Entering Link 1 = L1.EXE PID= 1150. 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 14-Jan-1996 *********************************************** %chk=631SM Default route: MaxDisk=100000000 SCF=Direct ---------------------------- #RHF/6-31G* OPT=Z-matrix MP2 ---------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=100000000/1; 9/15=2,16=-3,27=100000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=100000000/1; 9/15=2,16=-3,27=100000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2//2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------- H-C*C-C*C-H with BH3 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 X 2 2. 1 90. C 2 R4 3 90. 1 180. 0 C 2 R5 3 90. 1 180. 0 H 2 R6 3 90. 1 180. 0 H 2 R7 3 90. 1 0. 0 X 2 R8 3 90. 1 180. 0 B 8 R9 2 90. 3 0. 0 H 9 R10 8 A10 2 90. 0 H 9 R10 8 A10 2 -30. 0 H 9 R10 8 A10 2 210. 0 Variables: R8 1.98671Scan 1 -1.2995 R9 1.6 Constants: R2 1.2246 R4 1.37441 R5 2.59901 R6 3.66633 R7 2.29193 R10 1.20851 A10 120.3884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R8 1.9867 Scan ! ! R9 1.6 estimate D2E/DX2 ! ! R2 1.2246 Frozen ! ! R4 1.3744 Frozen ! ! R5 2.599 Frozen ! ! R6 3.6663 Frozen ! ! R7 2.2919 Frozen ! ! R10 1.2085 Frozen ! ! A10 120.3884 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 2 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 1.986706( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 1.600000( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 3.211306 9 5 1.600000 0.000000 3.211306 10 1 2.211338 1.042484 3.211306 11 1 2.211338 -0.521242 2.308488 12 1 2.211338 -0.521242 4.114123 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 3.211306 1.986706 2.819042 0.612300 0.612300 9 B 3.587824 2.550882 2.026573 1.713158 1.713158 10 H 4.035997 3.150204 2.253538 2.520257 2.520257 11 H 3.238954 2.517245 1.221135 2.290439 2.730803 12 H 4.699757 3.675738 2.943756 2.730803 2.290439 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 1.679625 4.278632 0.000000 9 B 2.319729 4.568007 1.600000 0.000000 10 H 2.966130 4.927827 2.444747 1.208514 0.000000 11 H 3.439581 4.069131 2.444747 1.208514 1.805635 12 H 2.401070 5.657660 2.444747 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -2.257102 0.091391 0.000000 2 6 -1.065361 -0.190385 0.000000 3 6 0.272167 -0.506631 0.000000 4 6 1.463907 -0.788407 0.000000 5 1 2.502594 -1.033995 0.000000 6 1 -3.295790 0.336979 0.000000 7 5 1.236191 0.909550 0.000000 8 1 1.376858 1.504484 1.042484 9 1 0.498265 1.712219 -0.521242 10 1 2.255451 1.296749 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 16.9541318 3.5018675 2.9582046 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8804847254 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.264D-05 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) = -178.816743880 A.U. after 17 cycles Convg = 0.3291D-08 -V/T = 2.0011 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.35048019D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13717179 words. Actual scratch disk usage= 12352015 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3186441313D-01 E2= -0.7682815181D-01 alpha-beta T2 = 0.1829957811D+00 E2= -0.4530927223D+00 beta-beta T2 = 0.3186441313D-01 E2= -0.7682815181D-01 ANorm= 0.1116568228D+01 E2 = -0.6067490259D+00 EUMP2 = -0.17942349290592D+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= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.95D-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 -0.001796621 0.000351769 0.003890134 2 6 -0.018001164 0.002038676 -0.012508100 3 6 -0.002264096 -0.004299015 -0.041268674 4 6 -0.000186315 -0.003794989 0.039081957 5 1 -0.012967708 0.001256660 0.001693496 6 1 0.000593711 -0.000047533 -0.000398834 7 5 0.093471353 0.017853223 0.004990433 8 1 -0.020240310 0.016134726 -0.000356805 9 1 -0.019024995 -0.014549286 -0.002385338 10 1 -0.019583855 -0.014944232 0.007261730 ------------------------------------------------------------------- Cartesian Forces: Max 0.093471353 RMS 0.022311716 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003890( 1) X 2 0.000000( 2) 1 0.004158( 12) 3 C 2 -0.041269( 3) 3 0.005880( 13) 1 -0.011166( 22) 0 4 C 2 0.039082( 4) 3 0.000915( 14) 1 -0.018639( 23) 0 5 H 2 0.001693( 5) 3 0.089845( 15) 1 0.008707( 24) 0 6 H 2 0.000399( 6) 3 -0.002571( 16) 1 0.000206( 25) 0 X 2 0.009510( 7) 3 -0.095054( 17) 1 0.021706( 26) 0 7 B 8 0.034622( 8) 2 0.034929( 18) 3 0.000000( 27) 0 8 H 9 0.003679( 9) 8 -0.058513( 19) 2 -0.000703( 28) 0 9 H 9 -0.001567( 10) 8 -0.048270( 20) 2 -0.022473( 29) 0 10 H 9 0.001964( 11) 8 -0.054478( 21) 2 0.018343( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.095054206 RMS 0.033430083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.33776 -11.32549 -11.29173 -11.28781 -7.52910 Alpha occ. eigenvalues -- -1.16923 -1.05898 -0.89122 -0.77237 -0.72793 Alpha occ. eigenvalues -- -0.70263 -0.54884 -0.53036 -0.45145 -0.41897 Alpha occ. eigenvalues -- -0.38032 -0.35284 Alpha virt. eigenvalues -- 0.08119 0.09324 0.21376 0.23934 0.26306 Alpha virt. eigenvalues -- 0.30343 0.30564 0.36265 0.38819 0.39497 Alpha virt. eigenvalues -- 0.44343 0.57529 0.60265 0.62798 0.63377 Alpha virt. eigenvalues -- 0.67641 0.72356 0.73227 0.77002 0.78853 Alpha virt. eigenvalues -- 0.79700 0.88114 0.90466 0.90825 0.98289 Alpha virt. eigenvalues -- 0.98973 1.00469 1.11862 1.14415 1.16953 Alpha virt. eigenvalues -- 1.19403 1.25063 1.38612 1.40164 1.45548 Alpha virt. eigenvalues -- 1.52119 1.55227 1.60760 1.63276 1.70055 Alpha virt. eigenvalues -- 1.76745 1.78626 1.81541 1.87167 1.96266 Alpha virt. eigenvalues -- 1.99849 2.01033 2.02324 2.10400 2.17685 Alpha virt. eigenvalues -- 2.21749 2.32816 2.37315 2.47465 2.51653 Alpha virt. eigenvalues -- 2.57091 2.64849 2.72294 2.95269 3.28426 Alpha virt. eigenvalues -- 3.29511 3.44265 3.91617 4.00603 4.51457 Alpha virt. eigenvalues -- 4.65404 4.72605 5.72203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.801535 0.993056 -0.476615 -0.034693 -0.000017 0.294769 2 C 0.993056 5.184182 -0.142297 -0.385054 0.002087 0.057886 3 C -0.476615 -0.142297 5.347223 0.926714 0.044549 0.003774 4 C -0.034693 -0.385054 0.926714 5.592676 0.311405 0.000027 5 H -0.000017 0.002087 0.044549 0.311405 0.278861 0.000000 6 H 0.294769 0.057886 0.003774 0.000027 0.000000 0.287155 7 B -0.000290 -0.022328 0.058370 0.110785 -0.014713 0.000047 8 H 0.000214 0.000276 -0.022350 -0.024242 -0.000113 -0.000001 9 H 0.000310 -0.002871 -0.003075 -0.030326 0.000547 0.000026 10 H -0.000021 -0.001025 -0.038968 0.019221 -0.005542 0.000000 7 8 9 10 1 C -0.000290 0.000214 0.000310 -0.000021 2 C -0.022328 0.000276 -0.002871 -0.001025 3 C 0.058370 -0.022350 -0.003075 -0.038968 4 C 0.110785 -0.024242 -0.030326 0.019221 5 H -0.014713 -0.000113 0.000547 -0.005542 6 H 0.000047 -0.000001 0.000026 0.000000 7 B 3.831604 0.445698 0.404987 0.378897 8 H 0.445698 0.753459 -0.041945 -0.041424 9 H 0.404987 -0.041945 0.684039 -0.010081 10 H 0.378897 -0.041424 -0.010081 0.727958 Total atomic charges: 1 1 C -0.578247 2 C 0.316089 3 C 0.302675 4 C -0.486512 5 H 0.382937 6 H 0.356316 7 B -0.193057 8 H -0.069572 9 H -0.001612 10 H -0.029015 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.221931 2 C 0.316089 3 C 0.302675 4 C -0.103575 5 H 0.000000 6 H 0.000000 7 B -0.293257 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 430.1240 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.5055 Y= -3.1848 Z= -0.3497 Tot= 3.5400 Quadrupole moment (Debye-Ang): XX= -19.9013 YY= -34.3631 ZZ= -34.1495 XY= -7.6162 XZ= -0.4461 YZ= -0.5466 Octapole moment (Debye-Ang**2): XXX= -28.5720 YYY= -11.6580 ZZZ= -1.0369 XYY= -2.6793 XXY= -10.1411 XXZ= -0.4480 XZZ= -3.7285 YZZ= -4.3451 YYZ= -0.8962 XYZ= -0.7938 Hexadecapole moment (Debye-Ang**3): XXXX= -298.1470 YYYY= -143.3045 ZZZZ= -48.9682 XXXY= -61.0142 XXXZ= -0.0708 YYYX= -18.8175 YYYZ= -1.6009 ZZZX= -1.3127 ZZZY= -1.3413 XXYY= -99.9700 XXZZ= -91.8125 YYZZ= -34.8070 XXYZ= -0.8797 YYXZ= -1.2113 ZZXY= -6.7420 N-N= 1.288804847254D+02 E-N=-6.724642447293D+02 KE= 1.786238738794D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00624 0.40283 R2 0.00000 0.00000 1.30944 R4 -0.09655 -0.02162 0.00000 1.56185 R5 -0.10984 -0.00674 0.00000 -0.95461 1.48051 R6 0.00000 0.00000 0.00000 0.00000 -0.37570 R7 0.00000 0.00000 -0.37570 0.00000 0.00000 R10 0.00000 0.00000 0.00000 0.00000 0.00000 A10 -0.00199 0.00671 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.402831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95405403D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 3.75433 0.00951 0.00000 0.00000 0.00000 3.75433 R9 3.02356 0.03462 0.00000 0.08532 0.08532 3.10888 R2 2.31416 -0.00389 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.04127 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.03908 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00169 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00040 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00408 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.16126 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.034622 0.000450 NO RMS Force 0.034622 0.000300 NO Maximum Displacement 0.085323 0.001800 NO RMS Displacement 0.028441 0.001200 NO Predicted change in Energy=-1.466274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 1.986706( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 1.645151( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 3.211306 9 5 1.645151 0.000000 3.211306 10 1 2.256489 1.042484 3.211306 11 1 2.256489 -0.521242 2.308488 12 1 2.256489 -0.521242 4.114123 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 3.211306 1.986706 2.819042 0.612300 0.612300 9 B 3.608186 2.579442 2.018147 1.755401 1.755401 10 H 4.060911 3.182061 2.258220 2.559966 2.559966 11 H 3.269947 2.557000 1.229753 2.334060 2.767492 12 H 4.721169 3.703077 2.947341 2.767492 2.334060 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 1.679625 4.278632 0.000000 9 B 2.351098 4.584017 1.645151 0.000000 10 H 2.999942 4.948252 2.485661 1.208514 0.000000 11 H 3.468781 4.093844 2.485661 1.208514 1.805635 12 H 2.442717 5.675460 2.485661 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -2.258772 0.100360 0.000000 2 6 -1.069482 -0.191590 0.000000 3 6 0.265294 -0.519256 0.000000 4 6 1.454583 -0.811206 0.000000 5 1 2.491134 -1.065662 0.000000 6 1 -3.295322 0.354816 0.000000 7 5 1.252151 0.932483 0.000000 8 1 1.397897 1.526194 1.042484 9 1 0.521111 1.741430 -0.521242 10 1 2.274682 1.310958 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 16.2110506 3.4929223 2.9284478 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1398044778 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.308D-05 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) = -178.820659368 A.U. after 15 cycles Convg = 0.2641D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.37573454D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13717179 words. Actual scratch disk usage= 12352058 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3180553340D-01 E2= -0.7645425227D-01 alpha-beta T2 = 0.1829871426D+00 E2= -0.4521988099D+00 beta-beta T2 = 0.3180553340D-01 E2= -0.7645425227D-01 ANorm= 0.1116511625D+01 E2 = -0.6051073145D+00 EUMP2 = -0.17942576668258D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 6.13D-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 -0.001797861 0.000328649 0.003837704 2 6 -0.016363689 0.001776772 -0.011497393 3 6 0.003967070 -0.003704222 -0.037695781 4 6 0.005996658 -0.003313942 0.035034629 5 1 -0.011571375 0.001056546 0.001695887 6 1 0.000542357 -0.000038077 -0.000441814 7 5 0.082963970 0.016155330 0.004876675 8 1 -0.021942110 0.016514438 -0.000355705 9 1 -0.020735711 -0.014204182 -0.004090005 10 1 -0.021059309 -0.014571311 0.008635803 ------------------------------------------------------------------- Cartesian Forces: Max 0.082963970 RMS 0.020481961 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003838( 1) X 2 0.000000( 2) 1 0.004161( 12) 3 C 2 -0.037696( 3) 3 -0.010303( 13) 1 -0.009621( 22) 0 4 C 2 0.035035( 4) 3 -0.029452( 14) 1 -0.016276( 23) 0 5 H 2 0.001696( 5) 3 0.080171( 15) 1 0.007320( 24) 0 6 H 2 0.000442( 6) 3 -0.002349( 16) 1 0.000165( 25) 0 X 2 0.009067( 7) 3 -0.038604( 17) 1 0.019172( 26) 0 7 B 8 0.019227( 8) 2 0.033580( 18) 3 0.000000( 27) 0 8 H 9 0.003146( 9) 8 -0.062305( 19) 2 -0.000701( 28) 0 9 H 9 -0.001308( 10) 8 -0.053146( 20) 2 -0.020205( 29) 0 10 H 9 0.002083( 11) 8 -0.058544( 21) 2 0.016353( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.080170665 RMS 0.028731075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.55D+00 RLast= 8.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00572 0.18044 R2 0.00000 -0.00031 1.30944 R4 -0.09655 -0.03175 0.00000 1.56185 R5 -0.10984 0.02035 0.00000 -0.95461 1.48051 R6 0.00000 -0.00001 0.00000 0.00000 -0.37570 R7 0.00000 -0.00025 -0.37570 0.00000 0.00000 R10 0.00000 0.00091 0.00000 0.00000 0.00000 A10 -0.00199 0.07797 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.180441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56371733D-07. Quartic linear search produced a step of 1.70445. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 3.75433 0.00907 0.00000 0.00000 0.00000 3.75433 R9 3.10888 0.01923 0.14543 0.00000 0.14543 3.25431 R2 2.31416 -0.00384 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.03770 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.03503 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00170 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00044 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00392 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.17399 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.019227 0.000450 NO RMS Force 0.019227 0.000300 NO Maximum Displacement 0.145428 0.001800 NO RMS Displacement 0.048476 0.001200 NO Predicted change in Energy=-1.908050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 1.986706( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 1.722108( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 3.211306 9 5 1.722108 0.000000 3.211306 10 1 2.333446 1.042484 3.211306 11 1 2.333446 -0.521242 2.308488 12 1 2.333446 -0.521242 4.114123 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 3.211306 1.986706 2.819042 0.612300 0.612300 9 B 3.643918 2.629193 2.006047 1.827721 1.827721 10 H 4.104171 3.237088 2.268250 2.628051 2.628051 11 H 3.323519 2.625162 1.248076 2.408539 2.830590 12 H 4.758431 3.750467 2.955033 2.830590 2.408539 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 1.679625 4.278632 0.000000 9 B 2.405576 4.612195 1.722108 0.000000 10 H 3.058248 4.983817 2.555727 1.208514 0.000000 11 H 3.519328 4.136760 2.555727 1.208514 1.805635 12 H 2.513979 5.706494 2.555727 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -2.261576 0.117033 0.000000 2 6 -1.076843 -0.192892 0.000000 3 6 0.252819 -0.540731 0.000000 4 6 1.437550 -0.850656 0.000000 5 1 2.470129 -1.120778 0.000000 6 1 -3.294154 0.387155 0.000000 7 5 1.281021 0.970350 0.000000 8 1 1.435740 1.561785 1.042484 9 1 0.562314 1.790273 -0.521242 10 1 2.309166 1.333298 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 15.0576712 3.4767291 2.8773974 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9324458350 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.376D-05 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) = -178.824539981 A.U. after 17 cycles Convg = 0.2269D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.40371830D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13717179 words. Actual scratch disk usage= 12352162 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3170185650D-01 E2= -0.7585018485D-01 alpha-beta T2 = 0.1830126909D+00 E2= -0.4508102567D+00 beta-beta T2 = 0.3170185650D-01 E2= -0.7585018485D-01 ANorm= 0.1116430206D+01 E2 = -0.6025106264D+00 EUMP2 = -0.17942705060770D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 6.47D-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 -0.001752907 0.000288938 0.003770452 2 6 -0.013903174 0.001394258 -0.009949172 3 6 0.011516327 -0.002846968 -0.032779468 4 6 0.013458171 -0.002603453 0.029419871 5 1 -0.009473172 0.000769596 0.001728140 6 1 0.000469256 -0.000025485 -0.000508289 7 5 0.071122189 0.013465003 0.004681326 8 1 -0.024565170 0.017237487 -0.000337428 9 1 -0.023451458 -0.013686609 -0.006747655 10 1 -0.023420060 -0.013992766 0.010722222 ------------------------------------------------------------------- Cartesian Forces: Max 0.071122189 RMS 0.018689052 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003770( 1) X 2 0.000000( 2) 1 0.004057( 12) 3 C 2 -0.032779( 3) 3 -0.029911( 13) 1 -0.007394( 22) 0 4 C 2 0.029420( 4) 3 -0.066099( 14) 1 -0.012787( 23) 0 5 H 2 0.001728( 5) 3 0.065634( 15) 1 0.005332( 24) 0 6 H 2 0.000508( 6) 3 -0.002032( 16) 1 0.000110( 25) 0 X 2 0.008318( 7) 3 0.032400( 17) 1 0.015407( 26) 0 7 B 8 -0.000314( 8) 2 0.031219( 18) 3 0.000000( 27) 0 8 H 9 0.002443( 9) 8 -0.068307( 19) 2 -0.000665( 28) 0 9 H 9 -0.000919( 10) 8 -0.060856( 20) 2 -0.016704( 29) 0 10 H 9 0.002198( 11) 8 -0.064948( 21) 2 0.013311( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.068307389 RMS 0.030101545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 Trust test= 6.73D-01 RLast= 1.45D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00543 0.13437 R2 0.00000 -0.00038 1.30944 R4 -0.09655 -0.03278 0.00000 1.56185 R5 -0.10984 0.02948 0.00000 -0.95461 1.48051 R6 0.00000 -0.00012 0.00000 0.00000 -0.37570 R7 0.00000 -0.00035 -0.37570 0.00000 0.00000 R10 0.00000 0.00114 0.00000 0.00000 0.00000 A10 -0.00199 0.10815 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.134371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.01970. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 3.75433 0.00832 0.00000 0.00000 0.00000 3.75433 R9 3.25431 -0.00031 -0.00286 0.00000 -0.00286 3.25145 R2 2.31416 -0.00377 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.03278 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.02942 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00173 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00051 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00372 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.19411 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000314 0.000300 NO Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-5.514465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 1.986706( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 1.720592( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 3.211306 9 5 1.720592 0.000000 3.211306 10 1 2.331930 1.042484 3.211306 11 1 2.331930 -0.521242 2.308488 12 1 2.331930 -0.521242 4.114123 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 3.211306 1.986706 2.819042 0.612300 0.612300 9 B 3.643202 2.628200 2.006257 1.826293 1.826293 10 H 4.103310 3.235995 2.268027 2.626705 2.626705 11 H 3.322455 2.623814 1.247671 2.407071 2.829340 12 H 4.757688 3.749524 2.954862 2.829340 2.407071 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 1.679625 4.278632 0.000000 9 B 2.404491 4.611629 1.720592 0.000000 10 H 3.057092 4.983107 2.554343 1.208514 0.000000 11 H 3.518323 4.135905 2.554343 1.208514 1.805635 12 H 2.512572 5.705874 2.554343 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -2.261521 0.116687 0.000000 2 6 -1.076694 -0.192876 0.000000 3 6 0.253074 -0.540309 0.000000 4 6 1.437900 -0.849872 0.000000 5 1 2.470562 -1.119678 0.000000 6 1 -3.294182 0.386494 0.000000 7 5 1.280431 0.969620 0.000000 8 1 1.434969 1.561102 1.042484 9 1 0.561474 1.789323 -0.521242 10 1 2.308465 1.332882 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 15.0791180 3.4770601 2.8784064 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9555903060 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.375D-05 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -178.824491755 A.U. after 11 cycles Convg = 0.3880D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.40334832D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13717179 words. Actual scratch disk usage= 12352162 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3170393033D-01 E2= -0.7586166719D-01 alpha-beta T2 = 0.1830117032D+00 E2= -0.4508359684D+00 beta-beta T2 = 0.3170393033D-01 E2= -0.7586166719D-01 ANorm= 0.1116431621D+01 E2 = -0.6025593027D+00 EUMP2 = -0.17942705105774D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 1.10D-15 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 -0.001754282 0.000289717 0.003771631 2 6 -0.013947824 0.001401053 -0.009977667 3 6 0.011398970 -0.002862083 -0.032864241 4 6 0.013342457 -0.002616169 0.029516960 5 1 -0.009511123 0.000774631 0.001727279 6 1 0.000470532 -0.000025695 -0.000507078 7 5 0.071293579 0.013515233 0.004685284 8 1 -0.024516600 0.017222577 -0.000337950 9 1 -0.023400346 -0.013695883 -0.006698304 10 1 -0.023375363 -0.014003381 0.010684085 ------------------------------------------------------------------- Cartesian Forces: Max 0.071293579 RMS 0.018711964 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003772( 1) X 2 0.000000( 2) 1 0.004060( 12) 3 C 2 -0.032864( 3) 3 -0.029606( 13) 1 -0.007434( 22) 0 4 C 2 0.029517( 4) 3 -0.065530( 14) 1 -0.012849( 23) 0 5 H 2 0.001727( 5) 3 0.065896( 15) 1 0.005367( 24) 0 6 H 2 0.000507( 6) 3 -0.002038( 16) 1 0.000111( 25) 0 X 2 0.008333( 7) 3 0.031261( 17) 1 0.015475( 26) 0 7 B 8 0.000001( 8) 2 0.031266( 18) 3 0.000000( 27) 0 8 H 9 0.002455( 9) 8 -0.068194( 19) 2 -0.000666( 28) 0 9 H 9 -0.000926( 10) 8 -0.060712( 20) 2 -0.016768( 29) 0 10 H 9 0.002197( 11) 8 -0.064828( 21) 2 0.013367( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.068194479 RMS 0.030014691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 Trust test= 8.16D-01 RLast= 2.86D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00527 0.11022 R2 0.00000 -0.00040 1.30944 R4 -0.09655 -0.03118 0.00000 1.56185 R5 -0.10984 0.03168 0.00000 -0.95461 1.48051 R6 0.00000 -0.00021 0.00000 0.00000 -0.37570 R7 0.00000 -0.00039 -0.37570 0.00000 0.00000 R10 0.00000 0.00116 0.00000 0.00000 0.00000 A10 -0.00199 0.11999 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.110221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00399. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 3.75433 0.00833 0.00000 0.00000 0.00000 3.75433 R9 3.25145 0.00000 0.00001 0.00000 0.00001 3.25146 R2 2.31416 -0.00377 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.03286 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.02952 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00173 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00051 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00372 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.19373 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-7.189748D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R8 1.9867 -DE/DX = 0.0083 ! ! R9 1.7206 -DE/DX = 0. ! ! R2 1.2246 -DE/DX = -0.0038 ! ! R4 1.3744 -DE/DX = -0.0329 ! ! R5 2.599 -DE/DX = 0.0295 ! ! R6 3.6663 -DE/DX = 0.0017 ! ! R7 2.2919 -DE/DX = 0.0005 ! ! R10 1.2085 -DE/DX = 0.0037 ! ! A10 120.3884 -DE/DX = -0.1937 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 0.687203( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 1.720592( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 1.911803 9 5 1.720592 0.000000 1.911803 10 1 2.331930 1.042484 1.911803 11 1 2.331930 -0.521242 1.008986 12 1 2.331930 -0.521242 2.814620 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 1.911803 0.687203 2.114769 0.687203 1.911802 9 B 2.572047 1.852750 0.741834 1.852750 2.572046 10 H 3.190558 2.645168 1.291974 2.645168 3.190557 11 H 2.593770 2.399183 0.654492 2.870149 3.692109 12 H 3.692110 2.870149 1.705882 2.399183 2.593769 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 2.979128 2.979129 0.000000 9 B 3.440296 3.440297 1.720592 0.000000 10 H 3.924267 3.924268 2.554343 1.208514 0.000000 11 H 4.558408 3.165542 2.554343 1.208514 1.805635 12 H 3.165542 4.558409 2.554343 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -1.911803 -0.458787 0.000000 2 6 -0.687203 -0.458787 0.000000 3 6 0.687203 -0.458787 0.000000 4 6 1.911802 -0.458787 0.000000 5 1 2.979128 -0.458787 0.000000 6 1 -2.979129 -0.458786 0.000000 7 5 0.000000 1.261805 0.000000 8 1 0.000000 1.873143 1.042484 9 1 -0.902817 1.873143 -0.521242 10 1 0.902818 1.873143 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 12.5942619 4.2034769 3.2175257 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.1766679037 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.410D-05 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) = -178.740752922 A.U. after 21 cycles Convg = 0.7779D-08 -V/T = 2.0008 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.34413975D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13757390 words. Actual scratch disk usage= 12379589 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3456906751D-01 E2= -0.7864453543D-01 alpha-beta T2 = 0.1960898914D+00 E2= -0.4609224572D+00 beta-beta T2 = 0.3456906751D-01 E2= -0.7864453543D-01 ANorm= 0.1124823553D+01 E2 = -0.6182115281D+00 EUMP2 = -0.17935896445018D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 6.72D-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 -0.021265460 0.001960341 -0.014460319 2 6 -0.010796669 0.000904908 0.010411024 3 6 -0.010796656 0.000904911 -0.010412993 4 6 -0.021265439 0.001960338 0.014462254 5 1 0.002422902 -0.000223195 0.001494973 6 1 0.002422900 -0.000223194 -0.001494984 7 5 0.130474938 -0.005638722 0.000000029 8 1 -0.029407723 0.018156032 0.000000004 9 1 -0.020894404 -0.008900713 -0.009462072 10 1 -0.020894389 -0.008900705 0.009462084 ------------------------------------------------------------------- Cartesian Forces: Max 0.130474938 RMS 0.026620108 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.014460( 1) X 2 0.000000( 2) 1 0.049212( 12) 3 C 2 -0.010413( 3) 3 0.028042( 13) 1 0.002350( 22) 0 4 C 2 0.014462( 4) 3 0.104443( 14) 1 0.009628( 23) 0 5 H 2 0.001495( 5) 3 -0.016787( 15) 1 -0.001546( 24) 0 6 H 2 0.001495( 6) 3 -0.010494( 16) 1 0.000967( 25) 0 X 2 0.000000( 7) 3 -0.076980( 17) 1 -0.006862( 26) 0 7 B 8 0.059278( 8) 2 0.000000( 18) 3 0.000000( 27) 0 8 H 9 0.000786( 9) 8 -0.078908( 19) 2 0.000000( 28) 0 9 H 9 0.000338( 10) 8 -0.055770( 20) 2 -0.005865( 29) 0 10 H 9 0.000338( 11) 8 -0.055770( 21) 2 0.005865( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.104443232 RMS 0.035187553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00527 0.11022 R2 0.00000 -0.00040 1.30944 R4 -0.09655 -0.03118 0.00000 1.56185 R5 -0.10984 0.03168 0.00000 -0.95461 1.48051 R6 0.00000 -0.00021 0.00000 0.00000 -0.37570 R7 0.00000 -0.00039 -0.37570 0.00000 0.00000 R10 0.00000 0.00116 0.00000 0.00000 0.00000 A10 -0.00199 0.11999 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.110221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58286488D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 1.29863 0.00000 0.00000 0.00000 0.00000 1.29863 R9 3.25145 0.05928 0.00000 0.43572 0.43572 3.68716 R2 2.31416 0.01446 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.01041 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.01446 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00149 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00149 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00146 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.19045 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.059278 0.000450 NO RMS Force 0.059278 0.000300 NO Maximum Displacement 0.435718 0.001800 NO RMS Displacement 0.145239 0.001200 NO Predicted change in Energy=-1.046254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 0.687203( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 1.951164( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 1.911803 9 5 1.951164 0.000000 1.911803 10 1 2.562501 1.042484 1.911803 11 1 2.562501 -0.521242 1.008986 12 1 2.562501 -0.521242 2.814620 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 1.911803 0.687203 2.114769 0.687203 1.911802 9 B 2.731672 2.068644 0.688936 2.068644 2.731671 10 H 3.362763 2.850515 1.369463 2.850515 3.362763 11 H 2.802884 2.623851 0.796612 3.060436 3.841899 12 H 3.841900 3.060436 1.765295 2.623851 2.802884 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 2.979128 2.979129 0.000000 9 B 3.561214 3.561214 1.951164 0.000000 10 H 4.065512 4.065513 2.766439 1.208514 0.000000 11 H 4.680556 3.339038 2.766439 1.208514 1.805635 12 H 3.339038 4.680557 2.766439 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -1.911803 -0.513039 0.000000 2 6 -0.687203 -0.513039 0.000000 3 6 0.687203 -0.513039 0.000000 4 6 1.911802 -0.513039 0.000000 5 1 2.979128 -0.513039 0.000000 6 1 -2.979129 -0.513039 0.000000 7 5 0.000000 1.438125 0.000000 8 1 0.000000 2.049462 1.042484 9 1 -0.902817 2.049463 -0.521242 10 1 0.902818 2.049462 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 10.0933242 4.2034769 3.0259752 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.6930220718 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.524D-05 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RHF) = -178.768347247 A.U. after 15 cycles Convg = 0.4459D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.38484365D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13750080 words. Actual scratch disk usage= 12374955 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3316315629D-01 E2= -0.7603020291D-01 alpha-beta T2 = 0.1915948717D+00 E2= -0.4542170548D+00 beta-beta T2 = 0.3316315629D-01 E2= -0.7603020291D-01 ANorm= 0.1121570856D+01 E2 = -0.6062774606D+00 EUMP2 = -0.17937462470746D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 4.36D-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 -0.010898801 0.000976532 -0.008751924 2 6 -0.000385006 0.000685282 0.010946302 3 6 -0.000385007 0.000685282 -0.010948238 4 6 -0.010898795 0.000976531 0.008753862 5 1 0.002045185 -0.000165548 0.001299317 6 1 0.002045184 -0.000165548 -0.001299328 7 5 0.112109879 -0.003961082 0.000000002 8 1 -0.034566208 0.020841419 0.000000001 9 1 -0.029533216 -0.009936435 -0.014727709 10 1 -0.029533215 -0.009936433 0.014727715 ------------------------------------------------------------------- Cartesian Forces: Max 0.112109879 RMS 0.023968465 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.008752( 1) X 2 0.000000( 2) 1 0.025222( 12) 3 C 2 -0.010948( 3) 3 0.001000( 13) 1 0.001780( 22) 0 4 C 2 0.008754( 4) 3 0.053528( 14) 1 0.004796( 23) 0 5 H 2 0.001299( 5) 3 -0.014170( 15) 1 -0.001147( 24) 0 6 H 2 0.001299( 6) 3 -0.008858( 16) 1 0.000717( 25) 0 X 2 0.000000( 7) 3 -0.023995( 17) 1 -0.003886( 26) 0 7 B 8 0.018477( 8) 2 0.000000( 18) 3 0.000000( 27) 0 8 H 9 0.000493( 9) 8 -0.092173( 19) 2 0.000000( 28) 0 9 H 9 0.000348( 10) 8 -0.078655( 20) 2 -0.002445( 29) 0 10 H 9 0.000348( 11) 8 -0.078655( 21) 2 0.002445( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.092172999 RMS 0.029382516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.50D+00 RLast= 4.36D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00264 0.09364 R2 0.00000 0.00635 1.30944 R4 -0.09655 -0.01498 0.00000 1.56185 R5 -0.10984 0.02239 0.00000 -0.95461 1.48051 R6 0.00000 0.00012 0.00000 0.00000 -0.37570 R7 0.00000 0.00003 -0.37570 0.00000 0.00000 R10 0.00000 0.00089 0.00000 0.00000 0.00000 A10 -0.00199 0.12774 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.996 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 2.92114. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 1.29863 0.00000 0.00000 0.00000 0.00000 1.29863 R9 3.68716 0.01848 1.27279 0.00000 1.27279 4.95996 R2 2.31416 0.00875 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.01095 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.00875 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00130 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00130 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00119 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.24948 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.018477 0.000450 NO RMS Force 0.018477 0.000300 NO Maximum Displacement 1.272792 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-7.584949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 0.687203( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 2.624696( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 1.911803 9 5 2.624696 0.000000 1.911803 10 1 3.236034 1.042484 1.911803 11 1 3.236034 -0.521242 1.008986 12 1 3.236034 -0.521242 2.814620 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 1.911803 0.687203 2.114769 0.687203 1.911802 9 B 3.247156 2.713168 0.928705 2.713168 3.247155 10 H 3.900472 3.468564 1.756929 3.468564 3.900471 11 H 3.429528 3.284829 1.358662 3.643045 4.320381 12 H 4.320382 3.643045 2.080298 3.284829 3.429528 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 2.979128 2.979129 0.000000 9 B 3.970420 3.970421 2.624696 0.000000 10 H 4.520386 4.520387 3.399807 1.208514 0.000000 11 H 5.080660 3.880036 3.399807 1.208514 1.805635 12 H 3.880035 5.080661 3.399807 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -1.911803 -0.671517 0.000000 2 6 -0.687203 -0.671517 0.000000 3 6 0.687203 -0.671517 0.000000 4 6 1.911802 -0.671518 0.000000 5 1 2.979128 -0.671518 0.000000 6 1 -2.979129 -0.671516 0.000000 7 5 0.000001 1.953179 0.000000 8 1 0.000001 2.564517 1.042484 9 1 -0.902816 2.564517 -0.521242 10 1 0.902818 2.564517 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 5.8910093 4.2034769 2.4928531 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 117.8872994092 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.703D-05 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) = -178.788818646 A.U. after 14 cycles Convg = 0.4253D-08 -V/T = 2.0028 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.43273614D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13720840 words. Actual scratch disk usage= 12356065 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3080634598D-01 E2= -0.7187324263D-01 alpha-beta T2 = 0.1849500888D+00 E2= -0.4442667459D+00 beta-beta T2 = 0.3080634598D-01 E2= -0.7187324263D-01 ANorm= 0.1116495759D+01 E2 = -0.5880132312D+00 EUMP2 = -0.17937683187760D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 5.85D-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 -0.000390528 0.000169831 -0.002763943 2 6 0.001874530 0.000130577 0.003664305 3 6 0.001874518 0.000130577 -0.003666193 4 6 -0.000390527 0.000169831 0.002765852 5 1 0.000736012 -0.000054058 0.000712692 6 1 0.000736013 -0.000054057 -0.000712706 7 5 0.119388537 -0.001079497 -0.000000009 8 1 -0.041873766 0.024885086 0.000000000 9 1 -0.040977392 -0.012149144 -0.020960799 10 1 -0.040977397 -0.012149146 0.020960802 ------------------------------------------------------------------- Cartesian Forces: Max 0.119388537 RMS 0.026590326 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002764( 1) X 2 0.000000( 2) 1 0.000904( 12) 3 C 2 -0.003666( 3) 3 -0.004869( 13) 1 0.000339( 22) 0 4 C 2 0.002766( 4) 3 0.001918( 14) 1 0.000834( 23) 0 5 H 2 0.000713( 5) 3 -0.005099( 15) 1 -0.000375( 24) 0 6 H 2 0.000713( 6) 3 -0.003188( 16) 1 0.000234( 25) 0 X 2 0.000000( 7) 3 0.005766( 17) 1 -0.000640( 26) 0 7 B 8 -0.004440( 8) 2 0.000000( 18) 3 0.000000( 27) 0 8 H 9 0.000284( 9) 8 -0.111240( 19) 2 0.000000( 28) 0 9 H 9 0.000170( 10) 8 -0.108714( 20) 2 -0.000081( 29) 0 10 H 9 0.000170( 11) 8 -0.108715( 21) 2 0.000081( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.111240441 RMS 0.034718275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00264 0.09364 R2 0.00000 0.00635 1.30944 R4 -0.09655 -0.01498 0.00000 1.56185 R5 -0.10984 0.02239 0.00000 -0.95461 1.48051 R6 0.00000 0.00012 0.00000 0.00000 -0.37570 R7 0.00000 0.00003 -0.37570 0.00000 0.00000 R10 0.00000 0.00089 0.00000 0.00000 0.00000 A10 -0.00199 0.12774 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.093641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90519453D-06. Quartic linear search produced a step of -0.54577. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 1.29863 0.00000 0.00000 0.00000 0.00000 1.29863 R9 4.95996 -0.00444 -0.69465 0.00000 -0.69465 4.26531 R2 2.31416 0.00276 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.00367 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.00277 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00071 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00071 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00062 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.32867 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.004440 0.000450 NO RMS Force 0.004440 0.000300 NO Maximum Displacement 0.694650 0.001800 NO RMS Displacement 0.231550 0.001200 NO Predicted change in Energy=-2.259279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 0.687203( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 2.257103( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 1.911803 9 5 2.257103 0.000000 1.911803 10 1 2.868441 1.042484 1.911803 11 1 2.868441 -0.521242 1.008986 12 1 2.868441 -0.521242 2.814620 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 1.911803 0.687203 2.114769 0.687203 1.911802 9 B 2.957956 2.359399 0.733723 2.359399 2.957956 10 H 3.601349 3.128414 1.520924 3.128414 3.601349 11 H 3.085077 2.923378 1.035554 3.320815 4.052373 12 H 4.052374 3.320815 1.885218 2.923378 3.085076 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 2.979128 2.979129 0.000000 9 B 3.737609 3.737609 2.257103 0.000000 10 H 4.264965 4.264966 3.052004 1.208514 0.000000 11 H 4.854806 3.579206 3.052004 1.208514 1.805635 12 H 3.579206 4.854807 3.052004 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -1.911803 -0.585024 0.000000 2 6 -0.687203 -0.585025 0.000000 3 6 0.687203 -0.585025 0.000000 4 6 1.911802 -0.585025 0.000000 5 1 2.979128 -0.585025 0.000000 6 1 -2.979129 -0.585024 0.000000 7 5 0.000000 1.672078 0.000000 8 1 0.000001 2.283416 1.042484 9 1 -0.902817 2.283416 -0.521242 10 1 0.902818 2.283416 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 7.7676193 4.2034769 2.7767275 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.7739922627 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.639D-05 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) = -178.783424791 A.U. after 15 cycles Convg = 0.7136D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.41696522D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13742770 words. Actual scratch disk usage= 12370465 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3179470340D-01 E2= -0.7357599053D-01 alpha-beta T2 = 0.1876290418D+00 E2= -0.4482402320D+00 beta-beta T2 = 0.3179470340D-01 E2= -0.7357599053D-01 ANorm= 0.1118578763D+01 E2 = -0.5953922130D+00 EUMP2 = -0.17937881700376D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 4.36D-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 -0.003824643 0.000417720 -0.004945144 2 6 0.002389775 0.000347595 0.007114957 3 6 0.002389763 0.000347596 -0.007116861 4 6 -0.003824642 0.000417720 0.004947066 5 1 0.001374875 -0.000100118 0.001002719 6 1 0.001374876 -0.000100118 -0.001002731 7 5 0.112461290 -0.002236315 -0.000000009 8 1 -0.039013236 0.023300535 0.000000000 9 1 -0.036664027 -0.011197307 -0.018667661 10 1 -0.036664031 -0.011197309 0.018667666 ------------------------------------------------------------------- Cartesian Forces: Max 0.112461290 RMS 0.024866976 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.004945( 1) X 2 0.000000( 2) 1 0.008851( 12) 3 C 2 -0.007117( 3) 3 -0.006207( 13) 1 0.000903( 22) 0 4 C 2 0.004947( 4) 3 0.018784( 14) 1 0.002052( 23) 0 5 H 2 0.001003( 5) 3 -0.009526( 15) 1 -0.000694( 24) 0 6 H 2 0.001003( 6) 3 -0.005955( 16) 1 0.000434( 25) 0 X 2 0.000000( 7) 3 -0.000156( 17) 1 -0.001728( 26) 0 7 B 8 0.000120( 8) 2 0.000000( 18) 3 0.000000( 27) 0 8 H 9 0.000364( 9) 8 -0.103775( 19) 2 0.000000( 28) 0 9 H 9 0.000228( 10) 8 -0.097373( 20) 2 -0.000716( 29) 0 10 H 9 0.000228( 11) 8 -0.097373( 21) 2 0.000716( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.103774604 RMS 0.031853665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 4 Trust test= 8.79D-02 RLast= 6.95D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00132 0.03175 R2 0.00000 0.00647 1.30944 R4 -0.09655 -0.01080 0.00000 1.56185 R5 -0.10984 0.01449 0.00000 -0.95461 1.48051 R6 0.00000 0.00032 0.00000 0.00000 -0.37570 R7 0.00000 0.00027 -0.37570 0.00000 0.00000 R10 0.00000 0.00077 0.00000 0.00000 0.00000 A10 -0.00199 0.10628 0.00000 0.00361 -0.00452 R6 R7 R10 A10 R6 0.38180 R7 0.00000 0.40322 R10 0.00000 0.00000 0.72162 A10 0.00000 0.00000 0.00000 2.27337 Eigenvalues --- 0.031751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.01282. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R8 1.29863 0.00000 0.00000 0.00000 0.00000 1.29863 R9 4.26531 0.00012 0.00891 0.00000 0.00891 4.27421 R2 2.31416 0.00495 0.00000 0.00000 0.00000 2.31416 R4 2.59725 -0.00712 0.00000 0.00000 0.00000 2.59725 R5 4.91141 0.00495 0.00000 0.00000 0.00000 4.91141 R6 6.92836 0.00100 0.00000 0.00000 0.00000 6.92836 R7 4.33111 0.00100 0.00000 0.00000 0.00000 4.33111 R10 2.28376 0.00082 0.00000 0.00000 0.00000 2.28376 A10 2.10117 -0.29852 0.00000 0.00000 0.00000 2.10117 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008906 0.001800 NO RMS Displacement 0.002969 0.001200 NO Predicted change in Energy=-1.259229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.224600( 1) 3 X 2 2.000000( 2) 1 90.000( 12) 4 3 C 2 1.374406( 3) 3 90.000( 13) 1 180.000( 22) 0 5 4 C 2 2.599005( 4) 3 90.000( 14) 1 180.000( 23) 0 6 5 H 2 3.666331( 5) 3 90.000( 15) 1 180.000( 24) 0 7 6 H 2 2.291926( 6) 3 90.000( 16) 1 0.000( 25) 0 8 X 2 0.687203( 7) 3 90.000( 17) 1 180.000( 26) 0 9 7 B 8 2.261816( 8) 2 90.000( 18) 3 0.000( 27) 0 10 8 H 9 1.208514( 9) 8 120.388( 19) 2 90.000( 28) 0 11 9 H 9 1.208514( 10) 8 120.388( 20) 2 -30.000( 29) 0 12 10 H 9 1.208514( 11) 8 120.388( 21) 2 210.000( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 -1 2.000000 0.000000 1.224600 4 6 0.000000 0.000000 2.599006 5 6 0.000000 0.000000 3.823605 6 1 0.000000 0.000000 4.890931 7 1 0.000000 0.000000 -1.067326 8 -1 0.000000 0.000000 1.911803 9 5 2.261816 0.000000 1.911803 10 1 2.873154 1.042484 1.911803 11 1 2.873154 -0.521242 1.008986 12 1 2.873154 -0.521242 2.814620 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 X 2.345132 2.000000 0.000000 4 C 2.599006 1.374406 2.426725 0.000000 5 C 3.823605 2.599005 3.279455 1.224599 0.000000 6 H 4.890931 3.666331 4.176360 2.291925 1.067326 7 H 1.067326 2.291926 3.041862 3.666332 4.890931 8 X 1.911803 0.687203 2.114769 0.687203 1.911802 9 B 2.961554 2.363908 0.735388 2.363908 2.961553 10 H 3.605104 3.132736 1.523620 3.132736 3.605104 11 H 3.089459 2.928002 1.039510 3.324887 4.055710 12 H 4.055711 3.324887 1.887394 2.928002 3.089459 6 7 8 9 10 6 H 0.000000 7 H 5.958257 0.000000 8 X 2.979128 2.979129 0.000000 9 B 3.740457 3.740457 2.261816 0.000000 10 H 4.268136 4.268137 3.056433 1.208514 0.000000 11 H 4.857593 3.582984 3.056433 1.208514 1.805635 12 H 3.582984 4.857593 3.056433 1.208514 1.805635 11 12 11 H 0.000000 12 H 1.805635 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C1-C2-C5=180. X3-C2-C5= 90. C4-C2-C5= 0. C1-C2-H6=180. X3-C2-H6= 90. C4-C2-H6= 0. C5-C2-H6= 0. C1-C2-H7= 0. X3-C2-H7= 90. C4-C2-H7=180. C5-C2-H7=180. H6-C2-H7=180. C1-C2-X8=180. X3-C2-X8= 90. C4-C2-X8= 0. C5-C2-X8= 0. H6-C2-X8= 0. H7-C2-X8=180. C2-X8-B9= 90. X8-B9-H10=120.3884 X8-B9-H11=120.3884 H10-B9-H11= 96.6705 X8-B9-H12=120.3884 H10-B9-H12= 96.6705 H11-B9-H12= 96.6705 Stoichiometry C4H5B Framework group C1[X(C4H5B)] Deg. of freedom 24 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 -1.911803 -0.586133 0.000000 2 6 -0.687203 -0.586133 0.000000 3 6 0.687203 -0.586134 0.000000 4 6 1.911802 -0.586134 0.000000 5 1 2.979128 -0.586134 0.000000 6 1 -2.979129 -0.586133 0.000000 7 5 0.000000 1.675682 0.000000 8 1 0.000001 2.287020 1.042484 9 1 -0.902817 2.287020 -0.521242 10 1 0.902818 2.287020 -0.521242 ---------------------------------------------------------- Rotational constants (GHZ): 7.7382443 4.2034769 2.7729646 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 85 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. 85 basis functions 160 primitive gaussians 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.7189669717 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.640D-05 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -178.783554158 A.U. after 9 cycles Convg = 0.1463D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 6 85 NBasis= 85 NAE= 17 NBE= 17 NFC= 5 NFV= 0 NROrb= 80 NOA= 12 NOB= 12 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.41730872D+02 Disk-based method using N**3 memory for 12 occupieds at a time. Estimated scratch disk usage= 13742770 words. Actual scratch disk usage= 12370495 words. JobTyp=1 Pass 1: I= 6 to 17. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3177793072D-01 E2= -0.7354650832D-01 alpha-beta T2 = 0.1875824416D+00 E2= -0.4481703278D+00 beta-beta T2 = 0.3177793072D-01 E2= -0.7354650832D-01 ANorm= 0.1118542937D+01 E2 = -0.5952633444D+00 EUMP2 = -0.17937881750216D+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= 2 MinRaf= 0 MaxRaf= 2. 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= 3.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003753995 0.000412617 -0.004905164 2 6 0.002392537 0.000343509 0.007056034 3 6 0.002392526 0.000343509 -0.007057936 4 6 -0.003753994 0.000412617 0.004907084 5 1 0.001365081 -0.000099328 0.000998415 6 1 0.001365082 -0.000099328 -0.000998428 7 5 0.112544393 -0.002215746 -0.000000009 8 1 -0.039064530 0.023329282 0.000000000 9 1 -0.036743549 -0.011213565 -0.018710499 10 1 -0.036743553 -0.011213567 0.018710503 ------------------------------------------------------------------- Cartesian Forces: Max 0.112544393 RMS 0.024891073 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.004905( 1) X 2 0.000000( 2) 1 0.008687( 12) 3 C 2 -0.007058( 3) 3 -0.006214( 13) 1 0.000892( 22) 0 4 C 2 0.004907( 4) 3 0.018437( 14) 1 0.002027( 23) 0 5 H 2 0.000998( 5) 3 -0.009458( 15) 1 -0.000688( 24) 0 6 H 2 0.000998( 6) 3 -0.005912( 16) 1 0.000430( 25) 0 X 2 0.000000( 7) 3 0.000009( 17) 1 -0.001706( 26) 0 7 B 8 -0.000007( 8) 2 0.000000( 18) 3 0.000000( 27) 0 8 H 9 0.000363( 9) 8 -0.103909( 19) 2 0.000000( 28) 0 9 H 9 0.000227( 10) 8 -0.097582( 20) 2 -0.000701( 29) 0 10 H 9 0.000227( 11) 8 -0.097582( 21) 2 0.000701( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.103908863 RMS 0.031900681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 Trust test= 3.96D-01 RLast= 8.91D-03 DXMaxT set to 2.12D-01 The second derivative matrix: R8 R9 R2 R4 R5 R8 0.23872 R9 0.00066 0.01429 R2 0.00000 0.00548 1.30944 R4 -0.09655 -0.00871 0.00000 1.5618