.089101 2.457640 2.498185 12 C 4.113686 6.228553 5.447261 7.045723 4.150813 13 H 4.728071 6.340026 5.978353 7.408181 4.880734 14 H 3.111966 5.219858 4.394998 5.956248 3.317041 15 H 4.228817 6.937250 5.643560 7.449261 3.991584 16 H 4.724518 6.637302 6.021213 7.555833 4.768549 11 12 13 14 15 11 H 0.000000 12 C 6.283196 0.000000 13 H 6.872164 1.092121 0.000000 14 H 5.274422 1.095154 1.781684 0.000000 15 H 6.343134 1.092248 1.788140 1.781432 0.000000 16 H 6.860629 1.092089 1.789286 1.778594 1.788820 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.075494 -1.344324 -0.006873 2 6 -1.507875 -1.254171 0.002224 3 5 0.415286 0.024032 -0.009290 4 1 0.419043 -2.307081 -0.010246 5 6 -2.205023 -0.025654 0.006468 6 6 -0.126053 1.372796 -0.006621 7 1 -2.076813 -2.182861 0.005421 8 6 -1.554439 1.227907 0.002382 9 1 -3.291343 -0.045917 0.012828 10 1 0.330768 2.353937 -0.009826 11 1 -2.157726 2.134646 0.005690 12 6 3.754179 0.006752 0.005216 13 1 4.045960 -0.722768 -0.753331 14 1 2.663961 -0.000824 0.108804 15 1 4.076827 1.005724 -0.296375 16 1 4.201124 -0.254853 0.966705 ---------------------------------------------------------- Rotational constants (GHZ): 4.8196149 1.3834232 1.0823350 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7566753457 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.892D-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) = -256.537516126 A.U. after 12 cycles Convg = 0.4074D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14792781 words. Actual scratch disk usage= 13463634 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3114768180D-01 E2= -0.6958815361D-01 alpha-beta T2 = 0.1876745553D+00 E2= -0.4467627303D+00 beta-beta T2 = 0.3114768180D-01 E2= -0.6958815361D-01 ANorm= 0.1118020536D+01 E2 = -0.5859390376D+00 EUMP2 = -0.25712345516375D+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= 4.18D-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 -0.000043350 -0.000005539 -0.000752359 2 6 -0.000050882 -0.000009408 0.000232156 3 5 -0.000105995 0.000111155 0.000340910 4 1 -0.000098484 0.000009758 0.000121437 5 6 -0.000062446 -0.000003192 0.000263565 6 6 0.000184481 -0.000006420 -0.000649544 7 1 -0.000092763 -0.000000402 0.000062156 8 6 0.000104721 -0.000008070 0.000116270 9 1 -0.000005280 -0.000001694 0.000045994 10 1 0.000072903 0.000009823 0.000098097 11 1 0.000079131 0.000000603 0.000087479 12 6 0.000098135 0.000178498 -0.000051244 13 1 -0.000042572 0.000040973 -0.000003807 14 1 -0.000082957 -0.000276942 0.000095183 15 1 0.000056795 0.000019129 0.000000387 16 1 -0.000011438 -0.000058271 -0.000006680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752359 RMS 0.000178756 Internal Forces: Max 0.000455574 RMS 0.000113598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 9 10 11 Trust test= 1.49D+00 RLast= 3.62D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00120 0.00210 0.00300 0.01041 0.02005 Eigenvalues --- 0.02051 0.02058 0.02074 0.02077 0.02096 Eigenvalues --- 0.02127 0.02158 0.04524 0.10049 0.10075 Eigenvalues --- 0.13682 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16191 0.17319 0.18406 0.21423 Eigenvalues --- 0.22057 0.24597 0.35554 0.35693 0.35700 Eigenvalues --- 0.35882 0.36331 0.36547 0.37022 0.37200 Eigenvalues --- 0.37437 0.38084 0.39339 0.42060 0.42179 Eigenvalues --- 0.46249 0.842591000.000001000.000001000.00000 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=-4.98560545D-06. Quartic linear search produced a step of 0.90066. Iteration 1 RMS(Cart)= 0.01438805 RMS(Int)= 0.00057705 Iteration 2 RMS(Cart)= 0.00018138 RMS(Int)= 0.00004335 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00001314 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001285 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 2.71222 0.00046 -0.00102 0.00048 -0.00053 2.71169 R2 2.74711 0.00006 0.00000 -0.00020 -0.00021 2.74691 R3 2.04534 0.00002 0.00001 -0.00002 -0.00001 2.04533 R4 2.66933 0.00023 -0.00049 -0.00006 -0.00055 2.66877 R5 2.74643 0.00010 -0.00012 -0.00015 -0.00026 2.74616 R6 2.05812 0.00011 -0.00027 0.00002 -0.00025 2.05787 R7 2.66893 0.00028 -0.00067 -0.00003 -0.00070 2.66823 R8 2.71316 0.00036 -0.00063 0.00043 -0.00020 2.71296 R9 2.05324 0.00005 -0.00005 0.00005 0.00000 2.05324 R10 2.04521 0.00003 -0.00002 -0.00002 -0.00004 2.04517 R11 2.05810 0.00012 -0.00026 0.00003 -0.00024 2.05787 R12 2.06381 0.00006 -0.00011 0.00003 -0.00008 2.06373 R13 4.25549 -0.00003 0.00462 -0.00192 0.00270 4.25820 R14 2.06954 0.00009 -0.00027 0.00001 -0.00026 2.06928 R15 2.06405 0.00006 -0.00009 0.00004 -0.00005 2.06400 R16 2.06375 0.00006 -0.00009 0.00004 -0.00004 2.06371 A1 1.85232 -0.00013 0.00067 -0.00048 0.00019 1.85251 A2 2.10818 -0.00009 0.00100 -0.00019 0.00081 2.10899 A3 2.32269 0.00022 -0.00167 0.00067 -0.00100 2.32169 A4 2.14982 0.00002 -0.00027 -0.00002 -0.00028 2.14954 A5 2.41553 0.00023 -0.00100 0.00080 -0.00021 2.41533 A6 2.05760 0.00000 -0.00010 -0.00024 -0.00033 2.05726 A7 2.07577 -0.00002 0.00036 0.00025 0.00061 2.07638 A8 2.14670 -0.00005 0.00029 0.00018 0.00047 2.14716 A9 1.85139 -0.00008 0.00045 -0.00041 0.00004 1.85143 A10 2.15061 0.00000 -0.00014 -0.00008 -0.00021 2.15040 A11 2.06831 0.00002 -0.00014 -0.00008 -0.00022 2.06809 A12 2.06818 0.00003 -0.00015 -0.00010 -0.00025 2.06793 A13 2.32415 0.00016 -0.00113 0.00061 -0.00052 2.32363 A14 2.10765 -0.00008 0.00068 -0.00020 0.00048 2.10812 A15 2.07577 -0.00002 0.00040 0.00023 0.00063 2.07640 A16 2.05680 0.00002 -0.00026 -0.00015 -0.00041 2.05638 A17 1.90355 0.00002 0.00727 0.00443 0.01168 1.91523 A18 1.96285 -0.00026 -0.00648 -0.00539 -0.01189 1.95096 A19 1.90397 -0.00001 0.00051 0.00025 0.00076 1.90472 A20 2.99330 -0.00037 -0.00697 -0.00568 -0.01266 2.98065 A21 1.91796 0.00001 -0.00016 -0.00003 -0.00018 1.91778 A22 1.90341 -0.00001 0.00005 -0.00004 0.00001 1.90342 A23 1.92000 0.00002 -0.00020 -0.00004 -0.00024 1.91976 A24 1.89914 -0.00002 0.00000 -0.00010 -0.00010 1.89904 A25 1.91909 0.00002 -0.00019 -0.00004 -0.00023 1.91886 D1 0.00066 0.00000 0.00000 0.00015 0.00014 0.00080 D2 3.14200 0.00000 0.00010 0.00017 0.00026 3.14226 D3 3.14166 0.00000 -0.00001 0.00002 0.00001 3.14167 D4 -0.00018 0.00000 0.00009 0.00004 0.00012 -0.00006 D5 -0.00148 0.00000 -0.00010 -0.00017 -0.00027 -0.00175 D6 -3.14278 0.00000 -0.00022 -0.00020 -0.00041 -3.14318 D7 3.07939 -0.00002 -0.00560 -0.00416 -0.00982 3.06957 D8 -0.06191 -0.00002 -0.00572 -0.00419 -0.00996 -0.07187 D9 -0.00021 0.00000 0.00005 -0.00004 0.00001 -0.00019 D10 3.14198 0.00000 0.00007 0.00009 0.00015 3.14213 D11 3.14101 0.00000 -0.00001 -0.00008 -0.00009 3.14093 D12 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D13 0.00142 0.00000 0.00012 0.00005 0.00018 0.00160 D14 -3.07806 0.00001 0.00546 0.00390 0.00930 -3.06875 D15 3.14280 0.00000 0.00025 0.00020 0.00046 3.14327 D16 0.06332 0.00001 0.00559 0.00404 0.00959 0.07291 D17 0.00014 0.00000 -0.00003 -0.00011 -0.00013 0.00001 D18 3.14210 0.00000 0.00004 -0.00007 -0.00003 3.14208 D19 3.14120 0.00000 -0.00007 -0.00005 -0.00012 3.14108 D20 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D21 -0.00054 0.00000 -0.00005 0.00010 0.00005 -0.00050 D22 3.14123 0.00000 -0.00015 -0.00002 -0.00019 3.14104 D23 3.14157 0.00000 0.00000 0.00004 0.00004 3.14161 D24 0.00016 0.00000 -0.00011 -0.00008 -0.00020 -0.00004 D25 1.71230 0.00000 0.01961 0.01417 0.03378 1.74608 D26 -1.47291 0.00001 0.01572 0.01144 0.02716 -1.44575 D27 -0.90977 0.00000 -0.00664 -0.00557 -0.01221 -0.92199 D28 1.18515 0.00000 -0.00649 -0.00548 -0.01197 1.17318 D29 -3.00462 -0.00001 -0.00670 -0.00561 -0.01231 -3.01693 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.048578 0.001800 NO RMS Displacement 0.014477 0.001200 NO Predicted change in Energy=-3.825473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.357917 0.000630 0.007711 2 6 -1.339734 -0.022332 1.442374 3 5 0.033112 0.017622 -0.413835 4 1 -2.294186 0.002376 -0.535304 5 6 -0.147808 -0.024838 2.199850 6 6 1.352841 0.019199 0.194546 7 1 -2.295826 -0.037809 1.963456 8 6 1.136543 -0.005177 1.613587 9 1 -0.222477 -0.042269 3.283671 10 1 2.355400 0.034262 -0.212805 11 1 2.012030 -0.007985 2.261185 12 6 0.229605 0.019951 -3.746867 13 1 -0.471139 0.789953 -4.076552 14 1 0.148553 -0.098008 -2.661244 15 1 1.250768 0.314822 -3.998307 16 1 -0.011051 -0.932706 -4.223457 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434962 0.000000 3 B 1.453600 2.309073 0.000000 4 H 1.082344 2.196088 2.330516 0.000000 5 C 2.504093 1.412254 2.620283 3.476887 0.000000 6 C 2.717252 2.967955 1.453208 3.719377 2.505021 7 H 2.169352 1.088980 3.328444 2.499084 2.161026 8 C 2.966682 2.482248 2.308358 4.048171 1.411966 9 H 3.467416 2.153841 3.706813 4.344944 1.086530 10 H 3.720011 4.049300 2.331032 4.660866 3.477131 11 H 4.053980 3.450359 3.327537 5.134584 2.160774 12 C 4.076451 5.421516 3.338819 4.084600 5.958849 13 H 4.253305 5.645600 3.777070 4.060075 6.337321 14 H 3.066350 4.365822 2.253340 3.239856 4.870669 15 H 4.790839 6.035345 3.797296 4.965552 6.363060 16 H 4.537394 5.890316 3.926613 4.437291 6.488590 6 7 8 9 10 6 C 0.000000 7 H 4.055251 0.000000 8 C 1.435638 3.450309 0.000000 9 H 3.468155 2.458000 2.153484 0.000000 10 H 1.082260 5.135680 2.196104 4.344726 0.000000 11 H 2.169393 4.318235 1.088976 2.457575 2.498061 12 C 4.098341 6.244111 5.436693 7.045332 4.124174 13 H 4.707785 6.363675 5.966117 7.411295 4.846538 14 H 3.101545 5.231296 4.388498 5.956742 3.298867 15 H 4.204501 6.945884 5.622171 7.438089 3.953347 16 H 4.720707 6.655744 6.020661 7.562708 4.756096 11 12 13 14 15 11 H 0.000000 12 C 6.266937 0.000000 13 H 6.853447 1.092079 0.000000 14 H 5.264119 1.095017 1.782018 0.000000 15 H 6.313871 1.092221 1.787970 1.781305 0.000000 16 H 6.855548 1.092066 1.789082 1.778399 1.788633 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.090536 -1.352451 -0.010015 2 6 -1.521537 -1.246741 0.003356 3 5 0.415318 0.010285 -0.013846 4 1 0.394263 -2.320136 -0.015015 5 6 -2.204776 -0.010777 0.009555 6 6 -0.111272 1.364722 -0.009773 7 1 -2.100155 -2.169268 0.008218 8 6 -1.541015 1.235430 0.003381 9 1 -3.291232 -0.019156 0.019084 10 1 0.356666 2.340578 -0.014648 11 1 -2.133920 2.148835 0.008283 12 6 3.754058 0.002624 0.007874 13 1 4.045865 -0.711576 -0.765044 14 1 2.664688 -0.012717 0.117868 15 1 4.069538 1.008536 -0.277715 16 1 4.208166 -0.273364 0.961931 ---------------------------------------------------------- Rotational constants (GHZ): 4.8202532 1.3835711 1.0824762 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.7809504153 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.885D-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) = -256.537578430 A.U. after 12 cycles Convg = 0.4749D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14792781 words. Actual scratch disk usage= 13463626 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3114056926D-01 E2= -0.6958320322D-01 alpha-beta T2 = 0.1876252404D+00 E2= -0.4467162272D+00 beta-beta T2 = 0.3114056926D-01 E2= -0.6958320322D-01 ANorm= 0.1117992119D+01 E2 = -0.5858826336D+00 EUMP2 = -0.25712346106356D+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= 5.65D-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 -0.000115810 -0.000002992 -0.001087867 2 6 -0.000159938 0.000001862 0.000122225 3 5 -0.000059669 0.000113418 0.000302813 4 1 -0.000151290 -0.000000088 0.000191746 5 6 -0.000117560 -0.000011639 0.000687753 6 6 0.000248264 0.000005585 -0.000736980 7 1 -0.000134885 -0.000002221 0.000158684 8 6 0.000305050 -0.000006069 -0.000076588 9 1 -0.000010761 -0.000002839 0.000059917 10 1 0.000109477 0.000001181 0.000132727 11 1 0.000103217 0.000000465 0.000192440 12 6 0.000090879 0.000207750 -0.000169865 13 1 -0.000066891 0.000065110 0.000012907 14 1 -0.000105392 -0.000304576 0.000191471 15 1 0.000086315 0.000026074 0.000015009 16 1 -0.000021004 -0.000091020 0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087867 RMS 0.000248624 Internal Forces: Max 0.000666192 RMS 0.000168743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 9 10 11 12 Trust test= 1.54D+00 RLast= 5.61D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00075 0.00204 0.00296 0.00909 0.02004 Eigenvalues --- 0.02051 0.02058 0.02075 0.02078 0.02096 Eigenvalues --- 0.02127 0.02158 0.04218 0.10044 0.10075 Eigenvalues --- 0.12166 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16162 0.17548 0.18158 0.21326 Eigenvalues --- 0.22076 0.25115 0.35581 0.35693 0.35700 Eigenvalues --- 0.35866 0.36299 0.36548 0.37042 0.37210 Eigenvalues --- 0.37437 0.38052 0.39339 0.41980 0.42200 Eigenvalues --- 0.46256 0.940661000.000001000.000001000.00000 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=-6.10555344D-06. Quartic linear search produced a step of 1.13625. Iteration 1 RMS(Cart)= 0.02256030 RMS(Int)= 0.00132411 Iteration 2 RMS(Cart)= 0.00043182 RMS(Int)= 0.00014222 Iteration 3 RMS(Cart)= 0.00003667 RMS(Int)= 0.00003640 Iteration 4 RMS(Cart)= 0.00000381 RMS(Int)= 0.00003381 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 2.71169 0.00067 -0.00061 0.00071 0.00010 2.71178 R2 2.74691 0.00018 -0.00023 -0.00002 -0.00025 2.74665 R3 2.04533 0.00003 -0.00001 0.00000 -0.00001 2.04533 R4 2.66877 0.00047 -0.00063 0.00025 -0.00038 2.66840 R5 2.74616 0.00025 -0.00030 0.00010 -0.00019 2.74597 R6 2.05787 0.00019 -0.00028 0.00016 -0.00013 2.05775 R7 2.66823 0.00055 -0.00079 0.00034 -0.00045 2.66777 R8 2.71296 0.00048 -0.00023 0.00049 0.00026 2.71322 R9 2.05324 0.00006 0.00001 0.00006 0.00007 2.05331 R10 2.04517 0.00005 -0.00005 0.00003 -0.00002 2.04515 R11 2.05787 0.00020 -0.00027 0.00017 -0.00010 2.05776 R12 2.06373 0.00008 -0.00009 0.00007 -0.00002 2.06371 R13 4.25820 -0.00005 0.00307 -0.01170 -0.00864 4.24956 R14 2.06928 0.00017 -0.00030 0.00020 -0.00010 2.06918 R15 2.06400 0.00008 -0.00006 0.00008 0.00003 2.06403 R16 2.06371 0.00008 -0.00005 0.00008 0.00004 2.06374 A1 1.85251 -0.00015 0.00022 -0.00045 -0.00022 1.85229 A2 2.10899 -0.00017 0.00092 -0.00054 0.00037 2.10936 A3 2.32169 0.00032 -0.00114 0.00100 -0.00014 2.32154 A4 2.14954 0.00008 -0.00032 0.00015 -0.00017 2.14937 A5 2.41533 0.00026 -0.00023 0.00064 0.00039 2.41571 A6 2.05726 0.00004 -0.00038 -0.00006 -0.00044 2.05683 A7 2.07638 -0.00012 0.00070 -0.00009 0.00061 2.07699 A8 2.14716 -0.00016 0.00053 -0.00007 0.00046 2.14762 A9 1.85143 -0.00006 0.00004 -0.00025 -0.00019 1.85124 A10 2.15040 0.00003 -0.00024 -0.00002 -0.00026 2.15014 A11 2.06809 0.00007 -0.00025 0.00002 -0.00023 2.06786 A12 2.06793 0.00009 -0.00028 0.00005 -0.00023 2.06770 A13 2.32363 0.00020 -0.00059 0.00066 0.00006 2.32370 A14 2.10812 -0.00014 0.00054 -0.00041 0.00013 2.10825 A15 2.07640 -0.00011 0.00071 -0.00010 0.00062 2.07702 A16 2.05638 0.00008 -0.00047 0.00012 -0.00035 2.05603 A17 1.91523 -0.00008 0.01328 0.00454 0.01776 1.93299 A18 1.95096 -0.00018 -0.01351 -0.00538 -0.01893 1.93204 A19 1.90472 -0.00004 0.00086 0.00009 0.00095 1.90568 A20 2.98065 -0.00041 -0.01438 -0.00665 -0.02103 2.95961 A21 1.91778 0.00004 -0.00021 0.00012 -0.00009 1.91770 A22 1.90342 -0.00003 0.00001 -0.00017 -0.00016 1.90326 A23 1.91976 0.00004 -0.00027 0.00012 -0.00015 1.91961 A24 1.89904 -0.00005 -0.00011 -0.00029 -0.00040 1.89864 A25 1.91886 0.00004 -0.00027 0.00012 -0.00015 1.91871 D1 0.00080 0.00000 0.00016 -0.00018 -0.00005 0.00075 D2 3.14226 0.00000 0.00029 -0.00001 0.00024 3.14249 D3 3.14167 0.00000 0.00001 -0.00010 -0.00009 3.14158 D4 -0.00006 0.00000 0.00014 0.00008 0.00019 0.00013 D5 -0.00175 0.00000 -0.00031 0.00009 -0.00021 -0.00196 D6 -3.14318 0.00000 -0.00046 -0.00012 -0.00054 -3.14372 D7 3.06957 -0.00001 -0.01116 -0.00441 -0.01571 3.05386 D8 -0.07187 -0.00001 -0.01131 -0.00462 -0.01604 -0.08790 D9 -0.00019 0.00000 0.00002 0.00013 0.00016 -0.00004 D10 3.14213 0.00000 0.00017 0.00004 0.00020 3.14233 D11 3.14093 0.00000 -0.00010 0.00010 0.00002 3.14095 D12 0.00006 0.00000 0.00006 0.00002 0.00006 0.00013 D13 0.00160 0.00000 0.00020 0.00007 0.00029 0.00189 D14 -3.06875 0.00001 0.01057 0.00436 0.01479 -3.05396 D15 3.14327 0.00000 0.00053 0.00008 0.00065 3.14392 D16 0.07291 0.00001 0.01089 0.00437 0.01516 0.08807 D17 0.00001 0.00000 -0.00015 0.00008 -0.00006 -0.00005 D18 3.14208 0.00000 -0.00003 0.00010 0.00008 3.14216 D19 3.14108 0.00000 -0.00014 -0.00008 -0.00023 3.14085 D20 -0.00004 0.00000 -0.00002 -0.00006 -0.00010 -0.00014 D21 -0.00050 0.00000 0.00005 -0.00015 -0.00012 -0.00062 D22 3.14104 0.00000 -0.00022 -0.00016 -0.00043 3.14061 D23 3.14161 0.00000 0.00005 0.00001 0.00006 3.14167 D24 -0.00004 0.00000 -0.00023 0.00000 -0.00025 -0.00029 D25 1.74608 -0.00001 0.03838 0.01299 0.05137 1.79745 D26 -1.44575 0.00000 0.03086 0.00992 0.04078 -1.40497 D27 -0.92199 -0.00001 -0.01388 -0.00634 -0.02021 -0.94219 D28 1.17318 -0.00001 -0.01360 -0.00624 -0.01983 1.15334 D29 -3.01693 0.00000 -0.01399 -0.00637 -0.02035 -3.03728 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.073017 0.001800 NO RMS Displacement 0.022805 0.001200 NO Predicted change in Energy=-5.297788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.373749 0.002265 0.018274 2 6 -1.340701 -0.026285 1.452623 3 5 0.012776 0.024802 -0.417167 4 1 -2.315376 0.003794 -0.515392 5 6 -0.141064 -0.028476 2.197451 6 6 1.338703 0.027891 0.177329 7 1 -2.291496 -0.046393 1.983017 8 6 1.137067 -0.002797 1.598543 9 1 -0.204572 -0.050390 3.281938 10 1 2.336904 0.047857 -0.240355 11 1 2.019353 -0.005517 2.236754 12 6 0.248196 0.015281 -3.740378 13 1 -0.430077 0.803679 -4.073535 14 1 0.146648 -0.113055 -2.657712 15 1 1.279590 0.290551 -3.971532 16 1 -0.004708 -0.926824 -4.231423 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435014 0.000000 3 B 1.453467 2.308815 0.000000 4 H 1.082341 2.196356 2.330317 0.000000 5 C 2.503851 1.412056 2.619682 3.476807 0.000000 6 C 2.717232 2.967914 1.453106 3.719238 2.504752 7 H 2.169065 1.088914 3.328005 2.499027 2.161171 8 C 2.966727 2.482172 2.308220 4.048225 1.411725 9 H 3.467168 2.153547 3.706248 4.344898 1.086566 10 H 3.719934 4.049253 2.330958 4.660611 3.476931 11 H 4.053992 3.450399 3.327246 5.134614 2.160896 12 C 4.093694 5.430799 3.331552 4.119777 5.950735 13 H 4.275006 5.661846 3.764544 4.105429 6.332556 14 H 3.079903 4.372024 2.248771 3.265693 4.864416 15 H 4.800194 6.032227 3.782717 4.995089 6.338484 16 H 4.560416 5.907980 3.931214 4.473714 6.492768 6 7 8 9 10 6 C 0.000000 7 H 4.055166 0.000000 8 C 1.435775 3.450328 0.000000 9 H 3.467913 2.458143 2.153155 0.000000 10 H 1.082249 5.135596 2.196297 4.344571 0.000000 11 H 2.169247 4.318503 1.088921 2.457695 2.497951 12 C 4.066668 6.261875 5.412439 7.037203 4.076018 13 H 4.669076 6.392911 5.939597 7.408324 4.787558 14 H 3.078688 5.242648 4.371361 5.950355 3.265996 15 H 4.157587 6.951463 5.579615 7.411599 3.885678 16 H 4.706732 6.680106 6.012153 7.566946 4.728824 11 12 13 14 15 11 H 0.000000 12 C 6.234062 0.000000 13 H 6.817202 1.092070 0.000000 14 H 5.241602 1.094964 1.782572 0.000000 15 H 6.259211 1.092236 1.787922 1.781173 0.000000 16 H 6.839806 1.092085 1.788996 1.778115 1.788566 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.112722 -1.365379 -0.014663 2 6 -1.541638 -1.234709 0.005117 3 5 0.416462 -0.011683 -0.020902 4 1 0.355444 -2.341201 -0.022004 5 6 -2.202867 0.012926 0.014300 6 6 -0.086135 1.351723 -0.014813 7 1 -2.135802 -2.147203 0.012578 8 6 -1.517976 1.247350 0.004898 9 1 -3.289287 0.023436 0.028719 10 1 0.398818 2.319208 -0.022383 11 1 -2.094498 2.171102 0.012187 12 6 3.747843 -0.003887 0.011979 13 1 4.039443 -0.695963 -0.780876 14 1 2.659902 -0.032442 0.132453 15 1 4.050756 1.011828 -0.251737 16 1 4.213889 -0.298498 0.954664 ---------------------------------------------------------- Rotational constants (GHZ): 4.8200106 1.3872123 1.0847372 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8649669085 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.884D-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) = -256.537568699 A.U. after 12 cycles Convg = 0.4963D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14792781 words. Actual scratch disk usage= 13463605 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3114242973D-01 E2= -0.6959024075D-01 alpha-beta T2 = 0.1876181674D+00 E2= -0.4467195827D+00 beta-beta T2 = 0.3114242973D-01 E2= -0.6959024075D-01 ANorm= 0.1117990620D+01 E2 = -0.5859000642D+00 EUMP2 = -0.25712346876296D+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= 5.25D-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 -0.000163965 0.000006709 -0.001135545 2 6 -0.000250105 0.000005001 -0.000089422 3 5 0.000030913 0.000121293 0.000143998 4 1 -0.000164880 -0.000011969 0.000226466 5 6 -0.000152011 -0.000023411 0.001027517 6 6 0.000224663 0.000008556 -0.000528759 7 1 -0.000133895 -0.000003773 0.000234379 8 6 0.000487621 0.000017310 -0.000359272 9 1 -0.000014354 -0.000003630 0.000049631 10 1 0.000114457 -0.000013877 0.000127050 11 1 0.000090344 -0.000001425 0.000267899 12 6 0.000077660 0.000252738 -0.000279883 13 1 -0.000073614 0.000069648 0.000033793 14 1 -0.000135012 -0.000348595 0.000225605 15 1 0.000088923 0.000024560 0.000035611 16 1 -0.000026744 -0.000099134 0.000020933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135545 RMS 0.000282647 Internal Forces: Max 0.000718650 RMS 0.000196635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 13 Trust test= 1.45D+00 RLast= 8.76D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00066 0.00223 0.00292 0.00854 0.02008 Eigenvalues --- 0.02051 0.02058 0.02075 0.02078 0.02096 Eigenvalues --- 0.02127 0.02158 0.04066 0.10038 0.10077 Eigenvalues --- 0.10996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16143 0.17445 0.18302 0.21603 Eigenvalues --- 0.22174 0.25829 0.35628 0.35693 0.35700 Eigenvalues --- 0.35845 0.36279 0.36550 0.37056 0.37221 Eigenvalues --- 0.37438 0.38021 0.39339 0.41941 0.42350 Eigenvalues --- 0.46275 0.913671000.000001000.000001000.00000 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=-4.88680550D-06. Quartic linear search produced a step of 0.59541. Iteration 1 RMS(Cart)= 0.01494268 RMS(Int)= 0.00055130 Iteration 2 RMS(Cart)= 0.00020560 RMS(Int)= 0.00004759 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00002478 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002461 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 2.71178 0.00069 0.00006 0.00095 0.00101 2.71280 R2 2.74665 0.00025 -0.00015 -0.00005 -0.00020 2.74645 R3 2.04533 0.00003 0.00000 -0.00002 -0.00002 2.04531 R4 2.66840 0.00061 -0.00022 0.00043 0.00020 2.66860 R5 2.74597 0.00035 -0.00011 0.00014 0.00003 2.74600 R6 2.05775 0.00023 -0.00008 0.00023 0.00016 2.05790 R7 2.66777 0.00072 -0.00027 0.00059 0.00032 2.66809 R8 2.71322 0.00043 0.00015 0.00055 0.00070 2.71392 R9 2.05331 0.00005 0.00004 0.00004 0.00009 2.05340 R10 2.04515 0.00006 -0.00001 0.00002 0.00001 2.04516 R11 2.05776 0.00023 -0.00006 0.00023 0.00017 2.05793 R12 2.06371 0.00009 -0.00001 0.00009 0.00008 2.06380 R13 4.24956 -0.00003 -0.00514 0.00256 -0.00258 4.24698 R14 2.06918 0.00022 -0.00006 0.00025 0.00019 2.06937 R15 2.06403 0.00008 0.00002 0.00009 0.00011 2.06413 R16 2.06374 0.00008 0.00002 0.00010 0.00012 2.06386 A1 1.85229 -0.00012 -0.00013 -0.00071 -0.00084 1.85145 A2 2.10936 -0.00022 0.00022 -0.00087 -0.00065 2.10870 A3 2.32154 0.00035 -0.00009 0.00158 0.00149 2.32303 A4 2.14937 0.00013 -0.00010 0.00030 0.00020 2.14957 A5 2.41571 0.00018 0.00023 0.00097 0.00118 2.41690 A6 2.05683 0.00008 -0.00026 0.00001 -0.00026 2.05657 A7 2.07699 -0.00021 0.00036 -0.00031 0.00005 2.07704 A8 2.14762 -0.00026 0.00027 -0.00023 0.00004 2.14767 A9 1.85124 0.00001 -0.00011 -0.00037 -0.00047 1.85077 A10 2.15014 0.00006 -0.00016 0.00003 -0.00012 2.15002 A11 2.06786 0.00012 -0.00014 0.00009 -0.00005 2.06781 A12 2.06770 0.00014 -0.00014 0.00014 0.00001 2.06771 A13 2.32370 0.00016 0.00004 0.00093 0.00097 2.32466 A14 2.10825 -0.00017 0.00008 -0.00057 -0.00050 2.10776 A15 2.07702 -0.00020 0.00037 -0.00032 0.00004 2.07706 A16 2.05603 0.00014 -0.00021 0.00029 0.00008 2.05611 A17 1.93299 -0.00019 0.01058 0.00105 0.01159 1.94458 A18 1.93204 0.00001 -0.01127 -0.00210 -0.01339 1.91864 A19 1.90568 -0.00007 0.00057 -0.00006 0.00051 1.90619 A20 2.95961 -0.00047 -0.01252 -0.00380 -0.01633 2.94328 A21 1.91770 0.00006 -0.00005 0.00012 0.00007 1.91777 A22 1.90326 -0.00005 -0.00009 -0.00013 -0.00023 1.90303 A23 1.91961 0.00007 -0.00009 0.00012 0.00003 1.91964 A24 1.89864 -0.00007 -0.00024 -0.00018 -0.00042 1.89822 A25 1.91871 0.00006 -0.00009 0.00013 0.00004 1.91875 D1 0.00075 0.00000 -0.00003 0.00008 0.00004 0.00079 D2 3.14249 0.00000 0.00014 0.00012 0.00023 3.14272 D3 3.14158 0.00000 -0.00005 -0.00004 -0.00009 3.14149 D4 0.00013 0.00000 0.00011 0.00000 0.00010 0.00023 D5 -0.00196 0.00001 -0.00012 0.00008 -0.00003 -0.00199 D6 -3.14372 0.00000 -0.00032 0.00003 -0.00026 -3.14398 D7 3.05386 0.00001 -0.00935 -0.00143 -0.01088 3.04298 D8 -0.08790 0.00001 -0.00955 -0.00148 -0.01110 -0.09901 D9 -0.00004 0.00000 0.00009 -0.00007 0.00003 -0.00001 D10 3.14233 0.00000 0.00012 0.00005 0.00016 3.14249 D11 3.14095 0.00000 0.00001 -0.00006 -0.00004 3.14091 D12 0.00013 0.00000 0.00004 0.00006 0.00009 0.00022 D13 0.00189 -0.00001 0.00017 -0.00022 -0.00004 0.00185 D14 -3.05396 0.00000 0.00881 0.00119 0.00989 -3.04407 D15 3.14392 -0.00001 0.00039 -0.00016 0.00026 3.14418 D16 0.08807 0.00000 0.00902 0.00125 0.01019 0.09826 D17 -0.00005 0.00000 -0.00003 -0.00010 -0.00013 -0.00017 D18 3.14216 0.00000 0.00005 -0.00012 -0.00006 3.14210 D19 3.14085 0.00000 -0.00014 0.00002 -0.00012 3.14072 D20 -0.00014 0.00000 -0.00006 0.00001 -0.00006 -0.00019 D21 -0.00062 0.00000 -0.00007 0.00021 0.00012 -0.00049 D22 3.14061 0.00000 -0.00025 0.00016 -0.00013 3.14047 D23 3.14167 0.00000 0.00003 0.00008 0.00012 3.14179 D24 -0.00029 0.00000 -0.00015 0.00003 -0.00014 -0.00043 D25 1.79745 -0.00002 0.03058 0.00043 0.03101 1.82846 D26 -1.40497 0.00000 0.02428 -0.00053 0.02375 -1.38121 D27 -0.94219 -0.00001 -0.01203 -0.00358 -0.01561 -0.95780 D28 1.15334 -0.00001 -0.01181 -0.00355 -0.01536 1.13799 D29 -3.03728 0.00000 -0.01212 -0.00358 -0.01569 -3.05297 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.042730 0.001800 NO RMS Displacement 0.015068 0.001200 NO Predicted change in Energy=-3.594509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.382817 0.003267 0.026321 2 6 -1.339224 -0.028695 1.460853 3 5 0.000728 0.028522 -0.418003 4 1 -2.328660 0.005083 -0.499810 5 6 -0.134230 -0.031167 2.197181 6 6 1.331180 0.031849 0.166331 7 1 -2.286298 -0.051150 1.997937 8 6 1.139755 -0.002402 1.589249 9 1 -0.190054 -0.055732 3.282079 10 1 2.326540 0.054224 -0.257972 11 1 2.026632 -0.005430 2.221219 12 6 0.263182 0.011598 -3.735601 13 1 -0.403682 0.808951 -4.070618 14 1 0.147042 -0.125324 -2.655358 15 1 1.299951 0.279305 -3.951349 16 1 0.007974 -0.924111 -4.237697 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435550 0.000000 3 B 1.453361 2.308429 0.000000 4 H 1.082329 2.196434 2.330942 0.000000 5 C 2.504554 1.412160 2.619344 3.477154 0.000000 6 C 2.717757 2.968251 1.453121 3.720066 2.505145 7 H 2.169449 1.088996 3.327702 2.498739 2.161364 8 C 2.967516 2.482442 2.308117 4.048967 1.411895 9 H 3.467871 2.153646 3.705956 4.345115 1.086611 10 H 3.720585 4.049576 2.331453 4.661737 3.477134 11 H 4.054874 3.450752 3.327301 5.135434 2.161150 12 C 4.106268 5.438057 3.328006 4.145845 5.946231 13 H 4.288675 5.672218 3.756889 4.135506 6.329590 14 H 3.090049 4.377386 2.247406 3.285193 4.861596 15 H 4.805756 6.029265 3.772983 5.015489 6.321209 16 H 4.579976 5.923697 3.936703 4.505004 6.498095 6 7 8 9 10 6 C 0.000000 7 H 4.055591 0.000000 8 C 1.436146 3.450687 0.000000 9 H 3.468388 2.458309 2.153348 0.000000 10 H 1.082254 5.136001 2.196336 4.344802 0.000000 11 H 2.169703 4.318948 1.089011 2.457977 2.497978 12 C 4.045504 6.275128 5.396537 7.032623 4.043904 13 H 4.643853 6.411815 5.922380 7.406448 4.749736 14 H 3.064117 5.251646 4.360881 5.947406 3.244982 15 H 4.125227 6.954450 5.550068 7.392892 3.839997 16 H 4.696829 6.701409 6.006978 7.572341 4.708620 11 12 13 14 15 11 H 0.000000 12 C 6.212387 0.000000 13 H 6.793884 1.092115 0.000000 14 H 5.227642 1.095062 1.783011 0.000000 15 H 6.221715 1.092293 1.788048 1.781156 0.000000 16 H 6.829096 1.092147 1.789101 1.777976 1.788689 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.127913 -1.374438 -0.017444 2 6 -1.555596 -1.226250 0.006323 3 5 0.416596 -0.026956 -0.025263 4 1 0.327615 -2.356199 -0.026169 5 6 -2.201799 0.029338 0.017198 6 6 -0.068806 1.342676 -0.017931 7 1 -2.160665 -2.131634 0.015437 8 6 -1.502116 1.255616 0.005688 9 1 -3.288016 0.052856 0.034618 10 1 0.427319 2.304471 -0.027132 11 1 -2.067518 2.186310 0.014357 12 6 3.744312 -0.008316 0.014481 13 1 4.035061 -0.689760 -0.787899 14 1 2.657561 -0.046436 0.143635 15 1 4.037143 1.012546 -0.240849 16 1 4.220019 -0.309127 0.950430 ---------------------------------------------------------- Rotational constants (GHZ): 4.8185326 1.3892084 1.0859209 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8865958141 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.892D-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) = -256.537497904 A.U. after 12 cycles Convg = 0.3287D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14792781 words. Actual scratch disk usage= 13463633 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3115150288D-01 E2= -0.6960084306D-01 alpha-beta T2 = 0.1876689555D+00 E2= -0.4467747065D+00 beta-beta T2 = 0.3115150288D-01 E2= -0.6960084306D-01 ANorm= 0.1118021449D+01 E2 = -0.5859763926D+00 EUMP2 = -0.25712347429700D+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= 7.28D-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 -0.000137613 0.000002887 -0.000725378 2 6 -0.000226623 0.000018175 -0.000260223 3 5 0.000112400 0.000124206 -0.000070408 4 1 -0.000109998 -0.000018263 0.000169226 5 6 -0.000131024 -0.000024540 0.000938288 6 6 0.000115530 0.000012105 -0.000087161 7 1 -0.000076630 -0.000004358 0.000209047 8 6 0.000465623 0.000019839 -0.000507091 9 1 -0.000012592 -0.000002276 0.000017058 10 1 0.000069285 -0.000020598 0.000065661 11 1 0.000037795 -0.000002302 0.000230605 12 6 0.000060307 0.000269681 -0.000240287 13 1 -0.000050018 0.000042262 0.000038282 14 1 -0.000149492 -0.000368492 0.000160130 15 1 0.000051523 0.000015861 0.000034419 16 1 -0.000018472 -0.000064188 0.000027830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938288 RMS 0.000231811 Internal Forces: Max 0.000591230 RMS 0.000157789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 13 14 Trust test= 1.54D+00 RLast= 5.74D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00071 0.00213 0.00285 0.00803 0.02013 Eigenvalues --- 0.02051 0.02059 0.02075 0.02078 0.02096 Eigenvalues --- 0.02127 0.02158 0.03885 0.10035 0.10076 Eigenvalues --- 0.10336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16121 0.17245 0.18485 0.21941 Eigenvalues --- 0.22779 0.27309 0.35693 0.35699 0.35716 Eigenvalues --- 0.35814 0.36295 0.36555 0.37061 0.37207 Eigenvalues --- 0.37440 0.37974 0.39340 0.41884 0.43222 Eigenvalues --- 0.46362 0.649781000.000001000.000001000.00000 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=-3.72253455D-06. Quartic linear search produced a step of 0.83295. Iteration 1 RMS(Cart)= 0.01085704 RMS(Int)= 0.00024319 Iteration 2 RMS(Cart)= 0.00011303 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00001504 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 2.71280 0.00043 0.00084 0.00041 0.00125 2.71405 R2 2.74645 0.00021 -0.00017 0.00008 -0.00008 2.74637 R3 2.04531 0.00001 -0.00002 -0.00001 -0.00003 2.04528 R4 2.66860 0.00049 0.00016 0.00040 0.00057 2.66916 R5 2.74600 0.00031 0.00002 0.00025 0.00028 2.74628 R6 2.05790 0.00017 0.00013 0.00018 0.00031 2.05821 R7 2.66809 0.00059 0.00027 0.00056 0.00083 2.66892 R8 2.71392 0.00019 0.00058 0.00001 0.00059 2.71451 R9 2.05340 0.00002 0.00007 -0.00002 0.00005 2.05345 R10 2.04516 0.00004 0.00001 0.00003 0.00004 2.04521 R11 2.05793 0.00016 0.00014 0.00017 0.00031 2.05825 R12 2.06380 0.00005 0.00007 0.00004 0.00011 2.06391 R13 4.24698 -0.00002 -0.00215 -0.00448 -0.00663 4.24035 R14 2.06937 0.00018 0.00015 0.00022 0.00038 2.06975 R15 2.06413 0.00005 0.00009 0.00003 0.00012 2.06425 R16 2.06386 0.00005 0.00010 0.00003 0.00013 2.06399 A1 1.85145 -0.00005 -0.00070 -0.00023 -0.00092 1.85053 A2 2.10870 -0.00018 -0.00054 -0.00067 -0.00122 2.10748 A3 2.32303 0.00023 0.00124 0.00090 0.00214 2.32517 A4 2.14957 0.00013 0.00017 0.00032 0.00049 2.15007 A5 2.41690 0.00004 0.00099 0.00012 0.00110 2.41799 A6 2.05657 0.00008 -0.00021 0.00020 -0.00001 2.05656 A7 2.07704 -0.00021 0.00004 -0.00052 -0.00048 2.07656 A8 2.14767 -0.00025 0.00004 -0.00038 -0.00035 2.14732 A9 1.85077 0.00007 -0.00039 0.00010 -0.00029 1.85048 A10 2.15002 0.00006 -0.00010 0.00007 -0.00003 2.14998 A11 2.06781 0.00011 -0.00004 0.00015 0.00011 2.06792 A12 2.06771 0.00014 0.00001 0.00023 0.00023 2.06795 A13 2.32466 0.00005 0.00081 0.00022 0.00103 2.32569 A14 2.10776 -0.00013 -0.00041 -0.00032 -0.00074 2.10702 A15 2.07706 -0.00020 0.00004 -0.00052 -0.00048 2.07658 A16 2.05611 0.00014 0.00007 0.00045 0.00051 2.05662 A17 1.94458 -0.00022 0.00965 -0.00161 0.00802 1.95260 A18 1.91864 0.00018 -0.01116 0.00152 -0.00965 1.90899 A19 1.90619 -0.00007 0.00042 -0.00025 0.00017 1.90636 A20 2.94328 -0.00050 -0.01360 -0.00137 -0.01497 2.92831 A21 1.91777 0.00005 0.00006 0.00014 0.00020 1.91796 A22 1.90303 -0.00004 -0.00019 -0.00008 -0.00026 1.90277 A23 1.91964 0.00006 0.00002 0.00016 0.00018 1.91982 A24 1.89822 -0.00006 -0.00035 -0.00016 -0.00051 1.89770 A25 1.91875 0.00005 0.00003 0.00018 0.00021 1.91896 D1 0.00079 0.00000 0.00003 -0.00023 -0.00021 0.00059 D2 3.14272 0.00000 0.00019 -0.00014 0.00003 3.14275 D3 3.14149 0.00000 -0.00007 -0.00009 -0.00016 3.14133 D4 0.00023 0.00000 0.00008 0.00001 0.00008 0.00031 D5 -0.00199 0.00001 -0.00003 0.00033 0.00030 -0.00169 D6 -3.14398 0.00000 -0.00021 0.00021 0.00002 -3.14396 D7 3.04298 0.00002 -0.00906 0.00089 -0.00824 3.03474 D8 -0.09901 0.00002 -0.00925 0.00078 -0.00852 -0.10753 D9 -0.00001 0.00000 0.00002 0.00007 0.00010 0.00009 D10 3.14249 0.00000 0.00013 -0.00007 0.00006 3.14255 D11 3.14091 0.00000 -0.00003 0.00012 0.00010 3.14100 D12 0.00022 0.00000 0.00008 -0.00002 0.00005 0.00027 D13 0.00185 -0.00001 -0.00004 -0.00018 -0.00021 0.00164 D14 -3.04407 0.00000 0.00824 -0.00062 0.00755 -3.03651 D15 3.14418 -0.00001 0.00022 -0.00039 -0.00015 3.14402 D16 0.09826 -0.00001 0.00849 -0.00083 0.00761 0.10587 D17 -0.00017 0.00000 -0.00011 0.00011 0.00001 -0.00016 D18 3.14210 0.00000 -0.00005 0.00006 0.00002 3.14211 D19 3.14072 0.00000 -0.00010 0.00006 -0.00005 3.14067 D20 -0.00019 0.00000 -0.00005 0.00000 -0.00005 -0.00024 D21 -0.00049 0.00000 0.00010 -0.00007 0.00002 -0.00048 D22 3.14047 0.00001 -0.00011 0.00010 -0.00003 3.14045 D23 3.14179 0.00000 0.00010 -0.00002 0.00008 3.14187 D24 -0.00043 0.00000 -0.00011 0.00016 0.00004 -0.00039 D25 1.82846 -0.00002 0.02583 -0.00956 0.01625 1.84471 D26 -1.38121 -0.00001 0.01979 -0.00920 0.01059 -1.37062 D27 -0.95780 -0.00001 -0.01300 -0.00137 -0.01437 -0.97217 D28 1.13799 -0.00001 -0.01279 -0.00139 -0.01418 1.12381 D29 -3.05297 0.00000 -0.01307 -0.00131 -0.01438 -3.06735 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.032873 0.001800 NO RMS Displacement 0.010928 0.001200 NO Predicted change in Energy=-3.248485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.389415 0.004914 0.030648 2 6 -1.338128 -0.028818 1.465549 3 5 -0.007889 0.030650 -0.419748 4 1 -2.338680 0.007584 -0.489246 5 6 -0.129314 -0.032481 2.196164 6 6 1.325906 0.032947 0.157288 7 1 -2.282465 -0.051751 2.007738 8 6 1.141890 -0.003147 1.581454 9 1 -0.179747 -0.058448 3.281321 10 1 2.319372 0.055708 -0.271466 11 1 2.031878 -0.007123 2.209316 12 6 0.273560 0.009160 -3.730179 13 1 -0.391757 0.807627 -4.065803 14 1 0.146973 -0.136480 -2.652048 15 1 1.311964 0.280681 -3.933242 16 1 0.025420 -0.923475 -4.241600 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436214 0.000000 3 B 1.453318 2.308120 0.000000 4 H 1.082313 2.196282 2.331941 0.000000 5 C 2.505736 1.412460 2.619490 3.477691 0.000000 6 C 2.718417 2.968575 1.453267 3.721269 2.505786 7 H 2.170170 1.089159 3.327638 2.498321 2.161466 8 C 2.968597 2.482857 2.308234 4.049973 1.412334 9 H 3.469032 2.154008 3.706128 4.345403 1.086638 10 H 3.721417 4.049897 2.332114 4.663389 3.477504 11 H 4.056105 3.451173 3.327771 5.136559 2.161381 12 C 4.112094 5.440089 3.322443 4.162625 5.940167 13 H 4.291920 5.673721 3.747634 4.149981 6.323519 14 H 3.094727 4.378553 2.243898 3.298021 4.857192 15 H 4.804780 6.022102 3.761537 5.026221 6.304361 16 H 4.595189 5.935590 3.939292 4.531667 6.500971 6 7 8 9 10 6 C 0.000000 7 H 4.056067 0.000000 8 C 1.436459 3.451128 0.000000 9 H 3.469139 2.458349 2.153910 0.000000 10 H 1.082276 5.136460 2.196188 4.345218 0.000000 11 H 2.170443 4.319280 1.089177 2.458275 2.498175 12 C 4.027455 6.281772 5.382155 7.026463 4.018732 13 H 4.624391 6.418817 5.907702 7.401031 4.723621 14 H 3.051387 5.255755 4.350883 5.942870 3.228533 15 H 4.098048 6.951667 5.524614 7.374966 3.804482 16 H 4.685747 6.718665 6.000123 7.575270 4.688601 11 12 13 14 15 11 H 0.000000 12 C 6.194316 0.000000 13 H 6.776057 1.092172 0.000000 14 H 5.215599 1.095263 1.783331 0.000000 15 H 6.191294 1.092356 1.788270 1.781203 0.000000 16 H 6.817617 1.092215 1.789317 1.777867 1.788930 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.137817 -1.381004 -0.018886 2 6 -1.564761 -1.220160 0.006999 3 5 0.417275 -0.037901 -0.027807 4 1 0.307816 -2.367272 -0.028271 5 6 -2.200610 0.041029 0.018813 6 6 -0.055833 1.336176 -0.019773 7 1 -2.177856 -2.120316 0.017071 8 6 -1.490120 1.261574 0.006120 9 1 -3.286589 0.073711 0.037930 10 1 0.447926 2.294011 -0.029830 11 1 -2.047952 2.197010 0.015572 12 6 3.739325 -0.011376 0.015883 13 1 4.028247 -0.692623 -0.787403 14 1 2.653726 -0.056331 0.153924 15 1 4.023148 1.011006 -0.243772 16 1 4.224059 -0.307126 0.948888 ---------------------------------------------------------- Rotational constants (GHZ): 4.8167081 1.3920268 1.0875758 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.9133345310 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.905D-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) = -256.537390003 A.U. after 12 cycles Convg = 0.4510D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14789064 words. Actual scratch disk usage= 13460011 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3116509088D-01 E2= -0.6961570145D-01 alpha-beta T2 = 0.1877467897D+00 E2= -0.4468576809D+00 beta-beta T2 = 0.3116509088D-01 E2= -0.6961570145D-01 ANorm= 0.1118068411D+01 E2 = -0.5860890838D+00 EUMP2 = -0.25712347908656D+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= 6.11D-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 -0.000066565 0.000006721 -0.000155751 2 6 -0.000125309 0.000013997 -0.000296906 3 5 0.000183823 0.000123305 -0.000238898 4 1 -0.000027325 -0.000018251 0.000061816 5 6 -0.000078938 -0.000015784 0.000526901 6 6 -0.000021299 0.000003781 0.000356717 7 1 -0.000003968 -0.000002178 0.000113383 8 6 0.000294136 0.000024104 -0.000454810 9 1 -0.000006798 0.000000171 -0.000015223 10 1 0.000005813 -0.000021341 -0.000012959 11 1 -0.000020329 -0.000002235 0.000120489 12 6 0.000036176 0.000278382 -0.000121293 13 1 -0.000015976 0.000005536 0.000029415 14 1 -0.000150712 -0.000386020 0.000036806 15 1 0.000002225 0.000006063 0.000020969 16 1 -0.000004955 -0.000016250 0.000029346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526901 RMS 0.000161223 Internal Forces: Max 0.000532150 RMS 0.000105180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.47D+00 RLast= 4.11D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00073 0.00212 0.00258 0.00763 0.02013 Eigenvalues --- 0.02051 0.02059 0.02075 0.02079 0.02096 Eigenvalues --- 0.02127 0.02158 0.03669 0.09450 0.10037 Eigenvalues --- 0.10094 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16024 0.16096 0.16955 0.18516 0.22009 Eigenvalues --- 0.23683 0.25867 0.35662 0.35693 0.35700 Eigenvalues --- 0.35907 0.36532 0.36602 0.36970 0.37181 Eigenvalues --- 0.37436 0.38070 0.39339 0.41867 0.44198 Eigenvalues --- 0.46199 0.572821000.000001000.000001000.00000 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=-3.65206953D-06. Quartic linear search produced a step of 0.78010. Iteration 1 RMS(Cart)= 0.00961390 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00008324 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000756 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 2.71405 0.00007 0.00098 0.00007 0.00105 2.71510 R2 2.74637 0.00011 -0.00006 0.00013 0.00007 2.74644 R3 2.04528 -0.00001 -0.00002 0.00000 -0.00002 2.04525 R4 2.66916 0.00022 0.00044 0.00026 0.00071 2.66987 R5 2.74628 0.00017 0.00022 0.00027 0.00049 2.74677 R6 2.05821 0.00006 0.00024 0.00011 0.00035 2.05856 R7 2.66892 0.00028 0.00065 0.00039 0.00104 2.66996 R8 2.71451 -0.00009 0.00046 -0.00025 0.00021 2.71473 R9 2.05345 -0.00001 0.00004 -0.00003 0.00001 2.05345 R10 2.04521 0.00001 0.00003 0.00004 0.00007 2.04527 R11 2.05825 0.00005 0.00024 0.00010 0.00034 2.05859 R12 2.06391 0.00000 0.00008 0.00001 0.00010 2.06400 R13 4.24035 0.00000 -0.00517 -0.00376 -0.00893 4.23143 R14 2.06975 0.00008 0.00030 0.00016 0.00046 2.07020 R15 2.06425 0.00000 0.00009 0.00000 0.00009 2.06434 R16 2.06399 0.00000 0.00010 0.00000 0.00010 2.06409 A1 1.85053 0.00002 -0.00072 0.00006 -0.00065 1.84987 A2 2.10748 -0.00008 -0.00095 -0.00037 -0.00132 2.10617 A3 2.32517 0.00006 0.00167 0.00030 0.00197 2.32714 A4 2.15007 0.00008 0.00038 0.00024 0.00062 2.15069 A5 2.41799 -0.00010 0.00085 -0.00036 0.00049 2.41849 A6 2.05656 0.00006 -0.00001 0.00021 0.00020 2.05676 A7 2.07656 -0.00014 -0.00038 -0.00045 -0.00083 2.07573 A8 2.14732 -0.00015 -0.00027 -0.00031 -0.00058 2.14673 A9 1.85048 0.00011 -0.00022 0.00034 0.00012 1.85060 A10 2.14998 0.00004 -0.00002 0.00003 0.00000 2.14999 A11 2.06792 0.00007 0.00009 0.00013 0.00022 2.06814 A12 2.06795 0.00008 0.00018 0.00019 0.00037 2.06831 A13 2.32569 -0.00006 0.00080 -0.00026 0.00054 2.32623 A14 2.10702 -0.00004 -0.00058 -0.00008 -0.00066 2.10635 A15 2.07658 -0.00013 -0.00037 -0.00043 -0.00081 2.07577 A16 2.05662 0.00009 0.00040 0.00041 0.00081 2.05743 A17 1.95260 -0.00023 0.00625 -0.00132 0.00492 1.95752 A18 1.90899 0.00033 -0.00753 0.00169 -0.00585 1.90315 A19 1.90636 -0.00004 0.00014 -0.00018 -0.00005 1.90631 A20 2.92831 -0.00053 -0.01168 -0.00269 -0.01436 2.91395 A21 1.91796 0.00003 0.00015 0.00011 0.00027 1.91823 A22 1.90277 -0.00001 -0.00021 -0.00003 -0.00024 1.90253 A23 1.91982 0.00003 0.00014 0.00013 0.00028 1.92009 A24 1.89770 -0.00004 -0.00040 -0.00021 -0.00061 1.89709 A25 1.91896 0.00003 0.00017 0.00017 0.00033 1.91929 D1 0.00059 0.00000 -0.00016 0.00005 -0.00012 0.00047 D2 3.14275 0.00000 0.00003 0.00000 0.00001 3.14277 D3 3.14133 0.00000 -0.00013 -0.00002 -0.00014 3.14118 D4 0.00031 0.00000 0.00006 -0.00007 -0.00002 0.00029 D5 -0.00169 0.00001 0.00023 0.00018 0.00042 -0.00127 D6 -3.14396 0.00000 0.00001 0.00024 0.00026 -3.14370 D7 3.03474 0.00003 -0.00643 0.00038 -0.00608 3.02866 D8 -0.10753 0.00002 -0.00665 0.00044 -0.00623 -0.11376 D9 0.00009 0.00000 0.00008 -0.00010 -0.00002 0.00007 D10 3.14255 0.00000 0.00004 -0.00003 0.00001 3.14256 D11 3.14100 0.00000 0.00008 -0.00007 0.00001 3.14101 D12 0.00027 0.00000 0.00004 0.00000 0.00004 0.00031 D13 0.00164 -0.00001 -0.00016 -0.00030 -0.00046 0.00118 D14 -3.03651 -0.00001 0.00589 -0.00038 0.00549 -3.03103 D15 3.14402 -0.00001 -0.00012 -0.00036 -0.00047 3.14355 D16 0.10587 -0.00001 0.00594 -0.00044 0.00547 0.11135 D17 -0.00016 0.00000 0.00001 -0.00005 -0.00003 -0.00019 D18 3.14211 0.00000 0.00001 -0.00008 -0.00006 3.14205 D19 3.14067 0.00000 -0.00004 0.00009 0.00004 3.14071 D20 -0.00024 0.00000 -0.00004 0.00005 0.00001 -0.00023 D21 -0.00048 0.00000 0.00001 0.00019 0.00020 -0.00027 D22 3.14045 0.00001 -0.00002 0.00025 0.00021 3.14066 D23 3.14187 0.00000 0.00007 0.00006 0.00013 3.14200 D24 -0.00039 0.00000 0.00003 0.00011 0.00014 -0.00026 D25 1.84471 -0.00002 0.01268 -0.01122 0.00145 1.84616 D26 -1.37062 -0.00003 0.00826 -0.01116 -0.00289 -1.37351 D27 -0.97217 -0.00001 -0.01121 -0.00275 -0.01395 -0.98612 D28 1.12381 -0.00001 -0.01106 -0.00274 -0.01380 1.11001 D29 -3.06735 0.00000 -0.01122 -0.00268 -0.01390 -3.08125 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.040467 0.001800 NO RMS Displacement 0.009631 0.001200 NO Predicted change in Energy=-2.946805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.393094 0.007338 0.032462 2 6 -1.337064 -0.026819 1.467734 3 5 -0.012705 0.031108 -0.421631 4 1 -2.344750 0.011623 -0.483009 5 6 -0.125966 -0.032610 2.195267 6 6 1.323153 0.030879 0.151275 7 1 -2.279676 -0.048345 2.013342 8 6 1.143747 -0.005184 1.576145 9 1 -0.173271 -0.058759 3.280564 10 1 2.315561 0.051920 -0.280100 11 1 2.035431 -0.010794 2.201897 12 6 0.279743 0.007761 -3.724273 13 1 -0.394456 0.799071 -4.059290 14 1 0.147146 -0.147394 -2.647948 15 1 1.315782 0.295354 -3.917302 16 1 0.048624 -0.924969 -4.243553 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436771 0.000000 3 B 1.453355 2.308026 0.000000 4 H 1.082302 2.195975 2.332933 0.000000 5 C 2.506978 1.412833 2.620124 3.478236 0.000000 6 C 2.718947 2.968695 1.453527 3.722392 2.506368 7 H 2.170948 1.089344 3.327847 2.497919 2.161438 8 C 2.969625 2.483272 2.308638 4.050926 1.412882 9 H 3.470231 2.154480 3.706765 4.345659 1.086641 10 H 3.722070 4.050036 2.332657 4.664900 3.477879 11 H 4.057285 3.451517 3.328591 5.137626 2.161517 12 C 4.112353 5.438032 3.315647 4.170584 5.933565 13 H 4.285622 5.667327 3.737387 4.148916 6.315320 14 H 3.095299 4.376785 2.239174 3.304813 4.852267 15 H 4.798083 6.011655 3.748922 5.027361 6.288855 16 H 4.607825 5.945217 3.940169 4.554902 6.502707 6 7 8 9 10 6 C 0.000000 7 H 4.056347 0.000000 8 C 1.436572 3.451497 0.000000 9 H 3.469837 2.458231 2.154635 0.000000 10 H 1.082313 5.136744 2.195918 4.345672 0.000000 11 H 2.171204 4.319388 1.089357 2.458493 2.498543 12 C 4.013616 6.282834 5.370391 7.019785 4.001104 13 H 4.611850 6.414751 5.896696 7.393122 4.710064 14 H 3.041451 5.256130 4.342395 5.937825 3.216901 15 H 4.077170 6.943917 5.504350 7.358800 3.779954 16 H 4.674675 6.733364 5.992844 7.577064 4.669291 11 12 13 14 15 11 H 0.000000 12 C 6.180799 0.000000 13 H 6.764813 1.092223 0.000000 14 H 5.206272 1.095505 1.783540 0.000000 15 H 6.168972 1.092404 1.788520 1.781290 0.000000 16 H 6.806390 1.092269 1.789576 1.777719 1.789222 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.142839 -1.385037 -0.019170 2 6 -1.569447 -1.216500 0.007238 3 5 0.418559 -0.044521 -0.028567 4 1 0.296204 -2.374243 -0.028615 5 6 -2.199495 0.048013 0.019185 6 6 -0.047497 1.332237 -0.020231 7 1 -2.187628 -2.113391 0.017599 8 6 -1.482264 1.265241 0.006134 9 1 -3.285295 0.086059 0.038710 10 1 0.460721 2.287754 -0.030338 11 1 -2.035969 2.203333 0.015761 12 6 3.733754 -0.013098 0.016198 13 1 4.019752 -0.705180 -0.778898 14 1 2.649366 -0.061821 0.164047 15 1 4.009502 1.006817 -0.261440 16 1 4.227283 -0.291868 0.949884 ---------------------------------------------------------- Rotational constants (GHZ): 4.8151761 1.3951942 1.0894393 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.9465321632 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.917D-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) = -256.537281928 A.U. after 11 cycles Convg = 0.6652D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456373 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3117880509D-01 E2= -0.6963064036D-01 alpha-beta T2 = 0.1878241670D+00 E2= -0.4469404930D+00 beta-beta T2 = 0.3117880509D-01 E2= -0.6963064036D-01 ANorm= 0.1118115279D+01 E2 = -0.5862017738D+00 EUMP2 = -0.25712348370216D+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= 5.87D-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 0.000019111 0.000006337 0.000342583 2 6 0.000017156 0.000014299 -0.000195586 3 5 0.000239418 0.000117409 -0.000280042 4 1 0.000051642 -0.000015258 -0.000051436 5 6 -0.000015475 -0.000000773 -0.000041615 6 6 -0.000144167 0.000005000 0.000633369 7 1 0.000058376 0.000000062 -0.000015854 8 6 0.000037908 0.000009260 -0.000231030 9 1 0.000000918 0.000002384 -0.000036635 10 1 -0.000051101 -0.000015223 -0.000075479 11 1 -0.000063535 -0.000000572 -0.000021952 12 6 0.000009694 0.000280961 0.000038881 13 1 0.000019005 -0.000028773 0.000012006 14 1 -0.000144309 -0.000402220 -0.000097097 15 1 -0.000042915 -0.000003013 -0.000002086 16 1 0.000008273 0.000030120 0.000021974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633369 RMS 0.000150397 Internal Forces: Max 0.000564910 RMS 0.000108591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.57D+00 RLast= 3.29D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00069 0.00169 0.00247 0.00729 0.02011 Eigenvalues --- 0.02051 0.02059 0.02075 0.02079 0.02096 Eigenvalues --- 0.02127 0.02158 0.03387 0.07824 0.10039 Eigenvalues --- 0.10094 0.15365 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16040 0.16239 0.18699 0.19366 Eigenvalues --- 0.22084 0.25409 0.35665 0.35694 0.35700 Eigenvalues --- 0.35883 0.36412 0.36548 0.37046 0.37221 Eigenvalues --- 0.37436 0.38090 0.39341 0.41982 0.42778 Eigenvalues --- 0.46189 0.907091000.000001000.000001000.00000 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=-5.17068917D-06. Quartic linear search produced a step of 1.19766. Iteration 1 RMS(Cart)= 0.01791048 RMS(Int)= 0.00038045 Iteration 2 RMS(Cart)= 0.00032857 RMS(Int)= 0.00003159 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000890 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000854 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 2.71510 -0.00026 0.00126 -0.00005 0.00121 2.71631 R2 2.74644 -0.00003 0.00008 0.00011 0.00020 2.74664 R3 2.04525 -0.00002 -0.00003 0.00000 -0.00002 2.04523 R4 2.66987 -0.00011 0.00084 0.00014 0.00099 2.67085 R5 2.74677 -0.00001 0.00059 0.00026 0.00085 2.74762 R6 2.05856 -0.00006 0.00042 0.00006 0.00048 2.05904 R7 2.66996 -0.00009 0.00124 0.00027 0.00151 2.67147 R8 2.71473 -0.00029 0.00026 -0.00036 -0.00011 2.71462 R9 2.05345 -0.00004 0.00001 -0.00003 -0.00003 2.05343 R10 2.04527 -0.00002 0.00008 0.00004 0.00012 2.04539 R11 2.05859 -0.00006 0.00041 0.00005 0.00045 2.05904 R12 2.06400 -0.00004 0.00012 -0.00001 0.00011 2.06411 R13 4.23143 0.00003 -0.01069 -0.00413 -0.01483 4.21660 R14 2.07020 -0.00003 0.00055 0.00014 0.00068 2.07089 R15 2.06434 -0.00004 0.00011 -0.00002 0.00009 2.06443 R16 2.06409 -0.00004 0.00012 -0.00001 0.00011 2.06420 A1 1.84987 0.00008 -0.00078 0.00016 -0.00061 1.84926 A2 2.10617 0.00003 -0.00158 -0.00022 -0.00179 2.10437 A3 2.32714 -0.00011 0.00236 0.00005 0.00241 2.32955 A4 2.15069 0.00001 0.00075 0.00019 0.00094 2.15163 A5 2.41849 -0.00018 0.00059 -0.00053 0.00005 2.41853 A6 2.05676 0.00001 0.00024 0.00015 0.00040 2.05716 A7 2.07573 -0.00002 -0.00099 -0.00035 -0.00134 2.07440 A8 2.14673 0.00000 -0.00070 -0.00024 -0.00094 2.14580 A9 1.85060 0.00010 0.00014 0.00044 0.00059 1.85119 A10 2.14999 0.00000 0.00000 -0.00003 -0.00003 2.14996 A11 2.06814 0.00000 0.00026 0.00009 0.00035 2.06849 A12 2.06831 0.00000 0.00044 0.00014 0.00059 2.06890 A13 2.32623 -0.00014 0.00065 -0.00049 0.00016 2.32639 A14 2.10635 0.00004 -0.00079 0.00005 -0.00075 2.10561 A15 2.07577 -0.00002 -0.00097 -0.00033 -0.00130 2.07447 A16 2.05743 0.00002 0.00096 0.00036 0.00133 2.05875 A17 1.95752 -0.00024 0.00589 0.00008 0.00594 1.96346 A18 1.90315 0.00042 -0.00700 0.00034 -0.00668 1.89647 A19 1.90631 -0.00001 -0.00006 -0.00008 -0.00014 1.90618 A20 2.91395 -0.00056 -0.01720 -0.00721 -0.02441 2.88954 A21 1.91823 -0.00001 0.00032 0.00008 0.00040 1.91864 A22 1.90253 0.00002 -0.00028 0.00004 -0.00024 1.90229 A23 1.92009 0.00000 0.00033 0.00010 0.00043 1.92052 A24 1.89709 -0.00001 -0.00073 -0.00030 -0.00104 1.89606 A25 1.91929 0.00000 0.00040 0.00015 0.00055 1.91984 D1 0.00047 0.00000 -0.00014 -0.00021 -0.00035 0.00012 D2 3.14277 0.00000 0.00001 -0.00018 -0.00018 3.14259 D3 3.14118 0.00000 -0.00017 -0.00007 -0.00024 3.14094 D4 0.00029 0.00000 -0.00002 -0.00004 -0.00007 0.00023 D5 -0.00127 0.00000 0.00050 0.00025 0.00075 -0.00052 D6 -3.14370 0.00000 0.00032 0.00022 0.00055 -3.14315 D7 3.02866 0.00003 -0.00728 -0.00135 -0.00867 3.02000 D8 -0.11376 0.00003 -0.00746 -0.00138 -0.00887 -0.12263 D9 0.00007 0.00000 -0.00002 0.00007 0.00005 0.00012 D10 3.14256 0.00000 0.00001 -0.00007 -0.00007 3.14249 D11 3.14101 0.00000 0.00001 0.00009 0.00010 3.14112 D12 0.00031 0.00000 0.00005 -0.00005 -0.00001 0.00030 D13 0.00118 0.00000 -0.00055 -0.00010 -0.00065 0.00053 D14 -3.03103 0.00000 0.00657 0.00148 0.00802 -3.02301 D15 3.14355 -0.00001 -0.00056 -0.00029 -0.00084 3.14271 D16 0.11135 -0.00001 0.00656 0.00129 0.00782 0.11917 D17 -0.00019 0.00000 -0.00004 0.00012 0.00009 -0.00011 D18 3.14205 0.00000 -0.00008 0.00010 0.00003 3.14208 D19 3.14071 0.00000 0.00005 0.00003 0.00008 3.14080 D20 -0.00023 0.00000 0.00002 0.00001 0.00003 -0.00020 D21 -0.00027 0.00000 0.00024 -0.00011 0.00013 -0.00014 D22 3.14066 0.00001 0.00026 0.00005 0.00030 3.14095 D23 3.14200 0.00000 0.00015 -0.00002 0.00013 3.14213 D24 -0.00026 0.00000 0.00016 0.00014 0.00030 0.00004 D25 1.84616 -0.00003 0.00174 -0.01195 -0.01021 1.83594 D26 -1.37351 -0.00003 -0.00346 -0.01313 -0.01659 -1.39010 D27 -0.98612 -0.00001 -0.01671 -0.00685 -0.02356 -1.00969 D28 1.11001 -0.00001 -0.01653 -0.00677 -0.02330 1.08671 D29 -3.08125 0.00000 -0.01664 -0.00674 -0.02339 -3.10464 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.080033 0.001800 NO RMS Displacement 0.017914 0.001200 NO Predicted change in Energy=-4.486204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.397984 0.012559 0.033137 2 6 -1.336603 -0.021105 1.468843 3 5 -0.018869 0.030879 -0.425392 4 1 -2.352475 0.020288 -0.476998 5 6 -0.123009 -0.031545 2.193173 6 6 1.319242 0.025156 0.143356 7 1 -2.277211 -0.038586 2.018543 8 6 1.145156 -0.009599 1.568860 9 1 -0.166929 -0.057044 3.278612 10 1 2.310454 0.041637 -0.291117 11 1 2.038571 -0.018676 2.192517 12 6 0.285222 0.006546 -3.715170 13 1 -0.412722 0.777833 -4.048435 14 1 0.146658 -0.165863 -2.641857 15 1 1.312735 0.332046 -3.893252 16 1 0.091976 -0.928006 -4.246634 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437412 0.000000 3 B 1.453459 2.308084 0.000000 4 H 1.082289 2.195451 2.334200 0.000000 5 C 2.508637 1.413355 2.621378 3.478938 0.000000 6 C 2.719490 2.968598 1.453977 3.723757 2.507001 7 H 2.171979 1.089596 3.328326 2.497369 2.161280 8 C 2.970942 2.483800 2.309467 4.052141 1.413680 9 H 3.471808 2.155155 3.708005 4.345940 1.086627 10 H 3.722700 4.049990 2.333214 4.666681 3.478332 11 H 4.058794 3.451885 3.330010 5.138979 2.161619 12 C 4.108896 5.431858 3.303892 4.176529 5.922552 13 H 4.267976 5.650860 3.720148 4.134208 6.300531 14 H 3.094083 4.372514 2.231328 3.311636 4.844407 15 H 4.781904 5.991309 3.726919 5.020135 6.264035 16 H 4.628292 5.960704 3.941274 4.591815 6.505457 6 7 8 9 10 6 C 0.000000 7 H 4.056460 0.000000 8 C 1.436516 3.451906 0.000000 9 H 3.470633 2.457927 2.155706 0.000000 10 H 1.082376 5.136890 2.195463 4.346278 0.000000 11 H 2.172192 4.319333 1.089597 2.458720 2.499199 12 C 3.994718 6.280411 5.353571 7.008671 3.978308 13 H 4.597536 6.399303 5.882265 7.378553 4.698415 14 H 3.028012 5.254586 4.330307 5.929767 3.201726 15 H 4.048262 6.926356 5.475352 7.333242 3.749021 16 H 4.656899 6.756964 5.981023 7.579904 4.637668 11 12 13 14 15 11 H 0.000000 12 C 6.162438 0.000000 13 H 6.752240 1.092280 0.000000 14 H 5.193474 1.095867 1.783796 0.000000 15 H 6.138928 1.092450 1.788857 1.781471 0.000000 16 H 6.788135 1.092330 1.789941 1.777402 1.789654 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.147508 1.389517 -0.018670 2 6 1.573731 1.212391 0.007164 3 5 -0.421091 0.051928 -0.028365 4 1 -0.283847 2.382089 -0.027703 5 6 2.197650 -0.055742 0.018833 6 6 0.037665 -1.327754 -0.019989 7 1 2.197752 2.105538 0.017425 8 6 1.472759 -1.269356 0.005962 9 1 3.283220 -0.099625 0.038016 10 1 -0.475593 -2.280650 -0.029679 11 1 2.022207 -2.210226 0.015434 12 6 -3.724480 0.014909 0.015854 13 1 -4.004845 0.734492 -0.756590 14 1 -2.642468 0.066915 0.181599 15 1 -3.986971 -0.996107 -0.304133 16 1 -4.232992 0.254143 0.952533 ---------------------------------------------------------- Rotational constants (GHZ): 4.8135682 1.4005161 1.0925989 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 240.0151631856 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.932D-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) = -256.537138250 A.U. after 17 cycles Convg = 0.5683D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456373 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3119723912D-01 E2= -0.6965176076D-01 alpha-beta T2 = 0.1879232273D+00 E2= -0.4470491186D+00 beta-beta T2 = 0.3119723912D-01 E2= -0.6965176076D-01 ANorm= 0.1118176062D+01 E2 = -0.5863526401D+00 EUMP2 = -0.25712349089048D+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= 8.09D-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 0.000135662 0.000015344 0.000922096 2 6 0.000227202 -0.000003754 0.000036152 3 5 0.000313097 0.000109312 -0.000227212 4 1 0.000149265 -0.000007153 -0.000202723 5 6 0.000078478 0.000022074 -0.000890452 6 6 -0.000290161 0.000003281 0.000844573 7 1 0.000128581 0.000003605 -0.000206700 8 6 -0.000360800 -0.000002402 0.000199782 9 1 0.000012632 0.000004965 -0.000055192 10 1 -0.000117757 -0.000003754 -0.000139795 11 1 -0.000105352 0.000001844 -0.000229554 12 6 -0.000028953 0.000283516 0.000282376 13 1 0.000064938 -0.000066678 -0.000017972 14 1 -0.000132920 -0.000432227 -0.000278826 15 1 -0.000095887 -0.000016423 -0.000041436 16 1 0.000021974 0.000088450 0.000004882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922096 RMS 0.000271778 Internal Forces: Max 0.000653332 RMS 0.000201421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.60D+00 RLast= 5.68D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00059 0.00103 0.00266 0.00709 0.02012 Eigenvalues --- 0.02051 0.02060 0.02074 0.02080 0.02096 Eigenvalues --- 0.02127 0.02158 0.03170 0.06740 0.10042 Eigenvalues --- 0.10101 0.12935 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16042 0.16165 0.18142 0.18987 Eigenvalues --- 0.22135 0.26141 0.35673 0.35694 0.35701 Eigenvalues --- 0.35863 0.36328 0.36551 0.37079 0.37245 Eigenvalues --- 0.37439 0.38059 0.39344 0.42000 0.42655 Eigenvalues --- 0.46257 1.420471000.000001000.000001000.00000 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=-1.04084873D-05. Quartic linear search produced a step of 1.46147. Iteration 1 RMS(Cart)= 0.04165576 RMS(Int)= 0.00216194 Iteration 2 RMS(Cart)= 0.00186302 RMS(Int)= 0.00032269 Iteration 3 RMS(Cart)= 0.00019503 RMS(Int)= 0.00005479 Iteration 4 RMS(Cart)= 0.00002564 RMS(Int)= 0.00002896 Iteration 5 RMS(Cart)= 0.00000344 RMS(Int)= 0.00002814 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 2.71631 -0.00065 0.00177 -0.00001 0.00176 2.71807 R2 2.74664 -0.00023 0.00029 0.00016 0.00045 2.74709 R3 2.04523 -0.00004 -0.00004 0.00001 -0.00003 2.04520 R4 2.67085 -0.00057 0.00144 0.00021 0.00164 2.67250 R5 2.74762 -0.00029 0.00124 0.00042 0.00167 2.74929 R6 2.05904 -0.00022 0.00070 0.00009 0.00079 2.05983 R7 2.67147 -0.00062 0.00221 0.00041 0.00261 2.67408 R8 2.71462 -0.00049 -0.00016 -0.00051 -0.00067 2.71395 R9 2.05343 -0.00006 -0.00004 -0.00004 -0.00008 2.05335 R10 2.04539 -0.00005 0.00018 0.00006 0.00024 2.04563 R11 2.05904 -0.00022 0.00066 0.00008 0.00074 2.05978 R12 2.06411 -0.00008 0.00016 0.00000 0.00015 2.06426 R13 4.21660 0.00005 -0.02167 -0.00672 -0.02839 4.18821 R14 2.07089 -0.00018 0.00100 0.00025 0.00125 2.07214 R15 2.06443 -0.00009 0.00013 -0.00003 0.00010 2.06453 R16 2.06420 -0.00008 0.00017 0.00001 0.00017 2.06438 A1 1.84926 0.00013 -0.00090 0.00021 -0.00067 1.84859 A2 2.10437 0.00019 -0.00262 -0.00035 -0.00298 2.10139 A3 2.32955 -0.00032 0.00352 0.00014 0.00365 2.33320 A4 2.15163 -0.00010 0.00137 0.00030 0.00167 2.15330 A5 2.41853 -0.00023 0.00007 -0.00078 -0.00074 2.41779 A6 2.05716 -0.00006 0.00058 0.00019 0.00077 2.05793 A7 2.07440 0.00017 -0.00195 -0.00049 -0.00244 2.07196 A8 2.14580 0.00022 -0.00137 -0.00032 -0.00170 2.14410 A9 1.85119 0.00004 0.00086 0.00068 0.00156 1.85275 A10 2.14996 -0.00006 -0.00004 -0.00009 -0.00012 2.14984 A11 2.06849 -0.00010 0.00051 0.00012 0.00063 2.06912 A12 2.06890 -0.00012 0.00086 0.00021 0.00107 2.06997 A13 2.32639 -0.00020 0.00023 -0.00073 -0.00051 2.32588 A14 2.10561 0.00016 -0.00109 0.00005 -0.00105 2.10456 A15 2.07447 0.00016 -0.00190 -0.00047 -0.00237 2.07210 A16 2.05875 -0.00010 0.00194 0.00055 0.00249 2.06124 A17 1.96346 -0.00027 0.00869 0.00284 0.01146 1.97492 A18 1.89647 0.00050 -0.00976 -0.00252 -0.01234 1.88413 A19 1.90618 0.00004 -0.00020 0.00002 -0.00018 1.90599 A20 2.88954 -0.00062 -0.03567 -0.01820 -0.05387 2.83567 A21 1.91864 -0.00005 0.00059 0.00013 0.00072 1.91935 A22 1.90229 0.00007 -0.00035 0.00012 -0.00023 1.90207 A23 1.92052 -0.00005 0.00063 0.00013 0.00075 1.92128 A24 1.89606 0.00004 -0.00151 -0.00064 -0.00216 1.89390 A25 1.91984 -0.00005 0.00080 0.00024 0.00104 1.92088 D1 0.00012 0.00001 -0.00051 0.00010 -0.00043 -0.00031 D2 3.14259 0.00000 -0.00026 0.00000 -0.00030 3.14229 D3 3.14094 0.00000 -0.00035 -0.00002 -0.00037 3.14057 D4 0.00023 0.00000 -0.00010 -0.00013 -0.00025 -0.00002 D5 -0.00052 -0.00001 0.00110 0.00015 0.00125 0.00073 D6 -3.14315 -0.00001 0.00080 0.00027 0.00110 -3.14206 D7 3.02000 0.00003 -0.01266 -0.00575 -0.01852 3.00148 D8 -0.12263 0.00003 -0.01296 -0.00562 -0.01867 -0.14130 D9 0.00012 0.00000 0.00007 -0.00014 -0.00006 0.00006 D10 3.14249 0.00000 -0.00010 -0.00001 -0.00012 3.14237 D11 3.14112 0.00000 0.00015 -0.00012 0.00004 3.14116 D12 0.00030 0.00000 -0.00001 0.00000 -0.00002 0.00028 D13 0.00053 0.00000 -0.00094 -0.00030 -0.00123 -0.00070 D14 -3.02301 0.00000 0.01172 0.00521 0.01681 -3.00620 D15 3.14271 0.00000 -0.00123 -0.00034 -0.00153 3.14118 D16 0.11917 0.00000 0.01143 0.00516 0.01651 0.13567 D17 -0.00011 0.00000 0.00013 -0.00005 0.00008 -0.00003 D18 3.14208 0.00000 0.00004 -0.00007 -0.00002 3.14206 D19 3.14080 0.00000 0.00012 0.00008 0.00019 3.14099 D20 -0.00020 0.00000 0.00004 0.00006 0.00009 -0.00011 D21 -0.00014 0.00000 0.00019 0.00022 0.00039 0.00024 D22 3.14095 0.00001 0.00043 0.00025 0.00064 3.14160 D23 3.14213 0.00000 0.00019 0.00009 0.00028 3.14241 D24 0.00004 0.00000 0.00044 0.00012 0.00054 0.00058 D25 1.83594 -0.00003 -0.01493 -0.01756 -0.03248 1.80347 D26 -1.39010 -0.00004 -0.02424 -0.02166 -0.04590 -1.43600 D27 -1.00969 -0.00001 -0.03444 -0.01838 -0.05282 -1.06251 D28 1.08671 -0.00001 -0.03405 -0.01814 -0.05219 1.03452 D29 -3.10464 0.00000 -0.03418 -0.01816 -0.05234 -3.15697 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.186681 0.001800 NO RMS Displacement 0.041619 0.001200 NO Predicted change in Energy=-9.284445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.406349 0.025375 0.032751 2 6 -1.335976 -0.006921 1.469007 3 5 -0.029572 0.029773 -0.433838 4 1 -2.365480 0.041644 -0.468368 5 6 -0.118337 -0.028596 2.187977 6 6 1.312087 0.010706 0.128486 7 1 -2.273068 -0.014260 2.025724 8 6 1.147138 -0.020323 1.554807 9 1 -0.156614 -0.052168 3.273631 10 1 2.301090 0.015946 -0.311575 11 1 2.043305 -0.037728 2.175014 12 6 0.293030 0.004553 -3.696425 13 1 -0.461843 0.721388 -4.027431 14 1 0.146933 -0.206725 -2.630409 15 1 1.292449 0.420980 -3.842422 16 1 0.191787 -0.930353 -4.252379 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438341 0.000000 3 B 1.453699 2.308432 0.000000 4 H 1.082273 2.194460 2.336193 0.000000 5 C 2.511352 1.414225 2.623967 3.480050 0.000000 6 C 2.720161 2.968087 1.454861 3.725813 2.507820 7 H 2.173640 1.090013 3.329363 2.496429 2.160878 8 C 2.973053 2.484633 2.311247 4.054079 1.415063 9 H 3.474357 2.156296 3.710551 4.346314 1.086585 10 H 3.723406 4.049598 2.333907 4.669274 3.478990 11 H 4.061205 3.452381 3.332789 5.141123 2.161700 12 C 4.098179 5.416223 3.278594 4.182033 5.898856 13 H 4.226299 5.612965 3.684983 4.093021 6.269910 14 H 3.091760 4.363961 2.216305 3.323902 4.828969 15 H 4.738880 5.941632 3.676850 4.990850 6.209521 16 H 4.672237 5.993417 3.943615 4.669383 6.510571 6 7 8 9 10 6 C 0.000000 7 H 4.056287 0.000000 8 C 1.436162 3.452479 0.000000 9 H 3.471739 2.457252 2.157578 0.000000 10 H 1.082501 5.136808 2.194607 4.347258 0.000000 11 H 2.173776 4.319017 1.089988 2.459026 2.500492 12 C 3.958340 6.271219 5.320296 6.984775 3.935688 13 H 4.574226 6.361006 5.856649 7.348270 4.683912 14 H 3.002726 5.251002 4.307109 5.913858 3.172848 15 H 3.992095 6.880223 5.417189 7.277491 3.694359 16 H 4.618728 6.806564 5.955188 7.585079 4.568871 11 12 13 14 15 11 H 0.000000 12 C 6.126912 0.000000 13 H 6.732188 1.092361 0.000000 14 H 5.168837 1.096527 1.784285 0.000000 15 H 6.081426 1.092504 1.789417 1.781908 0.000000 16 H 6.748058 1.092422 1.790554 1.776636 1.790426 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.154362 1.396834 -0.017133 2 6 1.579705 1.205389 0.006802 3 5 -0.426730 0.064363 -0.026899 4 1 -0.264129 2.394890 -0.025086 5 6 2.193487 -0.068656 0.017461 6 6 0.020491 -1.320030 -0.018697 7 1 2.213524 2.092129 0.016470 8 6 1.455780 -1.276151 0.005385 9 1 3.278605 -0.122218 0.035241 10 1 -0.501459 -2.268347 -0.027212 11 1 1.998252 -2.221519 0.014178 12 6 -3.704733 0.017902 0.014524 13 1 -3.974478 0.802446 -0.696095 14 1 -2.629143 0.072261 0.220736 15 1 -3.936618 -0.963034 -0.406854 16 1 -4.245454 0.159849 0.953064 ---------------------------------------------------------- Rotational constants (GHZ): 4.8115827 1.4119778 1.0994489 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 240.1863346037 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.956D-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) = -256.536894588 A.U. after 13 cycles Convg = 0.3255D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456358 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3122873901D-01 E2= -0.6969063434D-01 alpha-beta T2 = 0.1880814138D+00 E2= -0.4472291006D+00 beta-beta T2 = 0.3122873901D-01 E2= -0.6969063434D-01 ANorm= 0.1118274963D+01 E2 = -0.5866103693D+00 EUMP2 = -0.25712350495769D+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= 6.56D-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 0.000331326 0.000019166 0.001761928 2 6 0.000588660 -0.000028261 0.000513455 3 5 0.000449274 0.000099742 -0.000017948 4 1 0.000297840 0.000005334 -0.000450509 5 6 0.000236169 0.000056690 -0.002369777 6 6 -0.000511992 0.000019475 0.001017254 7 1 0.000227223 0.000006567 -0.000537935 8 6 -0.001066886 -0.000025013 0.001050478 9 1 0.000033182 0.000007730 -0.000074836 10 1 -0.000215845 0.000019836 -0.000221816 11 1 -0.000157817 0.000007130 -0.000587166 12 6 -0.000093861 0.000293822 0.000719618 13 1 0.000145420 -0.000111599 -0.000072034 14 1 -0.000122126 -0.000503903 -0.000575828 15 1 -0.000171119 -0.000047480 -0.000127484 16 1 0.000030551 0.000180764 -0.000027400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369777 RMS 0.000571764 Internal Forces: Max 0.001518673 RMS 0.000402178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.52D+00 RLast= 1.29D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00031 0.00084 0.00274 0.00704 0.02017 Eigenvalues --- 0.02051 0.02060 0.02074 0.02080 0.02096 Eigenvalues --- 0.02127 0.02158 0.03072 0.06263 0.10047 Eigenvalues --- 0.10115 0.12087 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16057 0.16157 0.17951 0.19277 Eigenvalues --- 0.22198 0.26847 0.35689 0.35694 0.35704 Eigenvalues --- 0.35855 0.36320 0.36553 0.37095 0.37262 Eigenvalues --- 0.37443 0.38042 0.39345 0.41990 0.42887 Eigenvalues --- 0.46339 2.204571000.000001000.000001000.00000 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=-2.30417439D-05. Quartic linear search produced a step of 1.54286. Iteration 1 RMS(Cart)= 0.09944233 RMS(Int)= 0.01141662 Iteration 2 RMS(Cart)= 0.01081032 RMS(Int)= 0.00286266 Iteration 3 RMS(Cart)= 0.00243637 RMS(Int)= 0.00074487 Iteration 4 RMS(Cart)= 0.00060043 RMS(Int)= 0.00017409 Iteration 5 RMS(Cart)= 0.00013259 RMS(Int)= 0.00012853 Iteration 6 RMS(Cart)= 0.00002697 RMS(Int)= 0.00012444 Iteration 7 RMS(Cart)= 0.00000635 RMS(Int)= 0.00012404 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 2.71807 -0.00125 0.00271 0.00040 0.00310 2.72117 R2 2.74709 -0.00057 0.00070 0.00032 0.00105 2.74814 R3 2.04520 -0.00006 -0.00005 0.00000 -0.00004 2.04516 R4 2.67250 -0.00133 0.00254 0.00065 0.00315 2.67565 R5 2.74929 -0.00078 0.00258 0.00092 0.00353 2.75281 R6 2.05983 -0.00047 0.00122 0.00030 0.00151 2.06134 R7 2.67408 -0.00152 0.00403 0.00113 0.00513 2.67921 R8 2.71395 -0.00073 -0.00103 -0.00078 -0.00182 2.71213 R9 2.05335 -0.00008 -0.00012 -0.00006 -0.00018 2.05316 R10 2.04563 -0.00011 0.00037 0.00013 0.00050 2.04613 R11 2.05978 -0.00046 0.00114 0.00027 0.00141 2.06119 R12 2.06426 -0.00015 0.00024 0.00003 0.00027 2.06453 R13 4.18821 0.00009 -0.04380 -0.01682 -0.06062 4.12759 R14 2.07214 -0.00043 0.00192 0.00067 0.00259 2.07473 R15 2.06453 -0.00016 0.00016 -0.00002 0.00013 2.06467 R16 2.06438 -0.00014 0.00027 0.00007 0.00033 2.06471 A1 1.84859 0.00019 -0.00104 0.00015 -0.00081 1.84777 A2 2.10139 0.00045 -0.00460 -0.00113 -0.00576 2.09564 A3 2.33320 -0.00064 0.00563 0.00098 0.00657 2.33978 A4 2.15330 -0.00031 0.00258 0.00073 0.00332 2.15662 A5 2.41779 -0.00024 -0.00114 -0.00119 -0.00247 2.41532 A6 2.05793 -0.00020 0.00119 0.00042 0.00160 2.05953 A7 2.07196 0.00051 -0.00376 -0.00115 -0.00492 2.06704 A8 2.14410 0.00061 -0.00262 -0.00078 -0.00342 2.14068 A9 1.85275 -0.00009 0.00241 0.00123 0.00371 1.85646 A10 2.14984 -0.00016 -0.00019 -0.00015 -0.00033 2.14951 A11 2.06912 -0.00028 0.00097 0.00029 0.00127 2.07039 A12 2.06997 -0.00034 0.00164 0.00049 0.00214 2.07211 A13 2.32588 -0.00025 -0.00079 -0.00104 -0.00187 2.32401 A14 2.10456 0.00034 -0.00162 -0.00019 -0.00184 2.10271 A15 2.07210 0.00048 -0.00365 -0.00112 -0.00478 2.06733 A16 2.06124 -0.00032 0.00384 0.00126 0.00510 2.06634 A17 1.97492 -0.00038 0.01768 0.00530 0.02263 1.99755 A18 1.88413 0.00062 -0.01903 -0.00524 -0.02453 1.85960 A19 1.90599 0.00012 -0.00028 -0.00010 -0.00038 1.90561 A20 2.83567 -0.00077 -0.08312 -0.04046 -0.12358 2.71209 A21 1.91935 -0.00014 0.00111 0.00033 0.00143 1.92079 A22 1.90207 0.00018 -0.00035 0.00046 0.00011 1.90217 A23 1.92128 -0.00014 0.00116 0.00028 0.00144 1.92272 A24 1.89390 0.00011 -0.00333 -0.00152 -0.00485 1.88905 A25 1.92088 -0.00013 0.00161 0.00052 0.00213 1.92301 D1 -0.00031 0.00001 -0.00066 -0.00036 -0.00108 -0.00139 D2 3.14229 0.00001 -0.00047 -0.00028 -0.00091 3.14138 D3 3.14057 0.00001 -0.00057 -0.00022 -0.00078 3.13980 D4 -0.00002 0.00000 -0.00038 -0.00014 -0.00060 -0.00062 D5 0.00073 -0.00002 0.00193 0.00064 0.00258 0.00331 D6 -3.14206 -0.00002 0.00169 0.00054 0.00236 -3.13970 D7 3.00148 0.00003 -0.02857 -0.01203 -0.04105 2.96043 D8 -0.14130 0.00003 -0.02880 -0.01213 -0.04127 -0.18257 D9 0.00006 0.00000 -0.00009 0.00006 0.00001 0.00007 D10 3.14237 0.00000 -0.00018 -0.00009 -0.00030 3.14207 D11 3.14116 -0.00001 0.00006 0.00011 0.00021 3.14137 D12 0.00028 0.00000 -0.00003 -0.00003 -0.00010 0.00018 D13 -0.00070 0.00002 -0.00190 -0.00046 -0.00231 -0.00300 D14 -3.00620 0.00002 0.02593 0.01124 0.03668 -2.96952 D15 3.14118 0.00001 -0.00237 -0.00080 -0.00301 3.13817 D16 0.13567 0.00001 0.02547 0.01089 0.03598 0.17166 D17 -0.00003 0.00000 0.00012 0.00018 0.00035 0.00032 D18 3.14206 0.00000 -0.00003 0.00013 0.00014 3.14221 D19 3.14099 0.00000 0.00029 0.00010 0.00035 3.14134 D20 -0.00011 0.00000 0.00014 0.00005 0.00015 0.00004 D21 0.00024 0.00000 0.00060 -0.00003 0.00050 0.00074 D22 3.14160 0.00000 0.00099 0.00027 0.00109 3.14269 D23 3.14241 -0.00001 0.00044 0.00005 0.00050 3.14291 D24 0.00058 0.00000 0.00083 0.00035 0.00109 0.00167 D25 1.80347 -0.00004 -0.05011 -0.04238 -0.09244 1.71103 D26 -1.43600 -0.00005 -0.07082 -0.05112 -0.12198 -1.55798 D27 -1.06251 -0.00002 -0.08149 -0.03905 -0.12055 -1.18306 D28 1.03452 0.00000 -0.08053 -0.03844 -0.11897 0.91555 D29 -3.15697 0.00000 -0.08075 -0.03843 -0.11919 -3.27617 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.429380 0.001800 NO RMS Displacement 0.099094 0.001200 NO Predicted change in Energy=-1.972566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.415493 0.055793 0.023894 2 6 -1.332499 0.027769 1.461211 3 5 -0.042468 0.025568 -0.454379 4 1 -2.381371 0.092862 -0.462906 5 6 -0.110055 -0.021122 2.173950 6 6 1.303352 -0.025552 0.100785 7 1 -2.264056 0.045666 2.028445 8 6 1.151651 -0.046919 1.527783 9 1 -0.141032 -0.039306 3.259844 10 1 2.288893 -0.047758 -0.347097 11 1 2.050572 -0.084277 2.144427 12 6 0.300270 0.001065 -3.651040 13 1 -0.575716 0.562289 -3.984567 14 1 0.158871 -0.300138 -2.604778 15 1 1.194578 0.624483 -3.723710 16 1 0.420600 -0.902364 -4.253620 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439984 0.000000 3 B 1.454254 2.309473 0.000000 4 H 1.082251 2.192395 2.339886 0.000000 5 C 2.516511 1.415894 2.629612 3.482079 0.000000 6 C 2.721149 2.966701 1.456727 3.729471 2.509134 7 H 2.176784 1.090813 3.331707 2.494558 2.159943 8 C 2.976989 2.486163 2.315198 4.057662 1.417779 9 H 3.479176 2.158511 3.716096 4.346890 1.086488 10 H 3.724357 4.048477 2.334980 4.673816 3.480135 11 H 4.065696 3.453187 3.338663 5.145063 2.161751 12 C 4.056103 5.366727 3.215076 4.166992 5.839466 13 H 4.126684 5.524032 3.610353 3.985329 6.203591 14 H 3.084676 4.343268 2.184225 3.345878 4.794415 15 H 4.602219 5.798758 3.546478 4.868560 6.074641 16 H 4.752518 6.049611 3.938238 4.817782 6.509365 6 7 8 9 10 6 C 0.000000 7 H 4.055533 0.000000 8 C 1.435199 3.453445 0.000000 9 H 3.473628 2.455767 2.161277 0.000000 10 H 1.082766 5.136271 2.192829 4.349096 0.000000 11 H 2.176754 4.318142 1.090735 2.459533 2.503163 12 C 3.883693 6.231718 5.248558 6.925077 3.856558 13 H 4.535036 6.266874 5.808695 7.282331 4.670046 14 H 2.950475 5.239935 4.257675 5.878075 3.114131 15 H 3.880868 6.736800 5.294413 7.141043 3.612609 16 H 4.528674 6.897135 5.889893 7.583695 4.413818 11 12 13 14 15 11 H 0.000000 12 C 6.054608 0.000000 13 H 6.699253 1.092503 0.000000 14 H 5.116647 1.097898 1.785277 0.000000 15 H 5.972444 1.092574 1.790490 1.783149 0.000000 16 H 6.652900 1.092596 1.791715 1.774783 1.791957 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.156711 1.406621 -0.012445 2 6 1.581109 1.196074 0.005206 3 5 -0.441144 0.080972 -0.021368 4 1 -0.242775 2.412431 -0.017480 5 6 2.182967 -0.085512 0.013025 6 6 -0.007158 -1.309588 -0.014213 7 1 2.228530 2.073950 0.012545 8 6 1.427721 -1.285353 0.003975 9 1 3.267386 -0.151220 0.026222 10 1 -0.540462 -2.251894 -0.019537 11 1 1.962468 -2.235987 0.010626 12 6 -3.655516 0.021561 0.010131 13 1 -3.911726 0.940449 -0.522376 14 1 -2.600024 0.060586 0.309785 15 1 -3.808776 -0.843219 -0.639781 16 1 -4.263904 -0.072767 0.912756 ---------------------------------------------------------- Rotational constants (GHZ): 4.8081202 1.4412382 1.1168879 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 240.6637849509 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.000D-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) = -256.536396796 A.U. after 13 cycles Convg = 0.4753D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14785329 words. Actual scratch disk usage= 13456313 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3129334108D-01 E2= -0.6977734533D-01 alpha-beta T2 = 0.1883806461D+00 E2= -0.4475860373D+00 beta-beta T2 = 0.3129334108D-01 E2= -0.6977734533D-01 ANorm= 0.1118466507D+01 E2 = -0.5871407280D+00 EUMP2 = -0.25712353752385D+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= 4.18D-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 0.000730600 0.000017611 0.003300630 2 6 0.001266759 -0.000100615 0.001495848 3 5 0.000730967 0.000083200 0.000447307 4 1 0.000564396 0.000015719 -0.000933812 5 6 0.000528264 0.000092787 -0.005278362 6 6 -0.000928731 0.000066536 0.001193947 7 1 0.000393302 0.000002705 -0.001183995 8 6 -0.002431884 0.000019029 0.002825466 9 1 0.000073928 0.000007342 -0.000100530 10 1 -0.000388959 0.000065534 -0.000355993 11 1 -0.000243090 0.000015800 -0.001284250 12 6 -0.000202866 0.000344396 0.001589834 13 1 0.000320634 -0.000139817 -0.000154780 14 1 -0.000154612 -0.000684539 -0.001113734 15 1 -0.000264528 -0.000148391 -0.000368569 16 1 0.000005819 0.000342702 -0.000079008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278362 RMS 0.001207898 Internal Forces: Max 0.003239177 RMS 0.000810355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 14 15 16 17 18 19 Trust test= 1.65D+00 RLast= 3.05D-01 DXMaxT set to 9.14D-01 Maximum step size ( 0.914) exceeded in linear search. -- Step size scaled by 0.337 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 3.00000. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.29809942 RMS(Int)= 0.08259149 Iteration 2 RMS(Cart)= 0.09266619 RMS(Int)= 0.04521001 Iteration 3 RMS(Cart)= 0.05159255 RMS(Int)= 0.02585778 Iteration 4 RMS(Cart)= 0.03590908 RMS(Int)= 0.02203694 Iteration 5 RMS(Cart)= 0.02381491 RMS(Int)= 0.00781344 Iteration 6 RMS(Cart)= 0.01449721 RMS(Int)= 0.00755356 Iteration 7 RMS(Cart)= 0.00851064 RMS(Int)= 0.00426068 Iteration 8 RMS(Cart)= 0.00528697 RMS(Int)= 0.00233694 Iteration 9 RMS(Cart)= 0.00324787 RMS(Int)= 0.00220399 Iteration 10 RMS(Cart)= 0.00203565 RMS(Int)= 0.00131702 Iteration 11 RMS(Cart)= 0.00126323 RMS(Int)= 0.00127911 Iteration 12 RMS(Cart)= 0.00076614 RMS(Int)= 0.00116655 Iteration 13 RMS(Cart)= 0.00048214 RMS(Int)= 0.00111402 Iteration 14 RMS(Cart)= 0.00029401 RMS(Int)= 0.00111299 Iteration 15 RMS(Cart)= 0.00018252 RMS(Int)= 0.00110179 Iteration 16 RMS(Cart)= 0.00011398 RMS(Int)= 0.00110115 Iteration 17 RMS(Cart)= 0.00006923 RMS(Int)= 0.00110026 Iteration 18 RMS(Cart)= 0.00004366 RMS(Int)= 0.00109976 Iteration 19 RMS(Cart)= 0.00002675 RMS(Int)= 0.00109976 Iteration 20 RMS(Cart)= 0.00001654 RMS(Int)= 0.00109967 Iteration 21 RMS(Cart)= 0.00001040 RMS(Int)= 0.00109967 Iteration 22 RMS(Cart)= 0.00000632 RMS(Int)= 0.00109966 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 2.72117 -0.00237 0.00931 -0.00613 0.00315 2.72433 R2 2.74814 -0.00123 0.00315 -0.00352 -0.00008 2.74806 R3 2.04516 -0.00008 -0.00012 -0.00017 -0.00029 2.04487 R4 2.67565 -0.00278 0.00946 -0.00785 0.00134 2.67699 R5 2.75281 -0.00173 0.01058 -0.00509 0.00578 2.75859 R6 2.06134 -0.00095 0.00454 -0.00262 0.00192 2.06326 R7 2.67921 -0.00324 0.01540 -0.00928 0.00585 2.68507 R8 2.71213 -0.00111 -0.00546 -0.00222 -0.00771 2.70443 R9 2.05316 -0.00010 -0.00055 -0.00017 -0.00072 2.05244 R10 2.04613 -0.00021 0.00150 -0.00055 0.00095 2.04708 R11 2.06119 -0.00093 0.00423 -0.00252 0.00171 2.06290 R12 2.06453 -0.00028 0.00081 -0.00072 0.00010 2.06464 R13 4.12759 0.00014 -0.18187 0.00029 -0.18158 3.94601 R14 2.07473 -0.00085 0.00777 -0.00229 0.00548 2.08021 R15 2.06467 -0.00028 0.00040 -0.00067 -0.00025 2.06441 R16 2.06471 -0.00024 0.00099 -0.00054 0.00046 2.06516 A1 1.84777 0.00030 -0.00244 0.00065 -0.00115 1.84662 A2 2.09564 0.00096 -0.01728 0.00274 -0.01486 2.08078 A3 2.33978 -0.00126 0.01972 -0.00338 0.01601 2.35578 A4 2.15662 -0.00074 0.00995 -0.00227 0.00777 2.16439 A5 2.41532 -0.00022 -0.00742 -0.00003 -0.00874 2.40658 A6 2.05953 -0.00046 0.00481 -0.00140 0.00337 2.06290 A7 2.06704 0.00120 -0.01476 0.00366 -0.01114 2.05589 A8 2.14068 0.00140 -0.01026 0.00420 -0.00625 2.13444 A9 1.85646 -0.00037 0.01113 -0.00144 0.01033 1.86679 A10 2.14951 -0.00037 -0.00098 -0.00111 -0.00200 2.14751 A11 2.07039 -0.00063 0.00382 -0.00188 0.00204 2.07243 A12 2.07211 -0.00077 0.00643 -0.00232 0.00421 2.07632 A13 2.32401 -0.00031 -0.00560 -0.00042 -0.00634 2.31767 A14 2.10271 0.00068 -0.00553 0.00186 -0.00399 2.09873 A15 2.06733 0.00113 -0.01433 0.00345 -0.01091 2.05641 A16 2.06634 -0.00077 0.01531 -0.00235 0.01292 2.07926 A17 1.99755 -0.00062 0.06789 -0.00137 0.06324 2.06079 A18 1.85960 0.00084 -0.07359 0.00141 -0.07445 1.78515 A19 1.90561 0.00024 -0.00115 0.00065 -0.00053 1.90509 A20 2.71209 -0.00116 -0.37073 -0.00236 -0.37309 2.33899 A21 1.92079 -0.00030 0.00430 -0.00087 0.00343 1.92422 A22 1.90217 0.00049 0.00032 0.00162 0.00192 1.90409 A23 1.92272 -0.00029 0.00432 -0.00085 0.00344 1.92616 A24 1.88905 0.00022 -0.01455 0.00061 -0.01396 1.87509 A25 1.92301 -0.00034 0.00638 -0.00109 0.00528 1.92829 D1 -0.00139 0.00003 -0.00325 0.00008 -0.00372 -0.00511 D2 3.14138 0.00003 -0.00273 0.00009 -0.00407 3.13731 D3 3.13980 0.00001 -0.00233 0.00003 -0.00217 3.13763 D4 -0.00062 0.00001 -0.00180 0.00004 -0.00251 -0.00313 D5 0.00331 -0.00005 0.00773 -0.00014 0.00761 0.01091 D6 -3.13970 -0.00004 0.00707 -0.00014 0.00799 -3.13170 D7 2.96043 0.00005 -0.12315 0.00009 -0.12696 2.83347 D8 -0.18257 0.00005 -0.12382 0.00009 -0.12657 -0.30915 D9 0.00007 -0.00001 0.00003 -0.00002 0.00039 0.00046 D10 3.14207 0.00001 -0.00091 0.00003 -0.00117 3.14090 D11 3.14137 -0.00001 0.00063 -0.00004 0.00095 3.14232 D12 0.00018 0.00000 -0.00030 0.00002 -0.00060 -0.00042 D13 -0.00300 0.00004 -0.00692 0.00010 -0.00629 -0.00929 D14 -2.96952 0.00004 0.11005 0.00013 0.10579 -2.86373 D15 3.13817 0.00003 -0.00902 0.00011 -0.00741 3.13076 D16 0.17166 0.00004 0.10794 0.00014 0.10467 0.27633 D17 0.00032 -0.00001 0.00104 -0.00003 0.00135 0.00167 D18 3.14221 0.00000 0.00043 -0.00001 0.00079 3.14300 D19 3.14134 0.00000 0.00105 0.00000 0.00069 3.14203 D20 0.00004 0.00001 0.00045 0.00001 0.00013 0.00017 D21 0.00074 0.00000 0.00149 0.00000 0.00084 0.00158 D22 3.14269 0.00000 0.00328 0.00000 0.00180 3.14449 D23 3.14291 -0.00001 0.00149 -0.00003 0.00152 3.14443 D24 0.00167 -0.00001 0.00327 -0.00003 0.00248 0.00415 D25 1.71103 -0.00007 -0.27731 -0.00022 -0.27705 1.43398 D26 -1.55798 -0.00007 -0.36594 -0.00017 -0.36659 -1.92457 D27 -1.18306 -0.00006 -0.36166 -0.00022 -0.36186 -1.54492 D28 0.91555 0.00002 -0.35692 0.00010 -0.35683 0.55872 D29 -3.27617 0.00003 -0.35758 0.00007 -0.35753 -3.63370 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 1.082367 0.001800 NO RMS Displacement 0.293778 0.001200 NO Predicted change in Energy=-6.205592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.392096 0.144669 -0.052718 2 6 -1.307773 0.123985 1.386317 3 5 -0.024509 0.020994 -0.531398 4 1 -2.361597 0.240338 -0.523730 5 6 -0.094850 -0.001919 2.107244 6 6 1.312956 -0.119898 0.036323 7 1 -2.233674 0.209336 1.958606 8 6 1.164365 -0.120079 1.459709 9 1 -0.130744 -0.008398 3.192739 10 1 2.295469 -0.215435 -0.409779 11 1 2.053004 -0.213632 2.086805 12 6 0.267740 -0.011801 -3.477571 13 1 -0.749701 0.000558 -3.875494 14 1 0.273577 -0.550448 -2.517582 15 1 0.623367 1.008583 -3.317026 16 1 0.935409 -0.546955 -4.157367 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441652 0.000000 3 B 1.454210 2.309763 0.000000 4 H 1.082098 2.184574 2.347371 0.000000 5 C 2.523841 1.416604 2.639679 3.481215 0.000000 6 C 2.719417 2.958070 1.459784 3.734403 2.506901 7 H 2.181252 1.091830 3.334067 2.485823 2.154365 8 C 2.982117 2.485241 2.323323 4.061569 1.420876 9 H 3.485316 2.160111 3.725768 4.341741 1.086107 10 H 3.722272 4.040361 2.335163 4.680702 3.477732 11 H 4.071198 3.449563 3.350536 5.148755 2.158360 12 C 3.809089 5.114498 2.960814 3.962596 5.596582 13 H 3.879054 5.292763 3.421886 3.726932 6.018471 14 H 3.055030 4.265672 2.088140 3.397783 4.671792 15 H 3.932448 5.160742 3.025690 4.159653 5.564141 16 H 4.769043 6.017845 3.793634 4.969245 6.372115 6 7 8 9 10 6 C 0.000000 7 H 4.047487 0.000000 8 C 1.431121 3.450230 0.000000 9 H 3.472702 2.448022 2.166373 0.000000 10 H 1.083267 5.128627 2.187116 4.348276 0.000000 11 H 2.181956 4.309402 1.091640 2.456413 2.508331 12 C 3.667644 5.988155 5.019203 6.682203 3.683001 13 H 4.423955 6.023495 5.669445 7.095288 4.618538 14 H 2.790719 5.186505 4.098483 5.750222 2.939917 15 H 3.604713 6.052584 4.937992 6.631740 3.570186 16 H 4.232252 6.929660 5.637924 7.446528 4.000510 11 12 13 14 15 11 H 0.000000 12 C 5.847237 0.000000 13 H 6.591665 1.092558 0.000000 14 H 4.947745 1.100798 1.787354 0.000000 15 H 5.721806 1.092441 1.792572 1.786629 0.000000 16 H 6.352149 1.092838 1.794107 1.768312 1.795338 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.090023 1.402315 0.004492 2 6 -1.517464 1.200498 -0.002175 3 5 0.497964 0.072309 0.013598 4 1 0.300818 2.411362 0.002810 5 6 -2.137634 -0.073136 -0.005738 6 6 0.040610 -1.313962 0.006727 7 1 -2.162951 2.081080 -0.005755 8 6 -1.390114 -1.281478 -0.002430 9 1 -3.222450 -0.125781 -0.011442 10 1 0.564934 -2.261882 0.006215 11 1 -1.943062 -2.222708 -0.005955 12 6 3.458221 0.017004 -0.001958 13 1 3.772677 1.059538 -0.090961 14 1 2.504006 -0.119071 -0.533665 15 1 3.322804 -0.248678 1.048995 16 1 4.191829 -0.642852 -0.471748 ---------------------------------------------------------- Rotational constants (GHZ): 4.8097439 1.5692729 1.1923359 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.2077602796 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.035D-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) = -256.535610451 A.U. after 15 cycles Convg = 0.7820D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14871036 words. Actual scratch disk usage= 13540002 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3141212554D-01 E2= -0.7003282562D-01 alpha-beta T2 = 0.1886161471D+00 E2= -0.4481292778D+00 beta-beta T2 = 0.3141212554D-01 E2= -0.7003282562D-01 ANorm= 0.1118677969D+01 E2 = -0.5881949290D+00 EUMP2 = -0.25712380537975D+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= 4.12D-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 0.000533046 -0.000026167 0.006442674 2 6 0.000990815 -0.000059951 0.003441875 3 5 0.001671697 -0.000240888 -0.000026233 4 1 0.001120180 -0.000073816 -0.002321334 5 6 0.001259242 -0.000010058 -0.009227767 6 6 -0.000953365 0.000217702 0.001369354 7 1 0.000301744 -0.000007875 -0.002283615 8 6 -0.003891289 0.000545486 0.006577521 9 1 0.000162007 -0.000050324 0.000045849 10 1 -0.000638374 0.000122587 -0.000745124 11 1 0.000081749 -0.000021310 -0.002584212 12 6 -0.000616894 0.000258249 0.003327109 13 1 0.000600778 0.000128900 0.000085566 14 1 -0.000917239 -0.001876417 -0.002160800 15 1 0.000184199 0.000188134 -0.001784671 16 1 0.000111704 0.000905749 -0.000156192 ------------------------------------------------------------------- Cartesian Forces: Max 0.009227767 RMS 0.002284202 Internal Forces: Max 0.004676091 RMS 0.001370128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 20 Eigenvalues --- 0.00009 0.00086 0.00274 0.00714 0.02041 Eigenvalues --- 0.02053 0.02069 0.02075 0.02080 0.02095 Eigenvalues --- 0.02129 0.02158 0.03024 0.06004 0.10063 Eigenvalues --- 0.10237 0.11813 0.16000 0.16000 0.16003 Eigenvalues --- 0.16027 0.16103 0.16165 0.17868 0.19434 Eigenvalues --- 0.22267 0.27536 0.35690 0.35694 0.35708 Eigenvalues --- 0.35852 0.36326 0.36554 0.37106 0.37269 Eigenvalues --- 0.37447 0.38033 0.39331 0.42011 0.43176 Eigenvalues --- 0.46451 4.329821000.000001000.000001000.00000 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=-2.72382629D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10422514 RMS(Int)= 0.00642286 Iteration 2 RMS(Cart)= 0.00730862 RMS(Int)= 0.00050018 Iteration 3 RMS(Cart)= 0.00116174 RMS(Int)= 0.00018832 Iteration 4 RMS(Cart)= 0.00019405 RMS(Int)= 0.00009111 Iteration 5 RMS(Cart)= 0.00003248 RMS(Int)= 0.00008929 Iteration 6 RMS(Cart)= 0.00000552 RMS(Int)= 0.00008919 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 2.72433 -0.00336 0.00000 0.00436 0.00436 2.72869 R2 2.74806 -0.00117 0.00000 0.00325 0.00325 2.75131 R3 2.04487 0.00000 0.00000 0.00033 0.00033 2.04520 R4 2.67699 -0.00354 0.00000 0.00625 0.00625 2.68324 R5 2.75859 -0.00241 0.00000 0.00378 0.00378 2.76238 R6 2.06326 -0.00145 0.00000 0.00195 0.00195 2.06521 R7 2.68507 -0.00468 0.00000 0.00700 0.00699 2.69206 R8 2.70443 -0.00057 0.00000 0.00215 0.00215 2.70657 R9 2.05244 0.00004 0.00000 0.00038 0.00038 2.05283 R10 2.04708 -0.00028 0.00000 0.00054 0.00054 2.04762 R11 2.06290 -0.00142 0.00000 0.00181 0.00181 2.06471 R12 2.06464 -0.00059 0.00000 0.00007 0.00007 2.06471 R13 3.94601 0.00067 0.00000 0.11418 0.11419 4.06020 R14 2.08021 -0.00056 0.00000 0.00382 0.00382 2.08402 R15 2.06441 -0.00003 0.00000 0.00140 0.00140 2.06582 R16 2.06516 -0.00028 0.00000 0.00063 0.00063 2.06580 A1 1.84662 0.00107 0.00000 0.00032 0.00033 1.84695 A2 2.08078 0.00210 0.00000 -0.00090 -0.00091 2.07987 A3 2.35578 -0.00317 0.00000 0.00058 0.00057 2.35636 A4 2.16439 -0.00182 0.00000 0.00045 0.00045 2.16484 A5 2.40658 -0.00058 0.00000 -0.00028 -0.00031 2.40628 A6 2.06290 -0.00093 0.00000 0.00049 0.00049 2.06339 A7 2.05589 0.00276 0.00000 -0.00094 -0.00094 2.05495 A8 2.13444 0.00269 0.00000 -0.00190 -0.00190 2.13253 A9 1.86679 -0.00055 0.00000 0.00120 0.00121 1.86800 A10 2.14751 -0.00081 0.00000 0.00019 0.00019 2.14770 A11 2.07243 -0.00117 0.00000 0.00097 0.00097 2.07340 A12 2.07632 -0.00152 0.00000 0.00093 0.00093 2.07725 A13 2.31767 -0.00069 0.00000 -0.00062 -0.00062 2.31705 A14 2.09873 0.00124 0.00000 -0.00058 -0.00058 2.09814 A15 2.05641 0.00263 0.00000 -0.00064 -0.00064 2.05577 A16 2.07926 -0.00183 0.00000 0.00045 0.00045 2.07971 A17 2.06079 -0.00137 0.00000 -0.03568 -0.03585 2.02494 A18 1.78515 0.00198 0.00000 0.04134 0.04133 1.82648 A19 1.90509 -0.00017 0.00000 -0.00550 -0.00550 1.89959 A20 2.33899 -0.00220 0.00000 -0.02162 -0.02162 2.31738 A21 1.92422 -0.00080 0.00000 -0.00073 -0.00073 1.92349 A22 1.90409 0.00248 0.00000 0.01160 0.01160 1.91570 A23 1.92616 -0.00035 0.00000 0.00119 0.00119 1.92735 A24 1.87509 0.00050 0.00000 -0.00061 -0.00061 1.87448 A25 1.92829 -0.00158 0.00000 -0.00581 -0.00581 1.92247 D1 -0.00511 0.00005 0.00000 -0.00057 -0.00061 -0.00572 D2 3.13731 0.00013 0.00000 0.00302 0.00289 3.14020 D3 3.13763 0.00000 0.00000 -0.00124 -0.00123 3.13641 D4 -0.00313 0.00008 0.00000 0.00234 0.00228 -0.00085 D5 0.01091 -0.00006 0.00000 0.00345 0.00344 0.01435 D6 -3.13170 -0.00016 0.00000 -0.00098 -0.00089 -3.13260 D7 2.83347 0.00043 0.00000 0.03625 0.03591 2.86938 D8 -0.30915 0.00033 0.00000 0.03182 0.03158 -0.27756 D9 0.00046 0.00000 0.00000 0.00001 0.00005 0.00051 D10 3.14090 0.00004 0.00000 0.00069 0.00066 3.14157 D11 3.14232 -0.00001 0.00000 0.00051 0.00054 3.14286 D12 -0.00042 0.00004 0.00000 0.00118 0.00116 0.00073 D13 -0.00929 0.00002 0.00000 -0.00472 -0.00466 -0.01395 D14 -2.86373 -0.00007 0.00000 -0.02576 -0.02616 -2.88989 D15 3.13076 0.00007 0.00000 -0.00365 -0.00351 3.12725 D16 0.27633 -0.00002 0.00000 -0.02470 -0.02502 0.25131 D17 0.00167 -0.00006 0.00000 -0.00156 -0.00153 0.00014 D18 3.14300 -0.00005 0.00000 -0.00206 -0.00203 3.14097 D19 3.14203 0.00000 0.00000 0.00093 0.00090 3.14292 D20 0.00017 0.00001 0.00000 0.00043 0.00040 0.00057 D21 0.00158 0.00005 0.00000 0.00314 0.00308 0.00466 D22 3.14449 0.00001 0.00000 0.00224 0.00210 3.14659 D23 3.14443 -0.00001 0.00000 0.00061 0.00062 3.14505 D24 0.00415 -0.00005 0.00000 -0.00029 -0.00036 0.00379 D25 1.43398 -0.00019 0.00000 -0.19363 -0.19356 1.24042 D26 -1.92457 -0.00010 0.00000 -0.17379 -0.17386 -2.09843 D27 -1.54492 -0.00027 0.00000 -0.03563 -0.03563 -1.58055 D28 0.55872 0.00016 0.00000 -0.03282 -0.03283 0.52589 D29 -3.63370 -0.00005 0.00000 -0.03363 -0.03363 -3.66733 Item Value Threshold Converged? Maximum Force 0.004676 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.451337 0.001800 NO RMS Displacement 0.103864 0.001200 NO Predicted change in Energy=-1.236205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.333784 0.154840 -0.052409 2 6 -1.299113 0.147349 1.391114 3 5 0.048108 -0.000948 -0.483499 4 1 -2.284715 0.268138 -0.556603 5 6 -0.112002 0.003944 2.156849 6 6 1.363688 -0.165948 0.132002 7 1 -2.242635 0.258137 1.931332 8 6 1.168366 -0.146779 1.550749 9 1 -0.184638 0.008874 3.240715 10 1 2.358454 -0.287934 -0.279880 11 1 2.034094 -0.252929 2.208787 12 6 0.201016 -0.004390 -3.488081 13 1 -0.818336 -0.167667 -3.845889 14 1 0.337545 -0.551184 -2.540145 15 1 0.378837 1.062345 -3.328369 16 1 0.924981 -0.403922 -4.203118 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443960 0.000000 3 B 1.455931 2.313260 0.000000 4 H 1.082274 2.186231 2.349428 0.000000 5 C 2.529100 1.419911 2.645203 3.486159 0.000000 6 C 2.722732 2.962098 1.461786 3.738108 2.511280 7 H 2.184471 1.092860 3.338568 2.488312 2.157561 8 C 2.986946 2.490070 2.326889 4.066554 1.424576 9 H 3.490919 2.163852 3.731493 4.347088 1.086309 10 H 3.725643 4.044686 2.336990 4.684528 3.482239 11 H 4.076995 3.455297 3.355002 5.154706 2.162037 12 C 3.766272 5.106854 3.008472 3.853140 5.653608 13 H 3.841899 5.268452 3.476231 3.627615 6.046587 14 H 3.079065 4.315252 2.148564 3.388506 4.751001 15 H 3.806383 5.091784 3.055038 3.925297 5.607919 16 H 4.758426 6.045323 3.842767 4.904169 6.456846 6 7 8 9 10 6 C 0.000000 7 H 4.052530 0.000000 8 C 1.432257 3.455970 0.000000 9 H 3.477351 2.451932 2.170445 0.000000 10 H 1.083553 5.133972 2.188020 4.353159 0.000000 11 H 2.184043 4.316083 1.092596 2.460932 2.509959 12 C 3.805642 5.950663 5.132821 6.739852 3.876531 13 H 4.537053 5.965419 5.750750 7.117071 4.777330 14 H 2.888208 5.225557 4.193950 5.831354 3.043382 15 H 3.801685 5.931554 5.088333 6.676839 3.877554 16 H 4.363755 6.935675 5.764750 7.537394 4.178528 11 12 13 14 15 11 H 0.000000 12 C 5.989678 0.000000 13 H 6.693483 1.092595 0.000000 14 H 5.051691 1.102817 1.785529 0.000000 15 H 5.927049 1.093184 1.792757 1.796240 0.000000 16 H 6.508874 1.093173 1.795155 1.769815 1.792595 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.009690 1.357694 -0.003126 2 6 -1.449548 1.248971 0.000033 3 5 0.491639 -0.009184 0.003665 4 1 0.445115 2.339766 -0.005352 5 6 -2.153445 0.015815 0.001472 6 6 -0.055629 -1.364650 -0.001824 7 1 -2.037409 2.170253 0.000891 8 6 -1.482526 -1.240880 0.000497 9 1 -3.239613 0.033276 0.002654 10 1 0.406698 -2.344605 -0.007164 11 1 -2.095335 -2.145441 0.000437 12 6 3.500110 -0.008338 0.004807 13 1 3.805657 1.001407 -0.279483 14 1 2.561233 -0.256671 -0.517732 15 1 3.348028 -0.066570 1.085793 16 1 4.251800 -0.737165 -0.309519 ---------------------------------------------------------- Rotational constants (GHZ): 4.7959447 1.5391959 1.1740783 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.2948465095 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.094D-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) = -256.535496270 A.U. after 14 cycles Convg = 0.8401D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14852397 words. Actual scratch disk usage= 13521815 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3144096895D-01 E2= -0.6998636089D-01 alpha-beta T2 = 0.1890617597D+00 E2= -0.4484197487D+00 beta-beta T2 = 0.3144096895D-01 E2= -0.6998636089D-01 ANorm= 0.1118902899D+01 E2 = -0.5883924705D+00 EUMP2 = -0.25712388874027D+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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629510 0.000186413 0.007685834 2 6 0.002547328 -0.000272280 0.003857945 3 5 0.000761159 -0.000385702 0.001723707 4 1 0.001336747 -0.000190738 -0.002263676 5 6 0.001817864 -0.000144206 -0.012111191 6 6 -0.001652132 0.000452254 0.000438519 7 1 0.000950749 -0.000148831 -0.002683386 8 6 -0.006431961 0.000659152 0.007060313 9 1 0.000192835 -0.000000042 -0.000172822 10 1 -0.000722964 0.000240253 -0.000621613 11 1 -0.000314863 0.000011840 -0.003086741 12 6 0.000464383 -0.000898516 0.003947129 13 1 0.000638164 0.000262694 -0.000099809 14 1 -0.000617750 -0.000137330 -0.002531583 15 1 -0.000149129 -0.000466854 -0.000844746 16 1 -0.000449941 0.000831893 -0.000297880 ------------------------------------------------------------------- Cartesian Forces: Max 0.012111191 RMS 0.002825716 Internal Forces: Max 0.007419472 RMS 0.001841159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 20 21 Trust test= 6.74D-01 RLast= 3.03D-01 DXMaxT set to 9.14D-01 Eigenvalues --- 0.00007 0.00136 0.00361 0.00745 0.02036 Eigenvalues --- 0.02052 0.02072 0.02074 0.02081 0.02099 Eigenvalues --- 0.02126 0.02158 0.02788 0.06629 0.10067 Eigenvalues --- 0.10234 0.11414 0.14876 0.16000 0.16000 Eigenvalues --- 0.16065 0.16134 0.16333 0.17661 0.19154 Eigenvalues --- 0.22169 0.26175 0.35663 0.35697 0.35778 Eigenvalues --- 0.35960 0.36358 0.36555 0.37086 0.37274 Eigenvalues --- 0.37441 0.38041 0.39326 0.41953 0.42915 Eigenvalues --- 0.46290 3.944061000.000001000.000001000.00000 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=-2.43979379D-04. Quartic linear search produced a step of -0.27125. Iteration 1 RMS(Cart)= 0.15821956 RMS(Int)= 0.02239958 Iteration 2 RMS(Cart)= 0.02578704 RMS(Int)= 0.00504414 Iteration 3 RMS(Cart)= 0.00802128 RMS(Int)= 0.00232135 Iteration 4 RMS(Cart)= 0.00273753 RMS(Int)= 0.00073031 Iteration 5 RMS(Cart)= 0.00089397 RMS(Int)= 0.00041419 Iteration 6 RMS(Cart)= 0.00028351 RMS(Int)= 0.00036598 Iteration 7 RMS(Cart)= 0.00009306 RMS(Int)= 0.00035819 Iteration 8 RMS(Cart)= 0.00002986 RMS(Int)= 0.00035781 Iteration 9 RMS(Cart)= 0.00000978 RMS(Int)= 0.00035771 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 2.72869 -0.00517 -0.00118 0.00650 0.00531 2.73400 R2 2.75131 -0.00287 -0.00088 0.00441 0.00358 2.75489 R3 2.04520 -0.00014 -0.00009 0.00035 0.00026 2.04546 R4 2.68324 -0.00628 -0.00169 0.00868 0.00693 2.69018 R5 2.76238 -0.00436 -0.00103 0.00720 0.00623 2.76861 R6 2.06521 -0.00216 -0.00053 0.00293 0.00241 2.06761 R7 2.69206 -0.00742 -0.00190 0.01113 0.00918 2.70124 R8 2.70657 -0.00176 -0.00058 0.00035 -0.00023 2.70634 R9 2.05283 -0.00019 -0.00010 0.00029 0.00019 2.05302 R10 2.04762 -0.00045 -0.00015 0.00104 0.00090 2.04852 R11 2.06471 -0.00211 -0.00049 0.00269 0.00220 2.06691 R12 2.06471 -0.00060 -0.00002 -0.00002 -0.00004 2.06466 R13 4.06020 -0.00008 -0.03097 -0.00937 -0.04034 4.01986 R14 2.08402 -0.00252 -0.00104 0.00613 0.00509 2.08912 R15 2.06582 -0.00060 -0.00038 0.00159 0.00121 2.06703 R16 2.06580 -0.00041 -0.00017 0.00119 0.00102 2.06682 A1 1.84695 0.00068 -0.00009 0.00181 0.00185 1.84880 A2 2.07987 0.00235 0.00025 -0.00423 -0.00405 2.07582 A3 2.35636 -0.00303 -0.00016 0.00241 0.00219 2.35854 A4 2.16484 -0.00193 -0.00012 0.00244 0.00233 2.16718 A5 2.40628 0.00008 0.00008 -0.00539 -0.00555 2.40073 A6 2.06339 -0.00095 -0.00013 0.00152 0.00138 2.06477 A7 2.05495 0.00288 0.00025 -0.00397 -0.00372 2.05124 A8 2.13253 0.00320 0.00052 -0.00445 -0.00397 2.12856 A9 1.86800 -0.00141 -0.00033 0.00602 0.00582 1.87381 A10 2.14770 -0.00062 -0.00005 -0.00048 -0.00051 2.14719 A11 2.07340 -0.00142 -0.00026 0.00185 0.00160 2.07501 A12 2.07725 -0.00179 -0.00025 0.00260 0.00237 2.07962 A13 2.31705 -0.00018 0.00017 -0.00436 -0.00426 2.31279 A14 2.09814 0.00158 0.00016 -0.00166 -0.00156 2.09658 A15 2.05577 0.00266 0.00017 -0.00342 -0.00325 2.05252 A16 2.07971 -0.00204 -0.00012 0.00389 0.00376 2.08348 A17 2.02494 -0.00043 0.00972 0.04656 0.05537 2.08030 A18 1.82648 0.00039 -0.01121 -0.05281 -0.06441 1.76207 A19 1.89959 0.00017 0.00149 -0.00575 -0.00427 1.89532 A20 2.31738 -0.00233 0.00586 -0.25405 -0.24819 2.06919 A21 1.92349 -0.00057 0.00020 0.00069 0.00088 1.92437 A22 1.91570 0.00086 -0.00315 0.01339 0.01025 1.92594 A23 1.92735 -0.00058 -0.00032 0.00331 0.00298 1.93033 A24 1.87448 0.00110 0.00017 -0.00582 -0.00566 1.86882 A25 1.92247 -0.00092 0.00158 -0.00582 -0.00424 1.91824 D1 -0.00572 0.00003 0.00017 -0.00337 -0.00338 -0.00910 D2 3.14020 0.00002 -0.00078 -0.00041 -0.00168 3.13853 D3 3.13641 0.00004 0.00033 -0.00155 -0.00116 3.13525 D4 -0.00085 0.00003 -0.00062 0.00141 0.00054 -0.00031 D5 0.01435 -0.00013 -0.00093 0.00398 0.00302 0.01737 D6 -3.13260 -0.00008 0.00024 0.00029 0.00088 -3.13171 D7 2.86938 0.00014 -0.00974 -0.06616 -0.07722 2.79216 D8 -0.27756 0.00018 -0.00857 -0.06985 -0.07936 -0.35692 D9 0.00051 0.00001 -0.00001 0.00240 0.00252 0.00303 D10 3.14157 0.00000 -0.00018 0.00059 0.00032 3.14188 D11 3.14286 0.00000 -0.00015 0.00225 0.00222 3.14508 D12 0.00073 -0.00001 -0.00031 0.00044 0.00002 0.00075 D13 -0.01395 0.00015 0.00126 -0.00272 -0.00123 -0.01518 D14 -2.88989 -0.00001 0.00710 0.05211 0.05767 -2.83221 D15 3.12725 0.00015 0.00095 0.00137 0.00287 3.13012 D16 0.25131 -0.00001 0.00679 0.05620 0.06178 0.31309 D17 0.00014 0.00001 0.00042 -0.00073 -0.00021 -0.00007 D18 3.14097 0.00002 0.00055 -0.00059 0.00009 3.14106 D19 3.14292 -0.00001 -0.00024 -0.00089 -0.00127 3.14165 D20 0.00057 0.00000 -0.00011 -0.00074 -0.00097 -0.00040 D21 0.00466 -0.00006 -0.00083 0.00063 -0.00044 0.00422 D22 3.14659 -0.00006 -0.00057 -0.00284 -0.00393 3.14266 D23 3.14505 -0.00004 -0.00017 0.00079 0.00064 3.14569 D24 0.00379 -0.00004 0.00010 -0.00269 -0.00286 0.00093 D25 1.24042 -0.00008 0.05250 -0.11235 -0.05960 1.18083 D26 -2.09843 0.00010 0.04716 -0.15836 -0.11145 -2.20988 D27 -1.58055 -0.00005 0.00966 -0.25843 -0.24874 -1.82929 D28 0.52589 -0.00011 0.00891 -0.25298 -0.24406 0.28182 D29 -3.66733 -0.00007 0.00912 -0.25587 -0.24675 -3.91409 Item Value Threshold Converged? Maximum Force 0.007419 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.620108 0.001800 NO RMS Displacement 0.159833 0.001200 NO Predicted change in Energy=-1.032564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.338067 0.206776 -0.115102 2 6 -1.301351 0.202635 1.331198 3 5 0.038798 0.007699 -0.550839 4 1 -2.287785 0.349230 -0.614454 5 6 -0.117269 0.021515 2.100436 6 6 1.349956 -0.198401 0.069528 7 1 -2.240435 0.344789 1.874375 8 6 1.160167 -0.171665 1.488778 9 1 -0.189117 0.030318 3.184431 10 1 2.340513 -0.349296 -0.344168 11 1 2.022871 -0.303838 2.148007 12 6 0.170465 -0.025201 -3.375207 13 1 -0.744942 -0.385424 -3.850588 14 1 0.411547 -0.690049 -2.525492 15 1 0.037227 1.003298 -3.027523 16 1 1.011879 -0.076689 -4.072041 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446772 0.000000 3 B 1.457826 2.318634 0.000000 4 H 1.082409 2.186345 2.352377 0.000000 5 C 2.536390 1.423580 2.655900 3.491298 0.000000 6 C 2.724652 2.963456 1.465083 3.741776 2.515094 7 H 2.188911 1.094133 3.345175 2.489283 2.159501 8 C 2.992795 2.494795 2.334454 4.072258 1.429436 9 H 3.498305 2.168232 3.742285 4.351739 1.086409 10 H 3.727417 4.046560 2.338386 4.688510 3.486299 11 H 4.083907 3.460367 3.364130 5.161341 2.165252 12 C 3.599690 4.936436 2.827627 3.715501 5.483396 13 H 3.828362 5.244646 3.414254 3.659596 5.997854 14 H 3.110535 4.313347 2.127216 3.466779 4.710114 15 H 3.317843 4.629395 2.669304 3.414145 5.223383 16 H 4.610853 5.884220 3.654158 4.798343 6.275674 6 7 8 9 10 6 C 0.000000 7 H 4.055051 0.000000 8 C 1.432133 3.461142 0.000000 9 H 3.481907 2.454189 2.176375 0.000000 10 H 1.084028 5.137000 2.187340 4.358227 0.000000 11 H 2.187237 4.321038 1.093760 2.465507 2.512748 12 C 3.645188 5.788561 4.965814 6.569721 3.741836 13 H 4.448694 5.961955 5.673090 7.069177 4.670793 14 H 2.802938 5.240489 4.116250 5.786445 2.931756 15 H 3.571983 5.445180 4.799844 6.291764 3.786163 16 H 4.157127 6.790806 5.563607 7.355966 3.966941 11 12 13 14 15 11 H 0.000000 12 C 5.832233 0.000000 13 H 6.606859 1.092574 0.000000 14 H 4.958540 1.105513 1.784976 0.000000 15 H 5.695393 1.093823 1.793816 1.805429 0.000000 16 H 6.305768 1.093712 1.797436 1.768735 1.790904 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.030027 1.358404 0.000179 2 6 -1.412816 1.251859 -0.000234 3 5 0.532256 -0.010143 0.010345 4 1 0.482544 2.341683 -0.000746 5 6 -2.123460 0.018344 -0.002737 6 6 -0.023451 -1.365722 0.002385 7 1 -2.001110 2.174376 -0.001175 8 6 -1.450281 -1.242654 -0.001427 9 1 -3.209678 0.038402 -0.006173 10 1 0.438029 -2.346615 0.002238 11 1 -2.066704 -2.146164 -0.003586 12 6 3.359867 -0.009052 0.001119 13 1 3.794323 0.863936 -0.491686 14 1 2.528204 -0.387594 -0.621136 15 1 2.997558 0.259750 0.997576 16 1 4.096240 -0.814139 0.077251 ---------------------------------------------------------- Rotational constants (GHZ): 4.7842220 1.6346866 1.2281132 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.9648185012 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.151D-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) = -256.534254909 A.U. after 13 cycles Convg = 0.4572D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14882205 words. Actual scratch disk usage= 13550886 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3160514907D-01 E2= -0.7024900643D-01 alpha-beta T2 = 0.1896914286D+00 E2= -0.4492925368D+00 beta-beta T2 = 0.3160514907D-01 E2= -0.7024900643D-01 ANorm= 0.1119330928D+01 E2 = -0.5897905497D+00 EUMP2 = -0.25712404545908D+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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003018858 0.000069405 0.010495978 2 6 0.003822275 -0.000700446 0.004288250 3 5 0.001267444 -0.000750442 0.002700096 4 1 0.001482609 -0.000299337 -0.002568696 5 6 0.002355633 -0.000280508 -0.016329427 6 6 -0.003230595 0.000898597 0.001690548 7 1 0.001514254 -0.000254462 -0.003263490 8 6 -0.008434389 0.001406796 0.008429669 9 1 0.000243934 -0.000008542 -0.000340102 10 1 -0.000949222 0.000135672 -0.000678420 11 1 -0.000789862 0.000068330 -0.003677132 12 6 0.001965570 -0.002948379 0.003848289 13 1 0.000504697 0.000753300 0.000324334 14 1 -0.001565147 0.000489734 -0.003447838 15 1 -0.000267707 0.000152544 -0.001395975 16 1 -0.000938353 0.001267736 -0.000076082 ------------------------------------------------------------------- Cartesian Forces: Max 0.016329427 RMS 0.003757761 Internal Forces: Max 0.010777217 RMS 0.002523822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 21 22 Trust test= 1.52D+00 RLast= 5.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00070 0.00392 0.00986 0.02028 Eigenvalues --- 0.02055 0.02073 0.02081 0.02084 0.02100 Eigenvalues --- 0.02126 0.02158 0.02644 0.06181 0.10037 Eigenvalues --- 0.10274 0.11341 0.14201 0.16000 0.16001 Eigenvalues --- 0.16069 0.16123 0.16288 0.17667 0.19389 Eigenvalues --- 0.21811 0.26162 0.35653 0.35706 0.35764 Eigenvalues --- 0.35980 0.36371 0.36555 0.37080 0.37248 Eigenvalues --- 0.37438 0.38046 0.39302 0.41807 0.42774 Eigenvalues --- 0.46219 2.889461000.000001000.000001000.00000 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=-6.38193832D-04. Quartic linear search produced a step of -0.14476. Iteration 1 RMS(Cart)= 0.18506303 RMS(Int)= 0.01697866 Iteration 2 RMS(Cart)= 0.02491849 RMS(Int)= 0.00337336 Iteration 3 RMS(Cart)= 0.00569505 RMS(Int)= 0.00139649 Iteration 4 RMS(Cart)= 0.00217741 RMS(Int)= 0.00036890 Iteration 5 RMS(Cart)= 0.00056869 RMS(Int)= 0.00015583 Iteration 6 RMS(Cart)= 0.00020664 RMS(Int)= 0.00007972 Iteration 7 RMS(Cart)= 0.00006233 RMS(Int)= 0.00007179 Iteration 8 RMS(Cart)= 0.00001943 RMS(Int)= 0.00007050 Iteration 9 RMS(Cart)= 0.00000680 RMS(Int)= 0.00007039 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 2.73400 -0.00760 -0.00077 -0.00502 -0.00578 2.72822 R2 2.75489 -0.00411 -0.00052 0.00244 0.00190 2.75679 R3 2.04546 -0.00016 -0.00004 0.00101 0.00097 2.04643 R4 2.69018 -0.00929 -0.00100 -0.00049 -0.00148 2.68870 R5 2.76861 -0.00597 -0.00090 -0.00322 -0.00414 2.76446 R6 2.06761 -0.00295 -0.00035 -0.00202 -0.00237 2.06524 R7 2.70124 -0.01078 -0.00133 -0.00434 -0.00565 2.69559 R8 2.70634 -0.00310 0.00003 0.00587 0.00590 2.71224 R9 2.05302 -0.00036 -0.00003 0.00095 0.00092 2.05394 R10 2.04852 -0.00063 -0.00013 -0.00010 -0.00023 2.04829 R11 2.06691 -0.00285 -0.00032 -0.00201 -0.00233 2.06458 R12 2.06466 -0.00081 0.00001 -0.00152 -0.00152 2.06315 R13 4.01986 0.00073 0.00584 0.13410 0.13994 4.15979 R14 2.08912 -0.00282 -0.00074 -0.00196 -0.00270 2.08641 R15 2.06703 -0.00027 -0.00017 0.00296 0.00278 2.06981 R16 2.06682 -0.00073 -0.00015 0.00077 0.00061 2.06743 A1 1.84880 0.00101 -0.00027 0.00948 0.00916 1.85796 A2 2.07582 0.00254 0.00059 0.01757 0.01818 2.09400 A3 2.35854 -0.00355 -0.00032 -0.02707 -0.02736 2.33118 A4 2.16718 -0.00223 -0.00034 -0.01023 -0.01058 2.15659 A5 2.40073 -0.00065 0.00080 -0.00297 -0.00206 2.39866 A6 2.06477 -0.00102 -0.00020 -0.00162 -0.00182 2.06295 A7 2.05124 0.00326 0.00054 0.01185 0.01239 2.06362 A8 2.12856 0.00417 0.00057 0.00620 0.00678 2.13535 A9 1.87381 -0.00146 -0.00084 -0.00372 -0.00463 1.86918 A10 2.14719 -0.00084 0.00007 0.00130 0.00137 2.14856 A11 2.07501 -0.00186 -0.00023 -0.00207 -0.00231 2.07270 A12 2.07962 -0.00231 -0.00034 -0.00412 -0.00447 2.07514 A13 2.31279 -0.00029 0.00062 -0.00131 -0.00069 2.31210 A14 2.09658 0.00175 0.00023 0.00500 0.00523 2.10181 A15 2.05252 0.00296 0.00047 0.01198 0.01245 2.06497 A16 2.08348 -0.00212 -0.00054 -0.01328 -0.01382 2.06965 A17 2.08030 -0.00063 -0.00802 0.08757 0.07964 2.15994 A18 1.76207 0.00133 0.00932 -0.08754 -0.07811 1.68396 A19 1.89532 -0.00006 0.00062 -0.01146 -0.01082 1.88450 A20 2.06919 -0.00142 0.03593 -0.09285 -0.05692 2.01227 A21 1.92437 -0.00118 -0.00013 -0.00683 -0.00693 1.91745 A22 1.92594 0.00162 -0.00148 0.02005 0.01853 1.94448 A23 1.93033 -0.00048 -0.00043 0.00435 0.00394 1.93426 A24 1.86882 0.00171 0.00082 0.01548 0.01626 1.88507 A25 1.91824 -0.00149 0.00061 -0.02061 -0.02009 1.89815 D1 -0.00910 0.00011 0.00049 -0.00318 -0.00267 -0.01178 D2 3.13853 0.00011 0.00024 -0.00010 0.00021 3.13873 D3 3.13525 0.00004 0.00017 0.00116 0.00131 3.13655 D4 -0.00031 0.00004 -0.00008 0.00424 0.00419 0.00388 D5 0.01737 -0.00016 -0.00044 -0.00389 -0.00438 0.01298 D6 -3.13171 -0.00012 -0.00013 -0.00744 -0.00756 -3.13927 D7 2.79216 0.00032 0.01118 -0.02942 -0.01823 2.77393 D8 -0.35692 0.00036 0.01149 -0.03296 -0.02141 -0.37833 D9 0.00303 -0.00004 -0.00036 0.00564 0.00530 0.00832 D10 3.14188 0.00002 -0.00005 0.00132 0.00129 3.14318 D11 3.14508 -0.00006 -0.00032 0.00409 0.00375 3.14884 D12 0.00075 0.00001 0.00000 -0.00024 -0.00025 0.00050 D13 -0.01518 0.00011 0.00018 0.00736 0.00760 -0.00759 D14 -2.83221 -0.00010 -0.00835 0.00756 -0.00085 -2.83306 D15 3.13012 0.00010 -0.00042 0.01912 0.01873 3.14885 D16 0.31309 -0.00012 -0.00894 0.01932 0.01028 0.32337 D17 -0.00007 -0.00003 0.00003 -0.00144 -0.00143 -0.00150 D18 3.14106 -0.00002 -0.00001 0.00012 0.00011 3.14118 D19 3.14165 0.00002 0.00018 -0.00416 -0.00404 3.13762 D20 -0.00040 0.00003 0.00014 -0.00261 -0.00249 -0.00290 D21 0.00422 0.00002 0.00006 -0.00379 -0.00377 0.00046 D22 3.14266 0.00003 0.00057 -0.01383 -0.01330 3.12936 D23 3.14569 -0.00003 -0.00009 -0.00101 -0.00115 3.14454 D24 0.00093 -0.00003 0.00041 -0.01105 -0.01068 -0.00975 D25 1.18083 -0.00003 0.00863 0.38379 0.39275 1.57358 D26 -2.20988 0.00004 0.01613 0.37037 0.38616 -1.82372 D27 -1.82929 0.00015 0.03601 -0.13898 -0.10296 -1.93225 D28 0.28182 -0.00035 0.03533 -0.14233 -0.10709 0.17473 D29 -3.91409 -0.00020 0.03572 -0.14659 -0.11078 -4.02487 Item Value Threshold Converged? Maximum Force 0.010777 0.000450 NO RMS Force 0.002524 0.000300 NO Maximum Displacement 0.564133 0.001800 NO RMS Displacement 0.190774 0.001200 NO Predicted change in Energy=-2.045625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.489268 0.153062 0.018955 2 6 -1.340527 0.184192 1.454646 3 5 -0.150076 -0.025406 -0.531417 4 1 -2.470418 0.263375 -0.425902 5 6 -0.090329 0.043626 2.119179 6 6 1.212000 -0.183464 -0.021699 7 1 -2.237974 0.316870 2.064046 8 6 1.135143 -0.132010 1.410573 9 1 -0.069449 0.072238 3.205499 10 1 2.168672 -0.307328 -0.515957 11 1 2.057866 -0.229496 1.987368 12 6 0.310977 -0.041971 -3.347196 13 1 -0.561313 -0.157262 -3.993556 14 1 0.248404 -0.804563 -2.551246 15 1 0.333770 0.970496 -2.929986 16 1 1.235248 -0.212594 -3.907132 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443711 0.000000 3 B 1.458833 2.324984 0.000000 4 H 1.082923 2.195310 2.340623 0.000000 5 C 2.525855 1.422798 2.652168 3.491496 0.000000 6 C 2.722453 2.971558 1.462890 3.731387 2.516146 7 H 2.183985 1.092878 3.348566 2.501346 2.165659 8 C 2.984191 2.496170 2.331197 4.065592 1.426447 9 H 3.489481 2.166485 3.739061 4.357552 1.086898 10 H 3.725401 4.054546 2.335875 4.674930 3.488581 11 H 4.074697 3.464679 3.355732 5.154818 2.169496 12 C 3.822289 5.082942 2.853323 4.045165 5.481754 13 H 4.130090 5.514224 3.488969 4.068142 6.134143 14 H 3.246919 4.421483 2.201268 3.612420 4.758890 15 H 3.562011 4.758839 2.641791 3.825432 5.151021 16 H 4.792792 5.961604 3.653713 5.106611 6.175697 6 7 8 9 10 6 C 0.000000 7 H 4.062387 0.000000 8 C 1.435255 3.465030 0.000000 9 H 3.481710 2.462775 2.171294 0.000000 10 H 1.083907 5.144372 2.193271 4.359185 0.000000 11 H 2.180357 4.331124 1.092527 2.469890 2.506985 12 C 3.448303 5.992283 4.829463 6.564722 3.396668 13 H 4.349824 6.303216 5.664204 7.219487 4.423689 14 H 2.777209 5.361027 4.115172 5.831803 2.842019 15 H 3.249776 5.655214 4.549524 6.213987 3.290476 16 H 3.885612 6.928100 5.319258 7.236912 3.518569 11 12 13 14 15 11 H 0.000000 12 C 5.616436 0.000000 13 H 6.529683 1.091771 0.000000 14 H 4.919743 1.104082 1.776203 0.000000 15 H 5.347229 1.095296 1.790026 1.817021 0.000000 16 H 5.951648 1.094037 1.799489 1.778402 1.779657 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.191055 1.452465 -0.025155 2 6 -1.599807 1.139043 0.013408 3 5 0.516025 0.176476 -0.034232 4 1 0.133404 2.485613 -0.032561 5 6 -2.110233 -0.189018 0.022124 6 6 0.172788 -1.245564 -0.028039 7 1 -2.312798 1.967130 0.030704 8 6 -1.259415 -1.333788 0.003093 9 1 -3.187008 -0.335219 0.045097 10 1 0.778195 -2.144636 -0.030181 11 1 -1.721992 -2.323481 0.015105 12 6 3.366101 0.054657 0.026473 13 1 3.908287 0.977223 -0.190022 14 1 2.585105 -0.070318 -0.743868 15 1 2.932463 0.104857 1.031018 16 1 4.033946 -0.810324 -0.025561 ---------------------------------------------------------- Rotational constants (GHZ): 4.7980677 1.6272770 1.2252744 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.9247588385 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.090D-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) = -256.534410187 A.U. after 14 cycles Convg = 0.5873D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14904561 words. Actual scratch disk usage= 13572733 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3157342310D-01 E2= -0.7021294016D-01 alpha-beta T2 = 0.1894998034D+00 E2= -0.4490699279D+00 beta-beta T2 = 0.3157342310D-01 E2= -0.7021294016D-01 ANorm= 0.1119216981D+01 E2 = -0.5894958082D+00 EUMP2 = -0.25712390599494D+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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 3.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002651302 0.000638519 0.004653239 2 6 0.005195954 -0.001427678 0.001517302 3 5 0.003005251 -0.000435867 0.003980498 4 1 0.000607975 -0.000132868 -0.000696900 5 6 0.000702020 -0.000307894 -0.012181245 6 6 -0.003737495 0.001480333 0.004089382 7 1 0.001318998 -0.000260106 -0.002272822 8 6 -0.005876878 0.000930487 0.004658169 9 1 0.000112943 0.000084690 -0.000506560 10 1 -0.000912750 -0.000251574 -0.000103156 11 1 -0.001383711 0.000067459 -0.001708323 12 6 -0.001025631 -0.002026863 0.002199485 13 1 0.000626903 0.001002122 -0.001388608 14 1 0.000702832 0.002320556 -0.002712158 15 1 -0.000847394 -0.001165783 0.000385948 16 1 -0.001140319 -0.000515531 0.000085748 ------------------------------------------------------------------- Cartesian Forces: Max 0.012181245 RMS 0.002771411 Internal Forces: Max 0.009761120 RMS 0.002242101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 21 22 Trust test=-6.82D-01 RLast= 6.15D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00034 0.00071 0.00392 0.00985 0.02028 Eigenvalues --- 0.02054 0.02073 0.02080 0.02085 0.02100 Eigenvalues --- 0.02126 0.02158 0.02649 0.06178 0.09921 Eigenvalues --- 0.10223 0.11334 0.14193 0.16000 0.16001 Eigenvalues --- 0.16067 0.16123 0.16287 0.17664 0.19375 Eigenvalues --- 0.21811 0.26160 0.35653 0.35706 0.35764 Eigenvalues --- 0.35980 0.36369 0.36555 0.37080 0.37248 Eigenvalues --- 0.37438 0.38046 0.39301 0.41791 0.42775 Eigenvalues --- 0.46222 2.889451000.000001000.000001000.00000 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=-4.58807557D-04. Quartic linear search produced a step of -0.57756. Iteration 1 RMS(Cart)= 0.27281874 RMS(Int)= 0.03106007 Iteration 2 RMS(Cart)= 0.04152902 RMS(Int)= 0.00907827 Iteration 3 RMS(Cart)= 0.01699318 RMS(Int)= 0.00385625 Iteration 4 RMS(Cart)= 0.00547932 RMS(Int)= 0.00194054 Iteration 5 RMS(Cart)= 0.00289655 RMS(Int)= 0.00081486 Iteration 6 RMS(Cart)= 0.00090879 RMS(Int)= 0.00067721 Iteration 7 RMS(Cart)= 0.00048254 RMS(Int)= 0.00060288 Iteration 8 RMS(Cart)= 0.00016358 RMS(Int)= 0.00059635 Iteration 9 RMS(Cart)= 0.00008194 RMS(Int)= 0.00059424 Iteration 10 RMS(Cart)= 0.00003067 RMS(Int)= 0.00059394 Iteration 11 RMS(Cart)= 0.00001385 RMS(Int)= 0.00059389 Iteration 12 RMS(Cart)= 0.00000577 RMS(Int)= 0.00059388 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 2.72822 -0.00651 0.00334 0.00008 0.00342 2.73163 R2 2.75679 -0.00411 -0.00110 -0.00296 -0.00409 2.75271 R3 2.04643 -0.00028 -0.00056 -0.00029 -0.00086 2.04557 R4 2.68870 -0.00841 0.00085 -0.00252 -0.00164 2.68706 R5 2.76446 -0.00449 0.00239 -0.00150 0.00086 2.76532 R6 2.06524 -0.00238 0.00137 0.00019 0.00156 2.06680 R7 2.69559 -0.00976 0.00326 -0.00159 0.00170 2.69730 R8 2.71224 -0.00395 -0.00341 -0.00239 -0.00579 2.70644 R9 2.05394 -0.00050 -0.00053 -0.00067 -0.00120 2.05274 R10 2.04829 -0.00073 0.00013 -0.00027 -0.00014 2.04814 R11 2.06458 -0.00208 0.00135 0.00046 0.00180 2.06638 R12 2.06315 0.00022 0.00088 0.00165 0.00252 2.06567 R13 4.15979 0.00114 -0.08082 0.02653 -0.05429 4.10550 R14 2.08641 -0.00293 0.00156 -0.00253 -0.00097 2.08544 R15 2.06981 -0.00095 -0.00161 -0.00092 -0.00252 2.06729 R16 2.06743 -0.00093 -0.00035 -0.00054 -0.00090 2.06653 A1 1.85796 -0.00044 -0.00529 -0.00563 -0.01100 1.84696 A2 2.09400 0.00113 -0.01050 -0.00842 -0.01888 2.07512 A3 2.33118 -0.00069 0.01580 0.01410 0.02993 2.36111 A4 2.15659 -0.00025 0.00611 0.00495 0.01103 2.16763 A5 2.39866 -0.00066 0.00119 0.00423 0.00561 2.40427 A6 2.06295 -0.00105 0.00105 0.00254 0.00360 2.06655 A7 2.06362 0.00130 -0.00715 -0.00747 -0.01461 2.04901 A8 2.13535 0.00279 -0.00392 -0.00301 -0.00691 2.12844 A9 1.86918 -0.00053 0.00268 -0.00143 0.00113 1.87031 A10 2.14856 -0.00090 -0.00079 0.00095 0.00016 2.14871 A11 2.07270 -0.00128 0.00133 0.00124 0.00256 2.07526 A12 2.07514 -0.00151 0.00258 0.00177 0.00435 2.07949 A13 2.31210 -0.00024 0.00040 0.00533 0.00575 2.31785 A14 2.10181 0.00078 -0.00302 -0.00376 -0.00679 2.09502 A15 2.06497 0.00120 -0.00719 -0.00826 -0.01546 2.04952 A16 2.06965 -0.00030 0.00798 0.00732 0.01530 2.08495 A17 2.15994 -0.00363 -0.04600 -0.07362 -0.12060 2.03934 A18 1.68396 0.00425 0.04511 0.08035 0.12569 1.80965 A19 1.88450 0.00274 0.00625 0.00405 0.01031 1.89481 A20 2.01227 -0.00075 0.03287 0.07989 0.11277 2.12504 A21 1.91745 -0.00056 0.00400 0.00090 0.00491 1.92236 A22 1.94448 -0.00154 -0.01070 -0.01344 -0.02414 1.92034 A23 1.93426 -0.00120 -0.00227 -0.00101 -0.00327 1.93099 A24 1.88507 -0.00047 -0.00939 -0.00073 -0.01013 1.87494 A25 1.89815 0.00100 0.01160 0.00996 0.02155 1.91970 D1 -0.01178 0.00036 0.00154 0.00687 0.00818 -0.00360 D2 3.13873 0.00024 -0.00012 0.00226 0.00150 3.14024 D3 3.13655 0.00010 -0.00076 0.00229 0.00160 3.13815 D4 0.00388 -0.00001 -0.00242 -0.00233 -0.00508 -0.00120 D5 0.01298 -0.00030 0.00253 -0.00351 -0.00116 0.01182 D6 -3.13927 -0.00015 0.00436 0.00181 0.00671 -3.13256 D7 2.77393 0.00024 0.01053 0.05901 0.06747 2.84140 D8 -0.37833 0.00039 0.01236 0.06433 0.07534 -0.30298 D9 0.00832 -0.00024 -0.00306 -0.00622 -0.00901 -0.00069 D10 3.14318 0.00001 -0.00075 -0.00160 -0.00243 3.14075 D11 3.14884 -0.00021 -0.00217 -0.00468 -0.00668 3.14216 D12 0.00050 0.00004 0.00014 -0.00005 -0.00010 0.00041 D13 -0.00759 0.00006 -0.00439 -0.00115 -0.00498 -0.01257 D14 -2.83306 0.00057 0.00049 -0.03317 -0.03533 -2.86839 D15 3.14885 -0.00026 -0.01082 -0.01263 -0.02248 3.12637 D16 0.32337 0.00025 -0.00594 -0.04466 -0.05283 0.27054 D17 -0.00150 -0.00005 0.00083 0.00043 0.00138 -0.00012 D18 3.14118 -0.00008 -0.00007 -0.00111 -0.00096 3.14022 D19 3.13762 0.00014 0.00233 0.00444 0.00643 3.14404 D20 -0.00290 0.00011 0.00144 0.00290 0.00409 0.00119 D21 0.00046 0.00014 0.00217 0.00277 0.00448 0.00494 D22 3.12936 0.00040 0.00768 0.01268 0.01943 3.14879 D23 3.14454 -0.00006 0.00066 -0.00123 -0.00062 3.14392 D24 -0.00975 0.00021 0.00617 0.00869 0.01432 0.00458 D25 1.57358 -0.00099 -0.22684 -0.30864 -0.53458 1.03900 D26 -1.82372 -0.00095 -0.22303 -0.26898 -0.49291 -2.31663 D27 -1.93225 -0.00038 0.05947 0.01389 0.07336 -1.85890 D28 0.17473 -0.00024 0.06185 0.00944 0.07127 0.24600 D29 -4.02487 -0.00022 0.06398 0.01323 0.07722 -3.94764 Item Value Threshold Converged? Maximum Force 0.009761 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 0.872259 0.001800 NO RMS Displacement 0.258090 0.001200 NO Predicted change in Energy=-5.055949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.254337 0.216472 -0.105889 2 6 -1.254937 0.212845 1.339625 3 5 0.129545 -0.004928 -0.503054 4 1 -2.189477 0.370271 -0.628959 5 6 -0.094739 0.020027 2.138783 6 6 1.421285 -0.225999 0.148034 7 1 -2.204465 0.367471 1.859892 8 6 1.193495 -0.191141 1.561562 9 1 -0.194140 0.033039 3.220410 10 1 2.420146 -0.396692 -0.236453 11 1 2.034705 -0.333565 2.245508 12 6 0.154413 -0.019018 -3.411766 13 1 -0.718325 -0.488780 -3.872778 14 1 0.472898 -0.635380 -2.553555 15 1 -0.095457 0.991414 -3.075103 16 1 0.989746 0.017625 -4.116576 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445519 0.000000 3 B 1.456669 2.315098 0.000000 4 H 1.082470 2.184827 2.352549 0.000000 5 C 2.534130 1.421933 2.651458 3.488695 0.000000 6 C 2.723823 2.962201 1.463346 3.741237 2.514347 7 H 2.188570 1.093705 3.342124 2.488897 2.156257 8 C 2.989720 2.491442 2.330087 4.069160 1.427349 9 H 3.495988 2.166789 3.737699 4.348877 1.086262 10 H 3.727579 4.044971 2.339105 4.689448 3.484257 11 H 4.080368 3.455565 3.360391 5.157679 2.161238 12 C 3.601230 4.961426 2.908853 3.659151 5.556276 13 H 3.869644 5.286717 3.508282 3.663963 6.065197 14 H 3.114492 4.343011 2.172537 3.435644 4.771772 15 H 3.280208 4.630376 2.767446 3.279384 5.303602 16 H 4.600115 5.903121 3.714566 4.732367 6.348672 6 7 8 9 10 6 C 0.000000 7 H 4.053237 0.000000 8 C 1.432189 3.456470 0.000000 9 H 3.480832 2.450360 2.174296 0.000000 10 H 1.083831 5.134748 2.186271 4.355348 0.000000 11 H 2.187979 4.314013 1.093480 2.460199 2.512505 12 C 3.784175 5.788269 5.083632 6.641533 3.919030 13 H 4.562227 5.983752 5.768510 7.131647 4.804305 14 H 2.892337 5.258564 4.201285 5.850675 3.036068 15 H 3.764467 5.402906 4.955653 6.368807 4.038939 16 H 4.293306 6.785539 5.685626 7.431903 4.156087 11 12 13 14 15 11 H 0.000000 12 C 5.969856 0.000000 13 H 6.710938 1.093106 0.000000 14 H 5.055822 1.103568 1.783495 0.000000 15 H 5.882351 1.093961 1.793105 1.800417 0.000000 16 H 6.456886 1.093563 1.798163 1.771040 1.791814 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.080479 -1.317804 0.002188 2 6 1.364597 -1.282244 -0.001640 3 5 -0.511999 0.073462 0.009701 4 1 -0.580077 -2.278087 0.001328 5 6 2.134581 -0.086829 -0.002565 6 6 0.106652 1.399583 0.002389 7 1 1.908373 -2.231187 -0.004141 8 6 1.525421 1.204002 -0.000552 9 1 3.218344 -0.160382 -0.006067 10 1 -0.302647 2.403145 -0.002922 11 1 2.188171 2.073744 -0.003819 12 6 -3.420492 0.028734 0.000163 13 1 -3.862133 -0.766720 -0.605714 14 1 -2.572804 0.464546 -0.556033 15 1 -3.073709 -0.374317 0.956218 16 1 -4.145197 0.829295 0.172746 ---------------------------------------------------------- Rotational constants (GHZ): 4.7977661 1.5917143 1.2045051 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.2343498576 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.142D-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) = -256.535084374 A.U. after 17 cycles Convg = 0.6603D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14852397 words. Actual scratch disk usage= 13521765 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3151229817D-01 E2= -0.7010157554D-01 alpha-beta T2 = 0.1893655502D+00 E2= -0.4488429258D+00 beta-beta T2 = 0.3151229817D-01 E2= -0.7010157554D-01 ANorm= 0.1119102384D+01 E2 = -0.5890460768D+00 EUMP2 = -0.25712413045035D+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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001940164 -0.000082467 0.010057243 2 6 0.002850851 -0.000330453 0.004964680 3 5 0.000350498 -0.000347781 0.002021184 4 1 0.001713558 -0.000330832 -0.002618095 5 6 0.002574582 -0.000372958 -0.015308881 6 6 -0.001991616 0.000406442 0.000803281 7 1 0.001163789 -0.000186471 -0.003363597 8 6 -0.008007784 0.001205565 0.008553949 9 1 0.000235337 -0.000024258 -0.000245733 10 1 -0.000877586 0.000357113 -0.000844929 11 1 -0.000203134 0.000038477 -0.003981658 12 6 0.001901674 -0.001608241 0.003681722 13 1 0.000801598 0.000731604 0.000364335 14 1 -0.001125430 -0.000214648 -0.002557439 15 1 -0.000130388 -0.000181098 -0.001376297 16 1 -0.001196114 0.000940007 -0.000149768 ------------------------------------------------------------------- Cartesian Forces: Max 0.015308881 RMS 0.003536173 Internal Forces: Max 0.009147092 RMS 0.002285281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 22 24 Trust test= 1.68D+00 RLast= 2.41D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00053 0.00065 0.00402 0.00593 0.02031 Eigenvalues --- 0.02054 0.02072 0.02075 0.02086 0.02105 Eigenvalues --- 0.02127 0.02158 0.02686 0.06955 0.09839 Eigenvalues --- 0.10189 0.11173 0.14155 0.15896 0.16000 Eigenvalues --- 0.16009 0.16090 0.16359 0.17719 0.19525 Eigenvalues --- 0.21846 0.26667 0.35516 0.35673 0.35787 Eigenvalues --- 0.36002 0.36364 0.36554 0.37088 0.37267 Eigenvalues --- 0.37433 0.38067 0.39307 0.41655 0.42734 Eigenvalues --- 0.46116 1.435841000.000001000.000001000.00000 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=-1.35382344D-03. Quartic linear search produced a step of -0.17070. Iteration 1 RMS(Cart)= 0.17340071 RMS(Int)= 0.01368063 Iteration 2 RMS(Cart)= 0.01960830 RMS(Int)= 0.00415219 Iteration 3 RMS(Cart)= 0.00589584 RMS(Int)= 0.00125467 Iteration 4 RMS(Cart)= 0.00204435 RMS(Int)= 0.00055115 Iteration 5 RMS(Cart)= 0.00061489 RMS(Int)= 0.00033691 Iteration 6 RMS(Cart)= 0.00021526 RMS(Int)= 0.00031221 Iteration 7 RMS(Cart)= 0.00006443 RMS(Int)= 0.00030935 Iteration 8 RMS(Cart)= 0.00002214 RMS(Int)= 0.00030899 Iteration 9 RMS(Cart)= 0.00000683 RMS(Int)= 0.00030897 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 2.73163 -0.00659 0.00040 -0.01589 -0.01548 2.71615 R2 2.75271 -0.00343 0.00037 -0.00125 -0.00080 2.75191 R3 2.04557 -0.00026 -0.00002 0.00133 0.00131 2.04688 R4 2.68706 -0.00784 0.00053 -0.00960 -0.00914 2.67793 R5 2.76532 -0.00530 0.00056 -0.01299 -0.01235 2.75298 R6 2.06680 -0.00264 0.00014 -0.00580 -0.00566 2.06115 R7 2.69730 -0.00915 0.00067 -0.01810 -0.01750 2.67979 R8 2.70644 -0.00250 -0.00002 0.00762 0.00759 2.71403 R9 2.05274 -0.00027 0.00005 0.00066 0.00070 2.05344 R10 2.04814 -0.00057 0.00006 -0.00136 -0.00130 2.04684 R11 2.06638 -0.00265 0.00009 -0.00529 -0.00520 2.06117 R12 2.06567 -0.00111 -0.00017 -0.00105 -0.00122 2.06445 R13 4.10550 0.00017 -0.01462 0.26994 0.25532 4.36082 R14 2.08544 -0.00242 0.00063 -0.01127 -0.01064 2.07480 R15 2.06729 -0.00056 -0.00004 0.00370 0.00366 2.07095 R16 2.06653 -0.00079 0.00005 -0.00063 -0.00058 2.06595 A1 1.84696 0.00099 0.00031 0.01201 0.01250 1.85946 A2 2.07512 0.00271 0.00012 0.02755 0.02758 2.10270 A3 2.36111 -0.00370 -0.00044 -0.03955 -0.04008 2.32103 A4 2.16763 -0.00255 -0.00008 -0.01634 -0.01640 2.15123 A5 2.40427 -0.00010 -0.00061 0.00144 0.00045 2.40472 A6 2.06655 -0.00120 -0.00030 -0.00041 -0.00072 2.06583 A7 2.04901 0.00375 0.00038 0.01675 0.01712 2.06613 A8 2.12844 0.00415 0.00002 0.01142 0.01137 2.13981 A9 1.87031 -0.00163 0.00060 -0.01279 -0.01203 1.85828 A10 2.14871 -0.00086 -0.00026 0.00441 0.00416 2.15287 A11 2.07526 -0.00185 -0.00004 -0.00366 -0.00367 2.07159 A12 2.07949 -0.00229 0.00002 -0.00776 -0.00770 2.07179 A13 2.31785 -0.00033 -0.00086 0.00673 0.00578 2.32363 A14 2.09502 0.00196 0.00027 0.00607 0.00625 2.10127 A15 2.04952 0.00351 0.00051 0.01556 0.01607 2.06559 A16 2.08495 -0.00265 -0.00025 -0.01997 -0.02023 2.06472 A17 2.03934 0.00034 0.00699 0.04443 0.05104 2.09038 A18 1.80965 -0.00020 -0.00812 -0.02983 -0.03881 1.77084 A19 1.89481 -0.00023 0.00009 -0.01595 -0.01587 1.87894 A20 2.12504 -0.00171 -0.00953 0.03388 0.02435 2.14938 A21 1.92236 -0.00092 0.00034 -0.01337 -0.01302 1.90934 A22 1.92034 0.00156 0.00096 0.01390 0.01476 1.93509 A23 1.93099 -0.00065 -0.00011 0.00539 0.00527 1.93625 A24 1.87494 0.00168 -0.00105 0.03565 0.03450 1.90944 A25 1.91970 -0.00133 -0.00025 -0.02415 -0.02461 1.89509 D1 -0.00360 -0.00003 -0.00094 0.00467 0.00389 0.00029 D2 3.14024 -0.00001 -0.00029 0.00251 0.00256 3.14280 D3 3.13815 0.00000 -0.00050 0.00616 0.00563 3.14378 D4 -0.00120 0.00002 0.00015 0.00399 0.00430 0.00310 D5 0.01182 -0.00005 0.00095 -0.01614 -0.01528 -0.00345 D6 -3.13256 -0.00006 0.00014 -0.01329 -0.01357 -3.14613 D7 2.84140 0.00017 -0.00841 0.06286 0.05561 2.89701 D8 -0.30298 0.00016 -0.00921 0.06570 0.05732 -0.24566 D9 -0.00069 0.00005 0.00063 0.00180 0.00233 0.00164 D10 3.14075 0.00002 0.00019 0.00033 0.00058 3.14133 D11 3.14216 0.00002 0.00050 0.00041 0.00081 3.14297 D12 0.00041 -0.00001 0.00006 -0.00106 -0.00093 -0.00052 D13 -0.01257 0.00012 -0.00045 0.01698 0.01633 0.00376 D14 -2.86839 -0.00015 0.00618 -0.06372 -0.05633 -2.92472 D15 3.12637 0.00019 0.00064 0.02178 0.02197 3.14833 D16 0.27054 -0.00007 0.00726 -0.05891 -0.05069 0.21985 D17 -0.00012 0.00002 0.00001 -0.00106 -0.00114 -0.00125 D18 3.14022 0.00005 0.00014 0.00034 0.00038 3.14060 D19 3.14404 -0.00004 -0.00041 -0.00265 -0.00297 3.14108 D20 0.00119 -0.00001 -0.00027 -0.00125 -0.00145 -0.00026 D21 0.00494 -0.00008 -0.00012 -0.00592 -0.00587 -0.00093 D22 3.14879 -0.00014 -0.00105 -0.01000 -0.01064 3.13814 D23 3.14392 -0.00001 0.00030 -0.00425 -0.00398 3.13993 D24 0.00458 -0.00007 -0.00062 -0.00833 -0.00876 -0.00418 D25 1.03900 0.00009 0.02421 0.31741 0.34142 1.38042 D26 -2.31663 0.00023 0.01822 0.37257 0.39099 -1.92565 D27 -1.85890 0.00004 0.00505 -0.15890 -0.15384 -2.01274 D28 0.24600 -0.00029 0.00612 -0.17678 -0.17083 0.07517 D29 -3.94764 0.00000 0.00573 -0.17666 -0.17075 -4.11840 Item Value Threshold Converged? Maximum Force 0.009147 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.471504 0.001800 NO RMS Displacement 0.171608 0.001200 NO Predicted change in Energy=-3.806594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.420707 0.146039 0.027449 2 6 -1.330297 0.201192 1.460869 3 5 -0.068056 -0.073975 -0.465081 4 1 -2.377110 0.262294 -0.467549 5 6 -0.111011 0.058091 2.168703 6 6 1.268811 -0.238366 0.089953 7 1 -2.245904 0.359328 2.032101 8 6 1.130888 -0.151064 1.516852 9 1 -0.128445 0.110972 3.253910 10 1 2.242347 -0.396078 -0.357878 11 1 2.027277 -0.251476 2.130113 12 6 0.228372 -0.015206 -3.499944 13 1 -0.619647 -0.294992 -4.129272 14 1 0.262956 -0.717162 -2.656423 15 1 0.095559 1.013616 -3.146567 16 1 1.165906 -0.073113 -4.059302 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437326 0.000000 3 B 1.456248 2.319106 0.000000 4 H 1.083165 2.195073 2.333412 0.000000 5 C 2.511574 1.417097 2.637443 3.482345 0.000000 6 C 2.717569 2.971192 1.456812 3.722124 2.512568 7 H 2.178319 1.090711 3.341661 2.504972 2.160364 8 C 2.969382 2.486896 2.317643 4.051514 1.418086 9 H 3.475805 2.160460 3.724077 4.350707 1.086634 10 H 3.722947 4.053191 2.335210 4.667426 3.482553 11 H 4.058055 3.453419 3.340204 5.139108 2.160925 12 C 3.897174 5.204415 3.049871 4.007613 5.679270 13 H 4.256117 5.656933 3.712060 4.099690 6.328338 14 H 3.283749 4.509314 2.307647 3.566574 4.901296 15 H 3.623000 4.890967 2.898273 3.722326 5.404423 16 H 4.841501 6.064533 3.800143 5.056298 6.358914 6 7 8 9 10 6 C 0.000000 7 H 4.059852 0.000000 8 C 1.436205 3.453796 0.000000 9 H 3.476346 2.457261 2.161470 0.000000 10 H 1.083142 5.140723 2.193168 4.350030 0.000000 11 H 2.176624 4.317727 1.090727 2.457931 2.501452 12 C 3.744286 6.071725 5.099141 6.764450 3.751498 13 H 4.622914 6.405885 5.913020 7.410631 4.735466 14 H 2.963709 5.425446 4.300000 5.980889 3.050310 15 H 3.663201 5.720939 4.916895 6.467692 3.791137 16 H 4.153820 6.995188 5.576809 7.429152 3.868278 11 12 13 14 15 11 H 0.000000 12 C 5.915186 0.000000 13 H 6.796175 1.092460 0.000000 14 H 5.122559 1.097938 1.768191 0.000000 15 H 5.759804 1.095897 1.785969 1.806615 0.000000 16 H 6.251610 1.093255 1.800646 1.788349 1.777557 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.119508 1.396929 -0.043432 2 6 -1.542445 1.203479 0.017656 3 5 0.478569 0.069429 -0.070017 4 1 0.298881 2.395890 -0.059929 5 6 -2.152454 -0.075345 0.043416 6 6 0.030231 -1.316508 -0.048240 7 1 -2.184533 2.084780 0.043748 8 6 -1.404202 -1.279567 0.012780 9 1 -3.236479 -0.135473 0.088671 10 1 0.553730 -2.264568 -0.066342 11 1 -1.945332 -2.226309 0.036063 12 6 3.525985 0.021816 0.042677 13 1 4.092605 0.869184 -0.350233 14 1 2.698337 -0.175781 -0.651168 15 1 3.147909 0.268435 1.041290 16 1 4.156397 -0.868119 0.118844 ---------------------------------------------------------- Rotational constants (GHZ): 4.8052085 1.5213517 1.1652683 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.1422222076 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.988D-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) = -256.537223484 A.U. after 17 cycles Convg = 0.7808D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14833776 words. Actual scratch disk usage= 13503644 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3130007144D-01 E2= -0.6982350690D-01 alpha-beta T2 = 0.1883211253D+00 E2= -0.4475920365D+00 beta-beta T2 = 0.3130007144D-01 E2= -0.6982350690D-01 ANorm= 0.1118445917D+01 E2 = -0.5872390503D+00 EUMP2 = -0.25712446253445D+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= 6.71D-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 0.000021266 0.000251607 0.000587329 2 6 0.002541045 -0.000685855 0.001838296 3 5 0.000837565 0.000623605 0.001843055 4 1 0.000434158 -0.000037429 0.000024021 5 6 0.000528269 -0.000295294 -0.006020815 6 6 -0.000748877 0.000442774 0.001467352 7 1 0.000207617 -0.000042793 -0.001486132 8 6 -0.002534602 0.000119136 0.002678672 9 1 0.000054387 0.000064095 -0.000196688 10 1 -0.000556839 0.000081989 -0.000262295 11 1 -0.000213205 0.000010582 -0.001274105 12 6 -0.002025792 0.002584798 0.001324549 13 1 0.001012674 0.000672800 -0.001710956 14 1 0.002034679 0.000067996 -0.000008892 15 1 -0.000599764 -0.001806449 0.000865584 16 1 -0.000992580 -0.002051562 0.000331025 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020815 RMS 0.001469499 Internal Forces: Max 0.003856496 RMS 0.001168589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 23 25 Trust test= 8.72D-01 RLast= 6.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00063 0.00433 0.00816 0.02024 Eigenvalues --- 0.02048 0.02067 0.02075 0.02085 0.02104 Eigenvalues --- 0.02126 0.02158 0.02940 0.07029 0.09848 Eigenvalues --- 0.10022 0.11228 0.14174 0.15873 0.16000 Eigenvalues --- 0.16009 0.16112 0.16346 0.17736 0.19590 Eigenvalues --- 0.21868 0.26765 0.35458 0.35670 0.35794 Eigenvalues --- 0.35995 0.36349 0.36554 0.37088 0.37262 Eigenvalues --- 0.37431 0.38064 0.39309 0.41598 0.42720 Eigenvalues --- 0.46085 1.259471000.000001000.000001000.00000 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=-4.26914247D-04. Quartic linear search produced a step of -0.33600. Iteration 1 RMS(Cart)= 0.20537456 RMS(Int)= 0.03065453 Iteration 2 RMS(Cart)= 0.03469511 RMS(Int)= 0.00647127 Iteration 3 RMS(Cart)= 0.01214295 RMS(Int)= 0.00353982 Iteration 4 RMS(Cart)= 0.00444043 RMS(Int)= 0.00125878 Iteration 5 RMS(Cart)= 0.00175515 RMS(Int)= 0.00046292 Iteration 6 RMS(Cart)= 0.00065183 RMS(Int)= 0.00021055 Iteration 7 RMS(Cart)= 0.00025209 RMS(Int)= 0.00007691 Iteration 8 RMS(Cart)= 0.00009659 RMS(Int)= 0.00005429 Iteration 9 RMS(Cart)= 0.00003671 RMS(Int)= 0.00004514 Iteration 10 RMS(Cart)= 0.00001416 RMS(Int)= 0.00004444 Iteration 11 RMS(Cart)= 0.00000537 RMS(Int)= 0.00004423 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 2.71615 -0.00246 0.00520 0.00060 0.00580 2.72195 R2 2.75191 -0.00182 0.00027 -0.00018 0.00009 2.75200 R3 2.04688 -0.00040 -0.00044 -0.00032 -0.00077 2.04612 R4 2.67793 -0.00315 0.00307 0.00070 0.00377 2.68169 R5 2.75298 -0.00168 0.00415 0.00192 0.00608 2.75905 R6 2.06115 -0.00096 0.00190 0.00091 0.00281 2.06396 R7 2.67979 -0.00386 0.00588 0.00167 0.00755 2.68735 R8 2.71403 -0.00195 -0.00255 -0.00289 -0.00544 2.70859 R9 2.05344 -0.00019 -0.00024 -0.00047 -0.00071 2.05273 R10 2.04684 -0.00040 0.00044 0.00002 0.00045 2.04730 R11 2.06117 -0.00089 0.00175 0.00096 0.00271 2.06388 R12 2.06445 0.00003 0.00041 0.00071 0.00112 2.06557 R13 4.36082 -0.00069 -0.08579 -0.02653 -0.11232 4.24851 R14 2.07480 -0.00092 0.00357 0.00234 0.00592 2.08072 R15 2.07095 -0.00134 -0.00123 0.00015 -0.00107 2.06987 R16 2.06595 -0.00091 0.00020 -0.00124 -0.00104 2.06492 A1 1.85946 -0.00103 -0.00420 -0.00211 -0.00630 1.85316 A2 2.10270 0.00069 -0.00927 -0.00772 -0.01699 2.08571 A3 2.32103 0.00033 0.01347 0.00983 0.02329 2.34432 A4 2.15123 -0.00017 0.00551 0.00384 0.00935 2.16057 A5 2.40472 0.00083 -0.00015 -0.00138 -0.00153 2.40319 A6 2.06583 -0.00110 0.00024 0.00158 0.00182 2.06765 A7 2.06613 0.00127 -0.00575 -0.00541 -0.01117 2.05496 A8 2.13981 0.00170 -0.00382 -0.00257 -0.00639 2.13342 A9 1.85828 -0.00050 0.00404 0.00288 0.00692 1.86520 A10 2.15287 -0.00084 -0.00140 -0.00065 -0.00205 2.15082 A11 2.07159 -0.00081 0.00123 0.00097 0.00221 2.07379 A12 2.07179 -0.00089 0.00259 0.00160 0.00418 2.07597 A13 2.32363 -0.00023 -0.00194 0.00025 -0.00170 2.32193 A14 2.10127 0.00073 -0.00210 -0.00311 -0.00522 2.09605 A15 2.06559 0.00138 -0.00540 -0.00558 -0.01098 2.05461 A16 2.06472 -0.00054 0.00680 0.00623 0.01303 2.07775 A17 2.09038 -0.00153 -0.01715 0.00299 -0.01423 2.07615 A18 1.77084 0.00069 0.01304 -0.00462 0.00841 1.77925 A19 1.87894 0.00307 0.00533 0.00340 0.00873 1.88767 A20 2.14938 -0.00263 -0.00818 -0.14559 -0.15377 1.99561 A21 1.90934 0.00015 0.00437 -0.00020 0.00418 1.91352 A22 1.93509 -0.00177 -0.00496 -0.00195 -0.00689 1.92820 A23 1.93625 -0.00142 -0.00177 -0.00096 -0.00272 1.93353 A24 1.90944 -0.00226 -0.01159 -0.00751 -0.01908 1.89036 A25 1.89509 0.00217 0.00827 0.00707 0.01537 1.91045 D1 0.00029 0.00008 -0.00131 0.00266 0.00133 0.00161 D2 3.14280 0.00000 -0.00086 -0.00024 -0.00111 3.14169 D3 3.14378 0.00000 -0.00189 -0.00047 -0.00238 3.14140 D4 0.00310 -0.00008 -0.00145 -0.00337 -0.00481 -0.00170 D5 -0.00345 -0.00010 0.00513 -0.00066 0.00448 0.00102 D6 -3.14613 -0.00001 0.00456 0.00274 0.00740 -3.13873 D7 2.89701 -0.00019 -0.01869 -0.02196 -0.04083 2.85618 D8 -0.24566 -0.00010 -0.01926 -0.01855 -0.03791 -0.28357 D9 0.00164 -0.00007 -0.00078 -0.00316 -0.00391 -0.00228 D10 3.14133 0.00001 -0.00020 -0.00003 -0.00022 3.14111 D11 3.14297 -0.00007 -0.00027 -0.00276 -0.00302 3.13995 D12 -0.00052 0.00001 0.00031 0.00037 0.00067 0.00015 D13 0.00376 0.00008 -0.00549 -0.00095 -0.00638 -0.00262 D14 -2.92472 0.00039 0.01893 0.01722 0.03597 -2.88876 D15 3.14833 -0.00006 -0.00738 -0.00533 -0.01264 3.13570 D16 0.21985 0.00024 0.01703 0.01284 0.02971 0.24956 D17 -0.00125 0.00005 0.00038 0.00114 0.00152 0.00027 D18 3.14060 0.00006 -0.00013 0.00074 0.00063 3.14123 D19 3.14108 0.00001 0.00100 0.00134 0.00231 3.14338 D20 -0.00026 0.00002 0.00049 0.00094 0.00142 0.00116 D21 -0.00093 -0.00005 0.00197 0.00069 0.00263 0.00170 D22 3.13814 0.00007 0.00358 0.00441 0.00792 3.14606 D23 3.13993 -0.00001 0.00134 0.00049 0.00182 3.14175 D24 -0.00418 0.00011 0.00294 0.00420 0.00711 0.00293 D25 1.38042 -0.00032 -0.11472 -0.20870 -0.32340 1.05702 D26 -1.92565 -0.00026 -0.13137 -0.22317 -0.35456 -2.28020 D27 -2.01274 -0.00087 0.05169 -0.19857 -0.14688 -2.15962 D28 0.07517 0.00018 0.05740 -0.19784 -0.14043 -0.06525 D29 -4.11840 0.00032 0.05737 -0.19510 -0.13775 -4.25615 Item Value Threshold Converged? Maximum Force 0.003856 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.896838 0.001800 NO RMS Displacement 0.205927 0.001200 NO Predicted change in Energy=-1.937424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.282308 0.229651 -0.114898 2 6 -1.262967 0.261971 1.325005 3 5 0.085965 -0.041914 -0.533079 4 1 -2.215319 0.393126 -0.639430 5 6 -0.093658 0.060237 2.103360 6 6 1.381885 -0.274457 0.097948 7 1 -2.198983 0.454009 1.854058 8 6 1.174744 -0.197200 1.514122 9 1 -0.171333 0.103574 3.185973 10 1 2.370363 -0.477608 -0.296209 11 1 2.025561 -0.342983 2.183206 12 6 0.143215 -0.017505 -3.414650 13 1 -0.553384 -0.530752 -4.082555 14 1 0.463888 -0.730746 -2.639532 15 1 -0.352607 0.846353 -2.958959 16 1 1.028600 0.317102 -3.960671 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440395 0.000000 3 B 1.456295 2.316126 0.000000 4 H 1.082760 2.187049 2.344458 0.000000 5 C 2.522352 1.419091 2.644524 3.483556 0.000000 6 C 2.719807 2.964569 1.460027 3.732194 2.512155 7 H 2.183441 1.092200 3.341459 2.494285 2.156293 8 C 2.978760 2.487778 2.323915 4.059409 1.422083 9 H 3.485098 2.163321 3.730779 4.346887 1.086261 10 H 3.724929 4.046776 2.337607 4.680220 3.481179 11 H 4.068315 3.452086 3.351250 5.147251 2.158715 12 C 3.602994 4.951746 2.882244 3.665126 5.523639 13 H 4.105100 5.511227 3.639576 3.933280 6.231064 14 H 3.216417 4.436786 2.248213 3.527272 4.840613 15 H 3.055053 4.418439 2.620355 3.009207 5.129533 16 H 4.487528 5.761309 3.572932 4.643213 6.172351 6 7 8 9 10 6 C 0.000000 7 H 4.054282 0.000000 8 C 1.433326 3.452776 0.000000 9 H 3.477253 2.451156 2.167366 0.000000 10 H 1.083383 5.135219 2.187563 4.350124 0.000000 11 H 2.183418 4.311647 1.092161 2.455870 2.506892 12 C 3.733453 5.785110 5.038763 6.609223 3.859606 13 H 4.613844 6.238680 5.866897 7.306150 4.784092 14 H 2.923134 5.356013 4.247685 5.919130 3.031483 15 H 3.689086 5.169930 4.840481 6.192315 4.032081 16 H 4.116690 6.651850 5.500838 7.249824 3.982484 11 12 13 14 15 11 H 0.000000 12 C 5.914825 0.000000 13 H 6.778346 1.093055 0.000000 14 H 5.084091 1.101068 1.776839 0.000000 15 H 5.788960 1.095329 1.788630 1.804422 0.000000 16 H 6.259143 1.092706 1.798995 1.778284 1.786411 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.056569 -1.327580 -0.021634 2 6 1.382507 -1.271875 0.004731 3 5 -0.516033 0.054307 -0.030266 4 1 -0.552831 -2.289861 -0.032009 5 6 2.125414 -0.062878 0.020065 6 6 0.075708 1.389009 -0.020631 7 1 1.939763 -2.211159 0.015271 8 6 1.497931 1.213223 0.007731 9 1 3.210209 -0.115103 0.041367 10 1 -0.348312 2.385888 -0.033134 11 1 2.141187 2.095779 0.019232 12 6 -3.397596 0.020441 0.022411 13 1 -4.051688 -0.587729 -0.607717 14 1 -2.640143 0.491370 -0.623221 15 1 -2.918145 -0.614041 0.775607 16 1 -3.964244 0.811284 0.519891 ---------------------------------------------------------- Rotational constants (GHZ): 4.8055998 1.6091948 1.2152536 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.8332188340 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.053D-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) = -256.536410807 A.U. after 17 cycles Convg = 0.6455D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14871036 words. Actual scratch disk usage= 13539945 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3142641189D-01 E2= -0.7005026577D-01 alpha-beta T2 = 0.1887341680D+00 E2= -0.4482663993D+00 beta-beta T2 = 0.3142641189D-01 E2= -0.7005026577D-01 ANorm= 0.1118743488D+01 E2 = -0.5883669309D+00 EUMP2 = -0.25712477773776D+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= 5.15D-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 0.001005393 -0.000073820 0.006379892 2 6 0.002060196 -0.000145331 0.004146007 3 5 0.000079862 0.000138863 0.001049098 4 1 0.001207952 -0.000308078 -0.001680187 5 6 0.001450961 -0.000580133 -0.010764090 6 6 -0.001096301 0.000198113 0.001134069 7 1 0.000558747 -0.000159622 -0.002520341 8 6 -0.005059698 0.000979813 0.006244977 9 1 0.000123712 -0.000028561 -0.000100208 10 1 -0.000638275 0.000299249 -0.000815571 11 1 0.000000280 -0.000076610 -0.002926725 12 6 0.000702075 -0.000423869 0.002640958 13 1 0.000516830 0.000698918 0.000137162 14 1 -0.000275265 -0.000029687 -0.001415491 15 1 0.000227629 -0.000459955 -0.001138972 16 1 -0.000864099 -0.000029291 -0.000370579 ------------------------------------------------------------------- Cartesian Forces: Max 0.010764090 RMS 0.002434430 Internal Forces: Max 0.005914075 RMS 0.001515062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 24 25 26 Trust test= 1.63D+00 RLast= 5.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00216 0.00401 0.00908 0.02035 Eigenvalues --- 0.02045 0.02063 0.02075 0.02085 0.02102 Eigenvalues --- 0.02127 0.02157 0.02894 0.07094 0.09862 Eigenvalues --- 0.10231 0.11455 0.14853 0.15527 0.16000 Eigenvalues --- 0.16007 0.16152 0.16277 0.17711 0.19432 Eigenvalues --- 0.21655 0.26477 0.35248 0.35712 0.35775 Eigenvalues --- 0.35924 0.36350 0.36552 0.37084 0.37259 Eigenvalues --- 0.37429 0.38014 0.39271 0.40961 0.42739 Eigenvalues --- 0.45644 0.681961000.000001000.000001000.00000 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=-4.69138767D-04. Quartic linear search produced a step of -0.24145. Iteration 1 RMS(Cart)= 0.07510001 RMS(Int)= 0.00433653 Iteration 2 RMS(Cart)= 0.00554324 RMS(Int)= 0.00045569 Iteration 3 RMS(Cart)= 0.00073340 RMS(Int)= 0.00010718 Iteration 4 RMS(Cart)= 0.00011848 RMS(Int)= 0.00005026 Iteration 5 RMS(Cart)= 0.00001758 RMS(Int)= 0.00004890 Iteration 6 RMS(Cart)= 0.00000271 RMS(Int)= 0.00004885 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 2.72195 -0.00400 -0.00140 -0.01093 -0.01233 2.70963 R2 2.75200 -0.00212 -0.00002 -0.00180 -0.00182 2.75017 R3 2.04612 -0.00027 0.00018 -0.00055 -0.00037 2.04575 R4 2.68169 -0.00514 -0.00091 -0.00831 -0.00922 2.67247 R5 2.75905 -0.00323 -0.00147 -0.00650 -0.00797 2.75108 R6 2.06396 -0.00173 -0.00068 -0.00366 -0.00434 2.05962 R7 2.68735 -0.00591 -0.00182 -0.01330 -0.01513 2.67222 R8 2.70859 -0.00174 0.00131 -0.00058 0.00073 2.70933 R9 2.05273 -0.00011 0.00017 -0.00014 0.00003 2.05277 R10 2.04730 -0.00034 -0.00011 -0.00136 -0.00147 2.04583 R11 2.06388 -0.00178 -0.00065 -0.00344 -0.00409 2.05979 R12 2.06557 -0.00074 -0.00027 -0.00005 -0.00032 2.06525 R13 4.24851 0.00026 0.02712 0.04858 0.07570 4.32421 R14 2.08072 -0.00120 -0.00143 -0.00379 -0.00522 2.07550 R15 2.06987 -0.00094 0.00026 -0.00167 -0.00141 2.06846 R16 2.06492 -0.00052 0.00025 -0.00331 -0.00306 2.06185 A1 1.85316 0.00058 0.00152 0.00380 0.00532 1.85848 A2 2.08571 0.00183 0.00410 0.00892 0.01302 2.09873 A3 2.34432 -0.00241 -0.00562 -0.01274 -0.01837 2.32595 A4 2.16057 -0.00177 -0.00226 -0.00617 -0.00842 2.15215 A5 2.40319 -0.00013 0.00037 -0.00082 -0.00049 2.40270 A6 2.06765 -0.00110 -0.00044 -0.00333 -0.00378 2.06388 A7 2.05496 0.00287 0.00270 0.00950 0.01220 2.06715 A8 2.13342 0.00300 0.00154 0.00751 0.00905 2.14247 A9 1.86520 -0.00088 -0.00167 -0.00358 -0.00525 1.85995 A10 2.15082 -0.00080 0.00049 -0.00073 -0.00024 2.15059 A11 2.07379 -0.00138 -0.00053 -0.00303 -0.00356 2.07024 A12 2.07597 -0.00162 -0.00101 -0.00448 -0.00549 2.07048 A13 2.32193 -0.00059 0.00041 0.00056 0.00097 2.32290 A14 2.09605 0.00147 0.00126 0.00301 0.00427 2.10032 A15 2.05461 0.00280 0.00265 0.00946 0.01211 2.06672 A16 2.07775 -0.00200 -0.00314 -0.00873 -0.01187 2.06588 A17 2.07615 0.00054 0.00343 0.03023 0.03369 2.10984 A18 1.77925 -0.00041 -0.00203 -0.02671 -0.02879 1.75046 A19 1.88767 0.00020 -0.00211 0.00571 0.00359 1.89127 A20 1.99561 -0.00040 0.03713 -0.07743 -0.04031 1.95531 A21 1.91352 -0.00066 -0.00101 -0.00589 -0.00690 1.90662 A22 1.92820 0.00112 0.00166 -0.00084 0.00081 1.92901 A23 1.93353 -0.00086 0.00066 -0.00810 -0.00746 1.92607 A24 1.89036 0.00076 0.00461 0.00332 0.00791 1.89827 A25 1.91045 -0.00053 -0.00371 0.00584 0.00212 1.91257 D1 0.00161 -0.00007 -0.00032 0.00346 0.00317 0.00479 D2 3.14169 -0.00008 0.00027 -0.00310 -0.00286 3.13883 D3 3.14140 -0.00001 0.00057 0.00137 0.00197 3.14337 D4 -0.00170 -0.00002 0.00116 -0.00519 -0.00406 -0.00577 D5 0.00102 0.00001 -0.00108 -0.00824 -0.00933 -0.00831 D6 -3.13873 0.00001 -0.00179 -0.00029 -0.00222 -3.14095 D7 2.85618 -0.00005 0.00986 0.00438 0.01446 2.87064 D8 -0.28357 -0.00004 0.00915 0.01233 0.02157 -0.26200 D9 -0.00228 0.00005 0.00094 -0.00199 -0.00108 -0.00336 D10 3.14111 0.00000 0.00005 0.00010 0.00014 3.14125 D11 3.13995 0.00004 0.00073 -0.00237 -0.00167 3.13828 D12 0.00015 -0.00001 -0.00016 -0.00029 -0.00045 -0.00030 D13 -0.00262 0.00006 0.00154 0.00916 0.01064 0.00802 D14 -2.88876 0.00001 -0.00868 -0.00787 -0.01637 -2.90513 D15 3.13570 0.00011 0.00305 0.00391 0.00687 3.14257 D16 0.24956 0.00006 -0.00717 -0.01313 -0.02014 0.22942 D17 0.00027 0.00003 -0.00037 0.00308 0.00271 0.00299 D18 3.14123 0.00004 -0.00015 0.00347 0.00330 3.14453 D19 3.14338 -0.00003 -0.00056 -0.00038 -0.00092 3.14246 D20 0.00116 -0.00002 -0.00034 0.00001 -0.00034 0.00082 D21 0.00170 -0.00007 -0.00063 -0.00529 -0.00588 -0.00418 D22 3.14606 -0.00011 -0.00191 -0.00085 -0.00268 3.14338 D23 3.14175 -0.00001 -0.00044 -0.00177 -0.00222 3.13953 D24 0.00293 -0.00004 -0.00172 0.00267 0.00097 0.00390 D25 1.05702 0.00029 0.07808 0.01125 0.08932 1.14634 D26 -2.28020 0.00024 0.08561 0.02068 0.10629 -2.17391 D27 -2.15962 -0.00005 0.03546 -0.19136 -0.15589 -2.31552 D28 -0.06525 -0.00007 0.03391 -0.19551 -0.16161 -0.22687 D29 -4.25615 0.00042 0.03326 -0.18682 -0.15357 -4.40972 Item Value Threshold Converged? Maximum Force 0.005914 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.266152 0.001800 NO RMS Displacement 0.076105 0.001200 NO Predicted change in Energy=-2.542314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.346410 0.212330 -0.055159 2 6 -1.291207 0.271206 1.376440 3 5 0.005905 -0.076189 -0.509017 4 1 -2.285616 0.364997 -0.571424 5 6 -0.101475 0.078652 2.116342 6 6 1.316383 -0.297081 0.085319 7 1 -2.212961 0.477540 1.920213 8 6 1.144035 -0.194262 1.504919 9 1 -0.146424 0.143082 3.199776 10 1 2.291970 -0.509603 -0.333130 11 1 2.016476 -0.331357 2.143779 12 6 0.154097 -0.025298 -3.390573 13 1 -0.441667 -0.489192 -4.180676 14 1 0.399681 -0.794192 -2.645744 15 1 -0.423040 0.783454 -2.931288 16 1 1.082448 0.375191 -3.800746 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433873 0.000000 3 B 1.455330 2.314764 0.000000 4 H 1.082564 2.189023 2.334439 0.000000 5 C 2.506621 1.414212 2.632113 3.475134 0.000000 6 C 2.714719 2.964704 1.455810 3.720760 2.505305 7 H 2.173325 1.089904 3.336336 2.495235 2.157765 8 C 2.966728 2.482654 2.316294 4.048021 1.414077 9 H 3.469778 2.156733 3.718391 4.341352 1.086278 10 H 3.719713 4.046165 2.333426 4.666476 3.474843 11 H 4.054618 3.448573 3.338388 5.134709 2.157447 12 C 3.665102 4.990114 2.885813 3.748617 5.513823 13 H 4.281423 5.672871 3.721823 4.142038 6.331715 14 H 3.282233 4.491341 2.288273 3.585714 4.867287 15 H 3.074234 4.424097 2.605835 3.035334 5.106733 16 H 4.467135 5.696342 3.492587 4.666099 6.041650 6 7 8 9 10 6 C 0.000000 7 H 4.052547 0.000000 8 C 1.433715 3.448652 0.000000 9 H 3.468917 2.453511 2.156762 0.000000 10 H 1.082606 5.132875 2.189890 4.342025 0.000000 11 H 2.174526 4.311894 1.089996 2.453234 2.498549 12 C 3.675133 5.836116 4.997436 6.599346 3.762049 13 H 4.618047 6.425954 5.909942 7.413366 4.719830 14 H 2.923383 5.412131 4.259341 5.945319 3.001655 15 H 3.645966 5.180199 4.805371 6.170619 3.974130 16 H 3.950718 6.602996 5.336492 7.111350 3.777587 11 12 13 14 15 11 H 0.000000 12 C 5.847323 0.000000 13 H 6.787201 1.092883 0.000000 14 H 5.076197 1.098308 1.776768 0.000000 15 H 5.740240 1.094582 1.783520 1.802047 0.000000 16 H 6.058795 1.091087 1.792883 1.779791 1.785814 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.007794 -1.355226 -0.041368 2 6 1.436304 -1.243514 0.012212 3 5 -0.512073 0.003877 -0.065111 4 1 -0.462539 -2.330036 -0.063229 5 6 2.117933 -0.004719 0.039846 6 6 0.018175 1.359473 -0.041053 7 1 2.024971 -2.160477 0.035499 8 6 1.445810 1.239121 0.012903 9 1 3.203322 -0.008990 0.083560 10 1 -0.447868 2.336417 -0.061551 11 1 2.041901 2.151384 0.036215 12 6 -3.395886 0.001588 0.042279 13 1 -4.166989 -0.533606 -0.517505 14 1 -2.677703 0.422639 -0.674107 15 1 -2.895673 -0.694500 0.722983 16 1 -3.839838 0.817444 0.614778 ---------------------------------------------------------- Rotational constants (GHZ): 4.8153440 1.6126816 1.2184808 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.2869418949 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.923D-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) = -256.537930502 A.U. after 14 cycles Convg = 0.8583D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14867301 words. Actual scratch disk usage= 13536294 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3128091819D-01 E2= -0.6992369770D-01 alpha-beta T2 = 0.1877841544D+00 E2= -0.4473112563D+00 beta-beta T2 = 0.3128091819D-01 E2= -0.6992369770D-01 ANorm= 0.1118188710D+01 E2 = -0.5871586517D+00 EUMP2 = -0.25712508915357D+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= 7.63D-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 -0.000109002 -0.000349274 0.000758046 2 6 0.000483109 0.000132439 0.002352734 3 5 0.000054647 0.000589150 -0.000297263 4 1 0.000330339 0.000033250 -0.000734520 5 6 0.000008993 -0.000171838 -0.002717191 6 6 -0.000042359 -0.000306417 0.000630691 7 1 -0.000087938 -0.000027812 -0.000800553 8 6 -0.000740450 0.000304437 0.002249096 9 1 -0.000020801 -0.000036296 0.000168721 10 1 -0.000100742 0.000201603 -0.000606000 11 1 0.000189251 -0.000098379 -0.000948281 12 6 -0.000753228 -0.000178612 0.001211765 13 1 0.000111693 -0.000039973 0.000336028 14 1 0.000124861 -0.000905272 -0.000703356 15 1 0.000308951 0.000363905 -0.000638694 16 1 0.000242674 0.000489089 -0.000261224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717191 RMS 0.000760448 Internal Forces: Max 0.001105908 RMS 0.000403367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 26 27 Trust test= 1.22D+00 RLast= 3.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00235 0.00424 0.00971 0.02031 Eigenvalues --- 0.02047 0.02063 0.02076 0.02085 0.02102 Eigenvalues --- 0.02127 0.02158 0.02857 0.07014 0.09797 Eigenvalues --- 0.10184 0.11324 0.14670 0.15695 0.15999 Eigenvalues --- 0.16001 0.16113 0.16263 0.17465 0.19273 Eigenvalues --- 0.21570 0.25529 0.35451 0.35728 0.35819 Eigenvalues --- 0.35902 0.36342 0.36550 0.37034 0.37228 Eigenvalues --- 0.37429 0.38005 0.39247 0.40835 0.42609 Eigenvalues --- 0.45545 0.606441000.000001000.000001000.00000 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=-6.96299792D-05. Quartic linear search produced a step of 0.11397. Iteration 1 RMS(Cart)= 0.02150706 RMS(Int)= 0.00024506 Iteration 2 RMS(Cart)= 0.00049638 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00001501 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 2.70963 0.00022 -0.00140 0.00338 0.00197 2.71160 R2 2.75017 -0.00037 -0.00021 0.00072 0.00051 2.75068 R3 2.04575 0.00007 -0.00004 0.00035 0.00030 2.04605 R4 2.67247 -0.00086 -0.00105 0.00151 0.00046 2.67293 R5 2.75108 -0.00040 -0.00091 0.00123 0.00032 2.75140 R6 2.05962 -0.00033 -0.00049 0.00029 -0.00020 2.05942 R7 2.67222 -0.00072 -0.00172 0.00221 0.00048 2.67270 R8 2.70933 0.00014 0.00008 0.00188 0.00197 2.71130 R9 2.05277 0.00017 0.00000 0.00064 0.00065 2.05341 R10 2.04583 0.00010 -0.00017 0.00055 0.00038 2.04621 R11 2.05979 -0.00039 -0.00047 0.00010 -0.00037 2.05943 R12 2.06525 -0.00029 -0.00004 -0.00047 -0.00050 2.06475 R13 4.32421 0.00014 0.00863 0.04557 0.05420 4.37841 R14 2.07550 0.00002 -0.00059 0.00113 0.00054 2.07604 R15 2.06846 -0.00016 -0.00016 0.00018 0.00002 2.06848 R16 2.06185 0.00048 -0.00035 0.00200 0.00165 2.06350 A1 1.85848 0.00016 0.00061 0.00048 0.00109 1.85957 A2 2.09873 0.00073 0.00148 0.00282 0.00430 2.10302 A3 2.32595 -0.00089 -0.00209 -0.00328 -0.00538 2.32057 A4 2.15215 -0.00056 -0.00096 -0.00085 -0.00181 2.15034 A5 2.40270 -0.00002 -0.00006 -0.00025 -0.00032 2.40238 A6 2.06388 -0.00048 -0.00043 -0.00205 -0.00248 2.06140 A7 2.06715 0.00104 0.00139 0.00291 0.00429 2.07145 A8 2.14247 0.00080 0.00103 0.00064 0.00167 2.14414 A9 1.85995 0.00001 -0.00060 0.00087 0.00028 1.86023 A10 2.15059 -0.00038 -0.00003 -0.00087 -0.00089 2.14969 A11 2.07024 -0.00040 -0.00041 -0.00056 -0.00097 2.06927 A12 2.07048 -0.00039 -0.00063 -0.00008 -0.00070 2.06978 A13 2.32290 -0.00062 0.00011 -0.00333 -0.00322 2.31967 A14 2.10032 0.00061 0.00049 0.00248 0.00296 2.10328 A15 2.06672 0.00111 0.00138 0.00369 0.00507 2.07179 A16 2.06588 -0.00073 -0.00135 -0.00282 -0.00417 2.06171 A17 2.10984 -0.00018 0.00384 0.01025 0.01405 2.12389 A18 1.75046 0.00017 -0.00328 -0.01285 -0.01615 1.73431 A19 1.89127 -0.00051 0.00041 -0.00445 -0.00404 1.88723 A20 1.95531 -0.00050 -0.00459 -0.02794 -0.03253 1.92278 A21 1.90662 -0.00016 -0.00079 -0.00030 -0.00109 1.90553 A22 1.92901 0.00108 0.00009 0.00791 0.00800 1.93701 A23 1.92607 -0.00004 -0.00085 0.00064 -0.00021 1.92586 A24 1.89827 0.00031 0.00090 0.00164 0.00254 1.90081 A25 1.91257 -0.00067 0.00024 -0.00536 -0.00513 1.90745 D1 0.00479 -0.00005 0.00036 -0.00279 -0.00243 0.00236 D2 3.13883 -0.00001 -0.00033 -0.00035 -0.00069 3.13814 D3 3.14337 -0.00001 0.00022 -0.00057 -0.00034 3.14303 D4 -0.00577 0.00003 -0.00046 0.00188 0.00140 -0.00437 D5 -0.00831 0.00005 -0.00106 0.00345 0.00238 -0.00593 D6 -3.14095 -0.00001 -0.00025 0.00051 0.00027 -3.14068 D7 2.87064 -0.00012 0.00165 -0.01619 -0.01458 2.85606 D8 -0.26200 -0.00017 0.00246 -0.01913 -0.01670 -0.27870 D9 -0.00336 0.00004 -0.00012 0.00236 0.00225 -0.00111 D10 3.14125 0.00001 0.00002 0.00015 0.00016 3.14140 D11 3.13828 0.00004 -0.00019 0.00252 0.00233 3.14062 D12 -0.00030 0.00001 -0.00005 0.00030 0.00024 -0.00006 D13 0.00802 -0.00004 0.00121 -0.00273 -0.00151 0.00651 D14 -2.90513 0.00014 -0.00187 0.01228 0.01036 -2.89477 D15 3.14257 0.00003 0.00078 0.00161 0.00240 3.14497 D16 0.22942 0.00021 -0.00230 0.01662 0.01427 0.24369 D17 0.00299 -0.00002 0.00031 -0.00146 -0.00115 0.00184 D18 3.14453 -0.00003 0.00038 -0.00161 -0.00123 3.14330 D19 3.14246 -0.00001 -0.00011 -0.00053 -0.00064 3.14182 D20 0.00082 -0.00001 -0.00004 -0.00069 -0.00073 0.00009 D21 -0.00418 0.00002 -0.00067 0.00129 0.00061 -0.00357 D22 3.14338 -0.00004 -0.00031 -0.00235 -0.00269 3.14069 D23 3.13953 0.00000 -0.00025 0.00035 0.00010 3.13963 D24 0.00390 -0.00005 0.00011 -0.00329 -0.00320 0.00070 D25 1.14634 0.00012 0.01018 0.03223 0.04242 1.18877 D26 -2.17391 0.00000 0.01211 0.01941 0.03151 -2.14240 D27 -2.31552 0.00003 -0.01777 0.00904 -0.00872 -2.32424 D28 -0.22687 0.00016 -0.01842 0.01063 -0.00780 -0.23467 D29 -4.40972 0.00020 -0.01750 0.00992 -0.00757 -4.41729 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.056892 0.001800 NO RMS Displacement 0.021701 0.001200 NO Predicted change in Energy=-3.786366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.355509 0.214364 -0.043444 2 6 -1.288178 0.273217 1.388685 3 5 -0.006395 -0.069315 -0.510549 4 1 -2.297369 0.364822 -0.555848 5 6 -0.090514 0.081533 2.116378 6 6 1.310062 -0.288131 0.071635 7 1 -2.207166 0.476636 1.937995 8 6 1.150701 -0.187363 1.493948 9 1 -0.125866 0.143483 3.200655 10 1 2.281615 -0.494974 -0.359379 11 1 2.031790 -0.323938 2.120602 12 6 0.179613 -0.030264 -3.390503 13 1 -0.416912 -0.466225 -4.195429 14 1 0.403177 -0.822543 -2.663030 15 1 -0.385743 0.782438 -2.923573 16 1 1.118752 0.363614 -3.784524 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434918 0.000000 3 B 1.455600 2.316762 0.000000 4 H 1.082725 2.192730 2.332185 0.000000 5 C 2.506529 1.414454 2.632599 3.477248 0.000000 6 C 2.714962 2.966578 1.455980 3.719360 2.505841 7 H 2.172603 1.089798 3.337188 2.497978 2.160589 8 C 2.967499 2.484219 2.317502 4.049167 1.414333 9 H 3.470047 2.156626 3.719219 4.344621 1.086620 10 H 3.719093 4.048366 2.332173 4.663147 3.476885 11 H 4.055448 3.451736 3.337962 5.136087 2.160693 12 C 3.690426 5.008707 2.886218 3.785076 5.514636 13 H 4.310818 5.699843 3.728861 4.180109 6.343933 14 H 3.321203 4.525237 2.316954 3.625328 4.889154 15 H 3.091650 4.435004 2.586905 3.071618 5.097013 16 H 4.487753 5.706450 3.488882 4.700450 6.030136 6 7 8 9 10 6 C 0.000000 7 H 4.054512 0.000000 8 C 1.434756 3.451571 0.000000 9 H 3.469719 2.457053 2.156833 0.000000 10 H 1.082808 5.135281 2.192810 4.344817 0.000000 11 H 2.172658 4.317755 1.089801 2.457738 2.498394 12 C 3.651138 5.860593 4.982525 6.600520 3.717806 13 H 4.606733 6.458552 5.907977 7.426878 4.690219 14 H 2.930261 5.447127 4.271149 5.966230 2.990425 15 H 3.604601 5.200572 4.776575 6.162952 3.914291 16 H 3.915524 6.619798 5.307246 7.098610 3.717666 11 12 13 14 15 11 H 0.000000 12 C 5.821433 0.000000 13 H 6.775591 1.092616 0.000000 14 H 5.077807 1.098592 1.774191 0.000000 15 H 5.701951 1.094593 1.782624 1.807276 0.000000 16 H 6.014722 1.091959 1.793248 1.782348 1.783299 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.032610 1.368093 -0.040801 2 6 -1.460024 1.231917 0.013364 3 5 0.511980 0.018405 -0.063927 4 1 0.425331 2.348979 -0.061956 5 6 -2.118328 -0.019745 0.039049 6 6 0.005881 -1.346596 -0.041216 7 1 -2.061950 2.140107 0.036514 8 6 -1.424761 -1.252051 0.012180 9 1 -3.204027 -0.034928 0.081129 10 1 0.492592 -2.313682 -0.059311 11 1 -2.000311 -2.177208 0.034411 12 6 3.396247 0.005955 0.041447 13 1 4.177334 0.556266 -0.488525 14 1 2.699022 -0.400828 -0.703744 15 1 2.882339 0.684329 0.729808 16 1 3.831342 -0.820500 0.607169 ---------------------------------------------------------- Rotational constants (GHZ): 4.8122853 1.6115659 1.2176948 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.1945586056 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.921D-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) = -256.537876717 A.U. after 17 cycles Convg = 0.4782D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14867301 words. Actual scratch disk usage= 13536309 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3129659282D-01 E2= -0.6993024564D-01 alpha-beta T2 = 0.1878994960D+00 E2= -0.4473998816D+00 beta-beta T2 = 0.3129659282D-01 E2= -0.6993024564D-01 ANorm= 0.1118254301D+01 E2 = -0.5872603729D+00 EUMP2 = -0.25712513708985D+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= 5.34D-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 0.000200668 -0.000248181 0.000551191 2 6 0.000749105 -0.000193110 0.000915980 3 5 0.000200201 0.000483142 0.000218886 4 1 0.000157876 0.000087688 -0.000247072 5 6 -0.000002150 -0.000096821 -0.002012912 6 6 -0.000403395 -0.000042178 0.000754148 7 1 0.000125804 -0.000042540 -0.000419388 8 6 -0.000735333 0.000178805 0.000830367 9 1 0.000016699 -0.000003095 -0.000022575 10 1 -0.000115194 0.000123255 -0.000227538 11 1 -0.000104616 -0.000006726 -0.000392716 12 6 -0.000055304 -0.000452151 0.000625260 13 1 -0.000067315 0.000180890 -0.000059658 14 1 0.000062249 0.000050403 -0.000440780 15 1 0.000036701 0.000038990 -0.000012773 16 1 -0.000065999 -0.000058371 -0.000060422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012912 RMS 0.000447424 Internal Forces: Max 0.001200182 RMS 0.000311846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 26 27 28 Trust test= 1.27D+00 RLast= 9.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00237 0.00395 0.00892 0.02031 Eigenvalues --- 0.02052 0.02064 0.02076 0.02086 0.02103 Eigenvalues --- 0.02129 0.02158 0.02573 0.07757 0.09622 Eigenvalues --- 0.10188 0.11032 0.14621 0.15955 0.16001 Eigenvalues --- 0.16023 0.16258 0.16765 0.17195 0.18867 Eigenvalues --- 0.21499 0.24063 0.35677 0.35764 0.35870 Eigenvalues --- 0.36312 0.36430 0.36541 0.36874 0.37188 Eigenvalues --- 0.37434 0.38004 0.39222 0.40584 0.42003 Eigenvalues --- 0.45524 0.559651000.000001000.000001000.00000 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=-4.07927208D-05. Quartic linear search produced a step of 0.34877. Iteration 1 RMS(Cart)= 0.01660184 RMS(Int)= 0.00020410 Iteration 2 RMS(Cart)= 0.00029456 RMS(Int)= 0.00002337 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00002310 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 2.71160 -0.00056 0.00069 -0.00062 0.00007 2.71167 R2 2.75068 -0.00058 0.00018 -0.00053 -0.00035 2.75033 R3 2.04605 -0.00001 0.00011 0.00005 0.00015 2.04621 R4 2.67293 -0.00120 0.00016 -0.00181 -0.00166 2.67127 R5 2.75140 -0.00054 0.00011 -0.00044 -0.00033 2.75108 R6 2.05942 -0.00033 -0.00007 -0.00050 -0.00057 2.05885 R7 2.67270 -0.00115 0.00017 -0.00172 -0.00156 2.67114 R8 2.71130 -0.00053 0.00069 -0.00071 -0.00003 2.71127 R9 2.05341 -0.00002 0.00023 0.00006 0.00028 2.05370 R10 2.04621 -0.00004 0.00013 0.00003 0.00017 2.04638 R11 2.05943 -0.00031 -0.00013 -0.00050 -0.00063 2.05879 R12 2.06475 0.00001 -0.00018 0.00017 0.00000 2.06474 R13 4.37841 0.00001 0.01890 -0.00139 0.01751 4.39592 R14 2.07604 -0.00050 0.00019 -0.00101 -0.00082 2.07522 R15 2.06848 0.00000 0.00001 0.00026 0.00027 2.06875 R16 2.06350 -0.00006 0.00058 -0.00010 0.00047 2.06398 A1 1.85957 -0.00008 0.00038 0.00035 0.00074 1.86032 A2 2.10302 0.00032 0.00150 0.00110 0.00259 2.10562 A3 2.32057 -0.00024 -0.00188 -0.00145 -0.00333 2.31724 A4 2.15034 -0.00018 -0.00063 -0.00052 -0.00115 2.14919 A5 2.40238 0.00000 -0.00011 -0.00084 -0.00098 2.40141 A6 2.06140 -0.00021 -0.00086 -0.00078 -0.00164 2.05975 A7 2.07145 0.00039 0.00150 0.00129 0.00279 2.07424 A8 2.14414 0.00054 0.00058 0.00119 0.00177 2.14591 A9 1.86023 -0.00008 0.00010 0.00052 0.00062 1.86085 A10 2.14969 -0.00021 -0.00031 -0.00069 -0.00100 2.14869 A11 2.06927 -0.00025 -0.00034 -0.00062 -0.00095 2.06832 A12 2.06978 -0.00029 -0.00024 -0.00057 -0.00081 2.06896 A13 2.31967 -0.00022 -0.00112 -0.00188 -0.00301 2.31666 A14 2.10328 0.00030 0.00103 0.00136 0.00239 2.10567 A15 2.07179 0.00038 0.00177 0.00132 0.00309 2.07487 A16 2.06171 -0.00017 -0.00146 -0.00063 -0.00209 2.05962 A17 2.12389 -0.00047 0.00490 0.00314 0.00797 2.13186 A18 1.73431 0.00044 -0.00563 -0.00452 -0.01019 1.72412 A19 1.88723 0.00028 -0.00141 0.00074 -0.00067 1.88656 A20 1.92278 -0.00069 -0.01135 -0.02054 -0.03189 1.89089 A21 1.90553 -0.00012 -0.00038 -0.00123 -0.00161 1.90392 A22 1.93701 -0.00001 0.00279 -0.00015 0.00264 1.93965 A23 1.92586 -0.00011 -0.00007 -0.00031 -0.00038 1.92548 A24 1.90081 -0.00001 0.00089 0.00072 0.00160 1.90241 A25 1.90745 -0.00003 -0.00179 0.00023 -0.00156 1.90588 D1 0.00236 0.00002 -0.00085 -0.00004 -0.00090 0.00146 D2 3.13814 0.00003 -0.00024 0.00028 0.00002 3.13816 D3 3.14303 0.00000 -0.00012 -0.00054 -0.00066 3.14238 D4 -0.00437 0.00001 0.00049 -0.00022 0.00026 -0.00411 D5 -0.00593 0.00000 0.00083 0.00148 0.00230 -0.00362 D6 -3.14068 -0.00001 0.00009 0.00108 0.00120 -3.13949 D7 2.85606 -0.00013 -0.00509 -0.01257 -0.01774 2.83832 D8 -0.27870 -0.00014 -0.00582 -0.01297 -0.01884 -0.29754 D9 -0.00111 -0.00002 0.00078 -0.00042 0.00038 -0.00073 D10 3.14140 0.00001 0.00005 0.00008 0.00014 3.14154 D11 3.14062 -0.00001 0.00081 -0.00031 0.00051 3.14113 D12 -0.00006 0.00001 0.00009 0.00019 0.00027 0.00021 D13 0.00651 -0.00003 -0.00053 -0.00200 -0.00251 0.00400 D14 -2.89477 0.00017 0.00361 0.00933 0.01285 -2.88192 D15 3.14497 -0.00001 0.00084 -0.00046 0.00041 3.14538 D16 0.24369 0.00019 0.00498 0.01088 0.01577 0.25947 D17 0.00184 -0.00001 -0.00040 -0.00024 -0.00064 0.00120 D18 3.14330 -0.00001 -0.00043 -0.00035 -0.00077 3.14253 D19 3.14182 0.00001 -0.00022 0.00018 -0.00006 3.14176 D20 0.00009 0.00001 -0.00026 0.00007 -0.00019 -0.00010 D21 -0.00357 0.00003 0.00021 0.00113 0.00133 -0.00224 D22 3.14069 0.00002 -0.00094 -0.00018 -0.00115 3.13953 D23 3.13963 0.00001 0.00004 0.00071 0.00075 3.14039 D24 0.00070 0.00000 -0.00111 -0.00059 -0.00173 -0.00103 D25 1.18877 0.00002 0.01480 -0.00019 0.01462 1.20338 D26 -2.14240 -0.00008 0.01099 -0.00961 0.00136 -2.14104 D27 -2.32424 0.00013 -0.00304 0.03028 0.02724 -2.29700 D28 -0.23467 0.00016 -0.00272 0.02915 0.02642 -0.20825 D29 -4.41729 0.00010 -0.00264 0.02980 0.02717 -4.39012 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.065742 0.001800 NO RMS Displacement 0.016653 0.001200 NO Predicted change in Energy=-2.377689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.356404 0.215976 -0.046082 2 6 -1.287190 0.270119 1.386177 3 5 -0.007633 -0.061940 -0.517049 4 1 -2.298081 0.365824 -0.559170 5 6 -0.088037 0.078439 2.109704 6 6 1.309617 -0.280895 0.062854 7 1 -2.206532 0.469518 1.935770 8 6 1.152623 -0.185125 1.485762 9 1 -0.121889 0.136129 3.194414 10 1 2.280141 -0.482694 -0.373063 11 1 2.036110 -0.322250 2.108324 12 6 0.190457 -0.036894 -3.377990 13 1 -0.432448 -0.451665 -4.174080 14 1 0.416412 -0.842670 -2.666919 15 1 -0.349915 0.780420 -2.889683 16 1 1.126475 0.346862 -3.789724 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434952 0.000000 3 B 1.455414 2.317282 0.000000 4 H 1.082806 2.194410 2.330431 0.000000 5 C 2.505012 1.413578 2.631729 3.477036 0.000000 6 C 2.714114 2.966177 1.455807 3.717612 2.504426 7 H 2.171345 1.089496 3.336753 2.498772 2.161300 8 C 2.966926 2.483919 2.317891 4.048784 1.413508 9 H 3.468605 2.155366 3.718499 4.344878 1.086770 10 H 3.717461 4.048148 2.330596 4.659907 3.476675 11 H 4.054665 3.452061 3.337249 5.135581 2.161609 12 C 3.682164 4.997498 2.867900 3.781633 5.495966 13 H 4.282500 5.671685 3.702193 4.149271 6.315502 14 H 3.336525 4.535212 2.326220 3.643012 4.890710 15 H 3.068824 4.407025 2.540890 3.065702 5.055217 16 H 4.494071 5.711534 3.487653 4.707910 6.029124 6 7 8 9 10 6 C 0.000000 7 H 4.053915 0.000000 8 C 1.434742 3.451809 0.000000 9 H 3.468397 2.457859 2.155707 0.000000 10 H 1.082896 5.134944 2.194328 4.345063 0.000000 11 H 2.171048 4.319338 1.089466 2.458996 2.498514 12 C 3.626494 5.851329 4.960223 6.582096 3.687153 13 H 4.584274 6.428547 5.883647 7.398422 4.669779 14 H 2.926614 5.457694 4.268388 5.966828 2.977389 15 H 3.549353 5.179641 4.725930 6.122363 3.853054 16 H 3.907682 6.626104 5.302305 7.097957 3.700362 11 12 13 14 15 11 H 0.000000 12 C 5.795473 0.000000 13 H 6.751232 1.092614 0.000000 14 H 5.069241 1.098158 1.773410 0.000000 15 H 5.647041 1.094736 1.781719 1.808674 0.000000 16 H 6.005174 1.092210 1.793215 1.783218 1.782631 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.037690 1.371802 -0.036794 2 6 -1.464527 1.227508 0.012239 3 5 0.515603 0.025814 -0.057155 4 1 0.417332 2.354172 -0.056091 5 6 -2.113960 -0.027846 0.035142 6 6 0.016875 -1.341763 -0.037720 7 1 -2.070029 2.133006 0.033222 8 6 -1.414471 -1.255906 0.010871 9 1 -3.199861 -0.049418 0.072862 10 1 0.511890 -2.304775 -0.053018 11 1 -1.982368 -2.185441 0.030717 12 6 3.381887 0.008238 0.037494 13 1 4.150323 0.591868 -0.475036 14 1 2.703257 -0.403234 -0.721521 15 1 2.845204 0.658164 0.736075 16 1 3.837560 -0.815609 0.591174 ---------------------------------------------------------- Rotational constants (GHZ): 4.8156984 1.6217885 1.2235965 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.4406277230 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.902D-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) = -256.537895634 A.U. after 12 cycles Convg = 0.3741D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14867301 words. Actual scratch disk usage= 13536301 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3129814658D-01 E2= -0.6994915391D-01 alpha-beta T2 = 0.1878453316D+00 E2= -0.4473795800D+00 beta-beta T2 = 0.3129814658D-01 E2= -0.6994915391D-01 ANorm= 0.1118231472D+01 E2 = -0.5872778878D+00 EUMP2 = -0.25712517352191D+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= 2.90D-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 0.000137566 -0.000184489 0.000260419 2 6 0.000341735 -0.000184659 -0.000093287 3 5 0.000277007 0.000329061 0.000258265 4 1 0.000039421 0.000116530 0.000020492 5 6 -0.000027062 -0.000025091 -0.000659570 6 6 -0.000354885 0.000108358 0.000544275 7 1 0.000125742 -0.000034646 -0.000070668 8 6 -0.000237788 -0.000007408 -0.000133642 9 1 0.000030941 0.000007178 -0.000065026 10 1 -0.000054926 0.000069276 0.000025607 11 1 -0.000143066 0.000018870 0.000018499 12 6 -0.000078151 -0.000535796 0.000069939 13 1 -0.000110165 0.000260840 -0.000118580 14 1 0.000207780 0.000124481 -0.000266583 15 1 -0.000018414 0.000121175 0.000079036 16 1 -0.000135735 -0.000183681 0.000130823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659570 RMS 0.000212224 Internal Forces: Max 0.000606283 RMS 0.000205593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 26 27 28 29 Trust test= 1.53D+00 RLast= 7.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00166 0.00302 0.00845 0.02035 Eigenvalues --- 0.02059 0.02065 0.02078 0.02086 0.02103 Eigenvalues --- 0.02133 0.02160 0.02789 0.07406 0.10020 Eigenvalues --- 0.10123 0.11106 0.15042 0.15973 0.16001 Eigenvalues --- 0.16058 0.16418 0.16644 0.18653 0.20362 Eigenvalues --- 0.21451 0.24830 0.35637 0.35783 0.35934 Eigenvalues --- 0.36307 0.36461 0.36573 0.37154 0.37398 Eigenvalues --- 0.37770 0.38082 0.39186 0.40241 0.42605 Eigenvalues --- 0.45603 0.522881000.000001000.000001000.00000 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=-4.47675490D-05. Quartic linear search produced a step of 1.01801. Iteration 1 RMS(Cart)= 0.04658351 RMS(Int)= 0.00217333 Iteration 2 RMS(Cart)= 0.00231204 RMS(Int)= 0.00013575 Iteration 3 RMS(Cart)= 0.00023148 RMS(Int)= 0.00006411 Iteration 4 RMS(Cart)= 0.00002364 RMS(Int)= 0.00005997 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00005995 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 2.71167 -0.00054 0.00007 0.00122 0.00128 2.71295 R2 2.75033 -0.00028 -0.00036 -0.00018 -0.00051 2.74982 R3 2.04621 -0.00003 0.00016 0.00002 0.00017 2.04638 R4 2.67127 -0.00061 -0.00169 -0.00013 -0.00184 2.66944 R5 2.75108 -0.00025 -0.00033 0.00047 0.00016 2.75124 R6 2.05885 -0.00015 -0.00058 0.00010 -0.00048 2.05837 R7 2.67114 -0.00060 -0.00159 0.00064 -0.00097 2.67018 R8 2.71127 -0.00048 -0.00003 -0.00023 -0.00026 2.71101 R9 2.05370 -0.00007 0.00029 0.00012 0.00041 2.05411 R10 2.04638 -0.00007 0.00017 0.00011 0.00028 2.04666 R11 2.05879 -0.00011 -0.00064 0.00009 -0.00055 2.05824 R12 2.06474 0.00005 0.00000 -0.00002 -0.00002 2.06472 R13 4.39592 0.00014 0.01782 0.04088 0.05871 4.45462 R14 2.07522 -0.00028 -0.00083 -0.00028 -0.00111 2.07411 R15 2.06875 0.00013 0.00028 0.00062 0.00089 2.06964 R16 2.06398 -0.00023 0.00048 0.00010 0.00058 2.06456 A1 1.86032 -0.00006 0.00076 -0.00076 0.00005 1.86037 A2 2.10562 0.00001 0.00264 -0.00015 0.00246 2.10808 A3 2.31724 0.00005 -0.00339 0.00092 -0.00250 2.31474 A4 2.14919 0.00002 -0.00117 0.00033 -0.00084 2.14836 A5 2.40141 -0.00006 -0.00099 0.00044 -0.00066 2.40075 A6 2.05975 -0.00001 -0.00167 -0.00060 -0.00227 2.05748 A7 2.07424 -0.00002 0.00284 0.00027 0.00311 2.07735 A8 2.14591 0.00017 0.00180 0.00017 0.00196 2.14786 A9 1.86085 -0.00002 0.00064 0.00033 0.00102 1.86187 A10 2.14869 -0.00006 -0.00102 -0.00051 -0.00152 2.14717 A11 2.06832 -0.00006 -0.00097 -0.00007 -0.00103 2.06728 A12 2.06896 -0.00011 -0.00083 -0.00010 -0.00092 2.06804 A13 2.31666 0.00001 -0.00307 -0.00098 -0.00407 2.31259 A14 2.10567 0.00001 0.00243 0.00065 0.00305 2.10873 A15 2.07487 -0.00007 0.00314 0.00012 0.00326 2.07814 A16 2.05962 0.00013 -0.00212 0.00039 -0.00174 2.05788 A17 2.13186 -0.00053 0.00811 -0.00215 0.00570 2.13755 A18 1.72412 0.00056 -0.01037 -0.00189 -0.01246 1.71166 A19 1.88656 0.00051 -0.00068 0.00284 0.00216 1.88872 A20 1.89089 -0.00038 -0.03246 -0.00659 -0.03905 1.85184 A21 1.90392 -0.00013 -0.00164 -0.00052 -0.00216 1.90176 A22 1.93965 -0.00007 0.00269 0.00183 0.00451 1.94417 A23 1.92548 -0.00005 -0.00039 0.00019 -0.00020 1.92527 A24 1.90241 -0.00027 0.00163 -0.00204 -0.00042 1.90199 A25 1.90588 0.00001 -0.00159 -0.00223 -0.00382 1.90206 D1 0.00146 0.00003 -0.00091 -0.00120 -0.00213 -0.00068 D2 3.13816 0.00003 0.00002 -0.00029 -0.00032 3.13784 D3 3.14238 0.00001 -0.00067 -0.00019 -0.00086 3.14152 D4 -0.00411 0.00001 0.00026 0.00072 0.00096 -0.00315 D5 -0.00362 -0.00003 0.00234 0.00161 0.00394 0.00031 D6 -3.13949 -0.00003 0.00122 0.00054 0.00180 -3.13769 D7 2.83832 -0.00012 -0.01806 -0.01935 -0.03756 2.80075 D8 -0.29754 -0.00012 -0.01918 -0.02041 -0.03970 -0.33725 D9 -0.00073 -0.00002 0.00038 0.00079 0.00120 0.00046 D10 3.14154 0.00000 0.00014 -0.00022 -0.00009 3.14145 D11 3.14113 -0.00002 0.00052 0.00076 0.00129 3.14242 D12 0.00021 0.00000 0.00027 -0.00025 0.00000 0.00022 D13 0.00400 0.00001 -0.00256 -0.00118 -0.00370 0.00030 D14 -2.88192 0.00020 0.01308 0.01682 0.02972 -2.85220 D15 3.14538 -0.00003 0.00042 -0.00075 -0.00027 3.14511 D16 0.25947 0.00017 0.01606 0.01726 0.03315 0.29262 D17 0.00120 -0.00001 -0.00065 -0.00027 -0.00090 0.00030 D18 3.14253 0.00000 -0.00078 -0.00023 -0.00100 3.14153 D19 3.14176 0.00001 -0.00006 0.00015 0.00007 3.14183 D20 -0.00010 0.00001 -0.00020 0.00019 -0.00003 -0.00013 D21 -0.00224 0.00001 0.00135 0.00032 0.00165 -0.00059 D22 3.13953 0.00004 -0.00117 -0.00005 -0.00130 3.13823 D23 3.14039 -0.00001 0.00077 -0.00009 0.00068 3.14107 D24 -0.00103 0.00002 -0.00176 -0.00046 -0.00227 -0.00329 D25 1.20338 0.00001 0.01488 0.01541 0.03028 1.23366 D26 -2.14104 -0.00009 0.00139 0.00162 0.00302 -2.13802 D27 -2.29700 0.00011 0.02773 0.07594 0.10366 -2.19333 D28 -0.20825 0.00022 0.02690 0.07818 0.10508 -0.10317 D29 -4.39012 0.00002 0.02766 0.07523 0.10288 -4.28724 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.211516 0.001800 NO RMS Displacement 0.046499 0.001200 NO Predicted change in Energy=-3.336934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.363090 0.220501 -0.042967 2 6 -1.294074 0.257922 1.390517 3 5 -0.011960 -0.037975 -0.517395 4 1 -2.304906 0.368442 -0.556544 5 6 -0.093566 0.067079 2.110110 6 6 1.306621 -0.254383 0.060653 7 1 -2.216145 0.442237 1.940297 8 6 1.149566 -0.177630 1.484569 9 1 -0.128157 0.110232 3.195688 10 1 2.277679 -0.440765 -0.381269 11 1 2.035240 -0.315631 2.103310 12 6 0.205634 -0.049364 -3.372073 13 1 -0.505859 -0.418653 -4.114493 14 1 0.433518 -0.868557 -2.678062 15 1 -0.236755 0.805477 -2.849558 16 1 1.129642 0.271183 -3.858953 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435632 0.000000 3 B 1.455144 2.317649 0.000000 4 H 1.082897 2.196598 2.329015 0.000000 5 C 2.504191 1.412606 2.630871 3.477340 0.000000 6 C 2.713598 2.965571 1.455895 3.716447 2.502826 7 H 2.170301 1.089241 3.336059 2.499508 2.162157 8 C 2.967376 2.483934 2.318730 4.049410 1.412998 9 H 3.467868 2.154024 3.717856 4.345590 1.086986 10 H 3.715766 4.047815 2.328780 4.656782 3.476733 11 H 4.054946 3.452733 3.337097 5.136112 2.162944 12 C 3.690077 5.002580 2.862981 3.795336 5.491576 13 H 4.209594 5.602157 3.650748 4.063876 6.257124 14 H 3.370099 4.561453 2.357286 3.678311 4.907119 15 H 3.080224 4.404086 2.490166 3.118679 5.016378 16 H 4.558293 5.781999 3.544692 4.765657 6.096524 6 7 8 9 10 6 C 0.000000 7 H 4.053175 0.000000 8 C 1.434606 3.452527 0.000000 9 H 3.466984 2.458847 2.154848 0.000000 10 H 1.083044 5.134571 2.196185 4.345833 0.000000 11 H 2.169582 4.321483 1.089175 2.460678 2.499513 12 C 3.610791 5.859007 4.949185 6.578174 3.659436 13 H 4.554548 6.350330 5.843630 7.339013 4.656773 14 H 2.939401 5.483442 4.279906 5.981174 2.976440 15 H 3.460440 5.195444 4.655432 6.086063 3.737372 16 H 3.958642 6.697377 5.362374 7.167700 3.730837 11 12 13 14 15 11 H 0.000000 12 C 5.779115 0.000000 13 H 6.717802 1.092604 0.000000 14 H 5.072746 1.097570 1.774310 0.000000 15 H 5.563250 1.095209 1.780722 1.811371 0.000000 16 H 6.059128 1.092517 1.793332 1.782723 1.780840 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.048692 1.377786 -0.023893 2 6 -1.475372 1.220994 0.008377 3 5 0.516501 0.036945 -0.036014 4 1 0.400428 2.363066 -0.037358 5 6 -2.112603 -0.039637 0.022555 6 6 0.028587 -1.334711 -0.024663 7 1 -2.086760 2.122366 0.021818 8 6 -1.403825 -1.261909 0.006814 9 1 -3.198890 -0.070462 0.046353 10 1 0.535524 -2.291755 -0.032807 11 1 -1.961666 -2.197305 0.019001 12 6 3.378737 0.011369 0.024102 13 1 4.082763 0.695542 -0.455521 14 1 2.719722 -0.401405 -0.750480 15 1 2.809553 0.560048 0.782036 16 1 3.915829 -0.808182 0.507280 ---------------------------------------------------------- Rotational constants (GHZ): 4.8201180 1.6239283 1.2247033 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.5031405243 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.886D-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) = -256.537911587 A.U. after 12 cycles Convg = 0.7831D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14856132 words. Actual scratch disk usage= 13525366 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3130109384D-01 E2= -0.6996247990D-01 alpha-beta T2 = 0.1878300250D+00 E2= -0.4473849751D+00 beta-beta T2 = 0.3130109384D-01 E2= -0.6996247990D-01 ANorm= 0.1118227263D+01 E2 = -0.5873099349D+00 EUMP2 = -0.25712522152238D+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= 6.11D-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 0.000097062 -0.000041054 0.000100085 2 6 -0.000081266 -0.000220854 -0.001403213 3 5 0.000526980 0.000084440 0.000425418 4 1 -0.000051264 0.000130262 0.000298602 5 6 0.000084845 0.000026037 0.000710219 6 6 -0.000386167 0.000281922 0.000171015 7 1 0.000171564 -0.000028847 0.000276026 8 6 0.000079918 -0.000132597 -0.001096175 9 1 0.000046400 0.000021937 -0.000149718 10 1 -0.000009172 -0.000002902 0.000347514 11 1 -0.000212053 0.000053115 0.000406214 12 6 -0.000283365 -0.000718854 -0.000508359 13 1 -0.000017600 0.000339199 -0.000168443 14 1 0.000222497 0.000351696 -0.000065781 15 1 -0.000029393 0.000090058 0.000381802 16 1 -0.000158986 -0.000233558 0.000274795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403213 RMS 0.000369904 Internal Forces: Max 0.000810403 RMS 0.000271740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 26 27 28 29 30 Trust test= 1.44D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00133 0.00229 0.00756 0.02040 Eigenvalues --- 0.02061 0.02073 0.02078 0.02088 0.02104 Eigenvalues --- 0.02134 0.02161 0.02551 0.06922 0.10012 Eigenvalues --- 0.10156 0.11067 0.14674 0.15988 0.16002 Eigenvalues --- 0.16052 0.16381 0.16954 0.18546 0.20490 Eigenvalues --- 0.21510 0.25534 0.35558 0.35789 0.35951 Eigenvalues --- 0.36293 0.36485 0.36580 0.37147 0.37316 Eigenvalues --- 0.37547 0.38124 0.39238 0.40240 0.43793 Eigenvalues --- 0.46595 0.523341000.000001000.000001000.00000 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=-5.89040508D-05. Quartic linear search produced a step of 0.36181. Iteration 1 RMS(Cart)= 0.04194466 RMS(Int)= 0.00141840 Iteration 2 RMS(Cart)= 0.00219236 RMS(Int)= 0.00010590 Iteration 3 RMS(Cart)= 0.00014336 RMS(Int)= 0.00006323 Iteration 4 RMS(Cart)= 0.00001403 RMS(Int)= 0.00006258 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00006258 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 2.71295 -0.00081 0.00046 0.00017 0.00064 2.71359 R2 2.74982 -0.00006 -0.00018 -0.00005 -0.00020 2.74962 R3 2.04638 -0.00008 0.00006 -0.00007 0.00000 2.04637 R4 2.66944 -0.00004 -0.00066 -0.00035 -0.00104 2.66840 R5 2.75124 -0.00016 0.00006 0.00046 0.00055 2.75180 R6 2.05837 -0.00001 -0.00017 0.00006 -0.00012 2.05825 R7 2.67018 -0.00022 -0.00035 0.00030 -0.00008 2.67010 R8 2.71101 -0.00048 -0.00009 -0.00113 -0.00123 2.70979 R9 2.05411 -0.00015 0.00015 -0.00003 0.00012 2.05422 R10 2.04666 -0.00015 0.00010 0.00007 0.00017 2.04683 R11 2.05824 0.00005 -0.00020 0.00002 -0.00017 2.05807 R12 2.06472 0.00001 -0.00001 -0.00024 -0.00025 2.06448 R13 4.45462 0.00009 0.02124 0.03855 0.05979 4.51441 R14 2.07411 -0.00028 -0.00040 -0.00030 -0.00070 2.07340 R15 2.06964 0.00026 0.00032 0.00104 0.00136 2.07101 R16 2.06456 -0.00033 0.00021 0.00008 0.00029 2.06485 A1 1.86037 -0.00007 0.00002 -0.00004 0.00005 1.86041 A2 2.10808 -0.00027 0.00089 -0.00099 -0.00013 2.10794 A3 2.31474 0.00034 -0.00090 0.00103 0.00009 2.31483 A4 2.14836 0.00024 -0.00030 0.00048 0.00019 2.14854 A5 2.40075 -0.00002 -0.00024 -0.00099 -0.00138 2.39937 A6 2.05748 0.00022 -0.00082 -0.00007 -0.00090 2.05658 A7 2.07735 -0.00045 0.00113 -0.00041 0.00072 2.07807 A8 2.14786 -0.00023 0.00071 -0.00012 0.00057 2.14843 A9 1.86187 -0.00006 0.00037 0.00116 0.00160 1.86347 A10 2.14717 0.00014 -0.00055 -0.00049 -0.00103 2.14614 A11 2.06728 0.00015 -0.00037 0.00005 -0.00031 2.06697 A12 2.06804 0.00008 -0.00033 0.00007 -0.00026 2.06778 A13 2.31259 0.00035 -0.00147 -0.00141 -0.00292 2.30967 A14 2.10873 -0.00029 0.00110 0.00025 0.00132 2.11004 A15 2.07814 -0.00054 0.00118 -0.00054 0.00064 2.07878 A16 2.05788 0.00040 -0.00063 0.00103 0.00039 2.05827 A17 2.13755 -0.00076 0.00206 -0.00039 0.00135 2.13891 A18 1.71166 0.00075 -0.00451 -0.00452 -0.00930 1.70235 A19 1.88872 0.00078 0.00078 0.00272 0.00349 1.89221 A20 1.85184 -0.00047 -0.01413 -0.05986 -0.07399 1.77785 A21 1.90176 0.00001 -0.00078 -0.00105 -0.00184 1.89992 A22 1.94417 -0.00051 0.00163 0.00167 0.00330 1.94747 A23 1.92527 -0.00002 -0.00007 0.00034 0.00026 1.92554 A24 1.90199 -0.00039 -0.00015 -0.00130 -0.00145 1.90054 A25 1.90206 0.00014 -0.00138 -0.00232 -0.00371 1.89835 D1 -0.00068 0.00006 -0.00077 -0.00025 -0.00103 -0.00171 D2 3.13784 0.00005 -0.00012 0.00025 0.00010 3.13794 D3 3.14152 0.00002 -0.00031 -0.00043 -0.00073 3.14079 D4 -0.00315 0.00001 0.00035 0.00006 0.00039 -0.00276 D5 0.00031 -0.00007 0.00143 0.00138 0.00280 0.00311 D6 -3.13769 -0.00006 0.00065 0.00081 0.00148 -3.13620 D7 2.80075 -0.00007 -0.01359 -0.02899 -0.04267 2.75808 D8 -0.33725 -0.00005 -0.01436 -0.02955 -0.04399 -0.38123 D9 0.00046 -0.00004 0.00043 -0.00013 0.00032 0.00078 D10 3.14145 0.00001 -0.00003 0.00006 0.00002 3.14147 D11 3.14242 -0.00004 0.00047 -0.00014 0.00034 3.14276 D12 0.00022 0.00000 0.00000 0.00005 0.00004 0.00026 D13 0.00030 0.00003 -0.00134 -0.00174 -0.00306 -0.00276 D14 -2.85220 0.00021 0.01075 0.02358 0.03421 -2.81799 D15 3.14511 -0.00004 -0.00010 -0.00143 -0.00149 3.14363 D16 0.29262 0.00013 0.01199 0.02389 0.03578 0.32840 D17 0.00030 0.00000 -0.00033 -0.00032 -0.00064 -0.00034 D18 3.14153 0.00000 -0.00036 -0.00031 -0.00066 3.14087 D19 3.14183 0.00002 0.00003 0.00026 0.00028 3.14210 D20 -0.00013 0.00002 -0.00001 0.00027 0.00026 0.00013 D21 -0.00059 0.00001 0.00060 0.00098 0.00156 0.00097 D22 3.13823 0.00008 -0.00047 0.00071 0.00020 3.13843 D23 3.14107 -0.00001 0.00025 0.00041 0.00065 3.14172 D24 -0.00329 0.00005 -0.00082 0.00014 -0.00071 -0.00400 D25 1.23366 -0.00010 0.01095 -0.04592 -0.03501 1.19865 D26 -2.13802 -0.00013 0.00109 -0.06606 -0.06493 -2.20295 D27 -2.19333 0.00004 0.03751 0.02452 0.06202 -2.13132 D28 -0.10317 0.00023 0.03802 0.02596 0.06399 -0.03918 D29 -4.28724 -0.00017 0.03723 0.02327 0.06049 -4.22674 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.141563 0.001800 NO RMS Displacement 0.043043 0.001200 NO Predicted change in Energy=-3.211853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.343535 0.239921 -0.065983 2 6 -1.291319 0.255217 1.368954 3 5 0.013088 -0.010617 -0.528513 4 1 -2.279244 0.396442 -0.588103 5 6 -0.100021 0.052675 2.099492 6 6 1.323948 -0.237980 0.063464 7 1 -2.220180 0.431394 1.909780 8 6 1.150750 -0.182825 1.485854 9 1 -0.147927 0.078900 3.185167 10 1 2.299463 -0.417932 -0.371476 11 1 2.028841 -0.331143 2.112798 12 6 0.197007 -0.067138 -3.348346 13 1 -0.566811 -0.425739 -4.042238 14 1 0.489181 -0.898471 -2.694618 15 1 -0.211727 0.772402 -2.774612 16 1 1.076751 0.277378 -3.897243 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435968 0.000000 3 B 1.455036 2.317871 0.000000 4 H 1.082894 2.196819 2.328956 0.000000 5 C 2.504130 1.412055 2.631199 3.477118 0.000000 6 C 2.713044 2.964316 1.456188 3.716184 2.501515 7 H 2.169979 1.089180 3.335885 2.498825 2.162057 8 C 2.967890 2.483797 2.319828 4.049902 1.412954 9 H 3.467763 2.153384 3.718246 4.345217 1.087048 10 H 3.714502 4.046720 2.327676 4.655609 3.476302 11 H 4.055381 3.452620 3.338041 5.136521 2.163226 12 C 3.638881 4.957010 2.826390 3.737067 5.457244 13 H 4.105729 5.501783 3.585370 3.942013 6.177995 14 H 3.400663 4.584081 2.388925 3.711925 4.922939 15 H 2.983487 4.313020 2.389273 3.032622 4.928222 16 H 4.531858 5.774174 3.544385 4.714583 6.115236 6 7 8 9 10 6 C 0.000000 7 H 4.051887 0.000000 8 C 1.433957 3.452557 0.000000 9 H 3.465813 2.458678 2.154699 0.000000 10 H 1.083136 5.133484 2.196472 4.345833 0.000000 11 H 2.169176 4.321673 1.089082 2.460981 2.500477 12 C 3.597169 5.808546 4.928742 6.544241 3.661302 13 H 4.524048 6.236572 5.793861 7.257101 4.657261 14 H 2.956366 5.505421 4.292571 5.994416 2.984129 15 H 3.381397 5.108199 4.573880 6.000332 3.673967 16 H 4.001737 6.679445 5.403239 7.190254 3.795986 11 12 13 14 15 11 H 0.000000 12 C 5.766230 0.000000 13 H 6.680631 1.092474 0.000000 14 H 5.079730 1.097197 1.776141 0.000000 15 H 5.488601 1.095929 1.780029 1.813695 0.000000 16 H 6.115338 1.092671 1.793514 1.781620 1.779192 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.022929 1.368395 0.005178 2 6 1.452231 1.230362 -0.001747 3 5 -0.524726 0.020358 0.006054 4 1 -0.439153 2.347738 0.010418 5 6 2.106125 -0.021164 -0.004405 6 6 -0.016761 -1.344359 0.004986 7 1 2.050995 2.140191 -0.004197 8 6 1.414278 -1.253146 -0.001425 9 1 3.193047 -0.037146 -0.008594 10 1 -0.512701 -2.307286 0.004176 11 1 1.984572 -2.180972 -0.003271 12 6 -3.351055 0.005461 -0.005004 13 1 -4.006547 0.736025 0.474688 14 1 -2.734998 -0.468555 0.769351 15 1 -2.735037 0.518937 -0.751948 16 1 -3.943031 -0.764020 -0.506394 ---------------------------------------------------------- Rotational constants (GHZ): 4.8227640 1.6440979 1.2360303 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9361470935 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.876D-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) = -256.537757002 A.U. after 15 cycles Convg = 0.5589D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14859849 words. Actual scratch disk usage= 13528982 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131995462D-01 E2= -0.7001334267D-01 alpha-beta T2 = 0.1878318656D+00 E2= -0.4474602090D+00 beta-beta T2 = 0.3131995462D-01 E2= -0.7001334267D-01 ANorm= 0.1118244953D+01 E2 = -0.5874868944D+00 EUMP2 = -0.25712524389605D+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= 7.09D-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 0.000213647 -0.000045946 0.000766162 2 6 -0.000489833 -0.000064757 -0.001906537 3 5 0.000409575 -0.000181884 0.000356382 4 1 -0.000072962 0.000079686 0.000279130 5 6 0.000193712 0.000000078 0.001163658 6 6 -0.000354128 0.000344412 -0.000208282 7 1 0.000188961 -0.000031798 0.000428279 8 6 0.000129671 -0.000088405 -0.001214421 9 1 0.000055759 0.000015325 -0.000164115 10 1 0.000031518 -0.000057135 0.000480071 11 1 -0.000212445 0.000049320 0.000490745 12 6 0.000281762 -0.001020772 -0.000880887 13 1 -0.000084857 0.000324683 -0.000067884 14 1 -0.000050748 0.000551160 -0.000036775 15 1 -0.000030049 0.000220803 0.000273356 16 1 -0.000209583 -0.000094771 0.000241119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906537 RMS 0.000488213 Internal Forces: Max 0.000950198 RMS 0.000271513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 26 27 28 29 30 31 Trust test= 6.97D-01 RLast= 1.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00042 0.00133 0.00310 0.01102 0.02046 Eigenvalues --- 0.02060 0.02079 0.02080 0.02094 0.02107 Eigenvalues --- 0.02135 0.02161 0.03417 0.06388 0.09843 Eigenvalues --- 0.10079 0.10651 0.14417 0.15980 0.16001 Eigenvalues --- 0.16042 0.16426 0.17037 0.18398 0.19740 Eigenvalues --- 0.21677 0.24685 0.35527 0.35801 0.35933 Eigenvalues --- 0.36278 0.36502 0.36586 0.37048 0.37216 Eigenvalues --- 0.37472 0.38085 0.39301 0.40363 0.43513 Eigenvalues --- 0.46566 0.531571000.000001000.000001000.00000 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=-5.53106258D-05. Quartic linear search produced a step of -0.25727. Iteration 1 RMS(Cart)= 0.05354270 RMS(Int)= 0.00297983 Iteration 2 RMS(Cart)= 0.00308782 RMS(Int)= 0.00019955 Iteration 3 RMS(Cart)= 0.00036863 RMS(Int)= 0.00004499 Iteration 4 RMS(Cart)= 0.00004429 RMS(Int)= 0.00001556 Iteration 5 RMS(Cart)= 0.00000533 RMS(Int)= 0.00001527 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 2.71359 -0.00095 -0.00016 0.00044 0.00028 2.71387 R2 2.74962 0.00023 0.00005 -0.00033 -0.00028 2.74934 R3 2.04637 -0.00006 0.00000 -0.00001 -0.00001 2.04636 R4 2.66840 0.00023 0.00027 -0.00072 -0.00045 2.66795 R5 2.75180 -0.00013 -0.00014 0.00002 -0.00012 2.75168 R6 2.05825 0.00005 0.00003 -0.00010 -0.00007 2.05818 R7 2.67010 -0.00007 0.00002 0.00003 0.00005 2.67014 R8 2.70979 -0.00029 0.00032 -0.00076 -0.00044 2.70935 R9 2.05422 -0.00017 -0.00003 0.00003 0.00000 2.05422 R10 2.04683 -0.00015 -0.00004 0.00003 -0.00002 2.04681 R11 2.05807 0.00010 0.00004 -0.00010 -0.00005 2.05801 R12 2.06448 0.00000 0.00006 -0.00032 -0.00025 2.06423 R13 4.51441 0.00042 -0.01538 0.06531 0.04992 4.56434 R14 2.07340 -0.00016 0.00018 -0.00157 -0.00138 2.07202 R15 2.07101 0.00032 -0.00035 0.00144 0.00109 2.07210 R16 2.06485 -0.00032 -0.00007 0.00039 0.00032 2.06517 A1 1.86041 0.00021 -0.00001 -0.00048 -0.00049 1.85993 A2 2.10794 -0.00040 0.00003 0.00002 0.00005 2.10800 A3 2.31483 0.00019 -0.00002 0.00046 0.00043 2.31526 A4 2.14854 0.00017 -0.00005 0.00020 0.00015 2.14869 A5 2.39937 -0.00026 0.00035 0.00006 0.00041 2.39978 A6 2.05658 0.00040 0.00023 -0.00042 -0.00019 2.05639 A7 2.07807 -0.00057 -0.00018 0.00022 0.00004 2.07811 A8 2.14843 -0.00036 -0.00015 0.00027 0.00012 2.14856 A9 1.86347 -0.00004 -0.00041 0.00039 -0.00002 1.86345 A10 2.14614 0.00028 0.00027 -0.00045 -0.00018 2.14595 A11 2.06697 0.00022 0.00008 -0.00004 0.00005 2.06702 A12 2.06778 0.00013 0.00007 -0.00024 -0.00017 2.06761 A13 2.30967 0.00049 0.00075 -0.00115 -0.00040 2.30927 A14 2.11004 -0.00044 -0.00034 0.00075 0.00041 2.11045 A15 2.07878 -0.00068 -0.00016 -0.00009 -0.00025 2.07852 A16 2.05827 0.00040 -0.00010 0.00054 0.00044 2.05871 A17 2.13891 -0.00025 -0.00035 -0.00816 -0.00849 2.13041 A18 1.70235 0.00050 0.00239 0.00052 0.00290 1.70525 A19 1.89221 0.00061 -0.00090 0.00571 0.00480 1.89702 A20 1.77785 0.00070 0.01904 -0.01771 0.00132 1.77917 A21 1.89992 -0.00010 0.00047 -0.00060 -0.00013 1.89979 A22 1.94747 -0.00031 -0.00085 0.00072 -0.00014 1.94733 A23 1.92554 -0.00002 -0.00007 0.00030 0.00023 1.92576 A24 1.90054 -0.00015 0.00037 -0.00182 -0.00145 1.89909 A25 1.89835 -0.00004 0.00095 -0.00426 -0.00331 1.89504 D1 -0.00171 0.00005 0.00026 -0.00056 -0.00029 -0.00199 D2 3.13794 0.00004 -0.00002 0.00138 0.00138 3.13931 D3 3.14079 0.00001 0.00019 -0.00056 -0.00037 3.14042 D4 -0.00276 0.00001 -0.00010 0.00139 0.00130 -0.00146 D5 0.00311 -0.00006 -0.00072 0.00191 0.00119 0.00430 D6 -3.13620 -0.00005 -0.00038 -0.00036 -0.00075 -3.13696 D7 2.75808 0.00000 0.01098 -0.03184 -0.02080 2.73728 D8 -0.38123 0.00000 0.01132 -0.03410 -0.02275 -0.40398 D9 0.00078 -0.00003 -0.00008 0.00026 0.00017 0.00095 D10 3.14147 0.00001 -0.00001 0.00025 0.00025 3.14172 D11 3.14276 -0.00003 -0.00009 0.00009 0.00000 3.14276 D12 0.00026 0.00000 -0.00001 0.00008 0.00008 0.00033 D13 -0.00276 0.00004 0.00079 -0.00237 -0.00160 -0.00436 D14 -2.81799 0.00007 -0.00880 0.02747 0.01874 -2.79925 D15 3.14363 -0.00002 0.00038 -0.00098 -0.00062 3.14300 D16 0.32840 0.00001 -0.00921 0.02886 0.01971 0.34811 D17 -0.00034 0.00000 0.00016 -0.00083 -0.00067 -0.00101 D18 3.14087 0.00001 0.00017 -0.00067 -0.00050 3.14037 D19 3.14210 0.00001 -0.00007 0.00010 0.00003 3.14213 D20 0.00013 0.00001 -0.00007 0.00026 0.00020 0.00033 D21 0.00097 0.00000 -0.00040 0.00152 0.00113 0.00209 D22 3.13843 0.00005 -0.00005 0.00031 0.00028 3.13872 D23 3.14172 -0.00001 -0.00017 0.00060 0.00043 3.14215 D24 -0.00400 0.00004 0.00018 -0.00061 -0.00041 -0.00441 D25 1.19865 0.00013 0.00901 0.02095 0.02994 1.22859 D26 -2.20295 0.00007 0.01670 -0.00110 0.01563 -2.18732 D27 -2.13132 0.00013 -0.01596 0.13171 0.11576 -2.01556 D28 -0.03918 0.00021 -0.01646 0.13510 0.11864 0.07946 D29 -4.22674 -0.00013 -0.01556 0.12906 0.11350 -4.11325 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.251122 0.001800 NO RMS Displacement 0.053509 0.001200 NO Predicted change in Energy=-2.954379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.351582 0.234577 -0.055710 2 6 -1.302343 0.235787 1.379561 3 5 0.008644 0.003320 -0.517240 4 1 -2.287606 0.387900 -0.578205 5 6 -0.110740 0.038299 2.110525 6 6 1.320409 -0.217143 0.075188 7 1 -2.234113 0.396829 1.920027 8 6 1.143849 -0.177704 1.497453 9 1 -0.161163 0.052975 3.196303 10 1 2.298446 -0.382530 -0.359848 11 1 2.021853 -0.323218 2.125126 12 6 0.204249 -0.075592 -3.361066 13 1 -0.642814 -0.385688 -3.977128 14 1 0.483509 -0.907274 -2.703379 15 1 -0.081935 0.813768 -2.787076 16 1 1.060074 0.177580 -3.991755 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436116 0.000000 3 B 1.454889 2.317451 0.000000 4 H 1.082890 2.196982 2.329030 0.000000 5 C 2.504154 1.411817 2.630707 3.477101 0.000000 6 C 2.713065 2.964011 1.456126 3.716285 2.501206 7 H 2.169960 1.089144 3.335428 2.498821 2.161839 8 C 2.968074 2.483693 2.319579 4.050080 1.412979 9 H 3.467804 2.153198 3.717754 4.345209 1.087047 10 H 3.714300 4.046423 2.327412 4.655439 3.476207 11 H 4.055520 3.452337 3.337923 5.136645 2.163067 12 C 3.666359 4.984007 2.851638 3.764104 5.481833 13 H 4.032940 5.432802 3.542112 3.854408 6.125552 14 H 3.417826 4.600680 2.415344 3.724637 4.941752 15 H 3.067218 4.379991 2.411885 3.150470 4.958697 16 H 4.616468 5.868171 3.634299 4.785762 6.215144 6 7 8 9 10 6 C 0.000000 7 H 4.051546 0.000000 8 C 1.433724 3.452432 0.000000 9 H 3.465454 2.458503 2.154614 0.000000 10 H 1.083128 5.133159 2.196500 4.345750 0.000000 11 H 2.169221 4.321317 1.089053 2.460589 2.501023 12 C 3.615756 5.835987 4.949594 6.568800 3.672490 13 H 4.505987 6.158004 5.762505 7.202952 4.662160 14 H 2.982804 5.519243 4.314546 6.011982 3.010231 15 H 3.349911 5.192546 4.565386 6.032073 3.603995 16 H 4.094338 6.771182 5.501331 7.292127 3.877890 11 12 13 14 15 11 H 0.000000 12 C 5.784747 0.000000 13 H 6.658968 1.092341 0.000000 14 H 5.101184 1.096464 1.778508 0.000000 15 H 5.463368 1.096506 1.780310 1.813483 0.000000 16 H 6.212249 1.092840 1.793687 1.780238 1.777686 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.032270 1.370856 0.004541 2 6 -1.461233 1.227829 -0.001562 3 5 0.519352 0.024604 0.009100 4 1 0.426472 2.351777 0.004765 5 6 -2.110838 -0.025658 -0.004826 6 6 0.016077 -1.341778 0.004788 7 1 -2.062967 2.135651 -0.004522 8 6 -1.415032 -1.255434 -0.001260 9 1 -3.197693 -0.045312 -0.010544 10 1 0.515641 -2.302805 0.010063 11 1 -1.982559 -2.184918 -0.004630 12 6 3.370898 0.006839 -0.005194 13 1 3.938684 0.829379 -0.445938 14 1 2.750408 -0.449599 -0.785509 15 1 2.760783 0.398338 0.817493 16 1 4.048859 -0.751451 0.394390 ---------------------------------------------------------- Rotational constants (GHZ): 4.8230545 1.6296955 1.2278980 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.6351305458 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.875D-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) = -256.537934646 A.U. after 15 cycles Convg = 0.4420D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14859849 words. Actual scratch disk usage= 13529004 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3130128277D-01 E2= -0.6997463018D-01 alpha-beta T2 = 0.1877988740D+00 E2= -0.4473809160D+00 beta-beta T2 = 0.3130128277D-01 E2= -0.6997463018D-01 ANorm= 0.1118213504D+01 E2 = -0.5873301763D+00 EUMP2 = -0.25712526482194D+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= 7.43D-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 0.000038882 0.000059429 0.000313345 2 6 -0.000449285 -0.000016825 -0.001970845 3 5 0.000631291 -0.000252653 0.000482205 4 1 -0.000068666 0.000036876 0.000305125 5 6 0.000311733 -0.000024735 0.001294954 6 6 -0.000262210 0.000372879 -0.000495010 7 1 0.000155078 -0.000029256 0.000395985 8 6 0.000037767 -0.000103641 -0.001059489 9 1 0.000043637 0.000017650 -0.000163749 10 1 0.000026541 -0.000074013 0.000509441 11 1 -0.000173059 0.000045946 0.000453695 12 6 -0.000316647 -0.000387470 -0.000699144 13 1 0.000120203 0.000156478 -0.000196152 14 1 -0.000029560 0.000368988 0.000142179 15 1 0.000100059 -0.000062258 0.000487226 16 1 -0.000165763 -0.000107395 0.000200233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970845 RMS 0.000464678 Internal Forces: Max 0.000918395 RMS 0.000275696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 26 29 30 31 32 Trust test= 7.08D-01 RLast= 2.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00133 0.00332 0.01106 0.02047 Eigenvalues --- 0.02059 0.02079 0.02082 0.02096 0.02108 Eigenvalues --- 0.02136 0.02161 0.03288 0.06352 0.09784 Eigenvalues --- 0.10177 0.10920 0.14390 0.15978 0.16002 Eigenvalues --- 0.16044 0.16650 0.17043 0.18756 0.19051 Eigenvalues --- 0.21665 0.24449 0.35475 0.35803 0.35892 Eigenvalues --- 0.36273 0.36478 0.36562 0.36929 0.37197 Eigenvalues --- 0.37450 0.38069 0.39289 0.40319 0.43477 Eigenvalues --- 0.46625 0.520591000.000001000.000001000.00000 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=-2.79212330D-05. Quartic linear search produced a step of -0.23327. Iteration 1 RMS(Cart)= 0.01492543 RMS(Int)= 0.00011517 Iteration 2 RMS(Cart)= 0.00016896 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00001232 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 2.71387 -0.00092 -0.00007 -0.00058 -0.00064 2.71322 R2 2.74934 0.00014 0.00006 0.00017 0.00023 2.74958 R3 2.04636 -0.00008 0.00000 -0.00012 -0.00011 2.04625 R4 2.66795 0.00041 0.00011 0.00107 0.00118 2.66913 R5 2.75168 -0.00017 0.00003 -0.00001 0.00001 2.75169 R6 2.05818 0.00006 0.00002 0.00038 0.00040 2.05858 R7 2.67014 -0.00004 -0.00001 0.00094 0.00093 2.67107 R8 2.70935 -0.00016 0.00010 -0.00032 -0.00022 2.70913 R9 2.05422 -0.00017 0.00000 -0.00031 -0.00031 2.05391 R10 2.04681 -0.00017 0.00000 -0.00018 -0.00017 2.04664 R11 2.05801 0.00012 0.00001 0.00045 0.00046 2.05848 R12 2.06423 -0.00003 0.00006 -0.00008 -0.00002 2.06421 R13 4.56434 0.00001 -0.01165 -0.00188 -0.01353 4.55081 R14 2.07202 -0.00011 0.00032 0.00003 0.00035 2.07237 R15 2.07210 0.00018 -0.00025 0.00034 0.00008 2.07218 R16 2.06517 -0.00027 -0.00007 -0.00027 -0.00035 2.06482 A1 1.85993 0.00004 0.00011 -0.00052 -0.00040 1.85952 A2 2.10800 -0.00033 -0.00001 -0.00219 -0.00220 2.10579 A3 2.31526 0.00029 -0.00010 0.00271 0.00261 2.31787 A4 2.14869 0.00023 -0.00004 0.00094 0.00090 2.14959 A5 2.39978 0.00003 -0.00009 0.00067 0.00058 2.40036 A6 2.05639 0.00032 0.00004 0.00166 0.00170 2.05809 A7 2.07811 -0.00055 -0.00001 -0.00260 -0.00261 2.07550 A8 2.14856 -0.00039 -0.00003 -0.00146 -0.00149 2.14707 A9 1.86345 -0.00016 0.00000 -0.00051 -0.00051 1.86294 A10 2.14595 0.00026 0.00004 0.00088 0.00092 2.14688 A11 2.06702 0.00023 -0.00001 0.00083 0.00082 2.06784 A12 2.06761 0.00016 0.00004 0.00063 0.00067 2.06828 A13 2.30927 0.00057 0.00009 0.00256 0.00265 2.31192 A14 2.11045 -0.00041 -0.00009 -0.00203 -0.00213 2.10832 A15 2.07852 -0.00062 0.00006 -0.00296 -0.00290 2.07563 A16 2.05871 0.00036 -0.00010 0.00208 0.00197 2.06068 A17 2.13041 -0.00066 0.00198 -0.01085 -0.00889 2.12152 A18 1.70525 0.00064 -0.00068 0.01163 0.01096 1.71621 A19 1.89702 0.00055 -0.00112 0.00192 0.00080 1.89781 A20 1.77917 -0.00032 -0.00031 0.01149 0.01118 1.79035 A21 1.89979 0.00022 0.00003 0.00155 0.00158 1.90137 A22 1.94733 -0.00076 0.00003 -0.00317 -0.00314 1.94419 A23 1.92576 -0.00008 -0.00005 0.00035 0.00029 1.92606 A24 1.89909 -0.00011 0.00034 -0.00077 -0.00043 1.89866 A25 1.89504 0.00017 0.00077 0.00013 0.00090 1.89594 D1 -0.00199 0.00004 0.00007 0.00072 0.00078 -0.00121 D2 3.13931 0.00005 -0.00032 0.00097 0.00063 3.13995 D3 3.14042 0.00001 0.00009 0.00016 0.00024 3.14066 D4 -0.00146 0.00001 -0.00030 0.00040 0.00009 -0.00137 D5 0.00430 -0.00006 -0.00028 -0.00113 -0.00141 0.00289 D6 -3.13696 -0.00006 0.00018 -0.00142 -0.00123 -3.13819 D7 2.73728 0.00008 0.00485 0.00675 0.01156 2.74884 D8 -0.40398 0.00008 0.00531 0.00646 0.01173 -0.39224 D9 0.00095 -0.00002 -0.00004 -0.00047 -0.00050 0.00045 D10 3.14172 0.00001 -0.00006 0.00011 0.00005 3.14177 D11 3.14276 -0.00003 0.00000 -0.00058 -0.00057 3.14218 D12 0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00031 D13 -0.00436 0.00005 0.00037 0.00097 0.00136 -0.00300 D14 -2.79925 0.00010 -0.00437 -0.00258 -0.00700 -2.80625 D15 3.14300 -0.00003 0.00015 -0.00100 -0.00084 3.14217 D16 0.34811 0.00003 -0.00460 -0.00455 -0.00919 0.33892 D17 -0.00101 0.00001 0.00016 0.00027 0.00043 -0.00059 D18 3.14037 0.00001 0.00012 0.00038 0.00050 3.14087 D19 3.14213 0.00001 -0.00001 0.00009 0.00008 3.14221 D20 0.00033 0.00001 -0.00005 0.00020 0.00015 0.00048 D21 0.00209 -0.00001 -0.00026 -0.00039 -0.00067 0.00143 D22 3.13872 0.00006 -0.00007 0.00132 0.00124 3.13995 D23 3.14215 -0.00001 -0.00010 -0.00022 -0.00032 3.14183 D24 -0.00441 0.00006 0.00010 0.00149 0.00158 -0.00283 D25 1.22859 -0.00011 -0.00699 -0.01432 -0.02129 1.20731 D26 -2.18732 -0.00003 -0.00365 -0.00943 -0.01309 -2.20041 D27 -2.01556 -0.00007 -0.02700 0.00585 -0.02115 -2.03671 D28 0.07946 0.00009 -0.02768 0.00706 -0.02062 0.05884 D29 -4.11325 -0.00023 -0.02648 0.00475 -0.02172 -4.13497 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.067847 0.001800 NO RMS Displacement 0.014949 0.001200 NO Predicted change in Energy=-1.609034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.339479 0.231895 -0.064457 2 6 -1.296923 0.236838 1.370678 3 5 0.022492 -0.004631 -0.518501 4 1 -2.273720 0.386607 -0.589601 5 6 -0.109291 0.038791 2.109118 6 6 1.331180 -0.225976 0.080386 7 1 -2.230037 0.401721 1.908084 8 6 1.147657 -0.182140 1.501522 9 1 -0.164718 0.057030 3.194434 10 1 2.311567 -0.396343 -0.347145 11 1 2.021165 -0.327656 2.135855 12 6 0.194047 -0.073723 -3.367740 13 1 -0.639487 -0.401599 -3.992966 14 1 0.484144 -0.898939 -2.706296 15 1 -0.116289 0.808123 -2.794626 16 1 1.051220 0.197475 -3.988711 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435775 0.000000 3 B 1.455013 2.316929 0.000000 4 H 1.082829 2.195281 2.330388 0.000000 5 C 2.505012 1.412440 2.631280 3.476898 0.000000 6 C 2.713493 2.964115 1.456133 3.717452 2.502162 7 H 2.170911 1.089354 3.335763 2.498113 2.160948 8 C 2.968090 2.483673 2.319051 4.049949 1.413471 9 H 3.468575 2.154136 3.718162 4.344586 1.086883 10 H 3.715472 4.046361 2.328663 4.657967 3.476079 11 H 4.055663 3.451646 3.338360 5.136567 2.161907 12 C 3.654693 4.977153 2.855236 3.744307 5.486406 13 H 4.040357 5.441370 3.559173 3.856796 6.140887 14 H 3.403483 4.591721 2.408185 3.706594 4.941631 15 H 3.046647 4.366924 2.420863 3.113571 4.963732 16 H 4.595257 5.851357 3.625119 4.758670 6.209306 6 7 8 9 10 6 C 0.000000 7 H 4.051759 0.000000 8 C 1.433608 3.451811 0.000000 9 H 3.466280 2.457448 2.155337 0.000000 10 H 1.083036 5.133141 2.195026 4.345149 0.000000 11 H 2.170569 4.319328 1.089298 2.458995 2.500868 12 C 3.633982 5.825508 4.962946 6.573274 3.702968 13 H 4.528418 6.164216 5.781993 7.217650 4.690497 14 H 2.989305 5.509173 4.319696 6.012778 3.026164 15 H 3.380861 5.171903 4.586400 6.036168 3.651765 16 H 4.100638 6.751337 5.504186 7.286686 3.898986 11 12 13 14 15 11 H 0.000000 12 C 5.804516 0.000000 13 H 6.681840 1.092332 0.000000 14 H 5.112262 1.096652 1.779161 0.000000 15 H 5.492572 1.096549 1.781342 1.811734 0.000000 16 H 6.223091 1.092657 1.793711 1.779968 1.778146 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.017855 1.363312 0.002441 2 6 -1.447936 1.235618 -0.000980 3 5 0.518834 0.010899 0.005291 4 1 0.449180 2.340244 0.002105 5 6 -2.112345 -0.010795 -0.002671 6 6 0.001186 -1.350114 0.002683 7 1 -2.041597 2.148995 -0.002586 8 6 -1.428775 -1.247981 -0.000609 9 1 -3.199194 -0.018725 -0.005830 10 1 0.488020 -2.317559 0.005715 11 1 -2.008489 -2.170206 -0.002693 12 6 3.374045 0.002517 -0.002901 13 1 3.956858 0.805011 -0.460638 14 1 2.747807 -0.462028 -0.774050 15 1 2.765700 0.421977 0.807278 16 1 4.037629 -0.757542 0.416462 ---------------------------------------------------------- Rotational constants (GHZ): 4.8222932 1.6276107 1.2266358 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.5817680298 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.888D-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) = -256.537954876 A.U. after 12 cycles Convg = 0.7442D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14863584 words. Actual scratch disk usage= 13532649 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3130090285D-01 E2= -0.6997014926D-01 alpha-beta T2 = 0.1878134419D+00 E2= -0.4473912552D+00 beta-beta T2 = 0.3130090285D-01 E2= -0.6997014926D-01 ANorm= 0.1118219678D+01 E2 = -0.5873315537D+00 EUMP2 = -0.25712528642965D+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= 5.01D-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 0.000064544 0.000023978 0.000605712 2 6 -0.000218161 -0.000009952 -0.001008944 3 5 0.000416344 -0.000161402 0.000357770 4 1 0.000034529 0.000000492 0.000062373 5 6 0.000303724 -0.000036634 0.000243353 6 6 -0.000171842 0.000235098 -0.000393339 7 1 0.000119909 -0.000021758 0.000111427 8 6 -0.000312007 -0.000011903 -0.000200245 9 1 0.000029775 0.000007611 -0.000100364 10 1 -0.000011437 -0.000018407 0.000281337 11 1 -0.000096511 0.000025000 0.000092726 12 6 -0.000041354 -0.000152502 -0.000237847 13 1 0.000089527 0.000138355 -0.000047953 14 1 -0.000093605 0.000150151 -0.000024729 15 1 0.000009523 -0.000077396 0.000166290 16 1 -0.000122960 -0.000090733 0.000092434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008944 RMS 0.000234728 Internal Forces: Max 0.000775146 RMS 0.000159560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 26 28 29 30 31 32 33 Trust test= 1.34D+00 RLast= 5.44D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00149 0.00361 0.00972 0.02048 Eigenvalues --- 0.02054 0.02078 0.02080 0.02089 0.02110 Eigenvalues --- 0.02135 0.02160 0.03432 0.04215 0.09859 Eigenvalues --- 0.10233 0.11051 0.15359 0.15823 0.16000 Eigenvalues --- 0.16018 0.16682 0.16814 0.17686 0.19197 Eigenvalues --- 0.21798 0.23972 0.35536 0.35782 0.35946 Eigenvalues --- 0.36235 0.36503 0.36557 0.37003 0.37255 Eigenvalues --- 0.37424 0.38048 0.39288 0.41109 0.41723 Eigenvalues --- 0.45711 0.563381000.000001000.000001000.00000 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=-1.40280052D-05. Quartic linear search produced a step of 0.53675. Iteration 1 RMS(Cart)= 0.01375369 RMS(Int)= 0.00017881 Iteration 2 RMS(Cart)= 0.00018648 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000674 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 2.71322 -0.00078 -0.00035 -0.00162 -0.00196 2.71126 R2 2.74958 0.00001 0.00013 0.00003 0.00015 2.74973 R3 2.04625 -0.00006 -0.00006 -0.00009 -0.00015 2.04610 R4 2.66913 0.00003 0.00063 0.00001 0.00064 2.66977 R5 2.75169 -0.00031 0.00001 -0.00089 -0.00088 2.75081 R6 2.05858 -0.00005 0.00021 -0.00015 0.00006 2.05864 R7 2.67107 -0.00033 0.00050 -0.00070 -0.00020 2.67087 R8 2.70913 -0.00009 -0.00012 0.00004 -0.00008 2.70905 R9 2.05391 -0.00010 -0.00017 -0.00020 -0.00037 2.05354 R10 2.04664 -0.00012 -0.00009 -0.00027 -0.00036 2.04628 R11 2.05848 -0.00003 0.00025 -0.00009 0.00015 2.05863 R12 2.06421 -0.00008 -0.00001 -0.00035 -0.00036 2.06385 R13 4.55081 0.00003 -0.00726 0.03169 0.02443 4.57524 R14 2.07237 -0.00010 0.00019 -0.00077 -0.00058 2.07179 R15 2.07218 0.00002 0.00004 0.00059 0.00063 2.07281 R16 2.06482 -0.00017 -0.00019 -0.00018 -0.00037 2.06445 A1 1.85952 0.00009 -0.00022 0.00032 0.00010 1.85962 A2 2.10579 -0.00008 -0.00118 0.00007 -0.00111 2.10468 A3 2.31787 -0.00001 0.00140 -0.00039 0.00101 2.31888 A4 2.14959 0.00002 0.00048 -0.00026 0.00022 2.14982 A5 2.40036 0.00002 0.00031 0.00042 0.00073 2.40110 A6 2.05809 0.00015 0.00091 0.00090 0.00182 2.05991 A7 2.07550 -0.00017 -0.00140 -0.00064 -0.00204 2.07346 A8 2.14707 -0.00009 -0.00080 -0.00024 -0.00104 2.14603 A9 1.86294 -0.00019 -0.00027 -0.00098 -0.00126 1.86168 A10 2.14688 0.00015 0.00050 0.00075 0.00124 2.14812 A11 2.06784 0.00007 0.00044 0.00030 0.00074 2.06858 A12 2.06828 0.00002 0.00036 -0.00006 0.00030 2.06857 A13 2.31192 0.00035 0.00142 0.00195 0.00337 2.31529 A14 2.10832 -0.00017 -0.00114 -0.00096 -0.00211 2.10621 A15 2.07563 -0.00021 -0.00155 -0.00090 -0.00245 2.07317 A16 2.06068 0.00006 0.00106 0.00015 0.00121 2.06189 A17 2.12152 -0.00039 -0.00477 -0.00774 -0.01253 2.10899 A18 1.71621 0.00037 0.00588 0.00571 0.01159 1.72780 A19 1.89781 0.00028 0.00043 0.00285 0.00328 1.90109 A20 1.79035 -0.00020 0.00600 -0.01745 -0.01145 1.77890 A21 1.90137 0.00003 0.00085 -0.00042 0.00042 1.90179 A22 1.94419 -0.00031 -0.00169 -0.00069 -0.00237 1.94182 A23 1.92606 -0.00006 0.00016 0.00000 0.00015 1.92621 A24 1.89866 -0.00006 -0.00023 -0.00054 -0.00077 1.89789 A25 1.89594 0.00010 0.00048 -0.00121 -0.00073 1.89521 D1 -0.00121 0.00002 0.00042 0.00076 0.00118 -0.00003 D2 3.13995 0.00002 0.00034 0.00084 0.00117 3.14112 D3 3.14066 0.00001 0.00013 0.00035 0.00049 3.14115 D4 -0.00137 0.00001 0.00005 0.00043 0.00047 -0.00089 D5 0.00289 -0.00004 -0.00076 -0.00160 -0.00236 0.00053 D6 -3.13819 -0.00004 -0.00066 -0.00169 -0.00235 -3.14054 D7 2.74884 0.00005 0.00620 -0.00768 -0.00150 2.74734 D8 -0.39224 0.00005 0.00630 -0.00777 -0.00148 -0.39373 D9 0.00045 -0.00001 -0.00027 -0.00022 -0.00049 -0.00003 D10 3.14177 0.00001 0.00003 0.00019 0.00022 3.14198 D11 3.14218 -0.00001 -0.00031 -0.00037 -0.00068 3.14151 D12 0.00031 0.00000 -0.00001 0.00004 0.00002 0.00033 D13 -0.00300 0.00003 0.00073 0.00147 0.00220 -0.00080 D14 -2.80625 0.00006 -0.00376 0.00856 0.00478 -2.80147 D15 3.14217 -0.00001 -0.00045 0.00028 -0.00016 3.14201 D16 0.33892 0.00002 -0.00493 0.00737 0.00241 0.34133 D17 -0.00059 0.00001 0.00023 0.00005 0.00028 -0.00030 D18 3.14087 0.00001 0.00027 0.00020 0.00047 3.14134 D19 3.14221 0.00000 0.00004 -0.00007 -0.00004 3.14217 D20 0.00048 0.00000 0.00008 0.00008 0.00016 0.00063 D21 0.00143 -0.00001 -0.00036 -0.00048 -0.00085 0.00058 D22 3.13995 0.00002 0.00066 0.00054 0.00119 3.14114 D23 3.14183 -0.00001 -0.00017 -0.00036 -0.00053 3.14130 D24 -0.00283 0.00003 0.00085 0.00067 0.00151 -0.00133 D25 1.20731 0.00001 -0.01143 0.02419 0.01278 1.22009 D26 -2.20041 0.00006 -0.00703 0.02012 0.01308 -2.18733 D27 -2.03671 -0.00001 -0.01135 0.02402 0.01267 -2.02404 D28 0.05884 0.00002 -0.01107 0.02492 0.01385 0.07269 D29 -4.13497 -0.00007 -0.01166 0.02266 0.01100 -4.12397 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.047881 0.001800 NO RMS Displacement 0.013731 0.001200 NO Predicted change in Energy=-1.003605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.336803 0.228194 -0.068537 2 6 -1.299343 0.234257 1.365698 3 5 0.027261 -0.005934 -0.517771 4 1 -2.270007 0.380735 -0.595993 5 6 -0.113572 0.040489 2.108898 6 6 1.334735 -0.221953 0.084567 7 1 -2.233818 0.397052 1.901436 8 6 1.145526 -0.177331 1.504891 9 1 -0.172203 0.059840 3.193832 10 1 2.317788 -0.391144 -0.336779 11 1 2.016304 -0.319380 2.143888 12 6 0.186765 -0.073400 -3.369189 13 1 -0.664020 -0.375409 -3.983787 14 1 0.470841 -0.909680 -2.719648 15 1 -0.093561 0.809265 -2.781419 16 1 1.039411 0.185511 -4.001196 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434737 0.000000 3 B 1.455093 2.316252 0.000000 4 H 1.082751 2.193598 2.330895 0.000000 5 C 2.504546 1.412780 2.630851 3.475977 0.000000 6 C 2.713519 2.964421 1.455665 3.717601 2.502875 7 H 2.171162 1.089385 3.335781 2.497744 2.160006 8 C 2.966830 2.483177 2.317553 4.048582 1.413364 9 H 3.468095 2.154749 3.717540 4.343562 1.086689 10 H 3.716391 4.046380 2.329733 4.659490 3.475507 11 H 4.054379 3.450451 3.337509 5.135131 2.160347 12 C 3.647810 4.972154 2.856672 3.732638 5.487496 13 H 4.018227 5.421468 3.553540 3.824669 6.131621 14 H 3.404515 4.596977 2.421112 3.699639 4.955726 15 H 3.040234 4.356963 2.408994 3.113944 4.950416 16 H 4.594999 5.854545 3.632540 4.752449 6.219618 6 7 8 9 10 6 C 0.000000 7 H 4.052006 0.000000 8 C 1.433566 3.450671 0.000000 9 H 3.466669 2.456473 2.155268 0.000000 10 H 1.082844 5.133028 2.193550 4.343806 0.000000 11 H 2.171367 4.316897 1.089380 2.456776 2.499950 12 C 3.642572 5.818937 4.968569 6.574180 3.719910 13 H 4.535424 6.139772 5.782670 7.207602 4.710848 14 H 3.013785 5.511547 4.340307 6.026833 3.059110 15 H 3.364121 5.165244 4.569591 6.022578 3.637561 16 H 4.116637 6.752766 5.519050 7.297412 3.923612 11 12 13 14 15 11 H 0.000000 12 C 5.813926 0.000000 13 H 6.688474 1.092143 0.000000 14 H 5.137207 1.096343 1.780844 0.000000 15 H 5.475767 1.096883 1.781731 1.810287 0.000000 16 H 6.242699 1.092462 1.793492 1.779068 1.777794 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.010658 1.358855 0.002715 2 6 -1.440430 1.239672 -0.001205 3 5 0.518225 0.003283 0.004581 4 1 0.461003 2.333476 0.003311 5 6 -2.112608 -0.002955 -0.002728 6 6 -0.006132 -1.354660 0.003015 7 1 -2.030384 2.155485 -0.002682 8 6 -1.435377 -1.243499 -0.000560 9 1 -3.199291 -0.005048 -0.005651 10 1 0.472454 -2.326000 0.005005 11 1 -2.022060 -2.161404 -0.002486 12 6 3.374886 0.000703 -0.003211 13 1 3.947547 0.823812 -0.436025 14 1 2.759598 -0.455471 -0.787617 15 1 2.754275 0.389010 0.813621 16 1 4.047645 -0.758975 0.401460 ---------------------------------------------------------- Rotational constants (GHZ): 4.8232145 1.6273392 1.2265239 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.5967452837 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.892D-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) = -256.538041972 A.U. after 12 cycles Convg = 0.5335D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14863584 words. Actual scratch disk usage= 13532634 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3129032884D-01 E2= -0.6996053133D-01 alpha-beta T2 = 0.1877539596D+00 E2= -0.4473368516D+00 beta-beta T2 = 0.3129032884D-01 E2= -0.6996053133D-01 ANorm= 0.1118183624D+01 E2 = -0.5872579143D+00 EUMP2 = -0.25712529988582D+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= 5.15D-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 -0.000028872 -0.000005521 0.000353428 2 6 -0.000091355 0.000020128 0.000000464 3 5 0.000245980 -0.000044892 0.000011614 4 1 0.000066019 -0.000025372 -0.000106300 5 6 0.000202994 -0.000027600 -0.000322619 6 6 -0.000015041 0.000075007 -0.000161987 7 1 0.000009066 -0.000000621 -0.000076622 8 6 -0.000300832 0.000004034 0.000441075 9 1 -0.000004141 0.000001538 -0.000001584 10 1 -0.000011572 0.000029988 0.000018124 11 1 0.000034368 -0.000003604 -0.000140259 12 6 0.000133035 0.000208707 0.000138519 13 1 0.000035748 -0.000008503 0.000021077 14 1 -0.000206305 -0.000141474 -0.000056167 15 1 -0.000036103 -0.000074887 -0.000072545 16 1 -0.000032987 -0.000006930 -0.000046218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441075 RMS 0.000134499 Internal Forces: Max 0.000231045 RMS 0.000077916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 26 29 30 31 32 33 34 Trust test= 1.34D+00 RLast= 4.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00135 0.00298 0.00854 0.02047 Eigenvalues --- 0.02053 0.02067 0.02079 0.02083 0.02108 Eigenvalues --- 0.02136 0.02159 0.02932 0.03153 0.10079 Eigenvalues --- 0.10256 0.11280 0.14958 0.15980 0.16001 Eigenvalues --- 0.16016 0.16660 0.17455 0.18976 0.19542 Eigenvalues --- 0.21422 0.24515 0.35645 0.35789 0.36009 Eigenvalues --- 0.36303 0.36527 0.36610 0.37141 0.37345 Eigenvalues --- 0.37456 0.38043 0.39040 0.39970 0.42167 Eigenvalues --- 0.45353 0.559701000.000001000.000001000.00000 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=-7.71619797D-06. Quartic linear search produced a step of 0.52519. Iteration 1 RMS(Cart)= 0.01603060 RMS(Int)= 0.00028196 Iteration 2 RMS(Cart)= 0.00031801 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000276 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000274 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 2.71126 -0.00021 -0.00103 -0.00083 -0.00186 2.70940 R2 2.74973 0.00001 0.00008 0.00020 0.00028 2.75001 R3 2.04610 -0.00001 -0.00008 0.00001 -0.00007 2.04604 R4 2.66977 -0.00004 0.00034 -0.00004 0.00030 2.67007 R5 2.75081 -0.00015 -0.00046 -0.00046 -0.00093 2.74988 R6 2.05864 -0.00005 0.00003 -0.00016 -0.00013 2.05851 R7 2.67087 -0.00022 -0.00011 -0.00068 -0.00078 2.67009 R8 2.70905 0.00012 -0.00004 0.00044 0.00040 2.70945 R9 2.05354 0.00000 -0.00019 0.00001 -0.00019 2.05336 R10 2.04628 -0.00002 -0.00019 -0.00010 -0.00029 2.04599 R11 2.05863 -0.00005 0.00008 -0.00017 -0.00009 2.05854 R12 2.06385 -0.00004 -0.00019 -0.00006 -0.00024 2.06361 R13 4.57524 0.00000 0.01283 0.00985 0.02268 4.59792 R14 2.07179 0.00004 -0.00031 -0.00021 -0.00052 2.07127 R15 2.07281 -0.00009 0.00033 0.00001 0.00034 2.07315 R16 2.06445 0.00000 -0.00019 -0.00002 -0.00021 2.06424 A1 1.85962 0.00009 0.00005 0.00069 0.00075 1.86037 A2 2.10468 0.00008 -0.00058 0.00103 0.00045 2.10513 A3 2.31888 -0.00018 0.00053 -0.00173 -0.00120 2.31768 A4 2.14982 -0.00010 0.00012 -0.00069 -0.00058 2.14924 A5 2.40110 -0.00001 0.00039 -0.00020 0.00018 2.40128 A6 2.05991 -0.00001 0.00095 0.00004 0.00099 2.06090 A7 2.07346 0.00012 -0.00107 0.00066 -0.00041 2.07304 A8 2.14603 0.00009 -0.00055 0.00042 -0.00013 2.14590 A9 1.86168 -0.00007 -0.00066 -0.00037 -0.00103 1.86065 A10 2.14812 0.00000 0.00065 0.00016 0.00081 2.14893 A11 2.06858 -0.00005 0.00039 -0.00020 0.00019 2.06877 A12 2.06857 -0.00004 0.00016 -0.00022 -0.00007 2.06851 A13 2.31529 0.00005 0.00177 0.00030 0.00207 2.31736 A14 2.10621 0.00003 -0.00111 0.00007 -0.00104 2.10518 A15 2.07317 0.00014 -0.00129 0.00082 -0.00047 2.07271 A16 2.06189 -0.00014 0.00064 -0.00098 -0.00034 2.06155 A17 2.10899 -0.00022 -0.00658 -0.00536 -0.01194 2.09705 A18 1.72780 0.00023 0.00609 0.00548 0.01156 1.73937 A19 1.90109 -0.00007 0.00172 0.00002 0.00174 1.90283 A20 1.77890 -0.00008 -0.00601 -0.00467 -0.01068 1.76822 A21 1.90179 -0.00003 0.00022 -0.00050 -0.00028 1.90152 A22 1.94182 0.00006 -0.00125 0.00049 -0.00076 1.94106 A23 1.92621 -0.00004 0.00008 -0.00038 -0.00030 1.92591 A24 1.89789 0.00006 -0.00040 0.00058 0.00017 1.89806 A25 1.89521 0.00002 -0.00038 -0.00021 -0.00059 1.89462 D1 -0.00003 0.00000 0.00062 0.00019 0.00081 0.00078 D2 3.14112 0.00000 0.00061 -0.00023 0.00038 3.14150 D3 3.14115 0.00000 0.00026 0.00023 0.00048 3.14163 D4 -0.00089 0.00000 0.00025 -0.00019 0.00006 -0.00083 D5 0.00053 -0.00001 -0.00124 -0.00101 -0.00225 -0.00173 D6 -3.14054 -0.00001 -0.00123 -0.00052 -0.00175 -3.14229 D7 2.74734 0.00002 -0.00079 -0.00051 -0.00129 2.74604 D8 -0.39373 0.00003 -0.00078 -0.00002 -0.00080 -0.39453 D9 -0.00003 0.00000 -0.00026 -0.00001 -0.00027 -0.00030 D10 3.14198 0.00000 0.00011 -0.00005 0.00006 3.14204 D11 3.14151 0.00000 -0.00036 0.00000 -0.00036 3.14115 D12 0.00033 0.00000 0.00001 -0.00004 -0.00003 0.00030 D13 -0.00080 0.00002 0.00116 0.00134 0.00250 0.00170 D14 -2.80147 0.00005 0.00251 0.00235 0.00486 -2.79661 D15 3.14201 0.00001 -0.00009 0.00068 0.00060 3.14260 D16 0.34133 0.00004 0.00127 0.00170 0.00296 0.34429 D17 -0.00030 0.00001 0.00015 0.00043 0.00058 0.00027 D18 3.14134 0.00001 0.00025 0.00042 0.00067 3.14201 D19 3.14217 0.00000 -0.00002 -0.00011 -0.00013 3.14204 D20 0.00063 0.00000 0.00008 -0.00012 -0.00004 0.00059 D21 0.00058 -0.00001 -0.00044 -0.00088 -0.00132 -0.00074 D22 3.14114 0.00000 0.00063 -0.00031 0.00031 3.14145 D23 3.14130 0.00000 -0.00028 -0.00034 -0.00062 3.14068 D24 -0.00133 0.00001 0.00079 0.00022 0.00101 -0.00032 D25 1.22009 0.00006 0.00671 0.02451 0.03123 1.25132 D26 -2.18733 0.00007 0.00687 0.02454 0.03140 -2.15594 D27 -2.02404 -0.00001 0.00665 0.00178 0.00843 -2.01561 D28 0.07269 -0.00006 0.00727 0.00147 0.00875 0.08144 D29 -4.12397 0.00004 0.00578 0.00188 0.00766 -4.11631 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.070041 0.001800 NO RMS Displacement 0.016001 0.001200 NO Predicted change in Energy=-5.693059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.337992 0.220585 -0.068253 2 6 -1.301776 0.230091 1.365009 3 5 0.027033 -0.009977 -0.516891 4 1 -2.271063 0.368326 -0.597238 5 6 -0.115269 0.042880 2.109017 6 6 1.335191 -0.218055 0.085570 7 1 -2.236730 0.390439 1.900504 8 6 1.144385 -0.171266 1.505825 9 1 -0.173995 0.064677 3.193800 10 1 2.319538 -0.384695 -0.333370 11 1 2.015354 -0.308090 2.145624 12 6 0.185628 -0.073151 -3.369691 13 1 -0.680435 -0.338118 -3.979790 14 1 0.447422 -0.925156 -2.731789 15 1 -0.058890 0.811911 -2.769333 16 1 1.040620 0.164341 -4.006725 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433751 0.000000 3 B 1.455242 2.316228 0.000000 4 H 1.082716 2.192951 2.330411 0.000000 5 C 2.503425 1.412938 2.630292 3.475223 0.000000 6 C 2.713296 2.965028 1.455174 3.716872 2.503250 7 H 2.170850 1.089315 3.335980 2.498076 2.159831 8 C 2.965378 2.482866 2.316435 4.047137 1.412950 9 H 3.467015 2.154932 3.716882 4.343025 1.086590 10 H 3.716742 4.046772 2.330165 4.659429 3.475106 11 H 4.052861 3.449978 3.336357 5.133634 2.159647 12 C 3.647902 4.972093 2.857903 3.730513 5.488191 13 H 4.005577 5.410712 3.549628 3.804053 6.126838 14 H 3.405121 4.601960 2.433115 3.690470 4.968613 15 H 3.046572 4.356152 2.399245 3.131849 4.938915 16 H 4.601360 5.860602 3.638225 4.757463 6.225201 6 7 8 9 10 6 C 0.000000 7 H 4.052514 0.000000 8 C 1.433779 3.450105 0.000000 9 H 3.466796 2.456341 2.154775 0.000000 10 H 1.082690 5.133284 2.192983 4.342876 0.000000 11 H 2.171302 4.316045 1.089335 2.455784 2.498762 12 C 3.644355 5.818737 4.969859 6.574781 3.724228 13 H 4.539198 6.126232 5.783579 7.202716 4.722117 14 H 3.037373 5.513039 4.360216 6.039746 3.090198 15 H 3.339874 5.169914 4.548789 6.010870 3.608697 16 H 4.120664 6.759253 5.523731 7.302929 3.928180 11 12 13 14 15 11 H 0.000000 12 C 5.815651 0.000000 13 H 6.692450 1.092014 0.000000 14 H 5.160266 1.096070 1.781624 0.000000 15 H 5.451027 1.097066 1.781598 1.809742 0.000000 16 H 6.246975 1.092349 1.793104 1.778862 1.777472 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.010552 1.357755 0.001050 2 6 -1.439492 1.240418 -0.000648 3 5 0.517726 0.001786 0.001074 4 1 0.462734 2.331548 0.001199 5 6 -2.112563 -0.001907 -0.001033 6 6 -0.006872 -1.355538 0.001578 7 1 -2.029187 2.156315 -0.000972 8 6 -1.436182 -1.242446 -0.000134 9 1 -3.199152 -0.003499 -0.001932 10 1 0.469339 -2.327876 0.002354 11 1 -2.023757 -2.159727 -0.000933 12 6 3.375628 0.000931 -0.001658 13 1 3.942309 0.846636 -0.396816 14 1 2.771326 -0.431872 -0.807183 15 1 2.744102 0.350185 0.824629 16 1 4.053855 -0.765919 0.379358 ---------------------------------------------------------- Rotational constants (GHZ): 4.8242687 1.6270048 1.2263944 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.6111578320 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.888D-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) = -256.538117871 A.U. after 11 cycles Convg = 0.8222D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14863584 words. Actual scratch disk usage= 13532626 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3128121028D-01 E2= -0.6995300809D-01 alpha-beta T2 = 0.1876974352D+00 E2= -0.4472840447D+00 beta-beta T2 = 0.3128121028D-01 E2= -0.6995300809D-01 ANorm= 0.1118150194D+01 E2 = -0.5871900609D+00 EUMP2 = -0.25712530793162D+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= 4.51D-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 -0.000096440 -0.000042418 -0.000181264 2 6 0.000017546 0.000006170 0.000508916 3 5 0.000133068 0.000080699 -0.000173559 4 1 0.000020628 -0.000008416 -0.000109608 5 6 0.000032586 -0.000008454 -0.000308163 6 6 0.000069186 -0.000055464 0.000039869 7 1 -0.000061419 0.000013095 -0.000100468 8 6 -0.000084555 0.000006140 0.000484953 9 1 -0.000025170 -0.000002279 0.000061948 10 1 0.000016842 0.000054294 -0.000120742 11 1 0.000086992 -0.000016614 -0.000142439 12 6 0.000136496 0.000399679 0.000255597 13 1 -0.000027680 -0.000104918 0.000027739 14 1 -0.000226658 -0.000281717 -0.000020169 15 1 -0.000049150 -0.000058156 -0.000138403 16 1 0.000057727 0.000018360 -0.000084205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508916 RMS 0.000158484 Internal Forces: Max 0.000291006 RMS 0.000088658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 26 29 30 31 32 33 34 35 Trust test= 1.41D+00 RLast= 5.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00116 0.00204 0.00933 0.01821 Eigenvalues --- 0.02050 0.02066 0.02079 0.02083 0.02106 Eigenvalues --- 0.02136 0.02156 0.02258 0.03082 0.09994 Eigenvalues --- 0.10332 0.11086 0.14835 0.15999 0.16010 Eigenvalues --- 0.16064 0.16585 0.17702 0.19041 0.20153 Eigenvalues --- 0.21901 0.24940 0.35698 0.35852 0.36072 Eigenvalues --- 0.36310 0.36535 0.36670 0.37064 0.37217 Eigenvalues --- 0.37466 0.38128 0.39332 0.40545 0.43713 Eigenvalues --- 0.46321 0.641831000.000001000.000001000.00000 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=-5.69261525D-06. Quartic linear search produced a step of 0.83141. Iteration 1 RMS(Cart)= 0.01759804 RMS(Int)= 0.00033884 Iteration 2 RMS(Cart)= 0.00041640 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000440 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000437 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 2.70940 0.00029 -0.00155 0.00013 -0.00142 2.70798 R2 2.75001 0.00002 0.00023 0.00015 0.00039 2.75039 R3 2.04604 0.00003 -0.00006 0.00007 0.00001 2.04605 R4 2.67007 0.00002 0.00025 0.00011 0.00036 2.67043 R5 2.74988 0.00006 -0.00077 0.00009 -0.00068 2.74920 R6 2.05851 0.00001 -0.00011 0.00001 -0.00010 2.05841 R7 2.67009 0.00002 -0.00065 -0.00004 -0.00069 2.66940 R8 2.70945 0.00022 0.00033 0.00030 0.00063 2.71008 R9 2.05336 0.00006 -0.00015 0.00007 -0.00008 2.05328 R10 2.04599 0.00005 -0.00024 0.00006 -0.00018 2.04581 R11 2.05854 -0.00001 -0.00007 0.00000 -0.00007 2.05848 R12 2.06361 0.00003 -0.00020 0.00012 -0.00008 2.06353 R13 4.59792 -0.00005 0.01886 -0.00655 0.01231 4.61023 R14 2.07127 0.00013 -0.00043 0.00029 -0.00014 2.07113 R15 2.07315 -0.00011 0.00029 -0.00017 0.00012 2.07327 R16 2.06424 0.00010 -0.00018 0.00005 -0.00013 2.06411 A1 1.86037 0.00001 0.00062 0.00029 0.00091 1.86128 A2 2.10513 0.00010 0.00037 0.00027 0.00064 2.10578 A3 2.31768 -0.00012 -0.00099 -0.00056 -0.00156 2.31613 A4 2.14924 -0.00007 -0.00048 -0.00016 -0.00064 2.14860 A5 2.40128 0.00000 0.00015 -0.00034 -0.00019 2.40109 A6 2.06090 -0.00009 0.00082 -0.00005 0.00078 2.06168 A7 2.07304 0.00016 -0.00034 0.00021 -0.00013 2.07291 A8 2.14590 0.00010 -0.00011 0.00009 -0.00001 2.14589 A9 1.86065 0.00003 -0.00086 0.00017 -0.00069 1.85995 A10 2.14893 -0.00007 0.00067 -0.00006 0.00062 2.14955 A11 2.06877 -0.00007 0.00016 -0.00012 0.00004 2.06881 A12 2.06851 -0.00003 -0.00006 0.00003 -0.00003 2.06848 A13 2.31736 -0.00013 0.00172 -0.00026 0.00146 2.31882 A14 2.10518 0.00009 -0.00086 0.00009 -0.00077 2.10441 A15 2.07271 0.00021 -0.00039 0.00039 0.00000 2.07270 A16 2.06155 -0.00014 -0.00029 -0.00033 -0.00062 2.06093 A17 2.09705 -0.00019 -0.00993 -0.00604 -0.01596 2.08109 A18 1.73937 0.00018 0.00961 0.00640 0.01602 1.75538 A19 1.90283 -0.00023 0.00145 -0.00095 0.00050 1.90333 A20 1.76822 -0.00005 -0.00888 0.00035 -0.00853 1.75969 A21 1.90152 -0.00002 -0.00023 -0.00015 -0.00038 1.90113 A22 1.94106 0.00019 -0.00063 0.00062 -0.00001 1.94105 A23 1.92591 0.00001 -0.00025 0.00004 -0.00021 1.92569 A24 1.89806 0.00005 0.00014 0.00008 0.00022 1.89829 A25 1.89462 0.00001 -0.00049 0.00037 -0.00012 1.89449 D1 0.00078 0.00000 0.00067 0.00039 0.00107 0.00185 D2 3.14150 0.00000 0.00032 -0.00016 0.00016 3.14166 D3 3.14163 0.00000 0.00040 0.00020 0.00061 3.14224 D4 -0.00083 0.00000 0.00005 -0.00035 -0.00030 -0.00114 D5 -0.00173 0.00001 -0.00187 -0.00052 -0.00239 -0.00412 D6 -3.14229 0.00001 -0.00146 0.00013 -0.00133 -3.14362 D7 2.74604 -0.00001 -0.00108 0.00059 -0.00049 2.74555 D8 -0.39453 -0.00001 -0.00066 0.00124 0.00058 -0.39395 D9 -0.00030 0.00000 -0.00022 -0.00018 -0.00040 -0.00070 D10 3.14204 0.00000 0.00005 0.00001 0.00006 3.14210 D11 3.14115 0.00000 -0.00030 -0.00015 -0.00045 3.14070 D12 0.00030 0.00000 -0.00003 0.00004 0.00001 0.00031 D13 0.00170 -0.00001 0.00208 0.00030 0.00238 0.00408 D14 -2.79661 0.00006 0.00404 0.00099 0.00502 -2.79159 D15 3.14260 0.00001 0.00050 0.00035 0.00085 3.14345 D16 0.34429 0.00007 0.00246 0.00105 0.00350 0.34778 D17 0.00027 0.00000 0.00048 -0.00009 0.00039 0.00066 D18 3.14201 0.00000 0.00055 -0.00011 0.00044 3.14245 D19 3.14204 0.00000 -0.00011 0.00000 -0.00012 3.14193 D20 0.00059 0.00000 -0.00004 -0.00003 -0.00006 0.00053 D21 -0.00074 0.00000 -0.00110 0.00005 -0.00105 -0.00178 D22 3.14145 -0.00001 0.00025 0.00001 0.00026 3.14170 D23 3.14068 0.00000 -0.00051 -0.00003 -0.00055 3.14014 D24 -0.00032 -0.00001 0.00084 -0.00008 0.00076 0.00044 D25 1.25132 0.00005 0.02597 0.01531 0.04130 1.29261 D26 -2.15594 0.00004 0.02610 0.01563 0.04171 -2.11423 D27 -2.01561 -0.00003 0.00701 -0.00921 -0.00220 -2.01781 D28 0.08144 -0.00009 0.00727 -0.00963 -0.00236 0.07908 D29 -4.11631 0.00006 0.00637 -0.00874 -0.00237 -4.11868 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.079989 0.001800 NO RMS Displacement 0.017564 0.001200 NO Predicted change in Energy=-4.978976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.337964 0.211338 -0.068922 2 6 -1.302688 0.225592 1.363571 3 5 0.027963 -0.015633 -0.517310 4 1 -2.271047 0.353040 -0.599546 5 6 -0.115130 0.046281 2.108213 6 6 1.336980 -0.214668 0.085464 7 1 -2.238193 0.383588 1.898698 8 6 1.145104 -0.164180 1.505786 9 1 -0.173820 0.071577 3.192878 10 1 2.322481 -0.378603 -0.331577 11 1 2.016725 -0.294753 2.145941 12 6 0.184613 -0.071765 -3.368531 13 1 -0.690976 -0.295394 -3.981504 14 1 0.413793 -0.940925 -2.741441 15 1 -0.026005 0.814478 -2.757054 16 1 1.047828 0.141088 -4.003063 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432999 0.000000 3 B 1.455446 2.316579 0.000000 4 H 1.082721 2.192667 2.329834 0.000000 5 C 2.502496 1.413130 2.630149 3.474771 0.000000 6 C 2.713050 2.965677 1.454812 3.716099 2.503644 7 H 2.170625 1.089263 3.336456 2.498647 2.159877 8 C 2.964177 2.482707 2.315812 4.045988 1.412587 9 H 3.466138 2.155094 3.716695 4.342817 1.086547 10 H 3.716971 4.047274 2.330463 4.659142 3.474917 11 H 4.051628 3.449836 3.335565 5.132477 2.159291 12 C 3.644969 4.969233 2.856072 3.725319 5.486210 13 H 3.997958 5.405132 3.549053 3.788764 6.126418 14 H 3.396869 4.599804 2.439629 3.670208 4.977296 15 H 3.051404 4.353879 2.389236 3.147694 4.926347 16 H 4.601565 5.859422 3.635265 4.758548 6.221668 6 7 8 9 10 6 C 0.000000 7 H 4.053097 0.000000 8 C 1.434113 3.449801 0.000000 9 H 3.467056 2.456398 2.154396 0.000000 10 H 1.082594 5.133694 2.192737 4.342345 0.000000 11 H 2.171182 4.315740 1.089299 2.455354 2.497721 12 C 3.643961 5.815586 4.968907 6.572755 3.726622 13 H 4.545256 6.118143 5.787811 7.202353 4.733900 14 H 3.061228 5.506202 4.379165 6.048685 3.125179 15 H 3.316139 5.172569 4.527811 5.997954 3.580750 16 H 4.114149 6.759255 5.518157 7.299234 3.921049 11 12 13 14 15 11 H 0.000000 12 C 5.815131 0.000000 13 H 6.699047 1.091972 0.000000 14 H 5.183959 1.095995 1.781847 0.000000 15 H 5.426095 1.097128 1.781370 1.809725 0.000000 16 H 6.240109 1.092281 1.792881 1.778888 1.777388 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.009408 1.356470 -0.001548 2 6 -1.437779 1.241415 0.000173 3 5 0.518068 -0.000028 -0.003996 4 1 0.466020 2.329224 -0.002575 5 6 -2.112074 -0.000463 0.001637 6 6 -0.007514 -1.356580 -0.001021 7 1 -2.026731 2.157727 0.001509 8 6 -1.436984 -1.241291 0.000701 9 1 -3.198619 -0.001107 0.003752 10 1 0.466429 -2.329917 -0.001792 11 1 -2.025367 -2.158012 0.001624 12 6 3.374135 0.000951 0.001049 13 1 3.942765 0.864338 -0.350558 14 1 2.779365 -0.397747 -0.828705 15 1 2.733147 0.312689 0.835101 16 1 4.050394 -0.780068 0.355675 ---------------------------------------------------------- Rotational constants (GHZ): 4.8249879 1.6281509 1.2270967 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.6456538543 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.886D-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) = -256.538139001 A.U. after 12 cycles Convg = 0.3062D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14863584 words. Actual scratch disk usage= 13532619 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3127881532D-01 E2= -0.6995429516D-01 alpha-beta T2 = 0.1876724089D+00 E2= -0.4472677540D+00 beta-beta T2 = 0.3127881532D-01 E2= -0.6995429516D-01 ANorm= 0.1118136861D+01 E2 = -0.5871763444D+00 EUMP2 = -0.25712531534560D+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= 4.03D-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 -0.000129896 -0.000117557 -0.000600298 2 6 0.000141634 0.000004317 0.000827047 3 5 0.000020178 0.000207107 -0.000249323 4 1 -0.000018093 0.000019257 -0.000073804 5 6 -0.000146424 0.000012670 -0.000260957 6 6 0.000113984 -0.000149250 0.000257235 7 1 -0.000102511 0.000019090 -0.000105350 8 6 0.000119450 -0.000013183 0.000361546 9 1 -0.000032974 -0.000005330 0.000093618 10 1 0.000032448 0.000074952 -0.000210646 11 1 0.000101764 -0.000020905 -0.000111367 12 6 0.000144678 0.000407515 0.000279681 13 1 -0.000073905 -0.000137560 0.000033828 14 1 -0.000228245 -0.000309277 0.000011191 15 1 -0.000054823 -0.000020357 -0.000163027 16 1 0.000112736 0.000028509 -0.000089373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827047 RMS 0.000211111 Internal Forces: Max 0.000616892 RMS 0.000122706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 29 30 31 32 33 34 35 36 Trust test= 1.49D+00 RLast= 6.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00075 0.00157 0.01026 0.01593 Eigenvalues --- 0.02050 0.02069 0.02079 0.02087 0.02115 Eigenvalues --- 0.02137 0.02156 0.02188 0.03191 0.09886 Eigenvalues --- 0.10333 0.11091 0.14959 0.16000 0.16011 Eigenvalues --- 0.16143 0.16533 0.17861 0.19159 0.19840 Eigenvalues --- 0.22493 0.25269 0.35671 0.35866 0.36077 Eigenvalues --- 0.36281 0.36538 0.36650 0.36964 0.37216 Eigenvalues --- 0.37457 0.38109 0.39383 0.40975 0.44328 Eigenvalues --- 0.48702 0.687171000.000001000.000001000.00000 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=-7.83714275D-06. Quartic linear search produced a step of 1.24065. Iteration 1 RMS(Cart)= 0.03103054 RMS(Int)= 0.00104912 Iteration 2 RMS(Cart)= 0.00132380 RMS(Int)= 0.00004389 Iteration 3 RMS(Cart)= 0.00009501 RMS(Int)= 0.00001428 Iteration 4 RMS(Cart)= 0.00000690 RMS(Int)= 0.00001333 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 2.70798 0.00062 -0.00176 0.00043 -0.00133 2.70664 R2 2.75039 0.00000 0.00048 0.00007 0.00055 2.75095 R3 2.04605 0.00005 0.00001 0.00005 0.00006 2.04611 R4 2.67043 0.00001 0.00045 0.00017 0.00063 2.67106 R5 2.74920 0.00021 -0.00085 0.00025 -0.00060 2.74859 R6 2.05841 0.00004 -0.00012 0.00008 -0.00004 2.05837 R7 2.66940 0.00021 -0.00085 0.00027 -0.00057 2.66883 R8 2.71008 0.00019 0.00078 0.00013 0.00092 2.71100 R9 2.05328 0.00010 -0.00010 0.00006 -0.00004 2.05323 R10 2.04581 0.00010 -0.00023 0.00008 -0.00015 2.04566 R11 2.05848 0.00002 -0.00008 0.00008 -0.00001 2.05847 R12 2.06353 0.00007 -0.00010 0.00011 0.00001 2.06354 R13 4.61023 -0.00007 0.01527 -0.01547 -0.00020 4.61003 R14 2.07113 0.00016 -0.00018 0.00035 0.00017 2.07130 R15 2.07327 -0.00010 0.00014 -0.00017 -0.00002 2.07325 R16 2.06411 0.00015 -0.00016 0.00009 -0.00007 2.06404 A1 1.86128 -0.00007 0.00113 0.00002 0.00114 1.86242 A2 2.10578 0.00009 0.00080 -0.00010 0.00070 2.10648 A3 2.31613 -0.00002 -0.00193 0.00008 -0.00185 2.31428 A4 2.14860 -0.00003 -0.00080 0.00008 -0.00071 2.14788 A5 2.40109 0.00002 -0.00023 -0.00018 -0.00040 2.40069 A6 2.06168 -0.00013 0.00096 -0.00003 0.00093 2.06261 A7 2.07291 0.00016 -0.00017 -0.00005 -0.00022 2.07269 A8 2.14589 0.00009 -0.00002 -0.00008 -0.00010 2.14580 A9 1.85995 0.00011 -0.00086 0.00024 -0.00062 1.85933 A10 2.14955 -0.00012 0.00077 -0.00008 0.00068 2.15023 A11 2.06881 -0.00007 0.00005 -0.00003 0.00002 2.06884 A12 2.06848 -0.00002 -0.00003 0.00011 0.00007 2.06855 A13 2.31882 -0.00024 0.00181 -0.00028 0.00153 2.32035 A14 2.10441 0.00014 -0.00095 0.00004 -0.00091 2.10350 A15 2.07270 0.00021 0.00000 0.00003 0.00003 2.07273 A16 2.06093 -0.00010 -0.00076 0.00005 -0.00071 2.06022 A17 2.08109 -0.00016 -0.01981 -0.00936 -0.02917 2.05192 A18 1.75538 0.00012 0.01987 0.00948 0.02936 1.78474 A19 1.90333 -0.00029 0.00062 -0.00109 -0.00047 1.90286 A20 1.75969 0.00003 -0.01058 0.00829 -0.00229 1.75740 A21 1.90113 -0.00003 -0.00048 0.00008 -0.00040 1.90073 A22 1.94105 0.00025 -0.00001 0.00036 0.00035 1.94140 A23 1.92569 0.00005 -0.00027 0.00033 0.00006 1.92576 A24 1.89829 0.00003 0.00028 -0.00007 0.00021 1.89849 A25 1.89449 -0.00001 -0.00015 0.00041 0.00026 1.89475 D1 0.00185 -0.00001 0.00132 -0.00024 0.00109 0.00294 D2 3.14166 -0.00001 0.00019 -0.00021 -0.00002 3.14163 D3 3.14224 -0.00001 0.00075 -0.00004 0.00072 3.14296 D4 -0.00114 0.00000 -0.00038 -0.00001 -0.00039 -0.00153 D5 -0.00412 0.00002 -0.00297 0.00015 -0.00284 -0.00695 D6 -3.14362 0.00002 -0.00165 0.00012 -0.00154 -3.14516 D7 2.74555 -0.00004 -0.00061 0.00139 0.00078 2.74633 D8 -0.39395 -0.00005 0.00072 0.00136 0.00207 -0.39188 D9 -0.00070 0.00001 -0.00050 0.00014 -0.00035 -0.00105 D10 3.14210 0.00000 0.00008 -0.00006 0.00002 3.14212 D11 3.14070 0.00001 -0.00056 0.00018 -0.00038 3.14032 D12 0.00031 0.00000 0.00001 -0.00002 -0.00001 0.00030 D13 0.00408 -0.00002 0.00295 0.00006 0.00303 0.00711 D14 -2.79159 0.00008 0.00623 0.00151 0.00772 -2.78387 D15 3.14345 0.00000 0.00106 0.00019 0.00125 3.14471 D16 0.34778 0.00010 0.00434 0.00163 0.00594 0.35372 D17 0.00066 0.00000 0.00048 0.00012 0.00060 0.00126 D18 3.14245 -0.00001 0.00054 0.00009 0.00063 3.14308 D19 3.14193 0.00000 -0.00014 -0.00006 -0.00021 3.14171 D20 0.00053 0.00000 -0.00008 -0.00010 -0.00018 0.00034 D21 -0.00178 0.00001 -0.00130 -0.00020 -0.00150 -0.00328 D22 3.14170 -0.00001 0.00032 -0.00030 0.00000 3.14171 D23 3.14014 0.00001 -0.00068 -0.00001 -0.00069 3.13945 D24 0.00044 -0.00001 0.00094 -0.00012 0.00081 0.00125 D25 1.29261 0.00006 0.05123 0.02669 0.07799 1.37061 D26 -2.11423 0.00001 0.05175 0.02697 0.07865 -2.03558 D27 -2.01781 -0.00003 -0.00273 -0.00651 -0.00924 -2.02705 D28 0.07908 -0.00009 -0.00292 -0.00690 -0.00983 0.06925 D29 -4.11868 0.00006 -0.00294 -0.00622 -0.00916 -4.12784 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.134486 0.001800 NO RMS Displacement 0.030962 0.001200 NO Predicted change in Energy=-7.456447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.339919 0.194993 -0.068408 2 6 -1.304361 0.216746 1.363278 3 5 0.027250 -0.024359 -0.517748 4 1 -2.273968 0.326168 -0.600107 5 6 -0.114331 0.050939 2.107733 6 6 1.338413 -0.208163 0.084430 7 1 -2.240425 0.369936 1.898785 8 6 1.146614 -0.152382 1.505055 9 1 -0.172066 0.081451 3.192292 10 1 2.325323 -0.366358 -0.331291 11 1 2.020041 -0.272339 2.144820 12 6 0.183859 -0.068421 -3.367024 13 1 -0.699899 -0.223658 -3.989349 14 1 0.346247 -0.958674 -2.748573 15 1 0.029744 0.823442 -2.746950 16 1 1.065192 0.090852 -3.992227 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432293 0.000000 3 B 1.455738 2.317236 0.000000 4 H 1.082755 2.192485 2.329217 0.000000 5 C 2.501681 1.413463 2.630374 3.474504 0.000000 6 C 2.712813 2.966522 1.454493 3.715292 2.504267 7 H 2.170568 1.089243 3.337282 2.499500 2.160021 8 C 2.962988 2.482667 2.315404 4.044885 1.412283 9 H 3.465391 2.155385 3.716897 4.342829 1.086523 10 H 3.717287 4.047985 2.330852 4.658898 3.474894 11 H 4.050445 3.449878 3.334963 5.131407 2.159034 12 C 3.643097 4.967079 2.853916 3.721887 5.484171 13 H 3.994831 5.404623 3.552531 3.777163 6.131289 14 H 3.370072 4.584042 2.439525 3.623845 4.981482 15 H 3.073356 4.363702 2.384977 3.187994 4.917873 16 H 4.603451 5.857650 3.628030 4.765694 6.213082 6 7 8 9 10 6 C 0.000000 7 H 4.053907 0.000000 8 C 1.434598 3.449619 0.000000 9 H 3.467597 2.456519 2.154151 0.000000 10 H 1.082516 5.134337 2.192557 4.342019 0.000000 11 H 2.171162 4.315624 1.089295 2.455137 2.496631 12 C 3.642122 5.813609 4.967000 6.570675 3.726970 13 H 4.555286 6.115202 5.796823 7.207473 4.749075 14 H 3.094118 5.482154 4.402731 6.053461 3.179753 15 H 3.285352 5.190587 4.503241 5.988813 3.538463 16 H 4.096730 6.760844 5.503262 7.290282 3.898644 11 12 13 14 15 11 H 0.000000 12 C 5.813224 0.000000 13 H 6.710326 1.091978 0.000000 14 H 5.217081 1.096085 1.781627 0.000000 15 H 5.393648 1.097115 1.781109 1.810004 0.000000 16 H 6.221495 1.092243 1.792894 1.779062 1.777513 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.009452 1.355805 -0.006060 2 6 -1.437186 1.241885 0.001692 3 5 0.518633 -0.000758 -0.012134 4 1 0.467402 2.327894 -0.009206 5 6 -2.111678 -0.000258 0.006109 6 6 -0.006814 -1.357007 -0.005468 7 1 -2.026278 2.158075 0.005786 8 6 -1.436677 -1.240782 0.002015 9 1 -3.198178 -0.000880 0.013172 10 1 0.465589 -2.331003 -0.008490 11 1 -2.024969 -2.157549 0.005730 12 6 3.372492 0.001381 0.005737 13 1 3.948792 0.886398 -0.271823 14 1 2.783348 -0.326850 -0.858309 15 1 2.725676 0.250700 0.856108 16 1 4.041339 -0.809141 0.303550 ---------------------------------------------------------- Rotational constants (GHZ): 4.8252866 1.6293163 1.2278110 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.6693523356 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.885D-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) = -256.538128428 A.U. after 12 cycles Convg = 0.4487D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14867301 words. Actual scratch disk usage= 13536264 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3128038459D-01 E2= -0.6995977503D-01 alpha-beta T2 = 0.1876717753D+00 E2= -0.4472776233D+00 beta-beta T2 = 0.3128038459D-01 E2= -0.6995977503D-01 ANorm= 0.1118137981D+01 E2 = -0.5871971733D+00 EUMP2 = -0.25712532560098D+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= 5.62D-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 -0.000153513 -0.000207494 -0.001030031 2 6 0.000346943 -0.000019754 0.001148091 3 5 -0.000091919 0.000364620 -0.000246933 4 1 -0.000047071 0.000056980 -0.000019313 5 6 -0.000351855 0.000029057 -0.000309256 6 6 0.000129395 -0.000252889 0.000555037 7 1 -0.000130370 0.000021770 -0.000136212 8 6 0.000304756 -0.000010702 0.000188305 9 1 -0.000033068 -0.000008662 0.000110337 10 1 0.000029933 0.000093801 -0.000302582 11 1 0.000096508 -0.000021940 -0.000089670 12 6 0.000123922 0.000362957 0.000309142 13 1 -0.000102843 -0.000123377 0.000016142 14 1 -0.000193789 -0.000280044 0.000046008 15 1 -0.000065201 -0.000003608 -0.000156656 16 1 0.000138170 -0.000000717 -0.000082408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148091 RMS 0.000293049 Internal Forces: Max 0.000859912 RMS 0.000157732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 30 31 32 33 34 35 36 37 Trust test= 1.38D+00 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00076 0.00145 0.01104 0.01447 Eigenvalues --- 0.02051 0.02067 0.02079 0.02087 0.02112 Eigenvalues --- 0.02136 0.02153 0.02183 0.03212 0.09791 Eigenvalues --- 0.10326 0.11251 0.15094 0.16000 0.16010 Eigenvalues --- 0.16254 0.16498 0.17796 0.19022 0.19692 Eigenvalues --- 0.22924 0.25534 0.35635 0.35863 0.36037 Eigenvalues --- 0.36262 0.36541 0.36630 0.36914 0.37218 Eigenvalues --- 0.37452 0.38092 0.39402 0.41272 0.44480 Eigenvalues --- 0.51653 0.661341000.000001000.000001000.00000 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=-1.18602571D-05. Quartic linear search produced a step of 1.37745. Iteration 1 RMS(Cart)= 0.05365338 RMS(Int)= 0.00319222 Iteration 2 RMS(Cart)= 0.00413743 RMS(Int)= 0.00025130 Iteration 3 RMS(Cart)= 0.00053260 RMS(Int)= 0.00006552 Iteration 4 RMS(Cart)= 0.00006958 RMS(Int)= 0.00004326 Iteration 5 RMS(Cart)= 0.00000893 RMS(Int)= 0.00004301 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 2.70664 0.00086 -0.00184 0.00045 -0.00139 2.70525 R2 2.75095 -0.00009 0.00076 -0.00009 0.00066 2.75160 R3 2.04611 0.00006 0.00009 0.00002 0.00011 2.04622 R4 2.67106 -0.00009 0.00087 -0.00023 0.00064 2.67170 R5 2.74859 0.00032 -0.00083 0.00028 -0.00056 2.74803 R6 2.05837 0.00005 -0.00005 -0.00001 -0.00007 2.05830 R7 2.66883 0.00032 -0.00079 0.00006 -0.00072 2.66811 R8 2.71100 0.00005 0.00126 -0.00021 0.00106 2.71205 R9 2.05323 0.00011 -0.00006 0.00007 0.00001 2.05324 R10 2.04566 0.00013 -0.00020 0.00009 -0.00011 2.04555 R11 2.05847 0.00003 -0.00001 -0.00003 -0.00004 2.05843 R12 2.06354 0.00009 0.00002 0.00007 0.00009 2.06363 R13 4.61003 -0.00012 -0.00027 -0.01760 -0.01787 4.59216 R14 2.07130 0.00013 0.00023 0.00029 0.00053 2.07183 R15 2.07325 -0.00008 -0.00003 -0.00012 -0.00015 2.07310 R16 2.06404 0.00016 -0.00010 0.00003 -0.00006 2.06398 A1 1.86242 -0.00020 0.00157 -0.00003 0.00153 1.86395 A2 2.10648 0.00009 0.00097 -0.00001 0.00097 2.10745 A3 2.31428 0.00011 -0.00255 0.00004 -0.00250 2.31177 A4 2.14788 0.00002 -0.00098 0.00007 -0.00092 2.14696 A5 2.40069 0.00008 -0.00056 -0.00037 -0.00089 2.39980 A6 2.06261 -0.00020 0.00129 -0.00040 0.00088 2.06349 A7 2.07269 0.00018 -0.00030 0.00034 0.00004 2.07273 A8 2.14580 0.00011 -0.00013 0.00018 0.00006 2.14585 A9 1.85933 0.00016 -0.00086 0.00051 -0.00037 1.85896 A10 2.15023 -0.00017 0.00094 -0.00036 0.00057 2.15080 A11 2.06884 -0.00008 0.00003 -0.00014 -0.00011 2.06872 A12 2.06855 -0.00003 0.00010 -0.00004 0.00006 2.06861 A13 2.32035 -0.00036 0.00211 -0.00096 0.00115 2.32151 A14 2.10350 0.00020 -0.00125 0.00045 -0.00079 2.10270 A15 2.07273 0.00022 0.00004 0.00038 0.00042 2.07316 A16 2.06022 -0.00005 -0.00098 -0.00002 -0.00100 2.05922 A17 2.05192 -0.00017 -0.04018 -0.01229 -0.05245 1.99947 A18 1.78474 0.00006 0.04044 0.01120 0.05162 1.83637 A19 1.90286 -0.00026 -0.00065 -0.00090 -0.00155 1.90132 A20 1.75740 0.00003 -0.00316 -0.00086 -0.00401 1.75339 A21 1.90073 -0.00004 -0.00055 -0.00044 -0.00099 1.89974 A22 1.94140 0.00026 0.00048 0.00082 0.00129 1.94269 A23 1.92576 0.00006 0.00009 0.00017 0.00026 1.92602 A24 1.89849 -0.00002 0.00029 -0.00015 0.00013 1.89863 A25 1.89475 0.00000 0.00036 0.00052 0.00088 1.89563 D1 0.00294 -0.00002 0.00150 -0.00009 0.00143 0.00437 D2 3.14163 0.00000 -0.00003 0.00011 0.00010 3.14174 D3 3.14296 -0.00001 0.00099 -0.00013 0.00087 3.14383 D4 -0.00153 0.00001 -0.00054 0.00007 -0.00046 -0.00199 D5 -0.00695 0.00004 -0.00391 0.00064 -0.00331 -0.01026 D6 -3.14516 0.00003 -0.00212 0.00041 -0.00177 -3.14693 D7 2.74633 -0.00008 0.00107 -0.00370 -0.00253 2.74380 D8 -0.39188 -0.00010 0.00285 -0.00393 -0.00099 -0.39286 D9 -0.00105 0.00001 -0.00049 0.00001 -0.00048 -0.00153 D10 3.14212 0.00000 0.00002 0.00006 0.00009 3.14221 D11 3.14032 0.00001 -0.00053 0.00003 -0.00051 3.13981 D12 0.00030 0.00000 -0.00002 0.00007 0.00006 0.00036 D13 0.00711 -0.00005 0.00417 -0.00090 0.00329 0.01040 D14 -2.78387 0.00010 0.01063 0.00621 0.01687 -2.76700 D15 3.14471 -0.00001 0.00173 -0.00015 0.00158 3.14629 D16 0.35372 0.00014 0.00819 0.00696 0.01516 0.36889 D17 0.00126 -0.00001 0.00083 -0.00035 0.00047 0.00173 D18 3.14308 -0.00002 0.00087 -0.00036 0.00050 3.14358 D19 3.14171 0.00000 -0.00029 0.00001 -0.00029 3.14142 D20 0.00034 0.00000 -0.00025 0.00000 -0.00025 0.00009 D21 -0.00328 0.00003 -0.00207 0.00065 -0.00142 -0.00471 D22 3.14171 -0.00001 0.00000 0.00001 0.00002 3.14173 D23 3.13945 0.00001 -0.00095 0.00029 -0.00067 3.13877 D24 0.00125 -0.00002 0.00112 -0.00035 0.00078 0.00203 D25 1.37061 0.00004 0.10743 0.03300 0.14065 1.51126 D26 -2.03558 -0.00002 0.10834 0.02936 0.13747 -1.89811 D27 -2.02705 -0.00004 -0.01273 -0.01082 -0.02355 -2.05060 D28 0.06925 -0.00009 -0.01354 -0.01144 -0.02498 0.04427 D29 -4.12784 0.00006 -0.01262 -0.01040 -0.02302 -4.15086 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.233724 0.001800 NO RMS Displacement 0.053587 0.001200 NO Predicted change in Energy=-1.234900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.343593 0.171783 -0.069207 2 6 -1.306577 0.200565 1.361583 3 5 0.025441 -0.031532 -0.521530 4 1 -2.279661 0.286838 -0.601206 5 6 -0.112348 0.055461 2.104279 6 6 1.340216 -0.192026 0.078716 7 1 -2.243537 0.342942 1.898435 8 6 1.149747 -0.132560 1.499934 9 1 -0.168229 0.090430 3.188806 10 1 2.328911 -0.338100 -0.337052 11 1 2.026478 -0.236609 2.137925 12 6 0.183406 -0.065045 -3.358555 13 1 -0.698835 -0.104564 -4.000905 14 1 0.222604 -0.977092 -2.751390 15 1 0.123192 0.831003 -2.728507 16 1 1.091109 -0.005737 -3.963103 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431558 0.000000 3 B 1.456087 2.318245 0.000000 4 H 1.082812 2.192458 2.328348 0.000000 5 C 2.500707 1.413802 2.630860 3.474252 0.000000 6 C 2.712392 2.967388 1.454196 3.714177 2.504814 7 H 2.170440 1.089208 3.338371 2.500531 2.160320 8 C 2.961684 2.482668 2.315295 4.043701 1.411902 9 H 3.464499 2.155623 3.717389 4.342915 1.086529 10 H 3.717393 4.048741 2.331092 4.658247 3.474872 11 H 4.049147 3.450085 3.334502 5.130269 2.158938 12 C 3.634229 4.956844 2.841617 3.713959 5.472161 13 H 3.993786 5.405436 3.554710 3.769637 6.135377 14 H 3.311645 4.543327 2.430069 3.533007 4.975528 15 H 3.107717 4.378416 2.371554 3.255031 4.900282 16 H 4.595836 5.843264 3.602879 4.769700 6.185885 6 7 8 9 10 6 C 0.000000 7 H 4.054732 0.000000 8 C 1.435157 3.449533 0.000000 9 H 3.468118 2.456771 2.153850 0.000000 10 H 1.082460 5.135027 2.192532 4.341776 0.000000 11 H 2.171009 4.315815 1.089273 2.455207 2.495451 12 C 3.628935 5.804520 4.954119 6.558640 3.715809 13 H 4.561654 6.114620 5.803213 7.211901 4.758740 14 H 3.142434 5.426344 4.432448 6.047999 3.267089 15 H 3.226180 5.219981 4.456679 5.970592 3.457030 16 H 4.053771 6.752708 5.464824 7.262574 3.845889 11 12 13 14 15 11 H 0.000000 12 C 5.799797 0.000000 13 H 6.717886 1.092027 0.000000 14 H 5.263808 1.096364 1.780910 0.000000 15 H 5.333334 1.097036 1.780452 1.810970 0.000000 16 H 6.176630 1.092209 1.793068 1.779348 1.777983 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.009741 1.356150 0.009750 2 6 1.436630 1.241322 -0.002969 3 5 -0.521419 0.000435 0.019437 4 1 -0.467409 2.328151 0.014633 5 6 2.109277 -0.002195 -0.009937 6 6 0.002072 -1.356231 0.009342 7 1 2.027111 2.156562 -0.009494 8 6 1.432569 -1.241343 -0.003149 9 1 3.195744 -0.004429 -0.021255 10 1 -0.470458 -2.330094 0.014292 11 1 2.019025 -2.159245 -0.009369 12 6 -3.362883 0.002399 -0.009972 13 1 -3.956568 0.906733 0.139164 14 1 -2.779126 -0.193618 0.897123 15 1 -2.710795 0.146091 -0.880387 16 1 -4.014870 -0.852945 -0.200285 ---------------------------------------------------------- Rotational constants (GHZ): 4.8256475 1.6361927 1.2317954 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.8094972763 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.882D-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) = -256.538045802 A.U. after 15 cycles Convg = 0.5145D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14882205 words. Actual scratch disk usage= 13550820 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3129021905D-01 E2= -0.6998329325D-01 alpha-beta T2 = 0.1876879611D+00 E2= -0.4473277691D+00 beta-beta T2 = 0.3129021905D-01 E2= -0.6998329325D-01 ANorm= 0.1118154014D+01 E2 = -0.5872943556D+00 EUMP2 = -0.25712534015780D+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= 4.21D-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 -0.000158587 -0.000335274 -0.001439259 2 6 0.000549761 -0.000008004 0.001364734 3 5 -0.000214779 0.000524317 -0.000243027 4 1 -0.000088999 0.000096972 0.000064782 5 6 -0.000600012 0.000043615 -0.000257745 6 6 0.000116443 -0.000345881 0.000949449 7 1 -0.000148737 0.000019400 -0.000133017 8 6 0.000567146 -0.000025617 -0.000143439 9 1 -0.000026274 -0.000013318 0.000115143 10 1 0.000026088 0.000105147 -0.000376487 11 1 0.000070439 -0.000015266 -0.000017834 12 6 0.000075221 0.000113136 0.000223554 13 1 -0.000133187 -0.000056051 -0.000007025 14 1 -0.000125743 -0.000158147 0.000069937 15 1 -0.000054241 0.000074474 -0.000124017 16 1 0.000145458 -0.000019502 -0.000045749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439259 RMS 0.000381259 Internal Forces: Max 0.001070367 RMS 0.000197489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 25 30 31 32 33 34 35 36 37 38 Trust test= 1.18D+00 RLast= 2.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00081 0.00148 0.00982 0.01413 Eigenvalues --- 0.02051 0.02065 0.02079 0.02090 0.02118 Eigenvalues --- 0.02137 0.02153 0.02180 0.03575 0.09748 Eigenvalues --- 0.10324 0.11385 0.15241 0.16001 0.16008 Eigenvalues --- 0.16350 0.16499 0.17653 0.18582 0.19774 Eigenvalues --- 0.23394 0.25363 0.35604 0.35848 0.36000 Eigenvalues --- 0.36261 0.36543 0.36624 0.36911 0.37222 Eigenvalues --- 0.37448 0.38083 0.39411 0.41513 0.44423 Eigenvalues --- 0.53985 0.642061000.000001000.000001000.00000 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=-1.51972556D-05. Quartic linear search produced a step of 1.06959. Iteration 1 RMS(Cart)= 0.07448657 RMS(Int)= 0.00625778 Iteration 2 RMS(Cart)= 0.00792954 RMS(Int)= 0.00073338 Iteration 3 RMS(Cart)= 0.00152602 RMS(Int)= 0.00021779 Iteration 4 RMS(Cart)= 0.00026820 RMS(Int)= 0.00010993 Iteration 5 RMS(Cart)= 0.00005247 RMS(Int)= 0.00010623 Iteration 6 RMS(Cart)= 0.00000912 RMS(Int)= 0.00010608 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 2.70525 0.00107 -0.00148 0.00087 -0.00061 2.70464 R2 2.75160 -0.00016 0.00070 -0.00009 0.00059 2.75220 R3 2.04622 0.00006 0.00012 0.00003 0.00014 2.04636 R4 2.67170 -0.00019 0.00069 -0.00001 0.00069 2.67239 R5 2.74803 0.00045 -0.00060 0.00051 -0.00011 2.74792 R6 2.05830 0.00006 -0.00007 0.00009 0.00002 2.05833 R7 2.66811 0.00047 -0.00077 0.00050 -0.00025 2.66786 R8 2.71205 -0.00015 0.00113 -0.00018 0.00095 2.71300 R9 2.05324 0.00012 0.00001 0.00008 0.00009 2.05333 R10 2.04555 0.00015 -0.00011 0.00015 0.00003 2.04559 R11 2.05843 0.00005 -0.00005 0.00006 0.00001 2.05844 R12 2.06363 0.00011 0.00010 0.00011 0.00020 2.06384 R13 4.59216 -0.00010 -0.01911 -0.03601 -0.05512 4.53704 R14 2.07183 0.00007 0.00056 0.00041 0.00098 2.07280 R15 2.07310 -0.00001 -0.00016 -0.00027 -0.00042 2.07267 R16 2.06398 0.00015 -0.00007 0.00005 -0.00001 2.06397 A1 1.86395 -0.00031 0.00163 -0.00022 0.00137 1.86532 A2 2.10745 0.00004 0.00104 -0.00021 0.00085 2.10830 A3 2.31177 0.00026 -0.00268 0.00044 -0.00222 2.30955 A4 2.14696 0.00009 -0.00098 0.00021 -0.00078 2.14618 A5 2.39980 0.00009 -0.00095 -0.00017 -0.00104 2.39876 A6 2.06349 -0.00024 0.00094 -0.00040 0.00055 2.06405 A7 2.07273 0.00015 0.00004 0.00019 0.00023 2.07296 A8 2.14585 0.00010 0.00006 0.00003 0.00010 2.14596 A9 1.85896 0.00025 -0.00039 0.00052 0.00008 1.85905 A10 2.15080 -0.00022 0.00061 -0.00035 0.00025 2.15106 A11 2.06872 -0.00007 -0.00012 -0.00008 -0.00020 2.06852 A12 2.06861 -0.00003 0.00006 0.00004 0.00010 2.06871 A13 2.32151 -0.00047 0.00123 -0.00099 0.00026 2.32177 A14 2.10270 0.00022 -0.00085 0.00048 -0.00035 2.10235 A15 2.07316 0.00017 0.00045 0.00023 0.00069 2.07385 A16 2.05922 0.00005 -0.00107 0.00012 -0.00094 2.05828 A17 1.99947 -0.00018 -0.05610 -0.02112 -0.07717 1.92230 A18 1.83637 0.00005 0.05522 0.02132 0.07648 1.91285 A19 1.90132 -0.00017 -0.00166 -0.00165 -0.00330 1.89801 A20 1.75339 0.00018 -0.00429 0.02184 0.01754 1.77093 A21 1.89974 -0.00007 -0.00106 -0.00015 -0.00122 1.89852 A22 1.94269 0.00026 0.00138 0.00031 0.00169 1.94438 A23 1.92602 0.00007 0.00028 0.00040 0.00068 1.92669 A24 1.89863 -0.00007 0.00014 0.00007 0.00021 1.89884 A25 1.89563 -0.00002 0.00094 0.00104 0.00197 1.89761 D1 0.00437 -0.00003 0.00153 -0.00120 0.00039 0.00476 D2 3.14174 0.00000 0.00011 -0.00021 -0.00001 3.14173 D3 3.14383 -0.00002 0.00093 -0.00051 0.00044 3.14427 D4 -0.00199 0.00002 -0.00049 0.00048 0.00003 -0.00196 D5 -0.01026 0.00007 -0.00354 0.00190 -0.00174 -0.01200 D6 -3.14693 0.00004 -0.00189 0.00075 -0.00128 -3.14821 D7 2.74380 -0.00010 -0.00270 0.00522 0.00282 2.74662 D8 -0.39286 -0.00014 -0.00106 0.00407 0.00327 -0.38959 D9 -0.00153 0.00001 -0.00051 0.00056 0.00005 -0.00148 D10 3.14221 0.00000 0.00010 -0.00013 0.00000 3.14221 D11 3.13981 0.00001 -0.00054 0.00059 0.00003 3.13983 D12 0.00036 0.00000 0.00006 -0.00010 -0.00002 0.00034 D13 0.01040 -0.00008 0.00352 -0.00145 0.00212 0.01253 D14 -2.76700 0.00013 0.01805 0.00133 0.01953 -2.74747 D15 3.14629 -0.00002 0.00169 -0.00040 0.00128 3.14756 D16 0.36889 0.00018 0.01622 0.00239 0.01869 0.38757 D17 0.00173 -0.00002 0.00050 -0.00002 0.00045 0.00218 D18 3.14358 -0.00002 0.00054 -0.00005 0.00047 3.14405 D19 3.14142 0.00000 -0.00031 -0.00021 -0.00052 3.14091 D20 0.00009 0.00000 -0.00027 -0.00024 -0.00050 -0.00041 D21 -0.00471 0.00004 -0.00152 0.00030 -0.00122 -0.00592 D22 3.14173 0.00000 0.00003 -0.00059 -0.00050 3.14123 D23 3.13877 0.00002 -0.00072 0.00048 -0.00026 3.13852 D24 0.00203 -0.00002 0.00083 -0.00040 0.00046 0.00248 D25 1.51126 0.00003 0.15044 0.04329 0.19425 1.70552 D26 -1.89811 -0.00007 0.14704 0.04388 0.19041 -1.70770 D27 -2.05060 -0.00003 -0.02519 -0.00882 -0.03401 -2.08461 D28 0.04427 -0.00006 -0.02672 -0.00989 -0.03661 0.00765 D29 -4.15086 0.00003 -0.02462 -0.00837 -0.03300 -4.18386 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.331507 0.001800 NO RMS Displacement 0.074506 0.001200 NO Predicted change in Energy=-1.358634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.347209 0.145150 -0.068076 2 6 -1.309066 0.175106 1.362338 3 5 0.024724 -0.031084 -0.523977 4 1 -2.285674 0.240987 -0.599813 5 6 -0.110366 0.054326 2.102876 6 6 1.343481 -0.163566 0.074220 7 1 -2.247789 0.298578 1.900815 8 6 1.154025 -0.108181 1.496245 9 1 -0.165016 0.088393 3.187543 10 1 2.334473 -0.289229 -0.342796 11 1 2.034376 -0.193899 2.131985 12 6 0.182697 -0.061713 -3.350399 13 1 -0.675477 0.040410 -4.018131 14 1 0.047291 -0.961120 -2.737310 15 1 0.255644 0.839099 -2.728938 16 1 1.104022 -0.164866 -3.927833 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431236 0.000000 3 B 1.456401 2.319417 0.000000 4 H 1.082888 2.192747 2.327598 0.000000 5 C 2.500212 1.414167 2.631710 3.474383 0.000000 6 C 2.712078 2.968157 1.454136 3.713321 2.505312 7 H 2.170510 1.089221 3.339551 2.501578 2.160802 8 C 2.960987 2.482942 2.315720 4.043130 1.411769 9 H 3.464081 2.155863 3.718287 4.343333 1.086578 10 H 3.717383 4.049502 2.331181 4.657568 3.475137 11 H 4.048498 3.450671 3.334568 5.129783 2.159254 12 C 3.627265 4.948872 2.830999 3.708127 5.462376 13 H 4.008133 5.419320 3.564338 3.783896 6.147054 14 H 3.208314 4.465180 2.400900 3.384772 4.948069 15 H 3.182906 4.430321 2.381680 3.368859 4.908794 16 H 4.582834 5.824473 3.573376 4.767649 6.155666 6 7 8 9 10 6 C 0.000000 7 H 4.055520 0.000000 8 C 1.435659 3.449850 0.000000 9 H 3.468693 2.457191 2.153834 0.000000 10 H 1.082478 5.135798 2.192786 4.342044 0.000000 11 H 2.170864 4.316585 1.089280 2.455854 2.494732 12 C 3.617431 5.797613 4.943237 6.548903 3.705074 13 H 4.567838 6.129660 5.811842 7.223892 4.761990 14 H 3.197015 5.326015 4.458178 6.020834 3.378807 15 H 3.169610 5.290931 4.422285 5.978735 3.359811 16 H 4.009211 6.739625 5.424604 7.232093 3.792356 11 12 13 14 15 11 H 0.000000 12 C 5.788153 0.000000 13 H 6.724740 1.092135 0.000000 14 H 5.314806 1.096880 1.779315 0.000000 15 H 5.278214 1.096812 1.779581 1.812255 0.000000 16 H 6.130888 1.092204 1.793575 1.779900 1.779055 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.010252 -1.356750 0.009396 2 6 -1.436719 -1.240697 -0.003207 3 5 0.524057 -0.001943 0.019973 4 1 0.466911 -2.328831 0.014011 5 6 -2.107477 0.004256 -0.009800 6 6 0.002243 1.355298 0.009068 7 1 -2.028513 -2.155102 -0.009901 8 6 -1.428907 1.242233 -0.002773 9 1 -3.193990 0.008073 -0.021032 10 1 0.475708 2.328729 0.013762 11 1 -2.013304 2.161456 -0.009197 12 6 3.354894 -0.003069 -0.010300 13 1 3.972094 -0.903990 -0.023200 14 1 2.754756 0.000016 0.907835 15 1 2.719172 0.002190 -0.904070 16 1 3.984184 0.889544 -0.022376 ---------------------------------------------------------- Rotational constants (GHZ): 4.8256155 1.6418182 1.2349987 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9109661278 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.881D-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) = -256.537951348 A.U. after 17 cycles Convg = 0.3176D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14867301 words. Actual scratch disk usage= 13536299 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3130257749D-01 E2= -0.7000509583D-01 alpha-beta T2 = 0.1877307365D+00 E2= -0.4473941761D+00 beta-beta T2 = 0.3130257749D-01 E2= -0.7000509583D-01 ANorm= 0.1118184194D+01 E2 = -0.5874043678D+00 EUMP2 = -0.25712535571574D+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= 8.76D-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 -0.000123783 -0.000394896 -0.001654445 2 6 0.000780882 -0.000000476 0.001386135 3 5 -0.000310674 0.000606955 -0.000098416 4 1 -0.000125927 0.000104376 0.000161678 5 6 -0.000779532 0.000034964 -0.000266249 6 6 0.000066738 -0.000420825 0.001225045 7 1 -0.000124910 0.000014469 -0.000128884 8 6 0.000681222 0.000043472 -0.000488295 9 1 -0.000008387 -0.000021913 0.000090979 10 1 0.000005543 0.000081764 -0.000380612 11 1 0.000010731 -0.000002262 0.000055907 12 6 -0.000110153 -0.000002573 0.000125148 13 1 -0.000087902 0.000039452 -0.000086583 14 1 0.000071762 -0.000032012 0.000071797 15 1 -0.000023936 0.000038093 -0.000013804 16 1 0.000078326 -0.000088587 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654445 RMS 0.000440211 Internal Forces: Max 0.001048646 RMS 0.000209825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 Trust test= 1.15D+00 RLast= 3.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00081 0.00149 0.00948 0.01398 Eigenvalues --- 0.02051 0.02065 0.02080 0.02090 0.02119 Eigenvalues --- 0.02137 0.02157 0.02215 0.03522 0.09772 Eigenvalues --- 0.10337 0.11485 0.15275 0.16001 0.16003 Eigenvalues --- 0.16256 0.16729 0.17474 0.18462 0.19935 Eigenvalues --- 0.23530 0.25146 0.35603 0.35839 0.35980 Eigenvalues --- 0.36271 0.36543 0.36650 0.36908 0.37224 Eigenvalues --- 0.37447 0.38081 0.39413 0.41530 0.44366 Eigenvalues --- 0.54717 0.617151000.000001000.000001000.00000 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=-9.61802398D-06. Quartic linear search produced a step of 0.22560. Iteration 1 RMS(Cart)= 0.02088361 RMS(Int)= 0.00048950 Iteration 2 RMS(Cart)= 0.00061121 RMS(Int)= 0.00003440 Iteration 3 RMS(Cart)= 0.00003541 RMS(Int)= 0.00003014 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00003011 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 2.70464 0.00105 -0.00014 0.00126 0.00113 2.70577 R2 2.75220 -0.00026 0.00013 -0.00039 -0.00026 2.75194 R3 2.04636 0.00004 0.00003 0.00000 0.00003 2.04640 R4 2.67239 -0.00038 0.00016 -0.00064 -0.00048 2.67191 R5 2.74792 0.00048 -0.00003 0.00057 0.00054 2.74846 R6 2.05833 0.00005 0.00001 0.00001 0.00001 2.05834 R7 2.66786 0.00044 -0.00006 0.00033 0.00028 2.66813 R8 2.71300 -0.00041 0.00021 -0.00058 -0.00037 2.71263 R9 2.05333 0.00009 0.00002 0.00011 0.00013 2.05347 R10 2.04559 0.00014 0.00001 0.00017 0.00018 2.04577 R11 2.05844 0.00004 0.00000 -0.00002 -0.00001 2.05843 R12 2.06384 0.00013 0.00005 0.00014 0.00018 2.06402 R13 4.53704 -0.00007 -0.01244 -0.00738 -0.01982 4.51723 R14 2.07280 -0.00004 0.00022 0.00006 0.00028 2.07308 R15 2.07267 0.00002 -0.00010 -0.00009 -0.00018 2.07249 R16 2.06397 0.00007 0.00000 0.00004 0.00004 2.06401 A1 1.86532 -0.00041 0.00031 -0.00078 -0.00048 1.86484 A2 2.10830 -0.00001 0.00019 -0.00042 -0.00022 2.10808 A3 2.30955 0.00042 -0.00050 0.00121 0.00071 2.31026 A4 2.14618 0.00017 -0.00018 0.00045 0.00027 2.14645 A5 2.39876 0.00011 -0.00024 0.00011 -0.00011 2.39865 A6 2.06405 -0.00027 0.00012 -0.00092 -0.00080 2.06325 A7 2.07296 0.00009 0.00005 0.00047 0.00053 2.07348 A8 2.14596 0.00009 0.00002 0.00027 0.00029 2.14625 A9 1.85905 0.00027 0.00002 0.00064 0.00065 1.85969 A10 2.15106 -0.00023 0.00006 -0.00066 -0.00060 2.15046 A11 2.06852 -0.00005 -0.00005 -0.00014 -0.00018 2.06834 A12 2.06871 -0.00004 0.00002 -0.00013 -0.00011 2.06860 A13 2.32177 -0.00049 0.00006 -0.00152 -0.00146 2.32031 A14 2.10235 0.00023 -0.00008 0.00090 0.00082 2.10317 A15 2.07385 0.00007 0.00016 0.00033 0.00049 2.07433 A16 2.05828 0.00015 -0.00021 0.00032 0.00011 2.05839 A17 1.92230 -0.00019 -0.01741 -0.00839 -0.02579 1.89651 A18 1.91285 0.00004 0.01725 0.00679 0.02401 1.93686 A19 1.89801 0.00006 -0.00075 0.00002 -0.00073 1.89728 A20 1.77093 0.00010 0.00396 -0.00247 0.00148 1.77242 A21 1.89852 -0.00003 -0.00027 -0.00020 -0.00047 1.89804 A22 1.94438 0.00007 0.00038 0.00027 0.00065 1.94503 A23 1.92669 0.00003 0.00015 -0.00010 0.00005 1.92675 A24 1.89884 -0.00016 0.00005 -0.00046 -0.00041 1.89843 A25 1.89761 0.00004 0.00045 0.00047 0.00091 1.89852 D1 0.00476 -0.00003 0.00009 -0.00115 -0.00104 0.00372 D2 3.14173 0.00002 0.00000 0.00052 0.00056 3.14228 D3 3.14427 -0.00003 0.00010 -0.00088 -0.00078 3.14349 D4 -0.00196 0.00003 0.00001 0.00080 0.00082 -0.00113 D5 -0.01200 0.00010 -0.00039 0.00324 0.00282 -0.00918 D6 -3.14821 0.00004 -0.00029 0.00130 0.00097 -3.14725 D7 2.74662 -0.00006 0.00064 -0.00151 -0.00076 2.74586 D8 -0.38959 -0.00012 0.00074 -0.00344 -0.00261 -0.39221 D9 -0.00148 0.00001 0.00001 0.00043 0.00043 -0.00105 D10 3.14221 0.00000 0.00000 0.00016 0.00017 3.14238 D11 3.13983 0.00001 0.00001 0.00040 0.00040 3.14023 D12 0.00034 0.00001 0.00000 0.00013 0.00013 0.00048 D13 0.01253 -0.00012 0.00048 -0.00364 -0.00315 0.00937 D14 -2.74747 0.00008 0.00441 0.00329 0.00777 -2.73969 D15 3.14756 -0.00004 0.00029 -0.00099 -0.00071 3.14685 D16 0.38757 0.00016 0.00422 0.00594 0.01021 0.39778 D17 0.00218 -0.00003 0.00010 -0.00095 -0.00086 0.00132 D18 3.14405 -0.00003 0.00011 -0.00093 -0.00083 3.14322 D19 3.14091 0.00000 -0.00012 -0.00012 -0.00023 3.14067 D20 -0.00041 0.00000 -0.00011 -0.00009 -0.00020 -0.00061 D21 -0.00592 0.00007 -0.00027 0.00202 0.00175 -0.00417 D22 3.14123 0.00001 -0.00011 -0.00022 -0.00031 3.14092 D23 3.13852 0.00003 -0.00006 0.00119 0.00113 3.13964 D24 0.00248 -0.00003 0.00010 -0.00105 -0.00094 0.00155 D25 1.70552 -0.00001 0.04382 0.01130 0.05524 1.76075 D26 -1.70770 -0.00009 0.04296 0.00738 0.05022 -1.65748 D27 -2.08461 -0.00004 -0.00767 -0.00545 -0.01312 -2.09773 D28 0.00765 0.00000 -0.00826 -0.00552 -0.01378 -0.00613 D29 -4.18386 -0.00001 -0.00744 -0.00507 -0.01251 -4.19637 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.095134 0.001800 NO RMS Displacement 0.020925 0.001200 NO Predicted change in Energy=-5.258389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.345868 0.139559 -0.070794 2 6 -1.308697 0.167615 1.360280 3 5 0.027541 -0.026891 -0.525486 4 1 -2.284626 0.231481 -0.602743 5 6 -0.110178 0.052478 2.101528 6 6 1.346424 -0.154263 0.074238 7 1 -2.248865 0.284825 1.897648 8 6 1.155976 -0.101597 1.496035 9 1 -0.166174 0.084304 3.186265 10 1 2.338149 -0.273054 -0.343299 11 1 2.036395 -0.183153 2.132217 12 6 0.179670 -0.061782 -3.343903 13 1 -0.667174 0.077516 -4.019491 14 1 -0.003189 -0.951979 -2.729424 15 1 0.288511 0.837094 -2.725065 16 1 1.100052 -0.210454 -3.912893 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431831 0.000000 3 B 1.456263 2.319370 0.000000 4 H 1.082906 2.193166 2.327840 0.000000 5 C 2.500699 1.413914 2.631818 3.474673 0.000000 6 C 2.712159 2.967689 1.454423 3.713708 2.504863 7 H 2.170545 1.089228 3.339276 2.501216 2.160910 8 C 2.961813 2.483046 2.316354 4.043953 1.411916 9 H 3.464558 2.155579 3.718465 4.343511 1.086647 10 H 3.717054 4.049179 2.330815 4.657458 3.475263 11 H 4.049334 3.450878 3.335161 5.130609 2.159685 12 C 3.616773 4.939351 2.822735 3.697663 5.454336 13 H 4.007080 5.418635 3.563931 3.783388 6.146361 14 H 3.172154 4.436612 2.390414 3.335912 4.935431 15 H 3.194199 4.437265 2.377546 3.389992 4.906178 16 H 4.568015 5.809592 3.557879 4.754834 6.140607 6 7 8 9 10 6 C 0.000000 7 H 4.055086 0.000000 8 C 1.435462 3.450153 0.000000 9 H 3.468369 2.457304 2.153954 0.000000 10 H 1.082573 5.135539 2.193189 4.342483 0.000000 11 H 2.170754 4.317114 1.089273 2.456392 2.495459 12 C 3.612970 5.787207 4.937586 6.540951 3.702335 13 H 4.568032 6.128398 5.811798 7.223155 4.761224 14 H 3.212215 5.289853 4.463331 6.007980 3.411216 15 H 3.152470 5.302146 4.410366 5.976391 3.332605 16 H 3.995130 6.724799 5.410312 7.217219 3.778730 11 12 13 14 15 11 H 0.000000 12 C 5.783601 0.000000 13 H 6.724637 1.092232 0.000000 14 H 5.327903 1.097028 1.779048 0.000000 15 H 5.262052 1.096715 1.779278 1.812702 0.000000 16 H 6.117257 1.092225 1.793705 1.779774 1.779576 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.005365 -1.355523 0.007700 2 6 -1.432651 -1.241992 -0.002573 3 5 0.525829 0.000377 0.016127 4 1 0.473352 -2.326865 0.010894 5 6 -2.105879 0.001345 -0.007916 6 6 0.000611 1.356630 0.007645 7 1 -2.022080 -2.157940 -0.008164 8 6 -1.430156 1.241053 -0.002349 9 1 -3.192488 0.002711 -0.016999 10 1 0.473210 2.330593 0.010986 11 1 -2.016283 2.159171 -0.007890 12 6 3.348456 -0.001760 -0.008508 13 1 3.974507 -0.895002 -0.064623 14 1 2.743982 -0.052630 0.905546 15 1 2.717511 0.043367 -0.904419 16 1 3.969057 0.896196 0.030037 ---------------------------------------------------------- Rotational constants (GHZ): 4.8253462 1.6464585 1.2375875 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9994226182 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.881D-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) = -256.537883927 A.U. after 12 cycles Convg = 0.3946D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14882205 words. Actual scratch disk usage= 13550855 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131159489D-01 E2= -0.7002098140D-01 alpha-beta T2 = 0.1877589066D+00 E2= -0.4474380408D+00 beta-beta T2 = 0.3131159489D-01 E2= -0.7002098140D-01 ANorm= 0.1118204854D+01 E2 = -0.5874800036D+00 EUMP2 = -0.25712536393013D+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= 8.33D-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 -0.000042152 -0.000280491 -0.001210304 2 6 0.000591914 0.000008952 0.000954669 3 5 -0.000296213 0.000454240 -0.000093779 4 1 -0.000098567 0.000067102 0.000156761 5 6 -0.000665431 0.000033222 -0.000101835 6 6 0.000023391 -0.000272611 0.001070549 7 1 -0.000083636 0.000000838 -0.000064161 8 6 0.000620614 -0.000002311 -0.000587301 9 1 0.000001489 -0.000012162 0.000053379 10 1 -0.000008430 0.000047851 -0.000284408 11 1 -0.000019578 -0.000003770 0.000092390 12 6 -0.000118877 -0.000171398 -0.000019038 13 1 -0.000058381 0.000055924 -0.000047580 14 1 0.000085773 0.000018149 0.000048190 15 1 0.000010498 0.000089926 0.000010708 16 1 0.000057586 -0.000033460 0.000021760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210304 RMS 0.000345696 Internal Forces: Max 0.000756645 RMS 0.000164509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 39 40 Trust test= 1.56D+00 RLast= 8.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00081 0.00149 0.00925 0.01456 Eigenvalues --- 0.01956 0.02053 0.02069 0.02084 0.02093 Eigenvalues --- 0.02139 0.02156 0.02169 0.03365 0.09799 Eigenvalues --- 0.10347 0.11309 0.14277 0.15485 0.16001 Eigenvalues --- 0.16016 0.16741 0.17007 0.18417 0.19874 Eigenvalues --- 0.21486 0.24111 0.35578 0.35800 0.35958 Eigenvalues --- 0.36274 0.36547 0.36647 0.36884 0.37229 Eigenvalues --- 0.37396 0.38047 0.38817 0.39777 0.41680 Eigenvalues --- 0.45356 0.608481000.000001000.000001000.00000 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=-9.39862373D-06. Quartic linear search produced a step of 0.82708. Iteration 1 RMS(Cart)= 0.00618975 RMS(Int)= 0.00004256 Iteration 2 RMS(Cart)= 0.00004794 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001650 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 2.70577 0.00076 0.00093 0.00186 0.00279 2.70856 R2 2.75194 -0.00020 -0.00021 -0.00058 -0.00079 2.75114 R3 2.04640 0.00001 0.00003 -0.00005 -0.00002 2.04638 R4 2.67191 -0.00031 -0.00040 -0.00064 -0.00104 2.67087 R5 2.74846 0.00038 0.00045 0.00089 0.00134 2.74980 R6 2.05834 0.00004 0.00001 0.00012 0.00013 2.05847 R7 2.66813 0.00039 0.00023 0.00093 0.00116 2.66930 R8 2.71263 -0.00043 -0.00031 -0.00101 -0.00131 2.71132 R9 2.05347 0.00005 0.00011 0.00010 0.00020 2.05367 R10 2.04577 0.00010 0.00015 0.00021 0.00036 2.04613 R11 2.05843 0.00004 -0.00001 0.00008 0.00007 2.05850 R12 2.06402 0.00008 0.00015 0.00008 0.00023 2.06425 R13 4.51723 0.00000 -0.01639 0.00479 -0.01160 4.50563 R14 2.07308 -0.00005 0.00023 -0.00009 0.00014 2.07322 R15 2.07249 0.00008 -0.00015 0.00010 -0.00005 2.07245 R16 2.06401 0.00004 0.00003 0.00018 0.00021 2.06422 A1 1.86484 -0.00029 -0.00040 -0.00125 -0.00165 1.86319 A2 2.10808 -0.00005 -0.00018 -0.00081 -0.00100 2.10708 A3 2.31026 0.00034 0.00059 0.00207 0.00265 2.31291 A4 2.14645 0.00015 0.00022 0.00084 0.00107 2.14752 A5 2.39865 0.00003 -0.00009 0.00032 0.00022 2.39887 A6 2.06325 -0.00017 -0.00066 -0.00105 -0.00171 2.06154 A7 2.07348 0.00003 0.00044 0.00021 0.00065 2.07413 A8 2.14625 0.00004 0.00024 0.00005 0.00029 2.14653 A9 1.85969 0.00024 0.00054 0.00087 0.00140 1.86110 A10 2.15046 -0.00016 -0.00050 -0.00080 -0.00130 2.14916 A11 2.06834 -0.00001 -0.00015 0.00001 -0.00014 2.06819 A12 2.06860 -0.00003 -0.00009 -0.00005 -0.00014 2.06846 A13 2.32031 -0.00039 -0.00121 -0.00202 -0.00323 2.31708 A14 2.10317 0.00015 0.00068 0.00116 0.00184 2.10501 A15 2.07433 -0.00001 0.00040 -0.00011 0.00030 2.07463 A16 2.05839 0.00017 0.00009 0.00091 0.00100 2.05939 A17 1.89651 -0.00007 -0.02133 0.01300 -0.00833 1.88818 A18 1.93686 0.00000 0.01986 -0.01419 0.00563 1.94250 A19 1.89728 0.00007 -0.00060 0.00021 -0.00039 1.89689 A20 1.77242 0.00020 0.00123 0.00573 0.00696 1.77937 A21 1.89804 -0.00004 -0.00039 0.00022 -0.00017 1.89787 A22 1.94503 0.00006 0.00054 -0.00015 0.00039 1.94543 A23 1.92675 0.00003 0.00005 0.00009 0.00014 1.92688 A24 1.89843 -0.00009 -0.00034 -0.00004 -0.00038 1.89805 A25 1.89852 -0.00002 0.00075 -0.00034 0.00042 1.89894 D1 0.00372 -0.00003 -0.00086 -0.00176 -0.00261 0.00111 D2 3.14228 0.00000 0.00046 -0.00067 -0.00019 3.14209 D3 3.14349 -0.00001 -0.00064 -0.00056 -0.00120 3.14229 D4 -0.00113 0.00002 0.00068 0.00053 0.00122 0.00009 D5 -0.00918 0.00007 0.00233 0.00364 0.00596 -0.00322 D6 -3.14725 0.00004 0.00080 0.00238 0.00315 -3.14410 D7 2.74586 -0.00006 -0.00063 -0.00175 -0.00230 2.74356 D8 -0.39221 -0.00010 -0.00216 -0.00301 -0.00512 -0.39733 D9 -0.00105 0.00001 0.00036 0.00068 0.00104 -0.00001 D10 3.14238 -0.00001 0.00014 -0.00052 -0.00038 3.14200 D11 3.14023 0.00001 0.00033 0.00088 0.00120 3.14144 D12 0.00048 0.00000 0.00011 -0.00033 -0.00021 0.00026 D13 0.00937 -0.00008 -0.00261 -0.00343 -0.00604 0.00333 D14 -2.73969 0.00007 0.00643 -0.00202 0.00447 -2.73522 D15 3.14685 -0.00004 -0.00059 -0.00170 -0.00231 3.14454 D16 0.39778 0.00011 0.00844 -0.00028 0.00820 0.40598 D17 0.00132 -0.00002 -0.00071 -0.00044 -0.00116 0.00016 D18 3.14322 -0.00002 -0.00069 -0.00063 -0.00133 3.14190 D19 3.14067 0.00001 -0.00019 0.00038 0.00019 3.14086 D20 -0.00061 0.00001 -0.00016 0.00018 0.00002 -0.00059 D21 -0.00417 0.00004 0.00145 0.00135 0.00281 -0.00136 D22 3.14092 0.00001 -0.00026 -0.00011 -0.00035 3.14056 D23 3.13964 0.00002 0.00093 0.00055 0.00148 3.14112 D24 0.00155 -0.00002 -0.00077 -0.00092 -0.00169 -0.00014 D25 1.76075 0.00001 0.04568 -0.03186 0.01385 1.77460 D26 -1.65748 -0.00007 0.04154 -0.03398 0.00753 -1.64995 D27 -2.09773 -0.00001 -0.01085 0.00586 -0.00499 -2.10272 D28 -0.00613 0.00002 -0.01140 0.00619 -0.00521 -0.01134 D29 -4.19637 -0.00003 -0.01035 0.00565 -0.00470 -4.20107 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.027430 0.001800 NO RMS Displacement 0.006200 0.001200 NO Predicted change in Energy=-6.637063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.345481 0.139782 -0.071871 2 6 -1.308326 0.165356 1.360728 3 5 0.028805 -0.021345 -0.524481 4 1 -2.284820 0.231938 -0.602733 5 6 -0.111003 0.049843 2.102800 6 6 1.347274 -0.151279 0.077325 7 1 -2.249709 0.279734 1.896718 8 6 1.156771 -0.101237 1.498508 9 1 -0.168486 0.078716 3.187651 10 1 2.338657 -0.267370 -0.342272 11 1 2.036561 -0.183514 2.135531 12 6 0.177507 -0.062405 -3.343681 13 1 -0.666998 0.078827 -4.021989 14 1 -0.015004 -0.945562 -2.721906 15 1 0.293624 0.840928 -2.732749 16 1 1.097456 -0.225253 -3.909697 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433310 0.000000 3 B 1.455843 2.318791 0.000000 4 H 1.082897 2.193890 2.328763 0.000000 5 C 2.502243 1.413364 2.631962 3.475421 0.000000 6 C 2.712545 2.966411 1.455133 3.715029 2.503912 7 H 2.170843 1.089297 3.338335 2.500154 2.160876 8 C 2.964025 2.483296 2.317580 4.046081 1.412532 9 H 3.466054 2.155084 3.718717 4.343887 1.086756 10 H 3.716418 4.048203 2.330053 4.657648 3.475606 11 H 4.051586 3.451130 3.336622 5.132740 2.160453 12 C 3.614569 4.938729 2.823417 3.696280 5.455272 13 H 4.008427 5.421480 3.567456 3.785776 6.150042 14 H 3.157661 4.424333 2.384276 3.321064 4.927255 15 H 3.202896 4.447381 2.385391 3.399443 4.916511 16 H 4.564000 5.806698 3.555739 4.752349 6.138906 6 7 8 9 10 6 C 0.000000 7 H 4.053918 0.000000 8 C 1.434767 3.450771 0.000000 9 H 3.467644 2.457317 2.154505 0.000000 10 H 1.082765 5.134735 2.193838 4.343488 0.000000 11 H 2.170800 4.317840 1.089311 2.457224 2.497559 12 C 3.616563 5.785345 4.940370 6.542012 3.704192 13 H 4.573250 6.129962 5.816739 7.226855 4.763837 14 H 3.212845 5.275125 4.460699 5.999630 3.415014 15 H 3.160881 5.311821 4.419981 5.987123 3.335396 16 H 3.995525 6.721084 5.409951 7.215771 3.777416 11 12 13 14 15 11 H 0.000000 12 C 5.787272 0.000000 13 H 6.730016 1.092355 0.000000 14 H 5.327695 1.097101 1.778957 0.000000 15 H 5.271382 1.096691 1.779251 1.812985 0.000000 16 H 6.117879 1.092337 1.793983 1.779679 1.779914 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.001827 -1.355091 -0.006113 2 6 1.430704 -1.242753 0.002069 3 5 -0.525761 0.001783 -0.010808 4 1 -0.476812 -2.326464 -0.008303 5 6 2.106147 -0.001238 0.005831 6 6 0.002962 1.357454 -0.006186 7 1 2.017774 -2.160306 0.005915 8 6 1.432936 1.240542 0.001845 9 1 3.192883 -0.002185 0.012210 10 1 -0.470570 2.331181 -0.008050 11 1 2.020907 2.157532 0.005834 12 6 -3.349125 -0.000074 0.006312 13 1 -3.978957 -0.890615 0.065357 14 1 -2.736437 -0.062498 -0.901623 15 1 -2.726642 0.051633 0.907739 16 1 -3.966045 0.899762 -0.047588 ---------------------------------------------------------- Rotational constants (GHZ): 4.8243295 1.6458347 1.2371514 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9654207468 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.883D-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) = -256.537838954 A.U. after 15 cycles Convg = 0.3989D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14882205 words. Actual scratch disk usage= 13550855 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131876027D-01 E2= -0.7002592029D-01 alpha-beta T2 = 0.1878079281D+00 E2= -0.4474820376D+00 beta-beta T2 = 0.3131876027D-01 E2= -0.7002592029D-01 ANorm= 0.1118233182D+01 E2 = -0.5875338782D+00 EUMP2 = -0.25712537283267D+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= 4.51D-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 0.000050572 -0.000057914 -0.000343822 2 6 0.000232408 -0.000053233 0.000176040 3 5 -0.000135882 0.000173385 0.000017239 4 1 -0.000022904 0.000024890 0.000102375 5 6 -0.000291254 0.000022658 0.000008374 6 6 -0.000048939 -0.000029340 0.000499896 7 1 0.000001820 -0.000006117 -0.000006028 8 6 0.000272024 -0.000045382 -0.000451271 9 1 0.000014038 0.000008370 -0.000014883 10 1 -0.000031065 0.000001859 -0.000081134 11 1 -0.000053435 -0.000000728 0.000067127 12 6 -0.000071482 -0.000174334 -0.000099262 13 1 0.000009258 0.000038095 -0.000013894 14 1 0.000080144 0.000054107 0.000051991 15 1 0.000015691 0.000039375 0.000052803 16 1 -0.000020996 0.000004309 0.000034449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499896 RMS 0.000142268 Internal Forces: Max 0.000344659 RMS 0.000069764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 39 40 41 Trust test= 1.34D+00 RLast= 2.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00085 0.00157 0.00724 0.01542 Eigenvalues --- 0.01915 0.02055 0.02071 0.02091 0.02093 Eigenvalues --- 0.02140 0.02156 0.02219 0.03057 0.09804 Eigenvalues --- 0.10359 0.10966 0.13169 0.15436 0.16002 Eigenvalues --- 0.16013 0.16560 0.17207 0.18395 0.19860 Eigenvalues --- 0.20786 0.24216 0.35620 0.35769 0.35996 Eigenvalues --- 0.36260 0.36487 0.36555 0.36649 0.36975 Eigenvalues --- 0.37232 0.37563 0.38094 0.39498 0.41935 Eigenvalues --- 0.45041 0.624201000.000001000.000001000.00000 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=-3.60563631D-06. Quartic linear search produced a step of 0.47258. Iteration 1 RMS(Cart)= 0.00673760 RMS(Int)= 0.00004735 Iteration 2 RMS(Cart)= 0.00008110 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000896 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 2.70856 0.00011 0.00132 0.00020 0.00152 2.71009 R2 2.75114 -0.00013 -0.00038 -0.00033 -0.00070 2.75044 R3 2.04638 -0.00003 -0.00001 -0.00009 -0.00010 2.04628 R4 2.67087 -0.00018 -0.00049 -0.00050 -0.00099 2.66988 R5 2.74980 0.00007 0.00063 0.00019 0.00083 2.75063 R6 2.05847 -0.00001 0.00006 -0.00004 0.00002 2.05850 R7 2.66930 0.00012 0.00055 0.00018 0.00073 2.67003 R8 2.71132 -0.00034 -0.00062 -0.00095 -0.00157 2.70975 R9 2.05367 -0.00002 0.00010 -0.00005 0.00005 2.05372 R10 2.04613 0.00000 0.00017 0.00000 0.00017 2.04630 R11 2.05850 0.00000 0.00003 -0.00004 -0.00001 2.05849 R12 2.06425 0.00001 0.00011 -0.00010 0.00001 2.06426 R13 4.50563 -0.00001 -0.00548 0.01354 0.00806 4.51369 R14 2.07322 -0.00007 0.00006 -0.00031 -0.00025 2.07297 R15 2.07245 0.00006 -0.00002 0.00037 0.00035 2.07279 R16 2.06422 -0.00004 0.00010 -0.00001 0.00009 2.06431 A1 1.86319 -0.00012 -0.00078 -0.00035 -0.00113 1.86206 A2 2.10708 -0.00005 -0.00047 -0.00048 -0.00095 2.10613 A3 2.31291 0.00016 0.00125 0.00083 0.00208 2.31500 A4 2.14752 0.00006 0.00050 0.00038 0.00089 2.14841 A5 2.39887 0.00002 0.00010 -0.00021 -0.00013 2.39874 A6 2.06154 -0.00004 -0.00081 -0.00027 -0.00108 2.06045 A7 2.07413 -0.00003 0.00030 -0.00011 0.00020 2.07433 A8 2.14653 0.00000 0.00014 -0.00002 0.00011 2.14664 A9 1.86110 0.00008 0.00066 0.00056 0.00122 1.86232 A10 2.14916 -0.00005 -0.00061 -0.00035 -0.00096 2.14820 A11 2.06819 0.00001 -0.00007 0.00009 0.00003 2.06822 A12 2.06846 -0.00001 -0.00007 -0.00007 -0.00013 2.06832 A13 2.31708 -0.00013 -0.00153 -0.00100 -0.00253 2.31455 A14 2.10501 0.00005 0.00087 0.00044 0.00130 2.10631 A15 2.07463 -0.00006 0.00014 -0.00038 -0.00024 2.07439 A16 2.05939 0.00011 0.00047 0.00073 0.00120 2.06059 A17 1.88818 0.00001 -0.00394 0.00941 0.00544 1.89362 A18 1.94250 -0.00005 0.00266 -0.01176 -0.00912 1.93338 A19 1.89689 0.00008 -0.00019 0.00130 0.00111 1.89800 A20 1.77937 0.00007 0.00329 -0.01170 -0.00841 1.77096 A21 1.89787 -0.00001 -0.00008 0.00005 -0.00003 1.89785 A22 1.94543 -0.00005 0.00019 -0.00022 -0.00003 1.94539 A23 1.92688 0.00000 0.00006 -0.00001 0.00006 1.92694 A24 1.89805 -0.00002 -0.00018 -0.00017 -0.00035 1.89769 A25 1.89894 -0.00001 0.00020 -0.00095 -0.00075 1.89818 D1 0.00111 0.00000 -0.00123 0.00013 -0.00110 0.00001 D2 3.14209 -0.00001 -0.00009 -0.00007 -0.00017 3.14192 D3 3.14229 0.00000 -0.00057 0.00002 -0.00055 3.14174 D4 0.00009 -0.00001 0.00058 -0.00018 0.00039 0.00047 D5 -0.00322 0.00001 0.00282 0.00059 0.00340 0.00018 D6 -3.14410 0.00002 0.00149 0.00082 0.00231 -3.14179 D7 2.74356 -0.00007 -0.00109 -0.01041 -0.01152 2.73203 D8 -0.39733 -0.00006 -0.00242 -0.01017 -0.01261 -0.40994 D9 -0.00001 -0.00001 0.00049 -0.00035 0.00014 0.00013 D10 3.14200 -0.00001 -0.00018 -0.00024 -0.00042 3.14157 D11 3.14144 0.00000 0.00057 -0.00027 0.00030 3.14174 D12 0.00026 -0.00001 -0.00010 -0.00016 -0.00026 0.00000 D13 0.00333 -0.00001 -0.00285 -0.00090 -0.00376 -0.00042 D14 -2.73522 0.00006 0.00211 0.00707 0.00916 -2.72606 D15 3.14454 -0.00003 -0.00109 -0.00144 -0.00253 3.14201 D16 0.40598 0.00005 0.00388 0.00654 0.01039 0.41637 D17 0.00016 0.00000 -0.00055 -0.00004 -0.00059 -0.00043 D18 3.14190 0.00000 -0.00063 -0.00012 -0.00075 3.14115 D19 3.14086 0.00001 0.00009 0.00055 0.00063 3.14149 D20 -0.00059 0.00001 0.00001 0.00047 0.00048 -0.00012 D21 -0.00136 0.00001 0.00133 0.00053 0.00185 0.00049 D22 3.14056 0.00002 -0.00017 0.00098 0.00080 3.14136 D23 3.14112 0.00000 0.00070 -0.00006 0.00064 3.14176 D24 -0.00014 0.00001 -0.00080 0.00039 -0.00041 -0.00055 D25 1.77460 0.00002 0.00655 -0.01536 -0.00882 1.76578 D26 -1.64995 -0.00003 0.00356 -0.02177 -0.01820 -1.66815 D27 -2.10272 0.00001 -0.00236 0.01363 0.01128 -2.09145 D28 -0.01134 0.00002 -0.00246 0.01441 0.01194 0.00061 D29 -4.20107 -0.00003 -0.00222 0.01298 0.01076 -4.19031 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.025261 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-2.815436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.347055 0.146161 -0.073446 2 6 -1.308722 0.165967 1.360021 3 5 0.027091 -0.012530 -0.526144 4 1 -2.287225 0.240987 -0.602253 5 6 -0.111983 0.046803 2.101456 6 6 1.345390 -0.147583 0.075962 7 1 -2.250249 0.278339 1.896204 8 6 1.156172 -0.102621 1.496648 9 1 -0.169542 0.071175 3.186437 10 1 2.335847 -0.263217 -0.346178 11 1 2.035560 -0.188554 2.133732 12 6 0.178544 -0.066880 -3.341196 13 1 -0.671374 0.070608 -4.013495 14 1 -0.002151 -0.953659 -2.721264 15 1 0.292131 0.835294 -2.727751 16 1 1.096151 -0.220196 -3.913732 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434116 0.000000 3 B 1.455471 2.318162 0.000000 4 H 1.082843 2.193995 2.329404 0.000000 5 C 2.503092 1.412838 2.631946 3.475547 0.000000 6 C 2.712539 2.965035 1.455570 3.715758 2.502868 7 H 2.170888 1.089309 3.337462 2.499011 2.160537 8 C 2.965338 2.483245 2.318324 4.047275 1.412918 9 H 3.466842 2.154649 3.718726 4.343684 1.086780 10 H 3.715607 4.046998 2.329288 4.657530 3.475470 11 H 4.052870 3.450875 3.337645 5.133868 2.160643 12 C 3.612620 4.936356 2.819647 3.698189 5.451585 13 H 3.998280 5.412022 3.557581 3.778436 6.140530 14 H 3.166909 4.429173 2.388542 3.337506 4.926622 15 H 3.194866 4.440789 2.374052 3.394704 4.909813 16 H 4.566319 5.809045 3.558338 4.756660 6.141120 6 7 8 9 10 6 C 0.000000 7 H 4.052569 0.000000 8 C 1.433936 3.450866 0.000000 9 H 3.466688 2.457022 2.154787 0.000000 10 H 1.082856 5.133599 2.193954 4.343749 0.000000 11 H 2.170814 4.317704 1.089305 2.457259 2.499140 12 C 3.611788 5.783474 4.935764 6.538364 3.696300 13 H 4.564932 6.120502 5.807892 7.217399 4.754369 14 H 3.207818 5.281361 4.456092 5.998269 3.403524 15 H 3.152175 5.306115 4.412686 5.981190 3.324964 16 H 3.998131 6.723265 5.411990 7.217982 3.777054 11 12 13 14 15 11 H 0.000000 12 C 5.782573 0.000000 13 H 6.721835 1.092360 0.000000 14 H 5.320587 1.096970 1.779563 0.000000 15 H 5.265152 1.096876 1.779389 1.813008 0.000000 16 H 6.120075 1.092386 1.794063 1.779386 1.779623 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.002046 1.356572 0.001844 2 6 1.431523 1.241342 -0.000589 3 5 -0.526577 0.000492 0.002786 4 1 -0.473723 2.329296 0.002323 5 6 2.105365 -0.000449 -0.001708 6 6 0.001344 -1.355968 0.002106 7 1 2.019433 2.158377 -0.001474 8 6 1.430734 -1.241904 -0.000680 9 1 3.192144 -0.000720 -0.003423 10 1 -0.475390 -2.328234 0.002597 11 1 2.018033 -2.159326 -0.001744 12 6 -3.346220 0.000059 -0.001825 13 1 -3.969172 0.895755 -0.055747 14 1 -2.736182 0.049169 0.908551 15 1 -2.721006 -0.049027 -0.901732 16 1 -3.970001 -0.895653 0.041823 ---------------------------------------------------------- Rotational constants (GHZ): 4.8246100 1.6479826 1.2383635 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.0119040684 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.882D-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) = -256.537818547 A.U. after 17 cycles Convg = 0.3561D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14897109 words. Actual scratch disk usage= 13565433 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3132115866D-01 E2= -0.7003208317D-01 alpha-beta T2 = 0.1878100417D+00 E2= -0.4474929838D+00 beta-beta T2 = 0.3132115866D-01 E2= -0.7003208317D-01 ANorm= 0.1118236272D+01 E2 = -0.5875571501D+00 EUMP2 = -0.25712537569723D+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= 6.08D-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 0.000037221 0.000028602 0.000136016 2 6 -0.000076622 -0.000021432 -0.000228859 3 5 0.000028930 -0.000013736 0.000026733 4 1 0.000011881 -0.000000024 0.000023519 5 6 0.000015895 0.000005713 0.000109483 6 6 -0.000051361 0.000064624 0.000030602 7 1 0.000023199 -0.000003106 0.000028993 8 6 0.000042934 -0.000068902 -0.000152827 9 1 0.000009242 0.000010582 -0.000028165 10 1 -0.000010574 -0.000004948 0.000037298 11 1 -0.000027121 0.000005362 0.000030710 12 6 -0.000022292 -0.000199215 -0.000118655 13 1 0.000019727 0.000024157 0.000024826 14 1 0.000015107 0.000063070 0.000029742 15 1 0.000007845 0.000066866 0.000014548 16 1 -0.000024011 0.000042387 0.000036034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228859 RMS 0.000065636 Internal Forces: Max 0.000154558 RMS 0.000034762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 39 40 41 42 Trust test= 1.02D+00 RLast= 4.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00089 0.00164 0.00672 0.01535 Eigenvalues --- 0.01847 0.02056 0.02071 0.02090 0.02092 Eigenvalues --- 0.02139 0.02156 0.02209 0.02729 0.09783 Eigenvalues --- 0.10357 0.11179 0.13754 0.15357 0.16002 Eigenvalues --- 0.16011 0.16511 0.17105 0.18416 0.20084 Eigenvalues --- 0.20943 0.24294 0.35619 0.35843 0.36022 Eigenvalues --- 0.36279 0.36528 0.36650 0.36807 0.37074 Eigenvalues --- 0.37236 0.37693 0.38090 0.39514 0.42315 Eigenvalues --- 0.45055 0.618541000.000001000.000001000.00000 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=-1.91869595D-06. Quartic linear search produced a step of 0.01857. Iteration 1 RMS(Cart)= 0.01452693 RMS(Int)= 0.00022807 Iteration 2 RMS(Cart)= 0.00027197 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000186 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 2.71009 -0.00015 0.00003 0.00029 0.00032 2.71040 R2 2.75044 -0.00001 -0.00001 -0.00023 -0.00024 2.75020 R3 2.04628 -0.00002 0.00000 -0.00007 -0.00008 2.04620 R4 2.66988 0.00004 -0.00002 -0.00016 -0.00018 2.66970 R5 2.75063 -0.00004 0.00002 0.00021 0.00023 2.75086 R6 2.05850 -0.00001 0.00000 0.00002 0.00002 2.05852 R7 2.67003 0.00001 0.00001 0.00034 0.00035 2.67038 R8 2.70975 -0.00009 -0.00003 -0.00061 -0.00064 2.70911 R9 2.05372 -0.00003 0.00000 -0.00004 -0.00004 2.05367 R10 2.04630 -0.00002 0.00000 0.00003 0.00003 2.04633 R11 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R12 2.06426 -0.00003 0.00000 -0.00007 -0.00007 2.06419 R13 4.51369 0.00001 0.00015 -0.00765 -0.00750 4.50619 R14 2.07297 -0.00003 0.00000 -0.00003 -0.00004 2.07294 R15 2.07279 0.00006 0.00001 0.00002 0.00002 2.07282 R16 2.06431 -0.00005 0.00000 -0.00007 -0.00007 2.06424 A1 1.86206 0.00002 -0.00002 -0.00036 -0.00038 1.86168 A2 2.10613 -0.00003 -0.00002 -0.00041 -0.00043 2.10570 A3 2.31500 0.00000 0.00004 0.00077 0.00081 2.31581 A4 2.14841 0.00000 0.00002 0.00030 0.00032 2.14872 A5 2.39874 -0.00001 0.00000 0.00004 0.00004 2.39878 A6 2.06045 0.00004 -0.00002 -0.00019 -0.00021 2.06024 A7 2.07433 -0.00004 0.00000 -0.00011 -0.00010 2.07422 A8 2.14664 -0.00003 0.00000 -0.00008 -0.00008 2.14656 A9 1.86232 0.00000 0.00002 0.00032 0.00034 1.86266 A10 2.14820 0.00001 -0.00002 -0.00022 -0.00024 2.14796 A11 2.06822 0.00002 0.00000 0.00007 0.00007 2.06829 A12 2.06832 0.00001 0.00000 0.00001 0.00000 2.06833 A13 2.31455 0.00003 -0.00005 -0.00062 -0.00066 2.31389 A14 2.10631 -0.00003 0.00002 0.00030 0.00032 2.10663 A15 2.07439 -0.00005 0.00000 -0.00024 -0.00024 2.07414 A16 2.06059 0.00004 0.00002 0.00046 0.00048 2.06108 A17 1.89362 0.00000 0.00010 0.01133 0.01143 1.90505 A18 1.93338 0.00000 -0.00017 -0.01092 -0.01109 1.92229 A19 1.89800 0.00002 0.00002 -0.00013 -0.00011 1.89789 A20 1.77096 0.00013 -0.00016 0.00838 0.00823 1.77919 A21 1.89785 -0.00004 0.00000 0.00014 0.00014 1.89798 A22 1.94539 0.00002 0.00000 -0.00037 -0.00037 1.94502 A23 1.92694 0.00000 0.00000 0.00008 0.00008 1.92702 A24 1.89769 0.00003 -0.00001 0.00023 0.00022 1.89791 A25 1.89818 -0.00004 -0.00001 0.00006 0.00005 1.89823 D1 0.00001 0.00000 -0.00002 -0.00047 -0.00049 -0.00049 D2 3.14192 -0.00001 0.00000 -0.00081 -0.00081 3.14111 D3 3.14174 0.00000 -0.00001 -0.00016 -0.00017 3.14157 D4 0.00047 -0.00001 0.00001 -0.00050 -0.00049 -0.00001 D5 0.00018 -0.00001 0.00006 0.00082 0.00088 0.00106 D6 -3.14179 0.00000 0.00004 0.00121 0.00125 -3.14054 D7 2.73203 -0.00003 -0.00021 0.00072 0.00051 2.73254 D8 -0.40994 -0.00002 -0.00023 0.00111 0.00088 -0.40906 D9 0.00013 0.00000 0.00000 -0.00001 0.00000 0.00012 D10 3.14157 0.00000 -0.00001 -0.00032 -0.00033 3.14124 D11 3.14174 0.00000 0.00001 0.00006 0.00007 3.14181 D12 0.00000 0.00000 0.00000 -0.00025 -0.00026 -0.00026 D13 -0.00042 0.00002 -0.00007 -0.00049 -0.00056 -0.00098 D14 -2.72606 0.00004 0.00017 -0.00390 -0.00372 -2.72978 D15 3.14201 -0.00001 -0.00005 -0.00090 -0.00095 3.14107 D16 0.41637 0.00001 0.00019 -0.00430 -0.00411 0.41227 D17 -0.00043 0.00001 -0.00001 0.00041 0.00040 -0.00003 D18 3.14115 0.00001 -0.00001 0.00034 0.00033 3.14147 D19 3.14149 0.00000 0.00001 0.00023 0.00024 3.14173 D20 -0.00012 0.00000 0.00001 0.00016 0.00017 0.00005 D21 0.00049 -0.00002 0.00003 -0.00020 -0.00016 0.00033 D22 3.14136 0.00001 0.00001 0.00015 0.00017 3.14153 D23 3.14176 -0.00001 0.00001 -0.00002 -0.00001 3.14175 D24 -0.00055 0.00002 -0.00001 0.00033 0.00032 -0.00023 D25 1.76578 -0.00001 -0.00016 -0.03501 -0.03516 1.73062 D26 -1.66815 -0.00003 -0.00034 -0.03381 -0.03416 -1.70231 D27 -2.09145 0.00001 0.00021 0.00113 0.00134 -2.09010 D28 0.00061 -0.00001 0.00022 0.00099 0.00121 0.00182 D29 -4.19031 -0.00003 0.00020 0.00098 0.00118 -4.18913 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.058369 0.001800 NO RMS Displacement 0.014518 0.001200 NO Predicted change in Energy=-9.545726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.344375 0.149005 -0.073681 2 6 -1.307392 0.169386 1.359981 3 5 0.029695 -0.014802 -0.524369 4 1 -2.283899 0.246653 -0.603041 5 6 -0.112201 0.045787 2.103006 6 6 1.346716 -0.155092 0.079625 7 1 -2.249151 0.285551 1.894972 8 6 1.156254 -0.109123 1.499772 9 1 -0.171013 0.070908 3.187880 10 1 2.336974 -0.275125 -0.341792 11 1 2.034319 -0.198484 2.138210 12 6 0.177182 -0.066605 -3.343477 13 1 -0.679445 0.038537 -4.013035 14 1 0.027396 -0.953960 -2.716208 15 1 0.264255 0.843153 -2.736912 16 1 1.096893 -0.194640 -3.918777 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434284 0.000000 3 B 1.455343 2.317866 0.000000 4 H 1.082803 2.193854 2.329650 0.000000 5 C 2.503373 1.412744 2.631902 3.475531 0.000000 6 C 2.712554 2.964606 1.455690 3.716019 2.502571 7 H 2.170913 1.089321 3.337149 2.498558 2.160398 8 C 2.965726 2.483276 2.318443 4.047599 1.413105 9 H 3.467082 2.154592 3.718659 4.343530 1.086757 10 H 3.715387 4.046606 2.329085 4.657571 3.475411 11 H 4.053245 3.450797 3.337902 5.134162 2.160661 12 C 3.612919 4.937830 2.823438 3.696626 5.455323 13 H 3.996604 5.411168 3.560409 3.774341 6.142294 14 H 3.175096 4.433834 2.384571 3.353957 4.923799 15 H 3.187841 4.439433 2.384627 3.376730 4.919585 16 H 4.567564 5.811918 3.562759 4.755901 6.146672 6 7 8 9 10 6 C 0.000000 7 H 4.052149 0.000000 8 C 1.433599 3.450904 0.000000 9 H 3.466385 2.456896 2.154938 0.000000 10 H 1.082871 5.133226 2.193858 4.343768 0.000000 11 H 2.170819 4.317589 1.089306 2.457208 2.499577 12 C 3.618461 5.783810 4.941401 6.542076 3.703821 13 H 4.570852 6.117969 5.812283 7.218914 4.761847 14 H 3.193035 5.289805 4.445509 5.995662 3.381244 15 H 3.178222 5.299290 4.433055 5.990740 3.359063 16 H 4.006394 6.725048 5.419548 7.223757 3.786700 11 12 13 14 15 11 H 0.000000 12 C 5.789235 0.000000 13 H 6.727445 1.092325 0.000000 14 H 5.306963 1.096951 1.779448 0.000000 15 H 5.290081 1.096888 1.779457 1.812773 0.000000 16 H 6.129101 1.092351 1.794054 1.779484 1.779637 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.000498 -1.355093 -0.002742 2 6 1.429377 -1.242773 0.000900 3 5 -0.525786 0.002145 -0.003564 4 1 -0.477819 -2.327011 -0.004298 5 6 2.106104 -0.002659 0.002487 6 6 0.005409 1.357455 -0.002766 7 1 2.015220 -2.161145 0.002054 8 6 1.434224 1.240498 0.000773 9 1 3.192856 -0.004875 0.005063 10 1 -0.469658 2.330554 -0.003925 11 1 2.023840 2.156435 0.002030 12 6 -3.349217 0.001093 0.002527 13 1 -3.970702 -0.897034 0.019823 14 1 -2.733317 -0.013927 -0.905076 15 1 -2.729492 0.018425 0.907405 16 1 -3.974394 0.896728 -0.012329 ---------------------------------------------------------- Rotational constants (GHZ): 4.8245753 1.6458244 1.2371416 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9681816368 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.882D-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) = -256.537848970 A.U. after 17 cycles Convg = 0.3601D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14897109 words. Actual scratch disk usage= 13565440 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131770939D-01 E2= -0.7002529378D-01 alpha-beta T2 = 0.1878013930D+00 E2= -0.4474768746D+00 beta-beta T2 = 0.3131770939D-01 E2= -0.7002529378D-01 ANorm= 0.1118229320D+01 E2 = -0.5875274621D+00 EUMP2 = -0.25712537643176D+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= 5.80D-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 0.000024125 0.000036809 0.000241764 2 6 -0.000123994 -0.000039489 -0.000234223 3 5 0.000039911 -0.000030214 0.000048803 4 1 0.000021428 0.000017280 -0.000022881 5 6 0.000115179 -0.000004049 0.000050397 6 6 -0.000005181 0.000043448 -0.000240146 7 1 0.000025356 -0.000000156 0.000022223 8 6 -0.000110925 -0.000016290 0.000051956 9 1 0.000005863 0.000005342 -0.000015833 10 1 0.000000662 0.000003761 0.000066655 11 1 -0.000007866 0.000000864 -0.000001919 12 6 0.000016303 -0.000013249 -0.000024248 13 1 0.000004665 -0.000001734 0.000002247 14 1 0.000007052 -0.000006060 0.000030475 15 1 0.000006726 -0.000001967 0.000008301 16 1 -0.000019305 0.000005704 0.000016430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241764 RMS 0.000070396 Internal Forces: Max 0.000178208 RMS 0.000036204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 43 Trust test= 7.69D-01 RLast= 5.32D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00091 0.00184 0.00455 0.01573 Eigenvalues --- 0.02050 0.02061 0.02084 0.02091 0.02134 Eigenvalues --- 0.02155 0.02158 0.02225 0.02741 0.09777 Eigenvalues --- 0.10354 0.11166 0.14839 0.15371 0.16001 Eigenvalues --- 0.16009 0.16386 0.17109 0.18438 0.20140 Eigenvalues --- 0.21852 0.24188 0.35594 0.35829 0.35967 Eigenvalues --- 0.36275 0.36548 0.36660 0.36910 0.37228 Eigenvalues --- 0.37398 0.38062 0.38940 0.39773 0.41813 Eigenvalues --- 0.45234 0.613341000.000001000.000001000.00000 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=-5.84621626D-07. Quartic linear search produced a step of -0.18302. Iteration 1 RMS(Cart)= 0.00183805 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000065 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 2.71040 -0.00018 -0.00006 -0.00027 -0.00033 2.71008 R2 2.75020 0.00002 0.00004 -0.00001 0.00004 2.75024 R3 2.04620 -0.00001 0.00001 -0.00002 -0.00001 2.04619 R4 2.66970 0.00006 0.00003 0.00004 0.00008 2.66977 R5 2.75086 -0.00010 -0.00004 -0.00009 -0.00013 2.75072 R6 2.05852 -0.00001 0.00000 -0.00002 -0.00002 2.05850 R7 2.67038 -0.00007 -0.00006 -0.00002 -0.00009 2.67030 R8 2.70911 0.00005 0.00012 -0.00012 0.00000 2.70911 R9 2.05367 -0.00002 0.00001 -0.00005 -0.00004 2.05364 R10 2.04633 -0.00003 -0.00001 -0.00004 -0.00005 2.04628 R11 2.05849 -0.00001 0.00000 -0.00001 -0.00001 2.05848 R12 2.06419 -0.00001 0.00001 -0.00004 -0.00002 2.06417 R13 4.50619 -0.00002 0.00137 -0.00055 0.00083 4.50701 R14 2.07294 -0.00001 0.00001 -0.00005 -0.00004 2.07290 R15 2.07282 0.00000 0.00000 0.00010 0.00010 2.07292 R16 2.06424 -0.00003 0.00001 -0.00006 -0.00005 2.06420 A1 1.86168 0.00004 0.00007 0.00009 0.00016 1.86184 A2 2.10570 0.00001 0.00008 -0.00006 0.00002 2.10572 A3 2.31581 -0.00005 -0.00015 -0.00004 -0.00019 2.31562 A4 2.14872 -0.00003 -0.00006 0.00000 -0.00006 2.14866 A5 2.39878 0.00003 -0.00001 -0.00007 -0.00008 2.39871 A6 2.06024 0.00005 0.00004 0.00018 0.00022 2.06046 A7 2.07422 -0.00002 0.00002 -0.00017 -0.00016 2.07407 A8 2.14656 -0.00001 0.00001 -0.00008 -0.00007 2.14650 A9 1.86266 -0.00007 -0.00006 -0.00001 -0.00007 1.86259 A10 2.14796 0.00004 0.00004 0.00007 0.00012 2.14808 A11 2.06829 0.00001 -0.00001 0.00007 0.00006 2.06835 A12 2.06833 0.00000 0.00000 0.00001 0.00001 2.06834 A13 2.31389 0.00010 0.00012 0.00014 0.00026 2.31416 A14 2.10663 -0.00003 -0.00006 -0.00013 -0.00019 2.10644 A15 2.07414 -0.00002 0.00004 -0.00022 -0.00018 2.07397 A16 2.06108 -0.00002 -0.00009 0.00015 0.00006 2.06114 A17 1.90505 0.00003 -0.00209 0.00397 0.00188 1.90693 A18 1.92229 -0.00006 0.00203 -0.00441 -0.00238 1.91991 A19 1.89789 0.00000 0.00002 0.00023 0.00025 1.89814 A20 1.77919 -0.00001 -0.00151 -0.00016 -0.00167 1.77752 A21 1.89798 0.00001 -0.00002 0.00003 0.00000 1.89799 A22 1.94502 -0.00001 0.00007 -0.00008 -0.00001 1.94501 A23 1.92702 0.00000 -0.00001 0.00009 0.00007 1.92709 A24 1.89791 0.00000 -0.00004 0.00000 -0.00004 1.89787 A25 1.89823 0.00000 -0.00001 -0.00026 -0.00027 1.89796 D1 -0.00049 0.00001 0.00009 0.00035 0.00044 -0.00004 D2 3.14111 0.00000 0.00015 -0.00005 0.00010 3.14121 D3 3.14157 0.00000 0.00003 0.00012 0.00015 3.14172 D4 -0.00001 -0.00001 0.00009 -0.00028 -0.00020 -0.00021 D5 0.00106 -0.00002 -0.00016 -0.00058 -0.00074 0.00031 D6 -3.14054 -0.00001 -0.00023 -0.00012 -0.00034 -3.14089 D7 2.73254 -0.00004 -0.00009 -0.00305 -0.00315 2.72939 D8 -0.40906 -0.00003 -0.00016 -0.00258 -0.00275 -0.41180 D9 0.00012 -0.00001 0.00000 -0.00023 -0.00023 -0.00011 D10 3.14124 0.00000 0.00006 0.00001 0.00007 3.14131 D11 3.14181 -0.00001 -0.00001 -0.00025 -0.00026 3.14155 D12 -0.00026 0.00000 0.00005 -0.00001 0.00004 -0.00022 D13 -0.00098 0.00002 0.00010 0.00053 0.00063 -0.00035 D14 -2.72978 0.00003 0.00068 0.00171 0.00238 -2.72740 D15 3.14107 0.00000 0.00017 -0.00016 0.00001 3.14108 D16 0.41227 0.00001 0.00075 0.00101 0.00176 0.41403 D17 -0.00003 0.00000 -0.00007 0.00016 0.00009 0.00006 D18 3.14147 0.00000 -0.00006 0.00018 0.00012 3.14160 D19 3.14173 0.00000 -0.00004 0.00010 0.00006 3.14179 D20 0.00005 0.00000 -0.00003 0.00012 0.00009 0.00014 D21 0.00033 -0.00001 0.00003 -0.00024 -0.00021 0.00011 D22 3.14153 0.00001 -0.00003 0.00035 0.00032 3.14185 D23 3.14175 -0.00001 0.00000 -0.00018 -0.00018 3.14157 D24 -0.00023 0.00001 -0.00006 0.00041 0.00035 0.00012 D25 1.73062 0.00001 0.00643 -0.00639 0.00004 1.73066 D26 -1.70231 0.00001 0.00625 -0.00763 -0.00138 -1.70369 D27 -2.09010 0.00000 -0.00025 0.00181 0.00156 -2.08854 D28 0.00182 0.00001 -0.00022 0.00194 0.00172 0.00353 D29 -4.18913 0.00000 -0.00022 0.00157 0.00135 -4.18777 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004798 0.001800 NO RMS Displacement 0.001838 0.001200 NO Predicted change in Energy=-3.312054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.345813 0.151121 -0.073554 2 6 -1.308220 0.169536 1.359947 3 5 0.027969 -0.012428 -0.525280 4 1 -2.285557 0.249417 -0.602395 5 6 -0.112608 0.045121 2.102234 6 6 1.345280 -0.153158 0.077808 7 1 -2.249613 0.285066 1.895698 8 6 1.155464 -0.108990 1.498098 9 1 -0.170797 0.068969 3.187151 10 1 2.335373 -0.272939 -0.344007 11 1 2.033782 -0.199106 2.136077 12 6 0.177837 -0.067536 -3.343077 13 1 -0.678902 0.037510 -4.012486 14 1 0.028756 -0.955161 -2.716060 15 1 0.264664 0.842101 -2.736201 16 1 1.097581 -0.194769 -3.918456 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434111 0.000000 3 B 1.455363 2.317885 0.000000 4 H 1.082799 2.193707 2.329573 0.000000 5 C 2.503214 1.412783 2.631902 3.475408 0.000000 6 C 2.712467 2.964638 1.455620 3.715874 2.502610 7 H 2.170886 1.089310 3.337217 2.498606 2.160328 8 C 2.965491 2.483224 2.318325 4.047364 1.413060 9 H 3.466930 2.154650 3.718639 4.343434 1.086737 10 H 3.715387 4.046605 2.329129 4.657533 3.475323 11 H 4.052997 3.450688 3.337807 5.133915 2.160505 12 C 3.613738 4.937915 2.822317 3.698663 5.454215 13 H 3.996607 5.410777 3.558478 3.775576 6.140892 14 H 3.177443 4.434668 2.385008 3.357773 4.923059 15 H 3.187598 4.439001 2.382103 3.377577 4.918126 16 H 4.568708 5.812240 3.562438 4.758066 6.145797 6 7 8 9 10 6 C 0.000000 7 H 4.052163 0.000000 8 C 1.433599 3.450785 0.000000 9 H 3.466388 2.456831 2.154887 0.000000 10 H 1.082847 5.133200 2.193722 4.343600 0.000000 11 H 2.170856 4.317368 1.089302 2.456988 2.499445 12 C 3.615619 5.784601 4.939074 6.540952 3.700212 13 H 4.567732 6.118420 5.809725 7.217613 4.758148 14 H 3.190947 5.291261 4.443491 5.994711 3.378246 15 H 3.174416 5.299657 4.430281 5.989445 3.354659 16 H 4.004149 6.725945 5.417543 7.222741 3.783507 11 12 13 14 15 11 H 0.000000 12 C 5.786446 0.000000 13 H 6.724542 1.092312 0.000000 14 H 5.304241 1.096929 1.779578 0.000000 15 H 5.287057 1.096940 1.779491 1.812791 0.000000 16 H 6.126488 1.092327 1.794069 1.779421 1.779489 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 0.001176 1.355960 0.001321 2 6 1.430742 1.241882 -0.000417 3 5 -0.526022 -0.000559 0.001838 4 1 -0.474961 2.328455 0.002297 5 6 2.105877 0.000854 -0.001290 6 6 0.003349 -1.356507 0.001386 7 1 2.017916 2.159391 -0.000921 8 6 1.432314 -1.241342 -0.000403 9 1 3.192613 0.001590 -0.002650 10 1 -0.472742 -2.329078 0.002259 11 1 2.020837 -2.157976 -0.000973 12 6 -3.348338 -0.000451 -0.001272 13 1 -3.969078 0.898178 -0.018433 14 1 -2.732741 0.013410 0.906528 15 1 -2.728287 -0.017941 -0.905986 16 1 -3.974170 -0.895613 0.012734 ---------------------------------------------------------- Rotational constants (GHZ): 4.8248396 1.6464983 1.2375374 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9862790697 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.882D-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) = -256.537853926 A.U. after 14 cycles Convg = 0.9349D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14897109 words. Actual scratch disk usage= 13565440 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131695758D-01 E2= -0.7002584244D-01 alpha-beta T2 = 0.1877927559D+00 E2= -0.4474713077D+00 beta-beta T2 = 0.3131695758D-01 E2= -0.7002584244D-01 ANorm= 0.1118224786D+01 E2 = -0.5875229925D+00 EUMP2 = -0.25712537691848D+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= 7.78D-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 -0.000006866 -0.000000625 0.000143975 2 6 -0.000088592 -0.000006333 -0.000125427 3 5 0.000044992 -0.000006767 0.000025057 4 1 0.000013459 0.000015973 -0.000025280 5 6 0.000091495 -0.000005268 0.000019907 6 6 0.000007070 0.000002024 -0.000185225 7 1 0.000008499 0.000001538 0.000009916 8 6 -0.000086044 -0.000006224 0.000089379 9 1 0.000000374 -0.000000307 -0.000003977 10 1 0.000007407 0.000011309 0.000040945 11 1 0.000006800 0.000001595 -0.000010822 12 6 0.000009623 -0.000003134 -0.000002923 13 1 0.000002922 -0.000003593 0.000002843 14 1 -0.000004033 -0.000003654 0.000019382 15 1 -0.000002852 0.000000485 0.000000134 16 1 -0.000004254 0.000002980 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185225 RMS 0.000047775 Internal Forces: Max 0.000092141 RMS 0.000023212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 43 44 Trust test= 1.47D+00 RLast= 7.10D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00095 0.00185 0.00422 0.01648 Eigenvalues --- 0.01859 0.02057 0.02070 0.02093 0.02118 Eigenvalues --- 0.02153 0.02158 0.02304 0.02749 0.09801 Eigenvalues --- 0.10342 0.11094 0.12351 0.15579 0.16002 Eigenvalues --- 0.16016 0.16549 0.17219 0.18455 0.20175 Eigenvalues --- 0.20522 0.24271 0.35204 0.35738 0.35895 Eigenvalues --- 0.36281 0.36398 0.36549 0.36665 0.36995 Eigenvalues --- 0.37232 0.37544 0.38104 0.39499 0.41627 Eigenvalues --- 0.45073 0.627291000.000001000.000001000.00000 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=-3.22976578D-07. Quartic linear search produced a step of 0.56017. Iteration 1 RMS(Cart)= 0.00306822 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000031 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 2.71008 -0.00009 -0.00018 -0.00023 -0.00041 2.70967 R2 2.75024 0.00003 0.00002 0.00009 0.00011 2.75035 R3 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R4 2.66977 0.00006 0.00004 0.00011 0.00015 2.66993 R5 2.75072 -0.00005 -0.00007 -0.00010 -0.00018 2.75055 R6 2.05850 0.00000 -0.00001 -0.00001 -0.00002 2.05848 R7 2.67030 -0.00004 -0.00005 -0.00009 -0.00014 2.67016 R8 2.70911 0.00007 0.00000 0.00015 0.00015 2.70926 R9 2.05364 0.00000 -0.00002 -0.00001 -0.00003 2.05361 R10 2.04628 -0.00001 -0.00003 -0.00002 -0.00005 2.04624 R11 2.05848 0.00000 0.00000 0.00000 -0.00001 2.05847 R12 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R13 4.50701 -0.00002 0.00046 -0.00613 -0.00567 4.50135 R14 2.07290 0.00000 -0.00002 0.00006 0.00003 2.07293 R15 2.07292 0.00000 0.00006 -0.00005 0.00001 2.07293 R16 2.06420 -0.00001 -0.00003 -0.00003 -0.00006 2.06414 A1 1.86184 0.00003 0.00009 0.00017 0.00026 1.86210 A2 2.10572 0.00001 0.00001 0.00012 0.00013 2.10585 A3 2.31562 -0.00004 -0.00010 -0.00028 -0.00039 2.31523 A4 2.14866 -0.00002 -0.00003 -0.00012 -0.00016 2.14850 A5 2.39871 0.00002 -0.00004 -0.00002 -0.00006 2.39864 A6 2.06046 0.00003 0.00012 0.00015 0.00027 2.06072 A7 2.07407 0.00000 -0.00009 -0.00002 -0.00011 2.07396 A8 2.14650 0.00000 -0.00004 0.00000 -0.00004 2.14646 A9 1.86259 -0.00005 -0.00004 -0.00013 -0.00017 1.86242 A10 2.14808 0.00002 0.00006 0.00011 0.00017 2.14825 A11 2.06835 0.00000 0.00003 0.00000 0.00003 2.06838 A12 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 A13 2.31416 0.00007 0.00015 0.00028 0.00043 2.31458 A14 2.10644 -0.00002 -0.00011 -0.00015 -0.00026 2.10618 A15 2.07397 0.00000 -0.00010 0.00002 -0.00008 2.07389 A16 2.06114 -0.00002 0.00004 -0.00013 -0.00009 2.06105 A17 1.90693 0.00000 0.00105 0.00100 0.00205 1.90898 A18 1.91991 -0.00002 -0.00133 -0.00078 -0.00212 1.91779 A19 1.89814 -0.00001 0.00014 -0.00027 -0.00013 1.89801 A20 1.77752 0.00000 -0.00093 0.00236 0.00143 1.77894 A21 1.89799 0.00000 0.00000 -0.00003 -0.00003 1.89796 A22 1.94501 0.00000 -0.00001 0.00000 -0.00001 1.94500 A23 1.92709 0.00000 0.00004 0.00003 0.00007 1.92716 A24 1.89787 0.00001 -0.00002 0.00008 0.00006 1.89793 A25 1.89796 0.00000 -0.00015 0.00020 0.00005 1.89801 D1 -0.00004 0.00000 0.00025 0.00001 0.00026 0.00022 D2 3.14121 0.00000 0.00006 0.00005 0.00010 3.14131 D3 3.14172 0.00000 0.00008 -0.00005 0.00003 3.14175 D4 -0.00021 0.00000 -0.00011 -0.00002 -0.00013 -0.00034 D5 0.00031 -0.00001 -0.00042 -0.00022 -0.00063 -0.00032 D6 -3.14089 -0.00001 -0.00019 -0.00026 -0.00045 -3.14133 D7 2.72939 -0.00002 -0.00176 0.00037 -0.00140 2.72800 D8 -0.41180 -0.00002 -0.00154 0.00033 -0.00121 -0.41301 D9 -0.00011 0.00000 -0.00013 0.00003 -0.00010 -0.00020 D10 3.14131 0.00000 0.00004 0.00010 0.00013 3.14145 D11 3.14155 0.00000 -0.00014 0.00001 -0.00014 3.14141 D12 -0.00022 0.00000 0.00002 0.00007 0.00010 -0.00012 D13 -0.00035 0.00001 0.00036 0.00031 0.00066 0.00031 D14 -2.72740 0.00001 0.00134 -0.00056 0.00077 -2.72662 D15 3.14108 0.00001 0.00001 0.00026 0.00027 3.14134 D16 0.41403 0.00001 0.00099 -0.00061 0.00038 0.41440 D17 0.00006 0.00000 0.00005 0.00008 0.00013 0.00020 D18 3.14160 0.00000 0.00007 0.00010 0.00017 3.14177 D19 3.14179 0.00000 0.00003 -0.00011 -0.00008 3.14171 D20 0.00014 0.00000 0.00005 -0.00009 -0.00004 0.00010 D21 0.00011 0.00000 -0.00012 -0.00020 -0.00032 -0.00020 D22 3.14185 0.00000 0.00018 -0.00016 0.00002 3.14187 D23 3.14157 0.00000 -0.00010 -0.00001 -0.00011 3.14146 D24 0.00012 0.00000 0.00020 0.00003 0.00023 0.00035 D25 1.73066 0.00000 0.00002 -0.00151 -0.00149 1.72917 D26 -1.70369 0.00000 -0.00077 -0.00103 -0.00180 -1.70549 D27 -2.08854 0.00000 0.00088 -0.00565 -0.00477 -2.09331 D28 0.00353 -0.00001 0.00096 -0.00586 -0.00490 -0.00136 D29 -4.18777 0.00000 0.00076 -0.00556 -0.00481 -4.19258 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011885 0.001800 NO RMS Displacement 0.003069 0.001200 NO Predicted change in Energy=-2.207579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.346166 0.152299 -0.072920 2 6 -1.308013 0.169689 1.360361 3 5 0.027258 -0.011952 -0.525663 4 1 -2.285993 0.251501 -0.601450 5 6 -0.111988 0.044159 2.101949 6 6 1.344799 -0.153465 0.076512 7 1 -2.248965 0.285500 1.896806 8 6 1.155578 -0.110233 1.496993 9 1 -0.169525 0.067380 3.186898 10 1 2.334734 -0.273537 -0.345527 11 1 2.034181 -0.201141 2.134457 12 6 0.178587 -0.068034 -3.341889 13 1 -0.675866 0.031274 -4.015078 14 1 0.030893 -0.954706 -2.713166 15 1 0.258639 0.843580 -2.737040 16 1 1.101277 -0.192524 -3.913077 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433894 0.000000 3 B 1.455420 2.317979 0.000000 4 H 1.082802 2.193591 2.329438 0.000000 5 C 2.502987 1.412865 2.631897 3.475293 0.000000 6 C 2.712400 2.964812 1.455526 3.715681 2.502734 7 H 2.170854 1.089300 3.337367 2.498762 2.160324 8 C 2.965176 2.483205 2.318168 4.047064 1.412986 9 H 3.466713 2.154729 3.718619 4.343376 1.086721 10 H 3.715464 4.046741 2.329232 4.657497 3.475272 11 H 4.052676 3.450653 3.337630 5.133613 2.160386 12 C 3.613804 4.937373 2.820847 3.699495 5.452742 13 H 4.000570 5.414250 3.559813 3.780722 6.142975 14 H 3.176894 4.432895 2.382009 3.358905 4.919703 15 H 3.186033 4.438156 2.382364 3.374382 4.918562 16 H 4.566802 5.809046 3.558187 4.757901 6.140730 6 7 8 9 10 6 C 0.000000 7 H 4.052320 0.000000 8 C 1.433681 3.450705 0.000000 9 H 3.466475 2.456824 2.154814 0.000000 10 H 1.082822 5.133310 2.193617 4.343450 0.000000 11 H 2.170866 4.317249 1.089298 2.456839 2.499178 12 C 3.612868 5.784628 4.936706 6.539463 3.697213 13 H 4.567091 6.122878 5.810089 7.219843 4.756283 14 H 3.186007 5.290340 4.438861 5.991292 3.373039 15 H 3.176463 5.298307 4.431850 5.989896 3.358192 16 H 3.997204 6.723642 5.410968 7.217487 3.775631 11 12 13 14 15 11 H 0.000000 12 C 5.783711 0.000000 13 H 6.724221 1.092308 0.000000 14 H 5.299102 1.096948 1.779505 0.000000 15 H 5.289185 1.096946 1.779472 1.812808 0.000000 16 H 6.119073 1.092295 1.794081 1.779446 1.779497 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.002387 1.356543 -0.000737 2 6 -1.431640 1.241279 0.000228 3 5 0.526324 0.000552 -0.001269 4 1 0.473057 2.329381 -0.001405 5 6 -2.105572 -0.000496 0.000793 6 6 -0.001606 -1.355857 -0.000760 7 1 -2.019828 2.158126 0.000591 8 6 -1.430753 -1.241926 0.000216 9 1 -3.192293 -0.000880 0.001692 10 1 0.475066 -2.328116 -0.001437 11 1 -2.018391 -2.159122 0.000593 12 6 3.347170 0.000060 0.000789 13 1 3.971591 0.896223 0.012016 14 1 2.729845 0.011827 -0.905889 15 1 2.728819 -0.010103 0.906785 16 1 3.969247 -0.897724 -0.009771 ---------------------------------------------------------- Rotational constants (GHZ): 4.8249996 1.6473801 1.2380457 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.0075415571 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.881D-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) = -256.537853378 A.U. after 14 cycles Convg = 0.9823D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14897109 words. Actual scratch disk usage= 13565440 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131686614D-01 E2= -0.7002732407D-01 alpha-beta T2 = 0.1877868890D+00 E2= -0.4474691578D+00 beta-beta T2 = 0.3131686614D-01 E2= -0.7002732407D-01 ANorm= 0.1118222080D+01 E2 = -0.5875238059D+00 EUMP2 = -0.25712537718348D+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= 7.96D-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 -0.000020111 -0.000023399 0.000030684 2 6 -0.000033918 0.000009398 -0.000008732 3 5 0.000020451 0.000019759 0.000000179 4 1 0.000003455 0.000014254 -0.000018877 5 6 0.000041077 -0.000004821 -0.000002540 6 6 0.000016636 -0.000029642 -0.000095349 7 1 -0.000004671 0.000001092 0.000001138 8 6 -0.000041500 0.000009957 0.000079149 9 1 -0.000002620 -0.000003764 0.000006194 10 1 0.000009676 0.000012703 0.000011476 11 1 0.000012857 -0.000000451 -0.000009625 12 6 0.000003639 0.000015964 0.000011814 13 1 -0.000003246 -0.000003626 0.000001147 14 1 -0.000004061 -0.000012977 0.000005638 15 1 -0.000004675 -0.000001023 -0.000004462 16 1 0.000007010 -0.000003425 -0.000007834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095349 RMS 0.000023355 Internal Forces: Max 0.000066445 RMS 0.000011984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 43 44 45 Trust test= 1.20D+00 RLast= 1.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00085 0.00179 0.00420 0.01640 Eigenvalues --- 0.01854 0.02061 0.02071 0.02093 0.02118 Eigenvalues --- 0.02153 0.02159 0.02534 0.02778 0.09852 Eigenvalues --- 0.10294 0.10622 0.11588 0.15573 0.16004 Eigenvalues --- 0.16017 0.16647 0.17244 0.18433 0.20129 Eigenvalues --- 0.20315 0.24454 0.34766 0.35686 0.35896 Eigenvalues --- 0.36217 0.36296 0.36550 0.36670 0.36978 Eigenvalues --- 0.37230 0.37508 0.38096 0.39478 0.42164 Eigenvalues --- 0.45019 0.647351000.000001000.000001000.00000 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=-1.54420038D-07. Quartic linear search produced a step of 0.53267. Iteration 1 RMS(Cart)= 0.00651824 RMS(Int)= 0.00004600 Iteration 2 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000078 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 2.70967 0.00000 -0.00022 0.00007 -0.00015 2.70952 R2 2.75035 0.00002 0.00006 0.00000 0.00006 2.75041 R3 2.04620 0.00001 0.00000 0.00001 0.00001 2.04621 R4 2.66993 0.00003 0.00008 -0.00002 0.00006 2.66999 R5 2.75055 0.00000 -0.00009 0.00002 -0.00007 2.75047 R6 2.05848 0.00000 -0.00001 0.00000 -0.00001 2.05847 R7 2.67016 -0.00001 -0.00007 0.00000 -0.00007 2.67008 R8 2.70926 0.00007 0.00008 0.00004 0.00012 2.70938 R9 2.05361 0.00001 -0.00002 0.00001 0.00000 2.05360 R10 2.04624 0.00000 -0.00003 0.00001 -0.00001 2.04622 R11 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R12 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R13 4.50135 0.00000 -0.00302 0.00139 -0.00163 4.49971 R14 2.07293 0.00001 0.00002 -0.00002 0.00000 2.07293 R15 2.07293 0.00000 0.00001 0.00001 0.00002 2.07295 R16 2.06414 0.00001 -0.00003 0.00002 -0.00001 2.06413 A1 1.86210 0.00001 0.00014 -0.00002 0.00011 1.86221 A2 2.10585 0.00001 0.00007 0.00003 0.00010 2.10595 A3 2.31523 -0.00002 -0.00021 -0.00001 -0.00022 2.31502 A4 2.14850 -0.00001 -0.00008 -0.00001 -0.00009 2.14841 A5 2.39864 0.00001 -0.00003 0.00003 -0.00001 2.39864 A6 2.06072 0.00000 0.00014 -0.00006 0.00009 2.06081 A7 2.07396 0.00001 -0.00006 0.00006 0.00001 2.07396 A8 2.14646 0.00000 -0.00002 0.00003 0.00001 2.14647 A9 1.86242 -0.00002 -0.00009 -0.00001 -0.00010 1.86232 A10 2.14825 0.00001 0.00009 -0.00002 0.00007 2.14832 A11 2.06838 0.00000 0.00002 -0.00002 0.00000 2.06838 A12 2.06835 0.00000 0.00001 -0.00001 -0.00001 2.06834 A13 2.31458 0.00002 0.00023 -0.00003 0.00020 2.31479 A14 2.10618 0.00000 -0.00014 0.00004 -0.00010 2.10608 A15 2.07389 0.00001 -0.00004 0.00007 0.00003 2.07392 A16 2.06105 -0.00002 -0.00005 -0.00006 -0.00011 2.06094 A17 1.90898 -0.00001 0.00109 0.00510 0.00620 1.91518 A18 1.91779 -0.00001 -0.00113 -0.00539 -0.00651 1.91128 A19 1.89801 -0.00001 -0.00007 0.00005 -0.00002 1.89798 A20 1.77894 0.00000 0.00076 -0.00078 -0.00003 1.77892 A21 1.89796 0.00000 -0.00002 -0.00001 -0.00003 1.89793 A22 1.94500 0.00001 0.00000 0.00003 0.00003 1.94503 A23 1.92716 0.00000 0.00004 -0.00004 0.00000 1.92715 A24 1.89793 0.00000 0.00003 0.00003 0.00006 1.89799 A25 1.89801 0.00000 0.00002 -0.00005 -0.00003 1.89798 D1 0.00022 0.00000 0.00014 -0.00018 -0.00004 0.00018 D2 3.14131 0.00000 0.00005 0.00012 0.00017 3.14149 D3 3.14175 0.00000 0.00002 -0.00012 -0.00011 3.14165 D4 -0.00034 0.00000 -0.00007 0.00017 0.00010 -0.00023 D5 -0.00032 0.00000 -0.00034 0.00034 0.00000 -0.00032 D6 -3.14133 0.00000 -0.00024 -0.00001 -0.00025 -3.14158 D7 2.72800 0.00000 -0.00074 -0.00141 -0.00215 2.72585 D8 -0.41301 -0.00001 -0.00064 -0.00176 -0.00240 -0.41541 D9 -0.00020 0.00000 -0.00005 0.00013 0.00008 -0.00013 D10 3.14145 0.00000 0.00007 0.00007 0.00014 3.14159 D11 3.14141 0.00000 -0.00007 0.00012 0.00004 3.14146 D12 -0.00012 0.00000 0.00005 0.00006 0.00011 -0.00001 D13 0.00031 0.00000 0.00035 -0.00035 0.00000 0.00032 D14 -2.72662 0.00000 0.00041 -0.00024 0.00016 -2.72646 D15 3.14134 0.00000 0.00014 0.00003 0.00018 3.14152 D16 0.41440 0.00001 0.00020 0.00014 0.00034 0.41474 D17 0.00020 0.00000 0.00007 -0.00014 -0.00007 0.00013 D18 3.14177 0.00000 0.00009 -0.00013 -0.00004 3.14173 D19 3.14171 0.00000 -0.00004 -0.00005 -0.00009 3.14163 D20 0.00010 0.00000 -0.00002 -0.00003 -0.00006 0.00004 D21 -0.00020 0.00000 -0.00017 0.00020 0.00003 -0.00017 D22 3.14187 0.00000 0.00001 -0.00013 -0.00012 3.14175 D23 3.14146 0.00000 -0.00006 0.00011 0.00005 3.14151 D24 0.00035 0.00000 0.00012 -0.00022 -0.00010 0.00025 D25 1.72917 0.00000 -0.00079 -0.01310 -0.01389 1.71528 D26 -1.70549 0.00000 -0.00096 -0.01371 -0.01467 -1.72016 D27 -2.09331 0.00000 -0.00254 0.00116 -0.00138 -2.09469 D28 -0.00136 -0.00001 -0.00261 0.00119 -0.00142 -0.00278 D29 -4.19258 0.00000 -0.00256 0.00117 -0.00140 -4.19398 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.026707 0.001800 NO RMS Displacement 0.006520 0.001200 NO Predicted change in Energy=-1.217748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.345875 0.155283 -0.072724 2 6 -1.307674 0.171727 1.360489 3 5 0.027229 -0.011118 -0.525755 4 1 -2.285461 0.256659 -0.601282 5 6 -0.111769 0.043570 2.101888 6 6 1.344556 -0.155337 0.076156 7 1 -2.248349 0.288971 1.897099 8 6 1.155433 -0.112646 1.496731 9 1 -0.169159 0.066178 3.186856 10 1 2.334321 -0.276764 -0.345875 11 1 2.033958 -0.205464 2.134025 12 6 0.178815 -0.068478 -3.341118 13 1 -0.676397 0.017060 -4.015223 14 1 0.043762 -0.956317 -2.711203 15 1 0.244672 0.845156 -2.737586 16 1 1.103786 -0.179987 -3.911284 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433816 0.000000 3 B 1.455453 2.318041 0.000000 4 H 1.082807 2.193587 2.329365 0.000000 5 C 2.502885 1.412900 2.631885 3.475265 0.000000 6 C 2.712392 2.964929 1.455489 3.715600 2.502806 7 H 2.170837 1.089296 3.337444 2.498865 2.160355 8 C 2.965050 2.483209 2.318103 4.046949 1.412947 9 H 3.466622 2.154757 3.718605 4.343387 1.086720 10 H 3.715524 4.046844 2.329291 4.657483 3.475271 11 H 4.052548 3.450671 3.337538 5.133501 2.160369 12 C 3.613468 4.936846 2.820024 3.699334 5.451908 13 H 4.001326 5.414860 3.559813 3.781731 6.143171 14 H 3.182502 4.435936 2.381146 3.368732 4.918313 15 H 3.179191 4.433678 2.381739 3.363286 4.918343 16 H 4.565938 5.807791 3.556585 4.757496 6.138875 6 7 8 9 10 6 C 0.000000 7 H 4.052432 0.000000 8 C 1.433744 3.450699 0.000000 9 H 3.466534 2.456856 2.154772 0.000000 10 H 1.082815 5.133405 2.193606 4.343409 0.000000 11 H 2.170854 4.317262 1.089295 2.456820 2.499040 12 C 3.611683 5.784272 4.935637 6.538628 3.696088 13 H 4.566548 6.123767 5.809825 7.220086 4.755509 14 H 3.178522 5.295371 4.433317 5.989819 3.362027 15 H 3.182432 5.291956 4.435799 5.989748 3.368325 16 H 3.994779 6.722651 5.408681 7.215579 3.773026 11 12 13 14 15 11 H 0.000000 12 C 5.782517 0.000000 13 H 6.723748 1.092302 0.000000 14 H 5.291586 1.096946 1.779483 0.000000 15 H 5.295086 1.096957 1.779457 1.812833 0.000000 16 H 6.116504 1.092289 1.794069 1.779476 1.779484 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.002692 1.356700 -0.000223 2 6 -1.431843 1.241124 0.000052 3 5 0.526486 0.000856 -0.000479 4 1 0.472638 2.329599 -0.000477 5 6 -2.105398 -0.000894 0.000262 6 6 -0.000984 -1.355692 -0.000209 7 1 -2.020314 2.157785 0.000220 8 6 -1.430221 -1.242085 0.000068 9 1 -3.192118 -0.001617 0.000596 10 1 0.475809 -2.327883 -0.000500 11 1 -2.017551 -2.159476 0.000219 12 6 3.346510 0.000237 0.000260 13 1 3.971988 0.895715 -0.003904 14 1 2.728672 -0.002447 -0.906140 15 1 2.728696 0.006030 0.906674 16 1 3.967524 -0.898329 0.004453 ---------------------------------------------------------- Rotational constants (GHZ): 4.8250076 1.6478687 1.2383221 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.0180843934 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.881D-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) = -256.537849374 A.U. after 10 cycles Convg = 0.6536D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14897109 words. Actual scratch disk usage= 13565440 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131729557D-01 E2= -0.7002856121D-01 alpha-beta T2 = 0.1877866277D+00 E2= -0.4474707677D+00 beta-beta T2 = 0.3131729557D-01 E2= -0.7002856121D-01 ANorm= 0.1118222348D+01 E2 = -0.5875278901D+00 EUMP2 = -0.25712537726386D+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= 5.65D-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 -0.000015867 -0.000017682 -0.000010641 2 6 -0.000013310 0.000010947 0.000018616 3 5 0.000008734 0.000015352 -0.000010028 4 1 -0.000002076 0.000006403 -0.000010837 5 6 0.000017270 -0.000002643 0.000003380 6 6 0.000013169 -0.000023229 -0.000043499 7 1 -0.000007017 -0.000000173 0.000001865 8 6 -0.000013839 0.000010116 0.000048116 9 1 -0.000003140 -0.000002696 0.000007409 10 1 0.000007472 0.000007591 0.000000867 11 1 0.000010578 -0.000002048 -0.000002550 12 6 0.000004955 0.000020178 0.000009331 13 1 -0.000009739 -0.000005762 0.000000250 14 1 -0.000008459 -0.000013566 -0.000000620 15 1 0.000000700 -0.000000500 -0.000004639 16 1 0.000010568 -0.000002288 -0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048116 RMS 0.000013602 Internal Forces: Max 0.000048367 RMS 0.000009204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 43 44 45 46 Trust test= 6.60D-01 RLast= 2.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00088 0.00174 0.00363 0.01639 Eigenvalues --- 0.01855 0.02062 0.02073 0.02092 0.02118 Eigenvalues --- 0.02152 0.02159 0.02512 0.02776 0.09819 Eigenvalues --- 0.10165 0.10406 0.11521 0.15472 0.16004 Eigenvalues --- 0.16015 0.16575 0.17152 0.18355 0.20087 Eigenvalues --- 0.20337 0.24364 0.34770 0.35670 0.35889 Eigenvalues --- 0.36134 0.36302 0.36550 0.36675 0.36943 Eigenvalues --- 0.37230 0.37506 0.38089 0.39471 0.42134 Eigenvalues --- 0.44977 0.644981000.000001000.000001000.00000 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=-4.39485830D-08. Quartic linear search produced a step of -0.16360. Iteration 1 RMS(Cart)= 0.00215793 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000018 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 2.70952 0.00003 0.00002 -0.00003 0.00000 2.70952 R2 2.75041 0.00002 -0.00001 0.00004 0.00003 2.75044 R3 2.04621 0.00001 0.00000 0.00001 0.00001 2.04622 R4 2.66999 0.00002 -0.00001 0.00005 0.00004 2.67003 R5 2.75047 0.00001 0.00001 -0.00002 -0.00001 2.75046 R6 2.05847 0.00001 0.00000 0.00001 0.00001 2.05848 R7 2.67008 0.00001 0.00001 -0.00002 -0.00001 2.67007 R8 2.70938 0.00005 -0.00002 0.00010 0.00008 2.70946 R9 2.05360 0.00001 0.00000 0.00001 0.00001 2.05361 R10 2.04622 0.00001 0.00000 0.00000 0.00000 2.04623 R11 2.05847 0.00001 0.00000 0.00001 0.00001 2.05848 R12 2.06415 0.00001 0.00000 0.00000 0.00000 2.06415 R13 4.49971 0.00000 0.00027 -0.00011 0.00016 4.49987 R14 2.07293 0.00001 0.00000 0.00000 0.00000 2.07293 R15 2.07295 0.00000 0.00000 0.00001 0.00001 2.07295 R16 2.06413 0.00001 0.00000 0.00002 0.00002 2.06415 A1 1.86221 0.00000 -0.00002 0.00005 0.00003 1.86224 A2 2.10595 0.00001 -0.00002 0.00005 0.00004 2.10599 A3 2.31502 -0.00001 0.00004 -0.00010 -0.00007 2.31495 A4 2.14841 0.00000 0.00002 -0.00005 -0.00003 2.14838 A5 2.39864 0.00000 0.00000 0.00001 0.00001 2.39865 A6 2.06081 0.00000 -0.00001 0.00003 0.00002 2.06083 A7 2.07396 0.00000 0.00000 0.00001 0.00001 2.07397 A8 2.14647 0.00000 0.00000 0.00001 0.00000 2.14647 A9 1.86232 0.00000 0.00002 -0.00005 -0.00004 1.86228 A10 2.14832 0.00000 -0.00001 0.00004 0.00003 2.14835 A11 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06837 A12 2.06834 0.00000 0.00000 0.00001 0.00001 2.06834 A13 2.31479 0.00001 -0.00003 0.00011 0.00007 2.31486 A14 2.10608 0.00000 0.00002 -0.00005 -0.00003 2.10605 A15 2.07392 0.00001 -0.00001 0.00004 0.00003 2.07395 A16 2.06094 -0.00001 0.00002 -0.00007 -0.00006 2.06089 A17 1.91518 -0.00001 -0.00101 -0.00104 -0.00205 1.91313 A18 1.91128 0.00001 0.00107 0.00082 0.00188 1.91316 A19 1.89798 -0.00002 0.00000 -0.00001 0.00000 1.89798 A20 1.77892 0.00001 0.00000 0.00007 0.00007 1.77899 A21 1.89793 0.00000 0.00000 -0.00001 -0.00001 1.89792 A22 1.94503 0.00001 0.00000 0.00002 0.00001 1.94504 A23 1.92715 0.00000 0.00000 0.00001 0.00001 1.92716 A24 1.89799 0.00000 -0.00001 0.00000 -0.00001 1.89798 A25 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 D1 0.00018 0.00000 0.00001 -0.00010 -0.00010 0.00008 D2 3.14149 0.00000 -0.00003 0.00013 0.00010 3.14159 D3 3.14165 0.00000 0.00002 -0.00005 -0.00003 3.14161 D4 -0.00023 0.00000 -0.00002 0.00018 0.00016 -0.00007 D5 -0.00032 0.00000 0.00000 0.00012 0.00012 -0.00019 D6 -3.14158 0.00000 0.00004 -0.00015 -0.00011 -3.14168 D7 2.72585 0.00000 0.00035 -0.00050 -0.00014 2.72570 D8 -0.41541 0.00000 0.00039 -0.00077 -0.00037 -0.41579 D9 -0.00013 0.00000 -0.00001 0.00009 0.00008 -0.00005 D10 3.14159 0.00000 -0.00002 0.00004 0.00002 3.14161 D11 3.14146 0.00000 -0.00001 0.00009 0.00008 3.14154 D12 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D13 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00021 D14 -2.72646 0.00000 -0.00003 0.00081 0.00078 -2.72568 D15 3.14152 0.00000 -0.00003 0.00008 0.00005 3.14157 D16 0.41474 0.00001 -0.00006 0.00099 0.00093 0.41568 D17 0.00013 0.00000 0.00001 -0.00006 -0.00005 0.00007 D18 3.14173 0.00000 0.00001 -0.00006 -0.00005 3.14167 D19 3.14163 0.00000 0.00001 -0.00005 -0.00003 3.14159 D20 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D21 -0.00017 0.00000 0.00000 0.00006 0.00005 -0.00012 D22 3.14175 0.00000 0.00002 -0.00010 -0.00008 3.14167 D23 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14154 D24 0.00025 0.00000 0.00002 -0.00012 -0.00010 0.00015 D25 1.71528 0.00000 0.00227 0.00121 0.00349 1.71876 D26 -1.72016 0.00000 0.00240 0.00070 0.00310 -1.71706 D27 -2.09469 0.00000 0.00023 0.00179 0.00202 -2.09267 D28 -0.00278 0.00000 0.00023 0.00179 0.00202 -0.00076 D29 -4.19398 0.00000 0.00023 0.00179 0.00202 -4.19196 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009419 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-2.517464D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.345491 0.154695 -0.072907 2 6 -1.307734 0.170931 1.360319 3 5 0.027855 -0.010796 -0.525595 4 1 -2.284941 0.255760 -0.601774 5 6 -0.111950 0.043267 2.102036 6 6 1.345093 -0.154431 0.076640 7 1 -2.248632 0.287542 1.896683 8 6 1.155506 -0.112103 1.497207 9 1 -0.169668 0.065594 3.186997 10 1 2.335079 -0.275136 -0.345079 11 1 2.033927 -0.204549 2.134704 12 6 0.178566 -0.068716 -3.341139 13 1 -0.677521 0.020818 -4.013615 14 1 0.040684 -0.956057 -2.711132 15 1 0.249693 0.844506 -2.737575 16 1 1.101958 -0.184310 -3.913068 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433815 0.000000 3 B 1.455470 2.318080 0.000000 4 H 1.082812 2.193613 2.329352 0.000000 5 C 2.502881 1.412919 2.631903 3.475289 0.000000 6 C 2.712409 2.964992 1.455483 3.715595 2.502855 7 H 2.170852 1.089300 3.337489 2.498923 2.160382 8 C 2.965033 2.483223 2.318100 4.046939 1.412941 9 H 3.466622 2.154771 3.718627 4.343423 1.086724 10 H 3.715565 4.046905 2.329323 4.657503 3.475299 11 H 4.052538 3.450703 3.337522 5.133499 2.160386 12 C 3.613033 4.936621 2.820170 3.698416 5.452073 13 H 3.999161 5.412844 3.558770 3.778844 6.141788 14 H 3.180485 4.434529 2.381230 3.365476 4.918184 15 H 3.181337 4.435315 2.381934 3.366398 4.918801 16 H 4.566374 5.808737 3.557918 4.757039 6.140590 6 7 8 9 10 6 C 0.000000 7 H 4.052499 0.000000 8 C 1.433787 3.450717 0.000000 9 H 3.466587 2.456880 2.154774 0.000000 10 H 1.082816 5.133469 2.193625 4.343433 0.000000 11 H 2.170860 4.317304 1.089299 2.456853 2.499000 12 C 3.612388 5.783856 4.936182 6.538797 3.697234 13 H 4.566384 6.121369 5.809201 7.218638 4.756207 14 H 3.180528 5.293342 4.434547 5.989653 3.365429 15 H 3.180815 5.294165 4.434972 5.990252 3.365483 16 H 3.997222 6.723266 5.411022 7.217368 3.776161 11 12 13 14 15 11 H 0.000000 12 C 5.783224 0.000000 13 H 6.723435 1.092303 0.000000 14 H 5.293384 1.096947 1.779484 0.000000 15 H 5.293686 1.096960 1.779456 1.812845 0.000000 16 H 6.119194 1.092299 1.794082 1.779479 1.779495 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.002167 1.356385 0.000019 2 6 -1.431367 1.241437 -0.000010 3 5 0.526462 0.000309 -0.000055 4 1 0.473629 2.329062 0.000003 5 6 -2.105441 -0.000322 0.000002 6 6 -0.001549 -1.356023 0.000045 7 1 -2.019456 2.158348 0.000016 8 6 -1.430778 -1.241786 -0.000014 9 1 -3.192165 -0.000590 0.000030 10 1 0.474785 -2.328441 -0.000045 11 1 -2.018461 -2.158956 -0.000003 12 6 3.346632 0.000085 -0.000002 13 1 3.970488 0.896706 0.000162 14 1 2.728531 0.000845 -0.906227 15 1 2.729086 0.000199 0.906618 16 1 3.969272 -0.897376 -0.000520 ---------------------------------------------------------- Rotational constants (GHZ): 4.8249493 1.6477707 1.2382630 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.0148380027 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.881D-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) = -256.537846873 A.U. after 9 cycles Convg = 0.5269D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 8 81 NBasis= 81 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 74 NOA= 18 NOB= 18 NVA= 56 NVB= 56 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 14897109 words. Actual scratch disk usage= 13565440 words. JobTyp=1 Pass 1: I= 8 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3131763793D-01 E2= -0.7002868371D-01 alpha-beta T2 = 0.1877893920D+00 E2= -0.4474730536D+00 beta-beta T2 = 0.3131763793D-01 E2= -0.7002868371D-01 ANorm= 0.1118223890D+01 E2 = -0.5875304210D+00 EUMP2 = -0.25712537729388D+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= 2.78D-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 -0.000009618 -0.000006844 -0.000011792 2 6 -0.000004397 0.000005780 0.000015735 3 5 0.000004170 0.000008815 -0.000004695 4 1 -0.000002421 0.000001207 -0.000006080 5 6 0.000008743 -0.000001944 0.000000315 6 6 0.000007982 -0.000015850 -0.000023785 7 1 -0.000004211 0.000000103 0.000000452 8 6 -0.000007484 0.000008150 0.000028118 9 1 -0.000001872 -0.000001386 0.000004711 10 1 0.000004180 0.000003542 -0.000000738 11 1 0.000006069 -0.000001204 -0.000001232 12 6 -0.000001258 0.000018071 0.000007600 13 1 -0.000005961 -0.000004313 -0.000002713 14 1 -0.000002574 -0.000009879 -0.000000811 15 1 0.000002348 -0.000002650 -0.000002741 16 1 0.000006304 -0.000001600 -0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028118 RMS 0.000008355 Internal Forces: Max 0.000027950 RMS 0.000005419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.19D+00 RLast= 6.60D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00081 0.00185 0.00396 0.01636 Eigenvalues --- 0.01890 0.02020 0.02072 0.02084 0.02118 Eigenvalues --- 0.02149 0.02158 0.02193 0.02914 0.09720 Eigenvalues --- 0.09889 0.10359 0.11486 0.15279 0.15997 Eigenvalues --- 0.16014 0.16246 0.16997 0.18282 0.20103 Eigenvalues --- 0.20355 0.24232 0.34652 0.35533 0.35812 Eigenvalues --- 0.35969 0.36306 0.36550 0.36683 0.36909 Eigenvalues --- 0.37233 0.37510 0.38033 0.39453 0.41302 Eigenvalues --- 0.44876 0.572841000.000001000.000001000.00000 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=-1.00795970D-08. Quartic linear search produced a step of 0.24294. Iteration 1 RMS(Cart)= 0.00044165 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 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 2.70952 0.00002 0.00000 0.00003 0.00003 2.70955 R2 2.75044 0.00001 0.00001 0.00002 0.00003 2.75046 R3 2.04622 0.00001 0.00000 0.00001 0.00001 2.04623 R4 2.67003 0.00001 0.00001 0.00002 0.00003 2.67006 R5 2.75046 0.00001 0.00000 0.00000 0.00000 2.75046 R6 2.05848 0.00000 0.00000 0.00001 0.00001 2.05848 R7 2.67007 0.00000 0.00000 -0.00001 -0.00001 2.67006 R8 2.70946 0.00003 0.00002 0.00007 0.00009 2.70955 R9 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R10 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 R11 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 R12 2.06415 0.00001 0.00000 0.00002 0.00002 2.06417 R13 4.49987 0.00000 0.00004 0.00095 0.00099 4.50087 R14 2.07293 0.00001 0.00000 0.00001 0.00001 2.07294 R15 2.07295 0.00000 0.00000 -0.00001 -0.00001 2.07295 R16 2.06415 0.00001 0.00000 0.00001 0.00002 2.06416 A1 1.86224 0.00000 0.00001 0.00000 0.00000 1.86225 A2 2.10599 0.00000 0.00001 0.00003 0.00004 2.10603 A3 2.31495 0.00000 -0.00002 -0.00003 -0.00004 2.31491 A4 2.14838 0.00000 -0.00001 -0.00001 -0.00002 2.14836 A5 2.39865 0.00000 0.00000 0.00003 0.00003 2.39868 A6 2.06083 0.00000 0.00000 -0.00001 0.00000 2.06083 A7 2.07397 0.00000 0.00000 0.00002 0.00002 2.07400 A8 2.14647 0.00000 0.00000 0.00001 0.00001 2.14648 A9 1.86228 0.00000 -0.00001 -0.00003 -0.00004 1.86224 A10 2.14835 0.00000 0.00001 0.00001 0.00001 2.14836 A11 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A12 2.06834 0.00000 0.00000 0.00000 0.00000 2.06835 A13 2.31486 0.00000 0.00002 0.00004 0.00006 2.31491 A14 2.10605 0.00000 -0.00001 -0.00001 -0.00002 2.10603 A15 2.07395 0.00000 0.00001 0.00003 0.00004 2.07399 A16 2.06089 0.00000 -0.00001 -0.00004 -0.00006 2.06083 A17 1.91313 0.00000 -0.00050 0.00050 0.00000 1.91312 A18 1.91316 0.00000 0.00046 -0.00053 -0.00007 1.91309 A19 1.89798 -0.00001 0.00000 -0.00001 -0.00001 1.89797 A20 1.77899 0.00000 0.00002 -0.00040 -0.00039 1.77861 A21 1.89792 0.00000 0.00000 0.00003 0.00003 1.89795 A22 1.94504 0.00000 0.00000 0.00003 0.00003 1.94507 A23 1.92716 0.00000 0.00000 -0.00001 -0.00001 1.92716 A24 1.89798 0.00000 0.00000 -0.00002 -0.00002 1.89795 A25 1.89798 0.00000 0.00000 -0.00003 -0.00003 1.89796 D1 0.00008 0.00000 -0.00002 -0.00003 -0.00005 0.00003 D2 3.14159 0.00000 0.00002 0.00003 0.00005 3.14164 D3 3.14161 0.00000 -0.00001 -0.00001 -0.00002 3.14160 D4 -0.00007 0.00000 0.00004 0.00005 0.00009 0.00002 D5 -0.00019 0.00000 0.00003 0.00009 0.00012 -0.00007 D6 -3.14168 0.00000 -0.00003 0.00002 0.00000 -3.14168 D7 2.72570 0.00000 -0.00003 -0.00001 -0.00004 2.72566 D8 -0.41579 0.00000 -0.00009 -0.00007 -0.00016 -0.41595 D9 -0.00005 0.00000 0.00002 0.00003 0.00005 0.00000 D10 3.14161 0.00000 0.00000 0.00000 0.00001 3.14161 D11 3.14154 0.00000 0.00002 0.00003 0.00005 3.14159 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 0.00021 0.00000 -0.00002 -0.00012 -0.00014 0.00007 D14 -2.72568 0.00000 0.00019 -0.00018 0.00001 -2.72567 D15 3.14157 0.00000 0.00001 0.00006 0.00007 3.14163 D16 0.41568 0.00000 0.00023 -0.00001 0.00022 0.41590 D17 0.00007 0.00000 -0.00001 -0.00006 -0.00007 0.00000 D18 3.14167 0.00000 -0.00001 -0.00006 -0.00008 3.14160 D19 3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D20 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D21 -0.00012 0.00000 0.00001 0.00009 0.00010 -0.00003 D22 3.14167 0.00000 -0.00002 -0.00006 -0.00008 3.14159 D23 3.14154 0.00000 0.00001 0.00003 0.00004 3.14158 D24 0.00015 0.00000 -0.00002 -0.00011 -0.00014 0.00001 D25 1.71876 0.00000 0.00085 -0.00162 -0.00077 1.71799 D26 -1.71706 0.00000 0.00075 -0.00162 -0.00087 -1.71793 D27 -2.09267 0.00000 0.00049 0.00029 0.00079 -2.09189 D28 -0.00076 0.00000 0.00049 0.00035 0.00084 0.00008 D29 -4.19196 0.00000 0.00049 0.00032 0.00081 -4.19115 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001639 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-6.233147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4338 -DE/DX = 0. ! ! R2 R(3,1) 1.4555 -DE/DX = 0. ! ! R3 R(4,1) 1.0828 -DE/DX = 0. ! ! R4 R(5,2) 1.4129 -DE/DX = 0. ! ! R5 R(6,3) 1.4555 -DE/DX = 0. ! ! R6 R(7,2) 1.0893 -DE/DX = 0. ! ! R7 R(8,5) 1.4129 -DE/DX = 0. ! ! R8 R(8,6) 1.4338 -DE/DX = 0. ! ! R9 R(9,5) 1.0867 -DE/DX = 0. ! ! R10 R(10,6) 1.0828 -DE/DX = 0. ! ! R11 R(11,8) 1.0893 -DE/DX = 0. ! ! R12 R(13,12) 1.0923 -DE/DX = 0. ! ! R13 R(14,3) 2.3812 -DE/DX = 0. ! ! R14 R(14,12) 1.0969 -DE/DX = 0. ! ! R15 R(15,12) 1.097 -DE/DX = 0. ! ! R16 R(16,12) 1.0923 -DE/DX = 0. ! ! A1 A(2,1,3) 106.6986 -DE/DX = 0. ! ! A2 A(2,1,4) 120.6644 -DE/DX = 0. ! ! A3 A(3,1,4) 132.6369 -DE/DX = 0. ! ! A4 A(1,2,5) 123.0931 -DE/DX = 0. ! ! A5 A(1,3,6) 137.4324 -DE/DX = 0. ! ! A6 A(1,2,7) 118.077 -DE/DX = 0. ! ! A7 A(5,2,7) 118.8299 -DE/DX = 0. ! ! A8 A(2,5,8) 122.9837 -DE/DX = 0. ! ! A9 A(3,6,8) 106.7007 -DE/DX = 0. ! ! A10 A(5,8,6) 123.0914 -DE/DX = 0. ! ! A11 A(2,5,9) 118.5089 -DE/DX = 0. ! ! A12 A(8,5,9) 118.5074 -DE/DX = 0. ! ! A13 A(3,6,10) 132.6317 -DE/DX = 0. ! ! A14 A(8,6,10) 120.6676 -DE/DX = 0. ! ! A15 A(5,8,11) 118.8286 -DE/DX = 0. ! ! A16 A(6,8,11) 118.0801 -DE/DX = 0. ! ! A17 A(1,3,14) 109.6141 -DE/DX = 0. ! ! A18 A(6,3,14) 109.616 -DE/DX = 0. ! ! A19 A(13,12,14) 108.7462 -DE/DX = 0. ! ! A20 A(3,14,12) 101.9287 -DE/DX = 0. ! ! A21 A(13,12,15) 108.7427 -DE/DX = 0. ! ! A22 A(14,12,15) 111.4428 -DE/DX = 0. ! ! A23 A(13,12,16) 110.4182 -DE/DX = 0. ! ! A24 A(14,12,16) 108.746 -DE/DX = 0. ! ! A25 A(15,12,16) 108.7464 -DE/DX = 0. ! ! D1 D(5,2,1,3) 0.0047 -DE/DX = 0. ! ! D2 D(5,2,1,4) 179.9997 -DE/DX = 0. ! ! D3 D(7,2,1,3) 180.0012 -DE/DX = 0. ! ! D4 D(7,2,1,4) -0.0039 -DE/DX = 0. ! ! D5 D(6,3,1,2) -0.0111 -DE/DX = 0. ! ! D6 D(6,3,1,4) -180.0052 -DE/DX = 0. ! ! D7 D(14,3,1,2) 156.1712 -DE/DX = 0. ! ! D8 D(14,3,1,4) -23.8229 -DE/DX = 0. ! ! D9 D(8,5,2,1) -0.0028 -DE/DX = 0. ! ! D10 D(8,5,2,7) 180.0008 -DE/DX = 0. ! ! D11 D(9,5,2,1) 179.9968 -DE/DX = 0. ! ! D12 D(9,5,2,7) 0.0004 -DE/DX = 0. ! ! D13 D(8,6,3,1) 0.0122 -DE/DX = 0. ! ! D14 D(8,6,3,14) -156.1698 -DE/DX = 0. ! ! D15 D(10,6,3,1) 179.9985 -DE/DX = 0. ! ! D16 D(10,6,3,14) 23.8165 -DE/DX = 0. ! ! D17 D(6,8,5,2) 0.0042 -DE/DX = 0. ! ! D18 D(6,8,5,9) 180.0046 -DE/DX = 0. ! ! D19 D(11,8,5,2) 180. -DE/DX = 0. ! ! D20 D(11,8,5,9) 0.0004 -DE/DX = 0. ! ! D21 D(5,8,6,3) -0.0071 -DE/DX = 0. ! ! D22 D(5,8,6,10) 180.0046 -DE/DX = 0. ! ! D23 D(11,8,6,3) 179.9971 -DE/DX = 0. ! ! D24 D(11,8,6,10) 0.0088 -DE/DX = 0. ! ! D25 D(12,14,3,1) 98.4779 -DE/DX = 0. ! ! D26 D(12,14,3,6) -98.3803 -DE/DX = 0. ! ! D27 D(3,14,12,13) -119.9012 -DE/DX = 0. ! ! D28 D(3,14,12,15) -0.0436 -DE/DX = 0. ! ! D29 D(3,14,12,16) -240.1815 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.345567 0.154654 -0.072929 2 6 -1.307810 0.170890 1.360297 3 5 0.027779 -0.010837 -0.525617 4 1 -2.285017 0.255719 -0.601796 5 6 -0.112026 0.043226 2.102014 6 6 1.345016 -0.154472 0.076618 7 1 -2.248708 0.287502 1.896661 8 6 1.155430 -0.112144 1.497185 9 1 -0.169744 0.065553 3.186975 10 1 2.335003 -0.275177 -0.345101 11 1 2.033851 -0.204590 2.134682 12 6 0.178490 -0.068757 -3.341161 13 1 -0.677597 0.020777 -4.013637 14 1 0.040608 -0.956097 -2.711154 15 1 0.249617 0.844465 -2.737597 16 1 1.101882 -0.184351 -3.913091 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433815 0.000000 3 B 1.455470 2.318080 0.000000 4 H 1.082812 2.193613 2.329352 0.000000 5 C 2.502881 1.412919 2.631903 3.475289 0.000000 6 C 2.712409 2.964992 1.455483 3.715595 2.502855 7 H 2.170852 1.089300 3.337489 2.498923 2.160382 8 C 2.965033 2.483223 2.318100 4.046939 1.412941 9 H 3.466622 2.154771 3.718627 4.343423 1.086724 10 H 3.715565 4.046905 2.329323 4.657503 3.475299 11 H 4.052538 3.450703 3.337522 5.133499 2.160386 12 C 3.613033 4.936621 2.820170 3.698416 5.452073 13 H 3.999161 5.412844 3.558770 3.778844 6.141788 14 H 3.180485 4.434529 2.381230 3.365476 4.918184 15 H 3.181337 4.435315 2.381934 3.366398 4.918801 16 H 4.566374 5.808737 3.557918 4.757039 6.140590 6 7 8 9 10 6 C 0.000000 7 H 4.052499 0.000000 8 C 1.433787 3.450717 0.000000 9 H 3.466587 2.456880 2.154774 0.000000 10 H 1.082816 5.133469 2.193625 4.343433 0.000000 11 H 2.170860 4.317304 1.089299 2.456853 2.499000 12 C 3.612388 5.783856 4.936182 6.538797 3.697234 13 H 4.566384 6.121369 5.809201 7.218638 4.756207 14 H 3.180528 5.293342 4.434547 5.989653 3.365429 15 H 3.180815 5.294165 4.434972 5.990252 3.365483 16 H 3.997222 6.723266 5.411022 7.217368 3.776161 11 12 13 14 15 11 H 0.000000 12 C 5.783224 0.000000 13 H 6.723435 1.092303 0.000000 14 H 5.293384 1.096947 1.779484 0.000000 15 H 5.293686 1.096960 1.779456 1.812845 0.000000 16 H 6.119194 1.092299 1.794082 1.779479 1.779495 16 16 H 0.000000 Stoichiometry C6H9B Framework group C1[X(C6H9B)] 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 -0.002167 1.356385 0.000019 2 6 -1.431367 1.241437 -0.000010 3 5 0.526462 0.000309 -0.000055 4 1 0.473629 2.329062 0.000003 5 6 -2.105441 -0.000322 0.000002 6 6 -0.001549 -1.356023 0.000045 7 1 -2.019456 2.158348 0.000016 8 6 -1.430778 -1.241786 -0.000014 9 1 -3.192165 -0.000590 0.000030 10 1 0.474785 -2.328441 -0.000045 11 1 -2.018461 -2.158956 -0.000003 12 6 3.346632 0.000085 -0.000002 13 1 3.970488 0.896706 0.000162 14 1 2.728531 0.000845 -0.906227 15 1 2.729086 0.000199 0.906618 16 1 3.969272 -0.897376 -0.000520 ---------------------------------------------------------- Rotational constants (GHZ): 4.8249493 1.6477707 1.2382630 Isotopes: C-12,C-12,B-11,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 81 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. 81 basis functions 139 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.0148380027 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.25329 -11.25325 -11.23516 -11.22215 -11.21950 Alpha occ. eigenvalues -- -11.21948 -7.62352 -1.10804 -1.00317 -0.97235 Alpha occ. eigenvalues -- -0.92443 -0.80041 -0.72901 -0.67401 -0.59870 Alpha occ. eigenvalues -- -0.58252 -0.57226 -0.56998 -0.56225 -0.55631 Alpha occ. eigenvalues -- -0.49773 -0.47475 -0.47426 -0.33070 -0.29045 Alpha virt. eigenvalues -- 0.11661 0.13939 0.17207 0.26363 0.30856 Alpha virt. eigenvalues -- 0.31163 0.32111 0.32183 0.32578 0.34819 Alpha virt. eigenvalues -- 0.36989 0.37515 0.39932 0.42631 0.44273 Alpha virt. eigenvalues -- 0.50119 0.52961 0.62236 0.67288 0.71906 Alpha virt. eigenvalues -- 0.81976 0.86928 0.91461 0.93624 0.98532 Alpha virt. eigenvalues -- 1.00157 1.00842 1.02015 1.05877 1.05923 Alpha virt. eigenvalues -- 1.07817 1.08917 1.10601 1.12215 1.19634 Alpha virt. eigenvalues -- 1.28414 1.29285 1.30451 1.31744 1.32799 Alpha virt. eigenvalues -- 1.33418 1.34247 1.35721 1.37261 1.39534 Alpha virt. eigenvalues -- 1.43453 1.50995 1.68739 1.71505 1.71764 Alpha virt. eigenvalues -- 1.76875 1.93768 1.96634 2.15365 2.25042 Alpha virt. eigenvalues -- 2.59358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.528901 0.444943 0.462498 0.391067 -0.076514 0.002769 2 C 0.444943 5.174225 -0.117921 -0.023537 0.456536 -0.010115 3 B 0.462498 -0.117921 3.386651 -0.018463 -0.030444 0.462509 4 H 0.391067 -0.023537 -0.018463 0.420789 0.002042 0.000922 5 C -0.076514 0.456536 -0.030444 0.002042 5.274875 -0.076519 6 C 0.002769 -0.010115 0.462509 0.000922 -0.076519 5.528847 7 H -0.033620 0.394895 0.003924 -0.002738 -0.034485 -0.000067 8 C -0.010114 -0.089759 -0.117910 -0.000061 0.456521 0.444948 9 H 0.002067 -0.032338 0.000244 -0.000032 0.400259 0.002067 10 H 0.000922 -0.000060 -0.018471 -0.000008 0.002042 0.391065 11 H -0.000067 0.001988 0.003924 0.000000 -0.034486 -0.033617 12 C -0.002831 0.000065 0.011680 0.000001 -0.000004 -0.002829 13 H 0.000104 -0.000001 -0.001076 0.000032 0.000000 0.000044 14 H -0.001047 0.000022 0.008323 0.000027 -0.000006 -0.001047 15 H -0.001044 0.000022 0.008305 0.000027 -0.000006 -0.001044 16 H 0.000044 -0.000001 -0.001078 0.000001 0.000000 0.000105 7 8 9 10 11 12 1 C -0.033620 -0.010114 0.002067 0.000922 -0.000067 -0.002831 2 C 0.394895 -0.089759 -0.032338 -0.000060 0.001988 0.000065 3 B 0.003924 -0.117910 0.000244 -0.018471 0.003924 0.011680 4 H -0.002738 -0.000061 -0.000032 -0.000008 0.000000 0.000001 5 C -0.034485 0.456521 0.400259 0.002042 -0.034486 -0.000004 6 C -0.000067 0.444948 0.002067 0.391065 -0.033617 -0.002829 7 H 0.433925 0.001988 -0.001097 0.000000 -0.000045 0.000000 8 C 0.001988 5.174219 -0.032340 -0.023534 0.394894 0.000065 9 H -0.001097 -0.032340 0.437991 -0.000032 -0.001096 0.000000 10 H 0.000000 -0.023534 -0.000032 0.420793 -0.002738 0.000002 11 H -0.000045 0.394894 -0.001096 -0.002738 0.433924 0.000000 12 C 0.000000 0.000065 0.000000 0.000002 0.000000 5.373954 13 H 0.000000 -0.000001 0.000000 0.000001 0.000000 0.366654 14 H 0.000000 0.000022 0.000000 0.000027 0.000000 0.357101 15 H 0.000000 0.000022 0.000000 0.000027 0.000000 0.357121 16 H 0.000000 -0.000001 0.000000 0.000032 0.000000 0.366650 13 14 15 16 1 C 0.000104 -0.001047 -0.001044 0.000044 2 C -0.000001 0.000022 0.000022 -0.000001 3 B -0.001076 0.008323 0.008305 -0.001078 4 H 0.000032 0.000027 0.000027 0.000001 5 C 0.000000 -0.000006 -0.000006 0.000000 6 C 0.000044 -0.001047 -0.001044 0.000105 7 H 0.000000 0.000000 0.000000 0.000000 8 C -0.000001 0.000022 0.000022 -0.000001 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000027 0.000027 0.000032 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.366654 0.357101 0.357121 0.366650 13 H 0.482066 -0.023234 -0.023237 -0.021824 14 H -0.023234 0.500055 -0.029209 -0.023237 15 H -0.023237 -0.029209 0.500030 -0.023235 16 H -0.021824 -0.023237 -0.023235 0.482079 Total atomic charges: 1 1 C -0.708078 2 C -0.198961 3 B 0.957304 4 H 0.229931 5 C -0.339810 6 C -0.708037 7 H 0.237319 8 C -0.198958 9 H 0.224305 10 H 0.229931 11 H 0.237318 12 C -0.827628 13 H 0.220472 14 H 0.212204 15 H 0.212222 16 H 0.220465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.478147 2 C 0.038358 3 B 0.957304 4 H 0.000000 5 C -0.115505 6 C -0.478105 7 H 0.000000 8 C 0.038360 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.037735 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): = 983.4295 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.4189 Y= 0.0001 Z= -0.0001 Tot= 1.4189 Quadrupole moment (Debye-Ang): XX= -37.4784 YY= -39.8027 ZZ= -49.6985 XY= 0.0002 XZ= 0.0000 YZ= 0.0003 Octapole moment (Debye-Ang**2): XXX= 3.0205 YYY= -0.0028 ZZZ= 0.0010 XYY= -2.6728 XXY= 0.0021 XXZ= 0.0008 XZZ= 4.3097 YZZ= 0.0001 YYZ= -0.0006 XYZ= 0.0008 Hexadecapole moment (Debye-Ang**3): XXXX= -897.4923 YYYY= -307.0560 ZZZZ= -62.2540 XXXY= 0.0135 XXXZ= -0.0021 YYYX= -0.0081 YYYZ= 0.0022 ZZZX= 0.0027 ZZZY= -0.0002 XXYY= -196.3180 XXZZ= -184.8707 YYZZ= -77.5313 XXYZ= 0.0052 YYXZ= -0.0015 ZZXY= 0.0016 N-N= 2.450148380027D+02 E-N=-1.085767717908D+03 KE= 2.561577335364D+02 1|1|GINC-UNK|FOpt|RMP2-FC|4-21G|C6H9B1|PCUSER|22-Dec-1995|0||# HF/4-21 G FOPT MP2||BC5H5 -- CH4||0,1|C,-1.3455666208,0.154653658,-0.072928905 6|C,-1.3078096164,0.1708898221,1.3602971475|B,0.0277791761,-0.01083680 74,-0.5256169736|H,-2.2850170419,0.2557193757,-0.6017956221|C,-0.11202 57067,0.043226254,2.1020138295|C,1.3450164876,-0.1544720862,0.07661801 52|H,-2.2487075723,0.2875015334,1.8966613376|C,1.1554300214,-0.1121437 349,1.4971850697|H,-0.1697438355,0.0655533249,3.1869745208|H,2.3350031 447,-0.275176995,-0.3451007067|H,2.0338509283,-0.2045898939,2.13468227 69|C,0.1784902027,-0.0687568037,-3.3411613744|H,-0.6775966374,0.020777 4163,-4.0136374469|H,0.0406080516,-0.9560974871,-2.7111544785|H,0.2496 166,0.8444647644,-2.737597184|H,1.101881876,-0.1843506581,-3.913090520 1||Version=486-Windows-G94RevB.2|HF=-256.5378469|MP2=-257.1253773|RMSD =5.269e-009|RMSF=8.355e-006|Dipole=0.0269905,-0.0104249,-0.5059038|PG= C01 [X(C6H9B1)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 4 days 9 hours 42 minutes 24.0 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94