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 u