Entering Link 1 = D:\G94W\l1.exe PID= 312. 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. --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 94, Revision E.1, 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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: x86-Win32-G94RevD.5 23-Nov-1996 23-Dec-1997 ********************************************* %chk=TWO --------------------- #RHF/6-311G** MP2 OPT --------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=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=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=4,6=6,7=101,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- HCN BH3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 R2 H 2 R3 1 A3 B 1 R4 2 A4 3 D4 0 N 3 R5 2 A5 1 D5 0 C 5 R6 3 A6 2 D6 0 H 2 R7 1 A7 3 D7 0 Variables: R2 2.02981 R3 2.02939 R4 1.21088 R5 2.13665 R6 1.15842 R7 4.1812 A3 59.99466 A4 32.98761 A5 61.63814 A6 146.73006 A7 75.97442 D4 -27.2498 D5 71.8612 D6 145.41091 D7 81.68876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(4,1) 1.2109 estimate D2E/DX2 ! ! R2 R(4,2) 1.2096 estimate D2E/DX2 ! ! R3 R(4,3) 1.2096 estimate D2E/DX2 ! ! R4 R(5,4) 1.4849 estimate D2E/DX2 ! ! R5 R(6,5) 1.1584 estimate D2E/DX2 ! ! R6 R(7,6) 1.0688 estimate D2E/DX2 ! ! A1 A(1,4,2) 113.9852 estimate D2E/DX2 ! ! A2 A(1,4,3) 113.9541 estimate D2E/DX2 ! ! A3 A(2,4,3) 114.0439 estimate D2E/DX2 ! ! A4 A(1,4,5) 104.4273 estimate D2E/DX2 ! ! A5 A(2,4,5) 104.4451 estimate D2E/DX2 ! ! A6 A(3,4,5) 104.466 estimate D2E/DX2 ! ! A7 L(4,5,6) 180. estimate D2E/DX2 ! ! A8 L(4,5,6) 180.0291 estimate D2E/DX2 ! ! A9 L(5,6,7) 179.9958 estimate D2E/DX2 ! ! A10 L(5,6,7) 179.9529 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 26 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 1 .000000 .000000 2.029808 3 1 1.757405 .000000 1.014952 4 5 .586106 .301862 1.015672 5 7 .585730 1.786739 1.015640 6 6 .586026 2.945157 1.015616 7 1 .586376 4.013948 1.016472 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 H 2.029808 .000000 3 H 2.029433 2.029385 .000000 4 B 1.210880 1.209592 1.209571 .000000 5 N 2.137064 2.136365 2.136647 1.484877 .000000 6 C 3.169993 3.169537 3.169555 2.643296 1.158418 7 H 4.181964 4.181203 4.181278 3.712086 2.227209 6 7 6 C .000000 7 H 1.068790 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 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 1 1.622977 1.044305 -.532489 2 1 1.622643 -.982777 -.637654 3 1 1.622750 -.060336 1.169970 4 5 1.320928 -.000320 .000200 5 7 -.163949 -.000022 -.000212 6 6 -1.322368 .000179 .000055 7 1 -2.391158 -.000516 .000333 ---------------------------------------------------------- Rotational constants (GHZ): 121.7406567 8.9703795 8.9702052 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 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. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.9396114877 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.110E-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -119.294743981 A.U. after 11 cycles Convg = .8957E-08 -V/T = 2.0011 S**2 = .0000 Range of M.O.s used for correlation: 4 78 NBasis= 78 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 75 NOA= 8 NOB= 8 NVA= 67 NVB= 67 Disk-based method using N**3 memory for 8 occupieds at a time. Estimated scratch disk usage= 8900364 words. Actual scratch disk usage= 7539142 words. Not enough memory for best loop length: LenScr= 3807021 LenERI= 5235952 MOrb= 8 NBasFn= 81 NHalf= 25 MxRSFn= 36 RSMin= 36 GoodMem= 5282608 Increasing memory by up to 1475587 words may improve performance. JobTyp=1 Pass 1: I= 4 to 11. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = .1909207165E-01 E2= -.5015003445E-01 alpha-beta T2 = .1201372682E+00 E2= -.3264825211E+00 beta-beta T2 = .1909207165E-01 E2= -.5015003445E-01 ANorm= .1076253414E+01 E2 = -.4267825900E+00 EUMP2 = -.11972152657089E+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. Inv2: IOpt= 1 Iter= 1 AM= 4.64E-16 Conv= 1.00E-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .001069207 -.001975310 .001895887 2 1 .000862189 -.002129213 -.001446569 3 1 -.001668392 -.002091903 .000045214 4 5 -.000296464 -.028907148 -.000496292 5 7 .000048192 .027327256 -.000014226 6 6 -.000006184 .009074979 .000040140 7 1 -.000008548 -.001298661 -.000024153 ------------------------------------------------------------------- Cartesian Forces: Max .028907148 RMS .008970729 Internal Forces: Max .035103564 RMS .009211742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.68538 -11.36793 -7.52963 -1.32079 -.90576 Alpha occ. eigenvalues -- -.81875 -.59287 -.59284 -.55110 -.40833 Alpha occ. eigenvalues -- -.40801 Alpha virt. eigenvalues -- .11044 .11046 .11826 .20549 .26050 Alpha virt. eigenvalues -- .28413 .28421 .31726 .36672 .36678 Alpha virt. eigenvalues -- .49631 .55532 .55536 .65783 .72532 Alpha virt. eigenvalues -- .73295 .73345 .75681 .79159 .89367 Alpha virt. eigenvalues -- .89372 1.05886 1.11055 1.11058 1.25924 Alpha virt. eigenvalues -- 1.33793 1.33807 1.41877 1.44506 1.44521 Alpha virt. eigenvalues -- 1.48527 1.48533 1.64628 1.68515 1.85984 Alpha virt. eigenvalues -- 1.86021 2.01793 2.01827 2.02239 2.17627 Alpha virt. eigenvalues -- 2.25780 2.25828 2.35255 2.35309 2.45480 Alpha virt. eigenvalues -- 2.45505 2.45806 2.71232 2.84061 2.84085 Alpha virt. eigenvalues -- 2.91153 2.91193 2.95115 3.00279 3.00307 Alpha virt. eigenvalues -- 3.11865 3.27241 3.42541 3.42588 3.50615 Alpha virt. eigenvalues -- 4.05803 4.31840 4.31846 5.24710 15.61548 Alpha virt. eigenvalues -- 25.39939 37.10551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .765504 -.032483 -.032548 .421525 -.024466 -.004354 2 H -.032483 .765136 -.032453 .421633 -.024505 -.004329 3 H -.032548 -.032453 .765069 .421708 -.024477 -.004354 4 B .421525 .421633 .421708 3.618088 .280439 -.062796 5 N -.024466 -.024505 -.024477 .280439 6.140204 .819038 6 C -.004354 -.004329 -.004354 -.062796 .819038 4.606252 7 H -.000174 -.000174 -.000173 .001431 -.014473 .379572 7 1 H -.000174 2 H -.000174 3 H -.000173 4 B .001431 5 N -.014473 6 C .379572 7 H .372573 Total atomic charges: 1 1 H -.093004 2 H -.092825 3 H -.092771 4 B -.102028 5 N -.151761 6 C .270971 7 H .261418 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 H .000000 3 H .000000 4 B -.380628 5 N -.151761 6 C .532389 7 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 176.8741 Charge= .0000 electrons Dipole moment (Debye): X= -6.6399 Y= -.0027 Z= .0016 Tot= 6.6399 Quadrupole moment (Debye-Ang): XX= -16.3218 YY= -21.5927 ZZ= -21.5901 XY= -.0022 XZ= .0009 YZ= .0019 Octapole moment (Debye-Ang**2): XXX= -41.5871 YYY= -.0887 ZZZ= -.5058 XYY= -6.8958 XXY= -.0128 XXZ= .0080 XZZ= -6.8920 YZZ= .0770 YYZ= .5108 XYZ= .0028 Hexadecapole moment (Debye-Ang**3): XXXX= -169.5777 YYYY= -38.8402 ZZZZ= -38.8181 XXXY= -.0069 XXXZ= .0047 YYYX= -.1135 YYYZ= .0053 ZZZX= -.6425 ZZZY= .0060 XXYY= -45.5012 XXZZ= -45.4908 YYZZ= -12.9430 XXYZ= .0064 YYXZ= .6503 ZZXY= .0977 N-N= 5.893961148768E+01 E-N=-3.952637542482E+02 KE= 1.191578137948E+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 .23888 R2 .00000 .23978 R3 .00000 .00000 .23980 R4 .00000 .00000 .00000 .34017 R5 .00000 .00000 .00000 .00000 1.28834 R6 .00000 .00000 .00000 .00000 .00000 A1 .00000 .00000 .00000 .00000 .00000 A2 .00000 .00000 .00000 .00000 .00000 A3 .00000 .00000 .00000 .00000 .00000 A4 .00000 .00000 .00000 .00000 .00000 A5 .00000 .00000 .00000 .00000 .00000 A6 .00000 .00000 .00000 .00000 .00000 A7 .00000 .00000 .00000 .00000 .00000 A8 .00000 .00000 .00000 .00000 .00000 A9 .00000 .00000 .00000 .00000 .00000 A10 .00000 .00000 .00000 .00000 .00000 R6 A1 A2 A3 A4 R6 .37383 A1 .00000 .16000 A2 .00000 .00000 .16000 A3 .00000 .00000 .00000 .16000 A4 .00000 .00000 .00000 .00000 .16000 A5 .00000 .00000 .00000 .00000 .00000 A6 .00000 .00000 .00000 .00000 .00000 A7 .00000 .00000 .00000 .00000 .00000 A8 .00000 .00000 .00000 .00000 .00000 A9 .00000 .00000 .00000 .00000 .00000 A10 .00000 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .16000 A6 .00000 .16000 A7 .00000 .00000 .25000 A8 .00000 .00000 .00000 .25000 A9 .00000 .00000 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .16000 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .23888 .23978 .23980 Eigenvalues --- .25000 .25000 .34017 .37383 1.28834 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.00742626E-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .04708890 RMS(Int)= .00034239 Iteration 2 RMS(Cart)= .00030552 RMS(Int)= .00018736 Iteration 3 RMS(Cart)= .00000688 RMS(Int)= .00018730 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28823 -.00162 .00000 -.00665 -.00665 2.28158 R2 2.28580 -.00110 .00000 -.00451 -.00451 2.28129 R3 2.28576 -.00109 .00000 -.00449 -.00449 2.28127 R4 2.80601 .03510 .00000 .10199 .10199 2.90800 R5 2.18909 .00778 .00000 .00602 .00602 2.19511 R6 2.01972 -.00130 .00000 -.00344 -.00344 2.01628 A1 1.98942 -.00274 .00000 -.01669 -.01703 1.97238 A2 1.98887 -.00268 .00000 -.01636 -.01670 1.97217 A3 1.99044 -.00279 .00000 -.01704 -.01738 1.97306 A4 1.82260 .00347 .00000 .02115 .02089 1.84349 A5 1.82291 .00348 .00000 .02121 .02094 1.84385 A6 1.82328 .00341 .00000 .02079 .02052 1.84379 A7 3.14159 .00001 .00000 .00004 .00004 3.14164 A8 3.14210 -.00005 .00000 -.00021 -.00021 3.14189 A9 3.14152 .00002 .00000 .00010 .00010 3.14162 A10 3.14077 .00005 .00000 .00028 .00028 3.14106 Item Value Threshold Converged? Maximum Force .035104 .000450 NO RMS Force .009212 .000300 NO Maximum Displacement .082134 .001800 NO RMS Displacement .046876 .001200 NO Predicted change in Energy=-1.978303E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.581259 -1.659706 -1.007250 2 1 -.581553 -1.660334 1.006330 3 1 1.162504 -1.660024 -.000668 4 5 -.000009 -1.334621 -.000180 5 7 -.000114 .204229 .000008 6 6 .000155 1.365831 .000100 7 1 .000372 2.432802 .000757 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 H 2.013580 .000000 3 H 2.013434 2.013897 .000000 4 B 1.207361 1.207206 1.207197 .000000 5 N 2.196941 2.197123 2.197071 1.538849 .000000 6 C 3.241399 3.241691 3.241428 2.700452 1.161602 7 H 4.254761 4.254830 4.254619 3.767423 2.228574 6 7 6 C .000000 7 H 1.066972 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 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 1 1.678308 -.181819 1.148259 2 1 1.678571 1.085301 -.416641 3 1 1.678306 -.903870 -.731252 4 5 1.352994 .000001 -.000146 5 7 -.185855 .000120 .000067 6 6 -1.347457 -.000092 .000048 7 1 -2.414429 .000096 -.000396 ---------------------------------------------------------- Rotational constants (GHZ): 123.6714675 8.5915649 8.5914029 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 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. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.1211973731 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.236E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -119.298034297 A.U. after 13 cycles Convg = .6510E-08 -V/T = 2.0018 S**2 = .0000 Range of M.O.s used for correlation: 4 78 NBasis= 78 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 75 NOA= 8 NOB= 8 NVA= 67 NVB= 67 Disk-based method using N**3 memory for 8 occupieds at a time. Estimated scratch disk usage= 8900364 words. Actual scratch disk usage= 7539186 words. Not enough memory for best loop length: LenScr= 3807109 LenERI= 5235952 MOrb= 8 NBasFn= 81 NHalf= 25 MxRSFn= 36 RSMin= 36 GoodMem= 5282608 Increasing memory by up to 1475499 words may improve performance. JobTyp=1 Pass 1: I= 4 to 11. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = .1902762396E-01 E2= -.4978597235E-01 alpha-beta T2 = .1204203426E+00 E2= -.3263218108E+00 beta-beta T2 = .1902762396E-01 E2= -.4978597235E-01 ANorm= .1076325039E+01 E2 = -.4258937555E+00 EUMP2 = -.11972392805278E+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. Inv2: IOpt= 1 Iter= 1 AM= 8.77E-16 Conv= 1.00E-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000098300 .001724361 .000187550 2 1 .000102145 .001718223 -.000129652 3 1 -.000156086 .001719574 .000032233 4 5 -.000059507 -.016507599 -.000108607 5 7 .000024365 .012215781 .000008375 6 6 -.000007367 -.001329146 .000025613 7 1 -.000001850 .000458806 -.000015512 ------------------------------------------------------------------- Cartesian Forces: Max .016507599 RMS .004539249 Internal Forces: Max .011345442 RMS .003107164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.21E+00 RLast= 1.13E-01 DXMaxT set to 3.38E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .23853 R2 -.00029 .23956 R3 -.00028 -.00022 .23958 R4 .00661 .00578 .00572 .21962 R5 .00045 .00077 .00076 -.00113 1.29748 R6 .00003 -.00008 -.00007 -.00232 -.00243 A1 .00031 -.00003 -.00003 -.01136 -.00749 A2 .00032 -.00003 -.00002 -.01157 -.00750 A3 .00029 -.00005 -.00004 -.01086 -.00738 A4 -.00038 .00004 .00004 .01382 .00915 A5 -.00039 .00004 .00003 .01418 .00929 A6 -.00040 .00003 .00002 .01423 .00922 A7 .00000 .00000 .00000 -.00008 -.00002 A8 -.00001 -.00001 -.00001 .00023 .00002 A9 .00000 .00000 .00000 -.00004 .00000 A10 .00001 .00001 .00001 -.00028 -.00005 R6 A1 A2 A3 A4 R6 .37442 A1 .00172 .16489 A2 .00172 .00488 .16487 A3 .00170 .00485 .00484 .16481 A4 -.00210 -.00598 -.00596 -.00593 .16730 A5 -.00213 -.00605 -.00604 -.00600 .00740 A6 -.00212 -.00600 -.00598 -.00595 .00733 A7 .00000 .00001 .00000 .00001 -.00001 A8 .00000 .00001 .00001 .00001 -.00001 A9 .00000 -.00001 -.00001 -.00001 .00001 A10 .00001 .00001 .00001 .00001 -.00001 A5 A6 A7 A8 A9 A5 .16749 A6 .00742 .16735 A7 -.00001 -.00001 .25000 A8 -.00001 -.00001 .00000 .25000 A9 .00001 .00001 .00000 .00000 .16000 A10 -.00001 -.00001 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .15999 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .17396 .23185 .23922 .23979 Eigenvalues --- .24859 .25000 .25001 .37460 1.29788 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.44495074E-04. Quartic linear search produced a step of .37015. Iteration 1 RMS(Cart)= .01505053 RMS(Int)= .00017763 Iteration 2 RMS(Cart)= .00010470 RMS(Int)= .00014466 Iteration 3 RMS(Cart)= .00000117 RMS(Int)= .00014466 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28158 -.00067 -.00246 -.00267 -.00513 2.27645 R2 2.28129 -.00062 -.00167 -.00276 -.00442 2.27686 R3 2.28127 -.00061 -.00166 -.00272 -.00438 2.27689 R4 2.90800 .01135 .03775 .02605 .06381 2.97181 R5 2.19511 -.00087 .00223 -.00227 -.00004 2.19507 R6 2.01628 .00046 -.00127 .00235 .00108 2.01736 A1 1.97238 .00182 -.00630 .01805 .01149 1.98387 A2 1.97217 .00184 -.00618 .01818 .01174 1.98392 A3 1.97306 .00176 -.00643 .01760 .01091 1.98397 A4 1.84349 -.00211 .00773 -.02095 -.01344 1.83005 A5 1.84385 -.00216 .00775 -.02137 -.01383 1.83002 A6 1.84379 -.00216 .00759 -.02130 -.01392 1.82987 A7 3.14164 .00001 .00002 .00004 .00006 3.14170 A8 3.14189 -.00002 -.00008 -.00009 -.00017 3.14172 A9 3.14162 .00000 .00004 .00002 .00006 3.14168 A10 3.14106 .00003 .00011 .00023 .00034 3.14139 Item Value Threshold Converged? Maximum Force .011345 .000450 NO RMS Force .003107 .000300 NO Maximum Displacement .040948 .001800 NO RMS Displacement .015013 .001200 NO Predicted change in Energy=-4.818504E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.582329 -1.683150 -1.008878 2 1 -.582483 -1.683763 1.008091 3 1 1.164516 -1.683416 -.000479 4 5 -.000133 -1.374663 -.000386 5 7 -.000031 .197950 .000078 6 6 .000195 1.359530 .000298 7 1 .000314 2.427073 .000716 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 H 2.016969 .000000 3 H 2.017012 2.017231 .000000 4 B 1.204646 1.204865 1.204880 .000000 5 N 2.212601 2.212733 2.212625 1.572614 .000000 6 C 3.258171 3.258342 3.258092 2.734194 1.161580 7 H 4.272317 4.272403 4.272176 3.801736 2.229123 6 7 6 C .000000 7 H 1.067543 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 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 1 -1.685576 -.089845 1.160941 2 1 -1.685675 -.960586 -.658392 3 1 -1.685386 1.050627 -.502688 4 5 -1.376766 .000021 .000022 5 7 .195848 -.000075 -.000002 6 6 1.357428 .000042 .000025 7 1 2.424970 -.000024 -.000105 ---------------------------------------------------------- Rotational constants (GHZ): 123.2508513 8.4164950 8.4164025 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 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. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.7420698589 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.291E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -119.299478396 A.U. after 15 cycles Convg = .1640E-08 -V/T = 2.0020 S**2 = .0000 Range of M.O.s used for correlation: 4 78 NBasis= 78 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 75 NOA= 8 NOB= 8 NVA= 67 NVB= 67 Disk-based method using N**3 memory for 8 occupieds at a time. Estimated scratch disk usage= 8858082 words. Actual scratch disk usage= 7509645 words. Not enough memory for best loop length: LenScr= 3807211 LenERI= 5235952 MOrb= 8 NBasFn= 81 NHalf= 25 MxRSFn= 36 RSMin= 36 GoodMem= 5282608 Increasing memory by up to 1475397 words may improve performance. JobTyp=1 Pass 1: I= 4 to 11. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = .1893766933E-01 E2= -.4952466054E-01 alpha-beta T2 = .1203153454E+00 E2= -.3259818080E+00 beta-beta T2 = .1893766933E-01 E2= -.4952466054E-01 ANorm= .1076192680E+01 E2 = -.4250311291E+00 EUMP2 = -.11972450952477E+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. Inv2: IOpt= 1 Iter= 1 AM= 4.47E-16 Conv= 1.00E-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000225901 .001100040 -.000394967 2 1 -.000176088 .001122675 .000318261 3 1 .000356633 .001116269 .000004803 4 5 .000048961 -.006361215 .000072143 5 7 .000000436 .004092720 -.000006594 6 6 -.000006169 -.001178688 .000011113 7 1 .000002128 .000108198 -.000004758 ------------------------------------------------------------------- Cartesian Forces: Max .006361215 RMS .001729400 Internal Forces: Max .003022230 RMS .001206667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.21E+00 RLast= 7.14E-02 DXMaxT set to 3.38E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .23910 R2 .00012 .23984 R3 .00011 .00006 .23985 R4 .00456 .00492 .00494 .16773 R5 -.00113 -.00041 -.00040 .01574 1.30115 R6 .00000 -.00010 -.00009 -.00312 -.00248 A1 .00127 .00073 .00072 -.02700 -.00884 A2 .00126 .00072 .00072 -.02718 -.00880 A3 .00125 .00071 .00071 -.02624 -.00878 A4 -.00165 -.00096 -.00096 .03363 .01102 A5 -.00164 -.00095 -.00095 .03396 .01111 A6 -.00163 -.00094 -.00094 .03383 .01099 A7 -.00001 -.00001 -.00001 -.00001 .00001 A8 -.00001 -.00001 -.00001 .00031 -.00001 A9 -.00001 .00000 .00000 .00001 .00002 A10 .00001 .00001 .00001 -.00046 -.00002 R6 A1 A2 A3 A4 R6 .37447 A1 .00171 .16471 A2 .00171 .00466 .16462 A3 .00169 .00472 .00468 .16473 A4 -.00208 -.00585 -.00579 -.00587 .16729 A5 -.00211 -.00590 -.00584 -.00591 .00734 A6 -.00209 -.00582 -.00576 -.00583 .00724 A7 .00000 -.00001 -.00001 -.00001 .00001 A8 .00000 .00004 .00004 .00004 -.00005 A9 .00000 -.00002 -.00002 -.00002 .00002 A10 .00001 -.00002 -.00002 -.00002 .00003 A5 A6 A7 A8 A9 A5 .16740 A6 .00729 .16719 A7 .00001 .00001 .25000 A8 -.00005 -.00005 .00000 .25000 A9 .00002 .00002 .00000 .00000 .16000 A10 .00003 .00003 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .10512 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16001 .23912 .23979 .24022 Eigenvalues --- .25000 .25000 .25712 .37473 1.30196 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.66869193E-05. Quartic linear search produced a step of .64287. Iteration 1 RMS(Cart)= .00936345 RMS(Int)= .00022144 Iteration 2 RMS(Cart)= .00015789 RMS(Int)= .00016377 Iteration 3 RMS(Cart)= .00000244 RMS(Int)= .00016376 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27645 .00016 -.00330 .00238 -.00092 2.27554 R2 2.27686 .00006 -.00284 .00174 -.00110 2.27576 R3 2.27689 .00006 -.00282 .00170 -.00112 2.27577 R4 2.97181 .00302 .04102 -.00180 .03922 3.01103 R5 2.19507 -.00107 -.00003 -.00060 -.00063 2.19444 R6 2.01736 .00011 .00069 -.00049 .00021 2.01757 A1 1.98387 .00132 .00738 .00571 .01280 1.99667 A2 1.98392 .00131 .00755 .00560 .01286 1.99678 A3 1.98397 .00130 .00701 .00573 .01245 1.99642 A4 1.83005 -.00162 -.00864 -.00715 -.01602 1.81403 A5 1.83002 -.00162 -.00889 -.00699 -.01612 1.81389 A6 1.82987 -.00160 -.00895 -.00686 -.01605 1.81383 A7 3.14170 .00000 .00004 -.00005 -.00001 3.14169 A8 3.14172 .00000 -.00011 .00002 -.00009 3.14163 A9 3.14168 .00000 .00004 -.00005 -.00001 3.14166 A10 3.14139 .00001 .00022 .00000 .00022 3.14161 Item Value Threshold Converged? Maximum Force .003022 .000450 NO RMS Force .001207 .000300 NO Maximum Displacement .031950 .001800 NO RMS Displacement .009362 .001200 NO Predicted change in Energy=-1.482667E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.584555 -1.683271 -1.012674 2 1 -.584508 -1.683849 1.011791 3 1 1.168719 -1.683597 -.000353 4 5 -.000149 -1.393673 -.000444 5 7 .000012 .199696 .000108 6 6 .000177 1.360942 .000402 7 1 .000255 2.428594 .000656 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 H 2.024465 .000000 3 H 2.024540 2.024411 .000000 4 B 1.204162 1.204283 1.204287 .000000 5 N 2.216532 2.216508 2.216454 1.593369 .000000 6 C 3.261207 3.261213 3.261089 2.754615 1.161246 7 H 4.275077 4.275106 4.274977 3.822268 2.228899 6 7 6 C .000000 7 H 1.067653 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 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 1 -1.682401 1.114165 -.353136 2 1 -1.682396 -.251349 1.141464 3 1 -1.682243 -.863049 -.788318 4 5 -1.392448 .000049 -.000037 5 7 .200922 -.000005 .000041 6 6 1.362167 -.000006 -.000014 7 1 2.429820 .000059 -.000027 ---------------------------------------------------------- Rotational constants (GHZ): 122.3512943 8.3237372 8.3236954 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 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. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.5357769532 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.320E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -119.300170748 A.U. after 13 cycles Convg = .4091E-08 -V/T = 2.0020 S**2 = .0000 Range of M.O.s used for correlation: 4 78 NBasis= 78 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 75 NOA= 8 NOB= 8 NVA= 67 NVB= 67 Disk-based method using N**3 memory for 8 occupieds at a time. Estimated scratch disk usage= 8858082 words. Actual scratch disk usage= 7509652 words. Not enough memory for best loop length: LenScr= 3807225 LenERI= 5235952 MOrb= 8 NBasFn= 81 NHalf= 25 MxRSFn= 36 RSMin= 36 GoodMem= 5282608 Increasing memory by up to 1475383 words may improve performance. JobTyp=1 Pass 1: I= 4 to 11. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = .1887755395E-01 E2= -.4936121173E-01 alpha-beta T2 = .1202307226E+00 E2= -.3257374030E+00 beta-beta T2 = .1887755395E-01 E2= -.4936121173E-01 ANorm= .1076097500E+01 E2 = -.4244598264E+00 EUMP2 = -.11972463057408E+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. Inv2: IOpt= 1 Iter= 1 AM= 3.34E-16 Conv= 1.00E-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000068465 .000040353 -.000126966 2 1 -.000056411 .000048861 .000082537 3 1 .000096064 .000044437 -.000011768 4 5 .000034554 .000089259 .000063723 5 7 -.000004130 .000015365 -.000009711 6 6 -.000003869 -.000293952 .000000630 7 1 .000002258 .000055676 .000001555 ------------------------------------------------------------------- Cartesian Forces: Max .000293952 RMS .000084306 Internal Forces: Max .000238276 RMS .000108949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 8.16E-01 RLast= 5.29E-02 DXMaxT set to 3.38E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .23907 R2 .00013 .23987 R3 .00012 .00008 .23987 R4 .00491 .00535 .00538 .14938 R5 -.00014 .00016 .00015 .01222 1.29531 R6 -.00016 -.00020 -.00019 -.00357 -.00180 A1 .00051 .00030 .00031 -.02600 -.00506 A2 .00050 .00029 .00030 -.02609 -.00506 A3 .00051 .00029 .00031 -.02544 -.00501 A4 -.00075 -.00047 -.00048 .03324 .00618 A5 -.00072 -.00045 -.00046 .03339 .00629 A6 -.00071 -.00044 -.00046 .03322 .00623 A7 -.00001 -.00001 -.00001 .00009 -.00002 A8 -.00001 -.00001 -.00001 .00034 -.00001 A9 -.00001 .00000 .00000 .00005 .00000 A10 .00001 .00001 .00001 -.00048 -.00001 R6 A1 A2 A3 A4 R6 .37445 A1 .00118 .16226 A2 .00118 .00226 .16225 A3 .00116 .00224 .00224 .16223 A4 -.00139 -.00257 -.00256 -.00256 .16294 A5 -.00143 -.00266 -.00265 -.00265 .00304 A6 -.00142 -.00263 -.00262 -.00262 .00300 A7 .00001 .00003 .00003 .00003 -.00003 A8 .00000 .00004 .00004 .00003 -.00005 A9 .00000 .00000 .00001 .00000 .00000 A10 .00000 -.00003 -.00003 -.00003 .00004 A5 A6 A7 A8 A9 A5 .16314 A6 .00310 .16307 A7 -.00003 -.00003 .25000 A8 -.00005 -.00005 .00000 .25000 A9 .00000 .00000 .00000 .00000 .16000 A10 .00004 .00004 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .08798 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .23358 .23912 .23979 Eigenvalues --- .24306 .25000 .25000 .37461 1.29564 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.05533695E-07. Quartic linear search produced a step of -.00456. Iteration 1 RMS(Cart)= .00063775 RMS(Int)= .00000048 Iteration 2 RMS(Cart)= .00000012 RMS(Int)= .00000047 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27554 .00013 .00000 .00056 .00056 2.27610 R2 2.27576 .00008 .00001 .00037 .00038 2.27614 R3 2.27577 .00008 .00001 .00036 .00037 2.27614 R4 3.01103 -.00022 -.00018 -.00098 -.00116 3.00987 R5 2.19444 -.00024 .00000 -.00017 -.00016 2.19427 R6 2.01757 .00006 .00000 .00013 .00013 2.01770 A1 1.99667 .00007 -.00006 .00030 .00024 1.99691 A2 1.99678 .00006 -.00006 .00024 .00018 1.99695 A3 1.99642 .00009 -.00006 .00042 .00036 1.99679 A4 1.81403 -.00011 .00007 -.00050 -.00043 1.81360 A5 1.81389 -.00010 .00007 -.00039 -.00032 1.81357 A6 1.81383 -.00009 .00007 -.00035 -.00027 1.81355 A7 3.14169 -.00001 .00000 -.00003 -.00003 3.14165 A8 3.14163 .00000 .00000 .00001 .00001 3.14164 A9 3.14166 .00000 .00000 -.00003 -.00003 3.14163 A10 3.14161 .00000 .00000 -.00002 -.00002 3.14159 Item Value Threshold Converged? Maximum Force .000238 .000450 YES RMS Force .000109 .000300 YES Maximum Displacement .001078 .001800 YES RMS Displacement .000638 .001200 YES Predicted change in Energy=-3.053393E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(4,1) 1.2042 -DE/DX = 0.0001 ! ! R2 R(4,2) 1.2043 -DE/DX = 0.0001 ! ! R3 R(4,3) 1.2043 -DE/DX = 0.0001 ! ! R4 R(5,4) 1.5934 -DE/DX = -0.0002 ! ! R5 R(6,5) 1.1612 -DE/DX = -0.0002 ! ! R6 R(7,6) 1.0677 -DE/DX = 0.0001 ! ! A1 A(1,4,2) 114.4006 -DE/DX = 0.0001 ! ! A2 A(1,4,3) 114.4068 -DE/DX = 0.0001 ! ! A3 A(2,4,3) 114.3866 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 103.936 -DE/DX = -0.0001 ! ! A5 A(2,4,5) 103.9285 -DE/DX = -0.0001 ! ! A6 A(3,4,5) 103.9246 -DE/DX = -0.0001 ! ! A7 L(4,5,6) 180.0053 -DE/DX = 0. ! ! A8 L(4,5,6) 180.0023 -DE/DX = 0. ! ! A9 L(5,6,7) 180.004 -DE/DX = 0. ! ! A10 L(5,6,7) 180.0009 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.584569 -1.682046 -1.012691 2 1 -.584522 -1.682623 1.011774 3 1 1.168704 -1.682371 -.000370 4 5 -.000164 -1.392448 -.000461 5 7 -.000002 .200922 .000091 6 6 .000163 1.362167 .000386 7 1 .000241 2.429820 .000639 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 H 2.024465 .000000 3 H 2.024540 2.024411 .000000 4 B 1.204162 1.204283 1.204287 .000000 5 N 2.216532 2.216508 2.216454 1.593369 .000000 6 C 3.261207 3.261213 3.261089 2.754615 1.161246 7 H 4.275077 4.275106 4.274977 3.822268 2.228899 6 7 6 C .000000 7 H 1.067653 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 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 1 -1.682401 1.114165 -.353136 2 1 -1.682396 -.251349 1.141464 3 1 -1.682243 -.863049 -.788318 4 5 -1.392448 .000049 -.000037 5 7 .200922 -.000005 .000041 6 6 1.362167 -.000006 -.000014 7 1 2.429820 .000059 -.000027 ---------------------------------------------------------- Rotational constants (GHZ): 122.3512943 8.3237372 8.3236954 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 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. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.5357769532 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.68237 -11.36789 -7.53715 -1.31203 -.88860 Alpha occ. eigenvalues -- -.80295 -.58116 -.58115 -.55754 -.41481 Alpha occ. eigenvalues -- -.41476 Alpha virt. eigenvalues -- .11338 .11338 .11826 .20730 .25479 Alpha virt. eigenvalues -- .28249 .28251 .30883 .36805 .36805 Alpha virt. eigenvalues -- .48414 .55542 .55544 .62345 .72816 Alpha virt. eigenvalues -- .73647 .73654 .74038 .79128 .88486 Alpha virt. eigenvalues -- .88487 1.07043 1.10858 1.10859 1.27651 Alpha virt. eigenvalues -- 1.34798 1.34803 1.38470 1.44376 1.44378 Alpha virt. eigenvalues -- 1.46077 1.46079 1.58056 1.68634 1.86629 Alpha virt. eigenvalues -- 1.86635 2.01179 2.01181 2.01416 2.16712 Alpha virt. eigenvalues -- 2.25129 2.25132 2.33968 2.33977 2.44474 Alpha virt. eigenvalues -- 2.44483 2.45803 2.69748 2.83626 2.83633 Alpha virt. eigenvalues -- 2.84742 2.90607 2.90611 2.99329 2.99335 Alpha virt. eigenvalues -- 3.12088 3.26775 3.35881 3.35892 3.50536 Alpha virt. eigenvalues -- 4.07046 4.29799 4.29800 5.16201 15.53055 Alpha virt. eigenvalues -- 25.37865 37.08740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .758544 -.033396 -.033387 .425600 -.021399 -.003161 2 H -.033396 .758610 -.033412 .425585 -.021401 -.003161 3 H -.033387 -.033412 .758612 .425585 -.021406 -.003164 4 B .425600 .425585 .425585 3.589136 .213733 -.042836 5 N -.021399 -.021401 -.021406 .213733 6.249116 .831199 6 C -.003161 -.003161 -.003164 -.042836 .831199 4.569672 7 H -.000144 -.000144 -.000144 .001038 -.015967 .380386 7 1 H -.000144 2 H -.000144 3 H -.000144 4 B .001038 5 N -.015967 6 C .380386 7 H .376304 Total atomic charges: 1 1 H -.092656 2 H -.092681 3 H -.092684 4 B -.037840 5 N -.213876 6 C .271065 7 H .258672 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 H .000000 3 H .000000 4 B -.315862 5 N -.213876 6 C .529737 7 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 185.4994 Charge= .0000 electrons Dipole moment (Debye): X= 6.6585 Y= .0004 Z= -.0001 Tot= 6.6585 Quadrupole moment (Debye-Ang): XX= -15.9393 YY= -21.6699 ZZ= -21.6705 XY= -.0004 XZ= .0000 YZ= -.0002 Octapole moment (Debye-Ang**2): XXX= 43.1098 YYY= -.3027 ZZZ= -.3996 XYY= 7.1012 XXY= .0016 XXZ= -.0006 XZZ= 7.1021 YZZ= .3042 YYZ= .3997 XYZ= .0002 Hexadecapole moment (Debye-Ang**3): XXXX= -179.8261 YYYY= -38.7265 ZZZZ= -38.7278 XXXY= -.0008 XXXZ= .0005 YYYX= .3941 YYYZ= -.0004 ZZZX= .5205 ZZZY= -.0005 XXYY= -47.9849 XXZZ= -47.9868 YYZZ= -12.9091 XXYZ= -.0006 YYXZ= -.5205 ZZXY= -.3961 N-N= 5.753577695318E+01 E-N=-3.924492311692E+02 KE= 1.190581736468E+02 Final structure in terms of initial Z-matrix: H H,1,R2 H,2,R3,1,A3 B,1,R4,2,A4,3,D4,0 N,3,R5,2,A5,1,D5,0 C,5,R6,3,A6,2,D6,0 H,2,R7,1,A7,3,D7,0 Variables: R2=2.02446522 R3=2.02441086 R4=1.20416209 R5=2.21645366 R6=1.16124566 R7=4.27510586 A3=60.00332653 A4=32.80153458 A5=62.82877708 A6=148.16955865 A7=76.30294771 D4=-26.38523092 D5=72.76018374 D6=145.80570454 D7=81.90749116 1|1|GINC-UNK|FOpt|RMP2-FC|6-311G(d,p)|C1H4B1N1|PCUSER|23-Dec-1997|0||# RHF/6-311G** MP2 OPT||HCN BH3||0,1|H,-0.5845692984,-1.6820455072,-1.01 26907982|H,-0.5845221399,-1.682622801,1.0117743368|H,1.1687042783,-1.6 823712055,-0.0003701118|B,-0.0001637658,-1.3924475289,-0.0004608204|N, -0.0000018986,0.2009217868,0.0000911782|C,0.0001631113,1.3621674006,0. 000385586|H,0.0002406114,2.429820247,0.000638912||Version=x86-Win32-G9 4RevD.5|HF=-119.3001707|MP2=-119.7246306|RMSD=4.091e-009|RMSF=8.431e-0 05|Dipole=0.0001818,2.4101494,0.0005861|PG=C01 [X(C1H4B1N1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 43 minutes 51.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94