Entering Link 1 = L1.EXE PID= 3494. Copyright (c) 1992,1993 Gaussian, Inc. All Rights Reserved. This is part of the private, development version of the Gaussian 93(TM) system of programs. It is based on the 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 contains proprietary and confidential information, including trade secrets, belonging to 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 92/DFT, Revision G.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1993. ********************************************************* Gaussian 92/DFT: 486-Windows-G92/DFT-RevG.3 19-May-1994 15-Sep-1995 ********************************************************* %chk=fn421m Default route: SCF=Direct MaxDisk=200000000 ----------------------------- #RHF/4-21G FREQ=NUMERICAL MP2 ----------------------------- 1/10=4,29=10000,30=1,38=11/1,3,6; 2/12=2,17=6,18=5/2; 3/5=5,6=4,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,27=200000000/1; 9/15=2,16=-3,27=200000000/6; 10/5=1,9=1/2; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/12=2/1,2,3,16; 1/38=10/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=5,6=4,11=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=1,27=200000000/1; 9/15=2,16=-3,27=200000000/6; 10/5=1,9=1/2; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/7=1,12=2/1,2,3,16; 1/38=10/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; ----- BC5H5 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B C 1 R2 C 1 R3 2 A3 C 2 R4 1 A4 3 0. 0 C 3 R5 1 A5 2 0. 0 H 2 R6 1 A6 3 180. 0 H 3 R7 1 A7 2 180. 0 C 4 R8 2 A8 1 0. 0 H 4 R9 2 A9 1 180. 0 H 5 R10 3 A10 1 180. 0 H 8 R11 4 A11 2 180. 0 Variables: R2 1.45203 R3 1.45175 R4 1.43747 R5 1.43805 R6 1.08195 R7 1.08191 R8 1.41291 R9 1.08909 R10 1.08908 R11 1.0865 A3 139.44936 A4 105.49752 A5 105.45623 A6 133.69885 A7 133.77325 A8 123.27901 A9 117.74022 A10 117.71491 A11 118.49915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. --------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.452 calculate D2E/DX2 analytically ! ! R3 1.4517 calculate D2E/DX2 analytically ! ! R4 1.4375 calculate D2E/DX2 analytically ! ! R5 1.4381 calculate D2E/DX2 analytically ! ! R6 1.0819 calculate D2E/DX2 analytically ! ! R7 1.0819 calculate D2E/DX2 analytically ! ! R8 1.4129 calculate D2E/DX2 analytically ! ! R9 1.0891 calculate D2E/DX2 analytically ! ! R10 1.0891 calculate D2E/DX2 analytically ! ! R11 1.0865 calculate D2E/DX2 analytically ! ! A3 139.4494 calculate D2E/DX2 analytically ! ! A4 105.4975 calculate D2E/DX2 analytically ! ! A5 105.4562 calculate D2E/DX2 analytically ! ! A6 133.6989 calculate D2E/DX2 analytically ! ! A7 133.7732 calculate D2E/DX2 analytically ! ! A8 123.279 calculate D2E/DX2 analytically ! ! A9 117.7402 calculate D2E/DX2 analytically ! ! A10 117.7149 calculate D2E/DX2 analytically ! ! A11 118.4991 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Numerical evaluation of force-constants. Nuclear Step-Size= 0.001000 Angstroms. ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 B 2 2 C 1 1.452029( 1) 3 3 C 1 1.451748( 2) 2 139.449( 11) 4 4 C 2 1.437468( 3) 1 105.498( 12) 3 0.000( 20) 0 5 5 C 3 1.438052( 4) 1 105.456( 13) 2 0.000( 21) 0 6 6 H 2 1.081949( 5) 1 133.699( 14) 3 180.000( 22) 0 7 7 H 3 1.081915( 6) 1 133.773( 15) 2 180.000( 23) 0 8 8 C 4 1.412907( 7) 2 123.279( 16) 1 0.000( 24) 0 9 9 H 4 1.089091( 8) 2 117.740( 17) 1 180.000( 25) 0 10 10 H 5 1.089079( 9) 3 117.715( 18) 1 180.000( 26) 0 11 11 H 8 1.086505( 10) 4 118.499( 19) 2 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.452029 3 6 0.943810 0.000000 -1.103084 4 6 1.385205 0.000000 1.836116 5 6 2.246125 0.000000 -0.493191 6 1 -0.782229 0.000000 2.199513 7 1 0.836804 0.000000 -2.179694 8 6 2.447916 0.000000 0.905013 9 1 1.616150 0.000000 2.900439 10 1 3.113716 0.000000 -1.151506 11 1 3.467086 0.000000 1.281558 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.452029 0.000000 3 C 1.451748 2.723854 0.000000 4 C 2.300025 1.437468 2.972158 0.000000 5 C 2.299633 2.971356 1.438052 2.483314 0.000000 6 H 2.334468 1.081949 3.726440 2.197687 4.052354 7 H 2.334804 3.726882 1.081915 4.053082 2.197835 8 C 2.609855 2.508290 2.508942 1.412907 1.412690 9 H 3.320314 2.170215 4.059586 1.089091 3.451606 10 H 3.319818 4.058770 2.170446 3.451613 1.089079 11 H 3.696360 3.471274 3.471806 2.154475 2.154177 6 7 8 9 10 6 H 0.000000 7 H 4.668910 0.000000 8 C 3.479880 3.480101 0.000000 9 H 2.498703 5.139565 2.161841 0.000000 10 H 5.138843 2.498299 2.161610 4.319833 0.000000 11 H 4.347334 4.347258 1.086505 2.459011 2.458591 11 11 H 0.000000 Interatomic angles: C2-B1-C3=139.4494 B1-C2-C4=105.4975 B1-C3-C5=105.4562 B1-C2-H6=133.6989 C4-C2-H6=120.8036 B1-C3-H7=133.7732 C5-C3-H7=120.7705 C2-C4-C8=123.279 C2-C4-H9=117.7402 C8-C4-H9=118.9808 C3-C5-H10=117.7149 C4-C8-H11=118.4991 Stoichiometry C5H5B Framework group CS[SG(C5H5B)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000101 -1.343102 0.000000 2 6 -1.361850 -0.839638 0.000000 3 6 1.362003 -0.840315 0.000000 4 6 -1.241816 0.592810 0.000000 5 6 1.241498 0.592679 0.000000 6 1 -2.334187 -1.314165 0.000000 7 1 2.334723 -1.313978 0.000000 8 6 0.000000 1.266753 0.000000 9 1 -2.160038 1.178463 0.000000 10 1 2.159795 1.178190 0.000000 11 1 0.000192 2.353258 0.000000 ---------------------------------------------------------- Rotational constants (GHZ): 6.6333056 4.9592901 2.8377154 Isotopes: B-11,C-12,C-12,C-12,C-12,H-1,H-1,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666807631 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') 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) = -216.427093669 A.U. after 15 cycles Convg = 0.6665D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318177D+01 E2 = -0.4842804279D+00 EUMP2 = -0.21691137409671D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627086D-01 E2= -0.6094342268D-01 alpha-beta T2 = 0.1570691855D+00 E2= -0.3623935825D+00 beta-beta T2 = 0.2791627086D-01 E2= -0.6094342268D-01 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. 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= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806666807631D+02 E-N=-8.651205197724D+02 KE= 2.168029583583D+02 Symmetry A' KE= 2.108109058433D+02 Symmetry A" KE= 5.992052514978D+00 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000008556 0.000000000 0.000070842 2 6 -0.000177186 0.000000000 -0.000052487 3 6 0.000155802 0.000000000 0.000010182 4 6 0.000089181 0.000000000 0.000013282 5 6 -0.000107830 0.000000000 -0.000123739 6 1 0.000026752 0.000000000 0.000007145 7 1 -0.000023517 0.000000000 0.000012628 8 6 0.000017855 0.000000000 0.000057506 9 1 0.000012502 0.000000000 0.000004874 10 1 0.000017880 0.000000000 -0.000003386 11 1 -0.000019994 0.000000000 0.000003153 ------------------------------------------------------------------- MAX 0.000177186 RMS 0.000056331 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 C 1 0.000033( 1) 3 C 1 0.000107( 2) 2 0.000341( 11) 4 C 2 0.000117( 3) 1 0.000249( 12) 3 0.000000( 20) 0 5 C 3 -0.000135( 4) 1 0.000192( 13) 2 0.000000( 21) 0 6 H 2 -0.000014( 5) 1 0.000048( 14) 3 0.000000( 22) 0 7 H 3 -0.000010( 6) 1 -0.000050( 15) 2 0.000000( 23) 0 8 C 4 -0.000042( 7) 2 0.000138( 16) 1 0.000000( 24) 0 9 H 4 0.000007( 8) 2 0.000023( 17) 1 0.000000( 25) 0 10 H 5 0.000016( 9) 3 0.000017( 18) 1 0.000000( 26) 0 11 H 8 -0.000018( 10) 4 -0.000020( 19) 2 0.000000( 27) 0 ------------------------------------------------------------------------ MAX 0.000340697 RMS 0.000103240 D2Numr ... symmetry will be used. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666928700 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427092429 A.U. after 10 cycles Convg = 0.7373D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318144D+01 E2 = -0.4842803904D+00 EUMP2 = -0.21691137281946D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791623820D-01 E2= -0.6094339309D-01 alpha-beta T2 = 0.1570691772D+00 E2= -0.3623936042D+00 beta-beta T2 = 0.2791623820D-01 E2= -0.6094339309D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25974 -11.25965 -11.22669 -11.22587 -11.22562 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61112 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00558 1.00943 1.05372 1.06483 1.07065 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446275 0.447022 -0.103008 -0.103186 -0.021551 2 C 0.446275 5.518495 -0.003590 0.357835 -0.016242 0.368098 3 C 0.447022 -0.003590 5.518503 -0.016180 0.357743 0.000987 4 C -0.103008 0.357835 -0.016180 5.359896 -0.084146 -0.025068 5 C -0.103186 -0.016242 0.357743 -0.084146 5.359846 -0.000015 6 H -0.021551 0.368098 0.000987 -0.025068 -0.000015 0.476811 7 H -0.021601 0.000990 0.368022 -0.000016 -0.024953 -0.000012 8 C -0.041039 -0.076937 -0.076936 0.371005 0.371403 0.002662 9 H 0.004272 -0.039750 -0.000034 0.374534 0.002960 -0.004223 10 H 0.004269 -0.000034 -0.039727 0.002961 0.374553 0.000001 11 H 0.000468 0.002817 0.002815 -0.036958 -0.036974 -0.000042 7 8 9 10 11 1 B -0.021601 -0.041039 0.004272 0.004269 0.000468 2 C 0.000990 -0.076937 -0.039750 -0.000034 0.002817 3 C 0.368022 -0.076936 -0.000034 -0.039727 0.002815 4 C -0.000016 0.371005 0.374534 0.002961 -0.036958 5 C -0.024953 0.371403 0.002960 0.374553 -0.036974 6 H -0.000012 0.002662 -0.004223 0.000001 -0.000042 7 H 0.476677 0.002658 0.000001 -0.004236 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038749 0.378855 9 H 0.000001 -0.038725 0.501383 -0.000067 -0.002289 10 H -0.004236 -0.038749 -0.000067 0.501336 -0.002298 11 H -0.000041 0.378855 -0.002289 -0.002298 0.501807 Total atomic charges: 1 1 B 0.767482 2 C -0.557957 3 C -0.558625 4 C -0.200855 5 C -0.200988 6 H 0.202352 7 H 0.202512 8 C -0.249688 9 H 0.201938 10 H 0.201990 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767482 2 C -0.355605 3 C -0.356113 4 C 0.001083 5 C 0.001002 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0005 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0028 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0051 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0065 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2305 XXXY= 0.0384 XXXZ= 0.0000 YYYX= 0.0409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0172 N-N= 1.806666928700D+02 E-N=-8.651205492706D+02 KE= 2.168029658445D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001285850 0.000031200 0.000000000 2 6 0.000584899 -0.000257413 0.000000000 3 6 0.000645815 0.000224013 0.000000000 4 6 -0.000039447 -0.000046098 0.000000000 5 6 0.000020690 -0.000009693 0.000000000 6 1 0.000021949 0.000000855 0.000000000 7 1 -0.000000635 0.000009135 0.000000000 8 6 0.000051282 0.000036675 0.000000000 9 1 -0.000001927 0.000015623 0.000000000 10 1 0.000007685 0.000013365 0.000000000 11 1 -0.000004461 -0.000017664 0.000000000 ------------------------------------------------------------------- MAX 0.001285850 RMS 0.000277411 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666852646 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427092560 A.U. after 11 cycles Convg = 0.8580D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318217D+01 E2 = -0.4842804991D+00 EUMP2 = -0.21691137305915D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791628340D-01 E2= -0.6094343584D-01 alpha-beta T2 = 0.1570692489D+00 E2= -0.3623936274D+00 beta-beta T2 = 0.2791628340D-01 E2= -0.6094343584D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22588 -11.22561 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00558 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446806 0.446490 -0.103168 -0.103026 -0.021630 2 C 0.446806 5.518731 -0.003590 0.357794 -0.016215 0.368011 3 C 0.446490 -0.003590 5.518269 -0.016208 0.357784 0.000989 4 C -0.103168 0.357794 -0.016208 5.359689 -0.084146 -0.024959 5 C -0.103026 -0.016215 0.357784 -0.084146 5.360053 -0.000016 6 H -0.021630 0.368011 0.000989 -0.024959 -0.000016 0.476755 7 H -0.021522 0.000988 0.368108 -0.000016 -0.025062 -0.000012 8 C -0.041039 -0.077005 -0.076868 0.371316 0.371092 0.002662 9 H 0.004274 -0.039749 -0.000034 0.374555 0.002959 -0.004236 10 H 0.004267 -0.000034 -0.039728 0.002962 0.374532 0.000001 11 H 0.000468 0.002817 0.002814 -0.036947 -0.036985 -0.000042 7 8 9 10 11 1 B -0.021522 -0.041039 0.004274 0.004267 0.000468 2 C 0.000988 -0.077005 -0.039749 -0.000034 0.002817 3 C 0.368108 -0.076868 -0.000034 -0.039728 0.002814 4 C -0.000016 0.371316 0.374555 0.002962 -0.036947 5 C -0.025062 0.371092 0.002959 0.374532 -0.036985 6 H -0.000012 0.002662 -0.004236 0.000001 -0.000042 7 H 0.476732 0.002659 0.000001 -0.004224 -0.000042 8 C 0.002659 5.395491 -0.038724 -0.038751 0.378855 9 H 0.000001 -0.038724 0.501341 -0.000067 -0.002290 10 H -0.004224 -0.038751 -0.000067 0.501379 -0.002296 11 H -0.000042 0.378855 -0.002290 -0.002296 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558555 3 C -0.558027 4 C -0.200871 5 C -0.200971 6 H 0.202475 7 H 0.202389 8 C -0.249688 9 H 0.201970 10 H 0.201958 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.356081 3 C -0.355638 4 C 0.001098 5 C 0.000986 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0009 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0036 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0218 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0073 XXY= 0.7951 XXZ= 0.0000 XZZ= 0.0028 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= -0.0065 XXXZ= 0.0000 YYYX= 0.0378 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0045 N-N= 1.806666852646D+02 E-N=-8.651205303730D+02 KE= 2.168029616816D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.001158880 0.000031313 0.000000000 2 6 -0.000612360 -0.000110082 0.000000000 3 6 -0.000553816 0.000076616 0.000000000 4 6 0.000076380 0.000222611 0.000000000 5 6 0.000136654 -0.000278391 0.000000000 6 1 -0.000016854 0.000054332 0.000000000 7 1 -0.000039306 -0.000044447 0.000000000 8 6 -0.000146781 0.000036675 0.000000000 9 1 0.000001454 0.000011208 0.000000000 10 1 0.000011068 0.000017827 0.000000000 11 1 -0.000015319 -0.000017662 0.000000000 ------------------------------------------------------------------- MAX 0.001158880 RMS 0.000259720 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6798530886 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427110203 A.U. after 11 cycles Convg = 0.5475D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101306693D+01 E2 = -0.4842635773D+00 EUMP2 = -0.21691137377985D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791305982D-01 E2= -0.6094203203D-01 alpha-beta T2 = 0.1570503134D+00 E2= -0.3623795132D+00 beta-beta T2 = 0.2791305982D-01 E2= -0.6094203203D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25975 -11.25970 -11.22669 -11.22573 -11.22570 Alpha occ. eigenvalues -- -7.62800 -1.11367 -1.00891 -0.92999 -0.80559 Alpha occ. eigenvalues -- -0.73312 -0.67850 -0.60678 -0.57604 -0.56908 Alpha occ. eigenvalues -- -0.50614 -0.48064 -0.47999 -0.33556 -0.29602 Alpha virt. eigenvalues -- 0.08922 0.13339 0.17467 0.26090 0.31778 Alpha virt. eigenvalues -- 0.33854 0.35334 0.35550 0.37027 0.41149 Alpha virt. eigenvalues -- 0.42451 0.49439 0.50821 0.61112 0.67159 Alpha virt. eigenvalues -- 0.67639 0.69229 0.86224 0.92712 0.99757 Alpha virt. eigenvalues -- 1.00582 1.00943 1.05370 1.06497 1.07082 Alpha virt. eigenvalues -- 1.10089 1.11355 1.18200 1.19862 1.28973 Alpha virt. eigenvalues -- 1.29699 1.30981 1.32127 1.38605 1.42989 Alpha virt. eigenvalues -- 1.49924 1.67497 1.70190 1.70973 1.76270 Alpha virt. eigenvalues -- 1.93394 2.13394 2.16931 2.57892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620346 0.446529 0.446745 -0.103240 -0.103258 -0.021570 2 C 0.446529 5.518772 -0.003504 0.357801 -0.016248 0.368078 3 C 0.446745 -0.003504 5.518545 -0.016214 0.357750 0.000987 4 C -0.103240 0.357801 -0.016214 5.360087 -0.084161 -0.024994 5 C -0.103258 -0.016248 0.357750 -0.084161 5.360245 -0.000016 6 H -0.021570 0.368078 0.000987 -0.024994 -0.000016 0.476652 7 H -0.021541 0.000988 0.368088 -0.000016 -0.024988 -0.000012 8 C -0.041097 -0.076984 -0.076915 0.371166 0.371253 0.002662 9 H 0.004278 -0.039740 -0.000034 0.374538 0.002960 -0.004231 10 H 0.004273 -0.000034 -0.039718 0.002962 0.374537 0.000001 11 H 0.000467 0.002818 0.002815 -0.036947 -0.036974 -0.000042 7 8 9 10 11 1 B -0.021541 -0.041097 0.004278 0.004273 0.000467 2 C 0.000988 -0.076984 -0.039740 -0.000034 0.002818 3 C 0.368088 -0.076915 -0.000034 -0.039718 0.002815 4 C -0.000016 0.371166 0.374538 0.002962 -0.036947 5 C -0.024988 0.371253 0.002960 0.374537 -0.036974 6 H -0.000012 0.002662 -0.004231 0.000001 -0.000042 7 H 0.476573 0.002658 0.000001 -0.004232 -0.000041 8 C 0.002658 5.395635 -0.038720 -0.038745 0.378870 9 H 0.000001 -0.038720 0.501335 -0.000067 -0.002291 10 H -0.004232 -0.038745 -0.000067 0.501331 -0.002298 11 H -0.000041 0.378870 -0.002291 -0.002298 0.501774 Total atomic charges: 1 1 B 0.768068 2 C -0.558476 3 C -0.558546 4 C -0.200983 5 C -0.201100 6 H 0.202485 7 H 0.202522 8 C -0.249781 9 H 0.201970 10 H 0.201990 11 H 0.191849 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.768068 2 C -0.355991 3 C -0.356023 4 C 0.000987 5 C 0.000890 6 H 0.000000 7 H 0.000000 8 C -0.057932 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2934 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5122 Z= 0.0000 Tot= 0.5122 Quadrupole moment (Debye-Ang): XX= -31.3125 YY= -30.9825 ZZ= -40.7879 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5905 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7826 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1755 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4693 YYYY= -232.4596 ZZZZ= -46.2254 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0393 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.0941 XXZZ= -71.3873 YYZZ= -56.8284 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806798530886D+02 E-N=-8.651476982493D+02 KE= 2.168046485116D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063537 -0.000364905 0.000000000 2 6 -0.000156390 -0.000058690 0.000000000 3 6 0.000188793 0.000275135 0.000000000 4 6 -0.000029696 0.000149681 0.000000000 5 6 0.000126755 -0.000082627 0.000000000 6 1 0.000024813 0.000016913 0.000000000 7 1 -0.000042201 -0.000028308 0.000000000 8 6 -0.000047778 0.000072823 0.000000000 9 1 0.000003407 0.000019612 0.000000000 10 1 0.000005726 0.000021780 0.000000000 11 1 -0.000009892 -0.000021413 0.000000000 ------------------------------------------------------------------- MAX 0.000364905 RMS 0.000100777 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6535063195 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427076288 A.U. after 10 cycles Convg = 0.5983D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101329699D+01 E2 = -0.4842973649D+00 EUMP2 = -0.21691137365325D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791949165D-01 E2= -0.6094482351D-01 alpha-beta T2 = 0.1570881216D+00 E2= -0.3624077179D+00 beta-beta T2 = 0.2791949165D-01 E2= -0.6094482351D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25969 -11.25964 -11.22669 -11.22580 -11.22576 Alpha occ. eigenvalues -- -7.62821 -1.11350 -1.00876 -0.92992 -0.80553 Alpha occ. eigenvalues -- -0.73306 -0.67845 -0.60653 -0.57603 -0.56911 Alpha occ. eigenvalues -- -0.50614 -0.48053 -0.47987 -0.33549 -0.29595 Alpha virt. eigenvalues -- 0.08878 0.13343 0.17451 0.26092 0.31784 Alpha virt. eigenvalues -- 0.33855 0.35329 0.35539 0.37028 0.41154 Alpha virt. eigenvalues -- 0.42447 0.49443 0.50819 0.61111 0.67151 Alpha virt. eigenvalues -- 0.67636 0.69253 0.86226 0.92714 0.99746 Alpha virt. eigenvalues -- 1.00532 1.00942 1.05374 1.06471 1.07045 Alpha virt. eigenvalues -- 1.10091 1.11354 1.18200 1.19787 1.28977 Alpha virt. eigenvalues -- 1.29694 1.31005 1.32130 1.38610 1.42985 Alpha virt. eigenvalues -- 1.49936 1.67478 1.70185 1.70976 1.76266 Alpha virt. eigenvalues -- 1.93332 2.13360 2.16874 2.57865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620848 0.446551 0.446767 -0.102936 -0.102955 -0.021611 2 C 0.446551 5.518454 -0.003676 0.357828 -0.016209 0.368032 3 C 0.446767 -0.003676 5.518228 -0.016174 0.357777 0.000989 4 C -0.102936 0.357828 -0.016174 5.359498 -0.084131 -0.025033 5 C -0.102955 -0.016209 0.357777 -0.084131 5.359654 -0.000015 6 H -0.021611 0.368032 0.000989 -0.025033 -0.000015 0.476914 7 H -0.021582 0.000990 0.368042 -0.000016 -0.025027 -0.000012 8 C -0.040981 -0.076957 -0.076888 0.371155 0.371243 0.002662 9 H 0.004268 -0.039759 -0.000034 0.374550 0.002960 -0.004228 10 H 0.004263 -0.000034 -0.039737 0.002961 0.374548 0.000001 11 H 0.000468 0.002817 0.002814 -0.036958 -0.036985 -0.000042 7 8 9 10 11 1 B -0.021582 -0.040981 0.004268 0.004263 0.000468 2 C 0.000990 -0.076957 -0.039759 -0.000034 0.002817 3 C 0.368042 -0.076888 -0.000034 -0.039737 0.002814 4 C -0.000016 0.371155 0.374550 0.002961 -0.036958 5 C -0.025027 0.371243 0.002960 0.374548 -0.036985 6 H -0.000012 0.002662 -0.004228 0.000001 -0.000042 7 H 0.476835 0.002659 0.000001 -0.004228 -0.000042 8 C 0.002659 5.395346 -0.038729 -0.038754 0.378841 9 H 0.000001 -0.038729 0.501388 -0.000067 -0.002288 10 H -0.004228 -0.038754 -0.000067 0.501384 -0.002296 11 H -0.000042 0.378841 -0.002288 -0.002296 0.501841 Total atomic charges: 1 1 B 0.766899 2 C -0.558037 3 C -0.558107 4 C -0.200744 5 C -0.200860 6 H 0.202342 7 H 0.202379 8 C -0.249596 9 H 0.201937 10 H 0.201958 11 H 0.191830 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.766899 2 C -0.355695 3 C -0.355729 4 C 0.001193 5 C 0.001097 6 H 0.000000 7 H 0.000000 8 C -0.057766 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3872 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5162 Z= 0.0000 Tot= 0.5162 Quadrupole moment (Debye-Ang): XX= -31.3223 YY= -30.9657 ZZ= -40.7919 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5793 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.8077 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1921 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5554 YYYY= -232.5132 ZZZZ= -46.2357 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1442 XXZZ= -71.3936 YYZZ= -56.8636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806535063195D+02 E-N=-8.650933342371D+02 KE= 2.168012677217D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063425 0.000430261 0.000000000 2 6 0.000131783 -0.000310320 0.000000000 3 6 -0.000099662 0.000023996 0.000000000 4 6 0.000066584 0.000026881 0.000000000 5 6 0.000030643 -0.000205416 0.000000000 6 1 -0.000019663 0.000038244 0.000000000 7 1 0.000002205 -0.000007036 0.000000000 8 6 -0.000047723 0.000000663 0.000000000 9 1 -0.000003876 0.000007223 0.000000000 10 1 0.000013021 0.000009419 0.000000000 11 1 -0.000009888 -0.000013916 0.000000000 ------------------------------------------------------------------- MAX 0.000430261 RMS 0.000105372 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666735180 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093534 A.U. after 11 cycles Convg = 0.2757D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318201D+01 E2 = -0.4842804785D+00 EUMP2 = -0.21691137401265D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627608D-01 E2= -0.6094342842D-01 alpha-beta T2 = 0.1570692272D+00 E2= -0.3623936217D+00 beta-beta T2 = 0.2791627608D-01 E2= -0.6094342842D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19824 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359793 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558256 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0009 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0000 YZ= -0.0015 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0192 XYY= -0.0062 XXY= 0.7952 XXZ= -0.0071 XZZ= -0.0019 YZZ= 2.1838 YYZ= -0.0021 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0153 ZZZX= 0.0000 ZZZY= 0.0257 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0088 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806666735180D+02 E-N=-8.651205039975D+02 KE= 2.168029572610D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063480 0.000032688 -0.000086566 2 6 -0.000012052 -0.000184430 0.000058770 3 6 0.000044317 0.000149629 0.000058609 4 6 0.000018447 0.000088240 0.000002869 5 6 0.000078690 -0.000144058 0.000002884 6 1 0.000002570 0.000027568 -0.000005173 7 1 -0.000019993 -0.000017680 -0.000005155 8 6 -0.000047749 0.000036684 -0.000002140 9 1 -0.000000235 0.000013420 -0.000010567 10 1 0.000009375 0.000015601 -0.000010522 11 1 -0.000009890 -0.000017662 -0.000003008 ------------------------------------------------------------------- MAX 0.000184430 RMS 0.000060150 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6784313560 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.995D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427101455 A.U. after 11 cycles Convg = 0.5391D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310824D+01 E2 = -0.4842712890D+00 EUMP2 = -0.21691137274365D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791422220D-01 E2= -0.6094285390D-01 alpha-beta T2 = 0.1570570858D+00 E2= -0.3623855812D+00 beta-beta T2 = 0.2791422220D-01 E2= -0.6094285390D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25970 -11.25965 -11.22668 -11.22576 -11.22567 Alpha occ. eigenvalues -- -7.62798 -1.11361 -1.00882 -0.92995 -0.80554 Alpha occ. eigenvalues -- -0.73312 -0.67838 -0.60660 -0.57602 -0.56904 Alpha occ. eigenvalues -- -0.50614 -0.48065 -0.47996 -0.33551 -0.29603 Alpha virt. eigenvalues -- 0.08898 0.13343 0.17465 0.26089 0.31775 Alpha virt. eigenvalues -- 0.33851 0.35342 0.35545 0.37030 0.41158 Alpha virt. eigenvalues -- 0.42442 0.49453 0.50815 0.61110 0.67139 Alpha virt. eigenvalues -- 0.67636 0.69250 0.86254 0.92741 0.99752 Alpha virt. eigenvalues -- 1.00574 1.00944 1.05375 1.06484 1.07079 Alpha virt. eigenvalues -- 1.10093 1.11357 1.18205 1.19842 1.28955 Alpha virt. eigenvalues -- 1.29690 1.31001 1.32111 1.38598 1.42971 Alpha virt. eigenvalues -- 1.49952 1.67498 1.70193 1.70983 1.76286 Alpha virt. eigenvalues -- 1.93379 2.13385 2.16908 2.57867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620341 0.446778 0.446647 -0.103095 -0.103096 -0.021542 2 C 0.446778 5.518736 -0.003581 0.357869 -0.016247 0.367835 3 C 0.446647 -0.003581 5.518298 -0.016200 0.357856 0.000988 4 C -0.103095 0.357869 -0.016200 5.359693 -0.084153 -0.025014 5 C -0.103096 -0.016247 0.357856 -0.084153 5.359883 -0.000015 6 H -0.021542 0.367835 0.000988 -0.025014 -0.000015 0.476994 7 H -0.021573 0.000991 0.368064 -0.000016 -0.025011 -0.000012 8 C -0.041047 -0.077093 -0.076895 0.371195 0.371259 0.002666 9 H 0.004264 -0.039689 -0.000034 0.374573 0.002958 -0.004236 10 H 0.004267 -0.000034 -0.039727 0.002961 0.374547 0.000001 11 H 0.000469 0.002821 0.002814 -0.036954 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021573 -0.041047 0.004264 0.004267 0.000469 2 C 0.000991 -0.077093 -0.039689 -0.000034 0.002821 3 C 0.368064 -0.076895 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371195 0.374573 0.002961 -0.036954 5 C -0.025011 0.371259 0.002958 0.374547 -0.036980 6 H -0.000012 0.002666 -0.004236 0.000001 -0.000042 7 H 0.476742 0.002659 0.000001 -0.004231 -0.000041 8 C 0.002659 5.395570 -0.038736 -0.038752 0.378836 9 H 0.000001 -0.038736 0.501286 -0.000067 -0.002286 10 H -0.004231 -0.038752 -0.000067 0.501355 -0.002297 11 H -0.000041 0.378836 -0.002286 -0.002297 0.501848 Total atomic charges: 1 1 B 0.767588 2 C -0.558389 3 C -0.558231 4 C -0.200859 5 C -0.201003 6 H 0.202376 7 H 0.202427 8 C -0.249662 9 H 0.201965 10 H 0.201976 11 H 0.191812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767588 2 C -0.356013 3 C -0.355804 4 C 0.001106 5 C 0.000973 6 H 0.000000 7 H 0.000000 8 C -0.057850 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2795 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0005 Y= -0.5144 Z= 0.0000 Tot= 0.5144 Quadrupole moment (Debye-Ang): XX= -31.3170 YY= -30.9727 ZZ= -40.7885 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0073 YYY= 1.5793 ZZZ= 0.0000 XYY= -0.0113 XXY= 0.7993 XXZ= 0.0000 XZZ= -0.0068 YZZ= 2.1825 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4395 YYYY= -232.4788 ZZZZ= -46.2263 XXXY= 0.0183 XXXZ= 0.0000 YYYX= 0.0450 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1086 XXZZ= -71.3767 YYZZ= -56.8430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0134 N-N= 1.806784313560D+02 E-N=-8.651455225427D+02 KE= 2.168039208392D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000536603 -0.000112211 0.000000018 2 6 -0.001416190 -0.000312311 -0.000000014 3 6 0.000083379 0.000155780 -0.000000014 4 6 0.000225156 0.000165387 0.000000011 5 6 0.000092200 -0.000180130 0.000000011 6 1 0.000580560 0.000237898 -0.000000007 7 1 -0.000014968 -0.000012580 -0.000000007 8 6 -0.000083522 0.000092808 -0.000000003 9 1 -0.000009698 -0.000035776 0.000000003 10 1 0.000009090 0.000013750 0.000000003 11 1 -0.000002611 -0.000012616 -0.000000001 ------------------------------------------------------------------- MAX 0.001416190 RMS 0.000299763 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6549386046 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.998D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427083090 A.U. after 11 cycles Convg = 0.7232D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325596D+01 E2 = -0.4842897057D+00 EUMP2 = -0.21691137279524D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791833257D-01 E2= -0.6094400760D-01 alpha-beta T2 = 0.1570814037D+00 E2= -0.3624016905D+00 beta-beta T2 = 0.2791833257D-01 E2= -0.6094400760D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25975 -11.25969 -11.22670 -11.22582 -11.22574 Alpha occ. eigenvalues -- -7.62823 -1.11356 -1.00885 -0.92995 -0.80559 Alpha occ. eigenvalues -- -0.73306 -0.67857 -0.60671 -0.57605 -0.56915 Alpha occ. eigenvalues -- -0.50615 -0.48052 -0.47990 -0.33554 -0.29594 Alpha virt. eigenvalues -- 0.08902 0.13339 0.17453 0.26093 0.31788 Alpha virt. eigenvalues -- 0.33859 0.35322 0.35545 0.37026 0.41144 Alpha virt. eigenvalues -- 0.42457 0.49429 0.50825 0.61113 0.67171 Alpha virt. eigenvalues -- 0.67640 0.69232 0.86197 0.92686 0.99751 Alpha virt. eigenvalues -- 1.00540 1.00942 1.05369 1.06483 1.07049 Alpha virt. eigenvalues -- 1.10088 1.11353 1.18195 1.19807 1.28995 Alpha virt. eigenvalues -- 1.29703 1.30985 1.32147 1.38617 1.43003 Alpha virt. eigenvalues -- 1.49907 1.67476 1.70182 1.70965 1.76250 Alpha virt. eigenvalues -- 1.93347 2.13369 2.16897 2.57890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620854 0.446302 0.446865 -0.103081 -0.103116 -0.021638 2 C 0.446302 5.518487 -0.003599 0.357760 -0.016210 0.368274 3 C 0.446865 -0.003599 5.518475 -0.016188 0.357671 0.000988 4 C -0.103081 0.357760 -0.016188 5.359891 -0.084139 -0.025013 5 C -0.103116 -0.016210 0.357671 -0.084139 5.360015 -0.000016 6 H -0.021638 0.368274 0.000988 -0.025013 -0.000016 0.476573 7 H -0.021549 0.000987 0.368067 -0.000016 -0.025005 -0.000012 8 C -0.041031 -0.076849 -0.076909 0.371126 0.371237 0.002658 9 H 0.004283 -0.039810 -0.000034 0.374516 0.002961 -0.004223 10 H 0.004269 -0.000034 -0.039727 0.002962 0.374538 0.000001 11 H 0.000467 0.002814 0.002815 -0.036951 -0.036979 -0.000041 7 8 9 10 11 1 B -0.021549 -0.041031 0.004283 0.004269 0.000467 2 C 0.000987 -0.076849 -0.039810 -0.000034 0.002814 3 C 0.368067 -0.076909 -0.000034 -0.039727 0.002815 4 C -0.000016 0.371126 0.374516 0.002962 -0.036951 5 C -0.025005 0.371237 0.002961 0.374538 -0.036979 6 H -0.000012 0.002658 -0.004223 0.000001 -0.000041 7 H 0.476666 0.002658 0.000001 -0.004230 -0.000042 8 C 0.002658 5.395411 -0.038714 -0.038747 0.378875 9 H 0.000001 -0.038714 0.501438 -0.000067 -0.002293 10 H -0.004230 -0.038747 -0.000067 0.501359 -0.002297 11 H -0.000042 0.378875 -0.002293 -0.002297 0.501767 Total atomic charges: 1 1 B 0.767376 2 C -0.558122 3 C -0.558422 4 C -0.200867 5 C -0.200957 6 H 0.202450 7 H 0.202474 8 C -0.249714 9 H 0.201942 10 H 0.201972 11 H 0.191867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767376 2 C -0.355672 3 C -0.355948 4 C 0.001076 5 C 0.001015 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.4011 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0001 Y= -0.5140 Z= 0.0000 Tot= 0.5140 Quadrupole moment (Debye-Ang): XX= -31.3177 YY= -30.9755 ZZ= -40.7913 XY= 0.0031 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0263 YYY= 1.5905 ZZZ= 0.0000 XYY= -0.0011 XXY= 0.7910 XXZ= 0.0000 XZZ= 0.0031 YZZ= 2.1851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5853 YYYY= -232.4941 ZZZZ= -46.2348 XXXY= 0.0136 XXXZ= 0.0000 YYYX= 0.0336 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1298 XXZZ= -71.4042 YYZZ= -56.8489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0083 N-N= 1.806549386046D+02 E-N=-8.650955345584D+02 KE= 2.168020028607D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000660669 0.000175951 0.000000000 2 6 0.001391881 -0.000053076 0.000000000 3 6 0.000005624 0.000143663 0.000000000 4 6 -0.000188370 0.000010918 0.000000000 5 6 0.000065233 -0.000108019 0.000000000 6 1 -0.000578364 -0.000184617 0.000000000 7 1 -0.000025019 -0.000022778 0.000000000 8 6 -0.000012027 -0.000019418 0.000000000 9 1 0.000009226 0.000062633 0.000000000 10 1 0.000009661 0.000017453 0.000000000 11 1 -0.000017177 -0.000022709 0.000000000 ------------------------------------------------------------------- MAX 0.001391881 RMS 0.000294148 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6765904895 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.992D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427124280 A.U. after 11 cycles Convg = 0.6773D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101301841D+01 E2 = -0.4842486702D+00 EUMP2 = -0.21691137294997D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791120345D-01 E2= -0.6093885312D-01 alpha-beta T2 = 0.1570433386D+00 E2= -0.3623709639D+00 beta-beta T2 = 0.2791120345D-01 E2= -0.6093885312D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 2.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25969 -11.25955 -11.22665 -11.22575 -11.22572 Alpha occ. eigenvalues -- -7.62815 -1.11365 -1.00893 -0.92993 -0.80549 Alpha occ. eigenvalues -- -0.73311 -0.67845 -0.60662 -0.57593 -0.56920 Alpha occ. eigenvalues -- -0.50621 -0.48048 -0.47997 -0.33562 -0.29592 Alpha virt. eigenvalues -- 0.08889 0.13353 0.17451 0.26090 0.31777 Alpha virt. eigenvalues -- 0.33856 0.35338 0.35546 0.37029 0.41149 Alpha virt. eigenvalues -- 0.42454 0.49452 0.50835 0.61123 0.67170 Alpha virt. eigenvalues -- 0.67636 0.69246 0.86216 0.92726 0.99748 Alpha virt. eigenvalues -- 1.00558 1.00944 1.05370 1.06495 1.07050 Alpha virt. eigenvalues -- 1.10094 1.11356 1.18202 1.19813 1.28965 Alpha virt. eigenvalues -- 1.29694 1.31018 1.32121 1.38610 1.42975 Alpha virt. eigenvalues -- 1.49932 1.67488 1.70194 1.70981 1.76270 Alpha virt. eigenvalues -- 1.93353 2.13372 2.16896 2.57887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620879 0.446433 0.446935 -0.103181 -0.103097 -0.021604 2 C 0.446433 5.518913 -0.003632 0.357695 -0.016244 0.368004 3 C 0.446935 -0.003632 5.518314 -0.016183 0.357667 0.000987 4 C -0.103181 0.357695 -0.016183 5.359944 -0.084148 -0.025024 5 C -0.103097 -0.016244 0.357667 -0.084148 5.359909 -0.000015 6 H -0.021604 0.368004 0.000987 -0.025024 -0.000015 0.476941 7 H -0.021564 0.000990 0.368057 -0.000017 -0.025011 -0.000012 8 C -0.041054 -0.077075 -0.076911 0.371139 0.371391 0.002664 9 H 0.004286 -0.039839 -0.000034 0.374571 0.002959 -0.004240 10 H 0.004266 -0.000034 -0.039730 0.002962 0.374549 0.000001 11 H 0.000467 0.002823 0.002815 -0.036961 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021564 -0.041054 0.004286 0.004266 0.000467 2 C 0.000990 -0.077075 -0.039839 -0.000034 0.002823 3 C 0.368057 -0.076911 -0.000034 -0.039730 0.002815 4 C -0.000017 0.371139 0.374571 0.002962 -0.036961 5 C -0.025011 0.371391 0.002959 0.374549 -0.036980 6 H -0.000012 0.002664 -0.004240 0.000001 -0.000042 7 H 0.476739 0.002659 0.000001 -0.004231 -0.000041 8 C 0.002659 5.395420 -0.038694 -0.038745 0.378861 9 H 0.000001 -0.038694 0.501390 -0.000067 -0.002291 10 H -0.004231 -0.038745 -0.000067 0.501345 -0.002299 11 H -0.000041 0.378861 -0.002291 -0.002299 0.501837 Total atomic charges: 1 1 B 0.767235 2 C -0.558035 3 C -0.558286 4 C -0.200799 5 C -0.200979 6 H 0.202339 7 H 0.202429 8 C -0.249655 9 H 0.201958 10 H 0.201982 11 H 0.191810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767235 2 C -0.355696 3 C -0.355856 4 C 0.001158 5 C 0.001004 6 H 0.000000 7 H 0.000000 8 C -0.057845 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3044 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0008 Y= -0.5164 Z= 0.0000 Tot= 0.5164 Quadrupole moment (Debye-Ang): XX= -31.3209 YY= -30.9711 ZZ= -40.7895 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0179 YYY= 1.5561 ZZZ= 0.0000 XYY= -0.0122 XXY= 0.7915 XXZ= 0.0000 XZZ= -0.0042 YZZ= 2.1787 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5475 YYYY= -232.4167 ZZZZ= -46.2306 XXXY= 0.0381 XXXZ= 0.0000 YYYX= 0.0750 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1143 XXZZ= -71.3909 YYZZ= -56.8370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0193 N-N= 1.806765904895D+02 E-N=-8.651411748581D+02 KE= 2.168037517573D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000137140 0.000158537 0.000000000 2 6 -0.000141761 -0.001024229 0.000000000 3 6 0.000038407 0.000050839 0.000000000 4 6 -0.000055854 0.000553236 0.000000000 5 6 0.000008130 -0.000080864 0.000000000 6 1 0.000234569 0.000216750 0.000000000 7 1 -0.000017343 -0.000015968 0.000000000 8 6 0.000054684 0.000089368 0.000000000 9 1 0.000012336 0.000057273 0.000000000 10 1 0.000008934 0.000013852 0.000000000 11 1 -0.000004961 -0.000018794 0.000000000 ------------------------------------------------------------------- MAX 0.001024229 RMS 0.000216764 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6567800800 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.001D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427061412 A.U. after 11 cycles Convg = 0.5047D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101334545D+01 E2 = -0.4843122414D+00 EUMP2 = -0.21691137365338D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2792133477D-01 E2= -0.6094798731D-01 alpha-beta T2 = 0.1570951111D+00 E2= -0.3624162667D+00 beta-beta T2 = 0.2792133477D-01 E2= -0.6094798731D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25981 -11.25972 -11.22673 -11.22578 -11.22574 Alpha occ. eigenvalues -- -7.62806 -1.11352 -1.00873 -0.92997 -0.80564 Alpha occ. eigenvalues -- -0.73307 -0.67849 -0.60669 -0.57615 -0.56899 Alpha occ. eigenvalues -- -0.50607 -0.48070 -0.47989 -0.33543 -0.29605 Alpha virt. eigenvalues -- 0.08910 0.13328 0.17466 0.26092 0.31785 Alpha virt. eigenvalues -- 0.33854 0.35325 0.35543 0.37027 0.41154 Alpha virt. eigenvalues -- 0.42445 0.49430 0.50805 0.61100 0.67141 Alpha virt. eigenvalues -- 0.67639 0.69236 0.86235 0.92701 0.99754 Alpha virt. eigenvalues -- 1.00556 1.00942 1.05375 1.06472 1.07078 Alpha virt. eigenvalues -- 1.10087 1.11353 1.18198 1.19836 1.28985 Alpha virt. eigenvalues -- 1.29699 1.30968 1.32136 1.38605 1.42999 Alpha virt. eigenvalues -- 1.49927 1.67487 1.70181 1.70968 1.76265 Alpha virt. eigenvalues -- 1.93373 2.13382 2.16909 2.57870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620314 0.446648 0.446577 -0.102995 -0.103115 -0.021576 2 C 0.446648 5.518314 -0.003548 0.357932 -0.016213 0.368106 3 C 0.446577 -0.003548 5.518460 -0.016205 0.357859 0.000989 4 C -0.102995 0.357932 -0.016205 5.359643 -0.084144 -0.025003 5 C -0.103115 -0.016213 0.357859 -0.084144 5.359990 -0.000015 6 H -0.021576 0.368106 0.000989 -0.025003 -0.000015 0.476625 7 H -0.021559 0.000988 0.368074 -0.000016 -0.025004 -0.000012 8 C -0.041025 -0.076867 -0.076892 0.371181 0.371105 0.002659 9 H 0.004261 -0.039660 -0.000033 0.374518 0.002961 -0.004219 10 H 0.004270 -0.000033 -0.039725 0.002961 0.374537 0.000001 11 H 0.000469 0.002811 0.002814 -0.036945 -0.036979 -0.000041 7 8 9 10 11 1 B -0.021559 -0.041025 0.004261 0.004270 0.000469 2 C 0.000988 -0.076867 -0.039660 -0.000033 0.002811 3 C 0.368074 -0.076892 -0.000033 -0.039725 0.002814 4 C -0.000016 0.371181 0.374518 0.002961 -0.036945 5 C -0.025004 0.371105 0.002961 0.374537 -0.036979 6 H -0.000012 0.002659 -0.004219 0.000001 -0.000041 7 H 0.476669 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395562 -0.038755 -0.038755 0.378849 9 H 0.000001 -0.038755 0.501333 -0.000067 -0.002288 10 H -0.004230 -0.038755 -0.000067 0.501370 -0.002295 11 H -0.000041 0.378849 -0.002288 -0.002295 0.501778 Total atomic charges: 1 1 B 0.767731 2 C -0.558478 3 C -0.558368 4 C -0.200927 5 C -0.200981 6 H 0.202488 7 H 0.202472 8 C -0.249720 9 H 0.201950 10 H 0.201965 11 H 0.191868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767731 2 C -0.355990 3 C -0.355896 4 C 0.001023 5 C 0.000984 6 H 0.000000 7 H 0.000000 8 C -0.057852 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3762 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0004 Y= -0.5120 Z= 0.0000 Tot= 0.5120 Quadrupole moment (Debye-Ang): XX= -31.3139 YY= -30.9771 ZZ= -40.7903 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0011 YYY= 1.6137 ZZZ= 0.0000 XYY= -0.0002 XXY= 0.7988 XXZ= 0.0000 XZZ= 0.0005 YZZ= 2.1889 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4773 YYYY= -232.5563 ZZZZ= -46.2305 XXXY= -0.0063 XXXZ= 0.0000 YYYX= 0.0036 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1241 XXZZ= -71.3900 YYZZ= -56.8549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0024 N-N= 1.806567800800D+02 E-N=-8.650998842819D+02 KE= 2.168021706997D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000010200 -0.000093114 0.000000000 2 6 0.000117486 0.000651031 0.000000000 3 6 0.000050531 0.000248455 0.000000000 4 6 0.000093117 -0.000373041 0.000000000 5 6 0.000149207 -0.000207168 0.000000000 6 1 -0.000230019 -0.000161358 0.000000000 7 1 -0.000022658 -0.000019384 0.000000000 8 6 -0.000150033 -0.000015877 0.000000000 9 1 -0.000012830 -0.000030378 0.000000000 10 1 0.000009816 0.000017353 0.000000000 11 1 -0.000014816 -0.000016518 0.000000000 ------------------------------------------------------------------- MAX 0.000651031 RMS 0.000158429 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666720244 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093418 A.U. after 11 cycles Convg = 0.6318D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318215D+01 E2 = -0.4842805294D+00 EUMP2 = -0.21691137394784D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627912D-01 E2= -0.6094343517D-01 alpha-beta T2 = 0.1570692517D+00 E2= -0.3623936590D+00 beta-beta T2 = 0.2791627912D-01 E2= -0.6094343517D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19824 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357814 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357814 -0.016194 5.359793 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558256 3 C -0.558327 4 C -0.200864 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001090 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= -0.0011 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0025 YZ= 0.0009 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0186 XYY= -0.0062 XXY= 0.7952 XXZ= -0.0094 XZZ= -0.0018 YZZ= 2.1838 YYZ= -0.0054 XYZ= -0.0028 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0318 YYYX= 0.0393 YYYZ= 0.0120 ZZZX= 0.0269 ZZZY= 0.0152 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0097 YYXZ= 0.0116 ZZXY= 0.0108 N-N= 1.806666720244D+02 E-N=-8.651205002737D+02 KE= 2.168029568667D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063662 0.000032629 0.000058779 2 6 -0.000012299 -0.000184463 -0.000155262 3 6 0.000044496 0.000149682 -0.000004365 4 6 0.000018505 0.000088158 0.000081619 5 6 0.000078669 -0.000144035 -0.000011353 6 1 0.000002798 0.000027676 0.000049675 7 1 -0.000019998 -0.000017680 -0.000000512 8 6 -0.000047764 0.000036696 -0.000002124 9 1 -0.000000235 0.000013406 -0.000010160 10 1 0.000009378 0.000015596 0.000002379 11 1 -0.000009886 -0.000017666 -0.000008676 ------------------------------------------------------------------- MAX 0.000184463 RMS 0.000065549 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6549360549 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.998D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427083072 A.U. after 11 cycles Convg = 0.6486D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325641D+01 E2 = -0.4842897801D+00 EUMP2 = -0.21691137285194D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791835626D-01 E2= -0.6094403065D-01 alpha-beta T2 = 0.1570814550D+00 E2= -0.3624017188D+00 beta-beta T2 = 0.2791835626D-01 E2= -0.6094403065D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25974 -11.25969 -11.22670 -11.22583 -11.22573 Alpha occ. eigenvalues -- -7.62823 -1.11356 -1.00885 -0.92995 -0.80559 Alpha occ. eigenvalues -- -0.73306 -0.67857 -0.60671 -0.57605 -0.56914 Alpha occ. eigenvalues -- -0.50615 -0.48052 -0.47990 -0.33554 -0.29594 Alpha virt. eigenvalues -- 0.08902 0.13339 0.17453 0.26093 0.31788 Alpha virt. eigenvalues -- 0.33858 0.35321 0.35545 0.37026 0.41144 Alpha virt. eigenvalues -- 0.42457 0.49429 0.50825 0.61113 0.67171 Alpha virt. eigenvalues -- 0.67640 0.69232 0.86197 0.92686 0.99751 Alpha virt. eigenvalues -- 1.00540 1.00942 1.05369 1.06484 1.07049 Alpha virt. eigenvalues -- 1.10088 1.11353 1.18195 1.19807 1.28995 Alpha virt. eigenvalues -- 1.29703 1.30985 1.32147 1.38617 1.43003 Alpha virt. eigenvalues -- 1.49907 1.67476 1.70181 1.70966 1.76250 Alpha virt. eigenvalues -- 1.93347 2.13369 2.16897 2.57890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620854 0.446649 0.446518 -0.103098 -0.103099 -0.021578 2 C 0.446649 5.518702 -0.003599 0.357722 -0.016222 0.368056 3 C 0.446518 -0.003599 5.518261 -0.016176 0.357709 0.000986 4 C -0.103098 0.357722 -0.016176 5.359859 -0.084139 -0.025010 5 C -0.103099 -0.016222 0.357709 -0.084139 5.360048 -0.000016 6 H -0.021578 0.368056 0.000986 -0.025010 -0.000016 0.476745 7 H -0.021609 0.000989 0.368284 -0.000017 -0.025007 -0.000012 8 C -0.041031 -0.076978 -0.076780 0.371149 0.371213 0.002662 9 H 0.004274 -0.039750 -0.000034 0.374540 0.002960 -0.004229 10 H 0.004278 -0.000034 -0.039788 0.002963 0.374514 0.000001 11 H 0.000467 0.002818 0.002811 -0.036952 -0.036978 -0.000042 7 8 9 10 11 1 B -0.021609 -0.041031 0.004274 0.004278 0.000467 2 C 0.000989 -0.076978 -0.039750 -0.000034 0.002818 3 C 0.368284 -0.076780 -0.000034 -0.039788 0.002811 4 C -0.000017 0.371149 0.374540 0.002963 -0.036952 5 C -0.025007 0.371213 0.002960 0.374514 -0.036978 6 H -0.000012 0.002662 -0.004229 0.000001 -0.000042 7 H 0.476494 0.002654 0.000001 -0.004224 -0.000041 8 C 0.002654 5.395411 -0.038722 -0.038739 0.378875 9 H 0.000001 -0.038722 0.501364 -0.000067 -0.002289 10 H -0.004224 -0.038739 -0.000067 0.501433 -0.002301 11 H -0.000041 0.378875 -0.002289 -0.002301 0.501767 Total atomic charges: 1 1 B 0.767377 2 C -0.558352 3 C -0.558192 4 C -0.200840 5 C -0.200984 6 H 0.202437 7 H 0.202487 8 C -0.249714 9 H 0.201952 10 H 0.201963 11 H 0.191866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767377 2 C -0.355915 3 C -0.355705 4 C 0.001112 5 C 0.000979 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.4011 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0005 Y= -0.5140 Z= 0.0000 Tot= 0.5140 Quadrupole moment (Debye-Ang): XX= -31.3177 YY= -30.9755 ZZ= -40.7913 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0073 YYY= 1.5905 ZZZ= 0.0000 XYY= -0.0113 XXY= 0.7910 XXZ= 0.0000 XZZ= -0.0068 YZZ= 2.1851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5852 YYYY= -232.4941 ZZZZ= -46.2348 XXXY= 0.0183 XXXZ= 0.0000 YYYX= 0.0451 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1298 XXZZ= -71.4042 YYZZ= -56.8489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0134 N-N= 1.806549360549D+02 E-N=-8.650955271565D+02 KE= 2.168020011806D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000534870 0.000176097 -0.000000019 2 6 0.000026643 -0.000190412 0.000000022 3 6 -0.001361238 0.000280550 0.000000016 4 6 0.000031901 0.000124317 -0.000000020 5 6 0.000285496 -0.000221337 -0.000000015 6 1 0.000007611 0.000022463 0.000000009 7 1 0.000561471 -0.000229698 0.000000009 8 6 -0.000083534 -0.000019321 0.000000003 9 1 -0.000000525 0.000015268 -0.000000003 10 1 -0.000000079 0.000064778 -0.000000003 11 1 -0.000002616 -0.000022706 0.000000002 ------------------------------------------------------------------- MAX 0.001361238 RMS 0.000291994 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6784339276 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.995D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427101469 A.U. after 11 cycles Convg = 0.7652D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310776D+01 E2 = -0.4842712085D+00 EUMP2 = -0.21691137267793D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791419767D-01 E2= -0.6094282976D-01 alpha-beta T2 = 0.1570570311D+00 E2= -0.3623855490D+00 beta-beta T2 = 0.2791419767D-01 E2= -0.6094282976D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25970 -11.25964 -11.22668 -11.22575 -11.22568 Alpha occ. eigenvalues -- -7.62798 -1.11361 -1.00882 -0.92995 -0.80554 Alpha occ. eigenvalues -- -0.73312 -0.67838 -0.60660 -0.57602 -0.56904 Alpha occ. eigenvalues -- -0.50614 -0.48065 -0.47996 -0.33551 -0.29603 Alpha virt. eigenvalues -- 0.08898 0.13343 0.17465 0.26089 0.31775 Alpha virt. eigenvalues -- 0.33851 0.35342 0.35545 0.37030 0.41158 Alpha virt. eigenvalues -- 0.42442 0.49453 0.50815 0.61110 0.67139 Alpha virt. eigenvalues -- 0.67636 0.69250 0.86254 0.92741 0.99752 Alpha virt. eigenvalues -- 1.00574 1.00944 1.05375 1.06483 1.07079 Alpha virt. eigenvalues -- 1.10093 1.11357 1.18205 1.19842 1.28955 Alpha virt. eigenvalues -- 1.29690 1.31001 1.32111 1.38598 1.42971 Alpha virt. eigenvalues -- 1.49952 1.67498 1.70193 1.70983 1.76286 Alpha virt. eigenvalues -- 1.93379 2.13385 2.16908 2.57867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620341 0.446431 0.446995 -0.103078 -0.103113 -0.021602 2 C 0.446431 5.518525 -0.003581 0.357908 -0.016235 0.368053 3 C 0.446995 -0.003581 5.518509 -0.016212 0.357818 0.000990 4 C -0.103078 0.357908 -0.016212 5.359726 -0.084153 -0.025016 5 C -0.103113 -0.016235 0.357818 -0.084153 5.359850 -0.000015 6 H -0.021602 0.368053 0.000990 -0.025016 -0.000015 0.476821 7 H -0.021513 0.000989 0.367846 -0.000015 -0.025008 -0.000012 8 C -0.041047 -0.076964 -0.077024 0.371171 0.371282 0.002662 9 H 0.004273 -0.039749 -0.000034 0.374548 0.002959 -0.004230 10 H 0.004258 -0.000034 -0.039667 0.002960 0.374571 0.000001 11 H 0.000469 0.002817 0.002818 -0.036953 -0.036981 -0.000042 7 8 9 10 11 1 B -0.021513 -0.041047 0.004273 0.004258 0.000469 2 C 0.000989 -0.076964 -0.039749 -0.000034 0.002817 3 C 0.367846 -0.077024 -0.000034 -0.039667 0.002818 4 C -0.000015 0.371171 0.374548 0.002960 -0.036953 5 C -0.025008 0.371282 0.002959 0.374571 -0.036981 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476915 0.002663 0.000001 -0.004237 -0.000042 8 C 0.002663 5.395570 -0.038727 -0.038761 0.378836 9 H 0.000001 -0.038727 0.501360 -0.000067 -0.002290 10 H -0.004237 -0.038761 -0.000067 0.501282 -0.002293 11 H -0.000042 0.378836 -0.002290 -0.002293 0.501848 Total atomic charges: 1 1 B 0.767587 2 C -0.558161 3 C -0.558459 4 C -0.200886 5 C -0.200976 6 H 0.202389 7 H 0.202413 8 C -0.249662 9 H 0.201955 10 H 0.201985 11 H 0.191812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767587 2 C -0.355772 3 C -0.356045 4 C 0.001070 5 C 0.001009 6 H 0.000000 7 H 0.000000 8 C -0.057850 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2795 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0001 Y= -0.5144 Z= 0.0000 Tot= 0.5144 Quadrupole moment (Debye-Ang): XX= -31.3170 YY= -30.9727 ZZ= -40.7885 XY= 0.0031 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0263 YYY= 1.5793 ZZZ= 0.0000 XYY= -0.0011 XXY= 0.7993 XXZ= 0.0000 XZZ= 0.0031 YZZ= 2.1825 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4395 YYYY= -232.4788 ZZZZ= -46.2263 XXXY= 0.0135 XXXZ= 0.0000 YYYX= 0.0336 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1086 XXZZ= -71.3767 YYZZ= -56.8430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0083 N-N= 1.806784339276D+02 E-N=-8.651455297742D+02 KE= 2.168039224577D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000664764 -0.000112353 0.000000000 2 6 -0.000051112 -0.000178301 0.000000000 3 6 0.001450091 0.000022215 0.000000000 4 6 0.000004964 0.000052147 0.000000000 5 6 -0.000127989 -0.000066985 0.000000000 6 1 -0.000002465 0.000032681 0.000000000 7 1 -0.000598509 0.000192482 0.000000000 8 6 -0.000011946 0.000092716 0.000000000 9 1 0.000000052 0.000011574 0.000000000 10 1 0.000018833 -0.000033556 0.000000000 11 1 -0.000017155 -0.000012618 0.000000000 ------------------------------------------------------------------- MAX 0.001450091 RMS 0.000302662 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6765865750 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.992D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427124893 A.U. after 11 cycles Convg = 0.2648D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101301861D+01 E2 = -0.4842486960D+00 EUMP2 = -0.21691137358877D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791122880D-01 E2= -0.6093887943D-01 alpha-beta T2 = 0.1570433321D+00 E2= -0.3623709371D+00 beta-beta T2 = 0.2791122880D-01 E2= -0.6093887943D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25967 -11.25958 -11.22665 -11.22576 -11.22571 Alpha occ. eigenvalues -- -7.62815 -1.11365 -1.00893 -0.92993 -0.80549 Alpha occ. eigenvalues -- -0.73311 -0.67845 -0.60662 -0.57593 -0.56920 Alpha occ. eigenvalues -- -0.50621 -0.48048 -0.47997 -0.33562 -0.29592 Alpha virt. eigenvalues -- 0.08889 0.13353 0.17451 0.26090 0.31777 Alpha virt. eigenvalues -- 0.33856 0.35338 0.35546 0.37029 0.41149 Alpha virt. eigenvalues -- 0.42454 0.49452 0.50835 0.61123 0.67170 Alpha virt. eigenvalues -- 0.67636 0.69246 0.86216 0.92726 0.99748 Alpha virt. eigenvalues -- 1.00558 1.00944 1.05370 1.06496 1.07050 Alpha virt. eigenvalues -- 1.10094 1.11356 1.18202 1.19813 1.28965 Alpha virt. eigenvalues -- 1.29695 1.31018 1.32121 1.38610 1.42975 Alpha virt. eigenvalues -- 1.49932 1.67488 1.70194 1.70981 1.76270 Alpha virt. eigenvalues -- 1.93353 2.13372 2.16896 2.57887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620879 0.446719 0.446648 -0.103079 -0.103199 -0.021592 2 C 0.446719 5.518541 -0.003632 0.357719 -0.016217 0.368046 3 C 0.446648 -0.003632 5.518686 -0.016210 0.357645 0.000989 4 C -0.103079 0.357719 -0.016210 5.359752 -0.084148 -0.025017 5 C -0.103199 -0.016217 0.357645 -0.084148 5.360100 -0.000016 6 H -0.021592 0.368046 0.000989 -0.025017 -0.000016 0.476818 7 H -0.021576 0.000988 0.368015 -0.000016 -0.025018 -0.000012 8 C -0.041054 -0.076980 -0.077006 0.371303 0.371226 0.002662 9 H 0.004271 -0.039752 -0.000034 0.374550 0.002960 -0.004230 10 H 0.004281 -0.000034 -0.039817 0.002961 0.374569 0.000001 11 H 0.000467 0.002818 0.002820 -0.036954 -0.036987 -0.000042 7 8 9 10 11 1 B -0.021576 -0.041054 0.004271 0.004281 0.000467 2 C 0.000988 -0.076980 -0.039752 -0.000034 0.002818 3 C 0.368015 -0.077006 -0.000034 -0.039817 0.002820 4 C -0.000016 0.371303 0.374550 0.002961 -0.036954 5 C -0.025018 0.371226 0.002960 0.374569 -0.036987 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476862 0.002661 0.000001 -0.004241 -0.000042 8 C 0.002661 5.395419 -0.038719 -0.038719 0.378861 9 H 0.000001 -0.038719 0.501349 -0.000067 -0.002292 10 H -0.004241 -0.038719 -0.000067 0.501386 -0.002298 11 H -0.000042 0.378861 -0.002292 -0.002298 0.501837 Total atomic charges: 1 1 B 0.767236 2 C -0.558216 3 C -0.558105 4 C -0.200862 5 C -0.200916 6 H 0.202392 7 H 0.202376 8 C -0.249656 9 H 0.201962 10 H 0.201978 11 H 0.191810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767236 2 C -0.355824 3 C -0.355729 4 C 0.001100 5 C 0.001062 6 H 0.000000 7 H 0.000000 8 C -0.057845 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3044 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0004 Y= -0.5164 Z= 0.0000 Tot= 0.5164 Quadrupole moment (Debye-Ang): XX= -31.3209 YY= -30.9711 ZZ= -40.7895 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0011 YYY= 1.5560 ZZZ= 0.0000 XYY= -0.0002 XXY= 0.7915 XXZ= 0.0000 XZZ= 0.0005 YZZ= 2.1787 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5474 YYYY= -232.4166 ZZZZ= -46.2306 XXXY= -0.0063 XXXZ= 0.0000 YYYX= 0.0036 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1143 XXZZ= -71.3909 YYZZ= -56.8370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0024 N-N= 1.806765865750D+02 E-N=-8.651411665515D+02 KE= 2.168037492284D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000010179 0.000158272 0.000000000 2 6 -0.000006111 -0.000283214 0.000000000 3 6 0.000173596 -0.000687272 0.000000000 4 6 0.000088998 0.000151457 0.000000000 5 6 0.000153149 0.000318775 0.000000000 6 1 -0.000000092 0.000029276 0.000000000 7 1 -0.000251789 0.000171077 0.000000000 8 6 -0.000150116 0.000089276 0.000000000 9 1 0.000000205 0.000011671 0.000000000 10 1 -0.000003204 0.000059491 0.000000000 11 1 -0.000014815 -0.000018809 0.000000000 ------------------------------------------------------------------- MAX 0.000687272 RMS 0.000164418 Re-enter D2Numr: IAtom= 3 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6567839663 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.001D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427060805 A.U. after 11 cycles Convg = 0.5047D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101334527D+01 E2 = -0.4843122200D+00 EUMP2 = -0.21691137302482D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2792130999D-01 E2= -0.6094796177D-01 alpha-beta T2 = 0.1570951200D+00 E2= -0.3624162964D+00 beta-beta T2 = 0.2792130999D-01 E2= -0.6094796177D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25983 -11.25970 -11.22673 -11.22578 -11.22574 Alpha occ. eigenvalues -- -7.62806 -1.11352 -1.00873 -0.92997 -0.80564 Alpha occ. eigenvalues -- -0.73307 -0.67849 -0.60669 -0.57615 -0.56899 Alpha occ. eigenvalues -- -0.50607 -0.48070 -0.47989 -0.33543 -0.29605 Alpha virt. eigenvalues -- 0.08910 0.13329 0.17466 0.26092 0.31785 Alpha virt. eigenvalues -- 0.33853 0.35325 0.35543 0.37027 0.41154 Alpha virt. eigenvalues -- 0.42445 0.49430 0.50806 0.61100 0.67141 Alpha virt. eigenvalues -- 0.67639 0.69236 0.86235 0.92701 0.99754 Alpha virt. eigenvalues -- 1.00556 1.00942 1.05375 1.06471 1.07079 Alpha virt. eigenvalues -- 1.10087 1.11353 1.18198 1.19836 1.28985 Alpha virt. eigenvalues -- 1.29698 1.30969 1.32136 1.38605 1.42999 Alpha virt. eigenvalues -- 1.49927 1.67487 1.70181 1.70968 1.76265 Alpha virt. eigenvalues -- 1.93373 2.13382 2.16909 2.57870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620314 0.446361 0.446864 -0.103097 -0.103012 -0.021588 2 C 0.446361 5.518686 -0.003548 0.357910 -0.016240 0.368064 3 C 0.446864 -0.003548 5.518088 -0.016179 0.357880 0.000987 4 C -0.103097 0.357910 -0.016179 5.359833 -0.084144 -0.025010 5 C -0.103012 -0.016240 0.357880 -0.084144 5.359801 -0.000015 6 H -0.021588 0.368064 0.000987 -0.025010 -0.000015 0.476748 7 H -0.021547 0.000990 0.368116 -0.000016 -0.024997 -0.000012 8 C -0.041025 -0.076962 -0.076798 0.371017 0.371269 0.002661 9 H 0.004276 -0.039747 -0.000033 0.374538 0.002959 -0.004229 10 H 0.004256 -0.000033 -0.039638 0.002962 0.374516 0.000001 11 H 0.000469 0.002817 0.002808 -0.036952 -0.036971 -0.000042 7 8 9 10 11 1 B -0.021547 -0.041025 0.004276 0.004256 0.000469 2 C 0.000990 -0.076962 -0.039747 -0.000033 0.002817 3 C 0.368116 -0.076798 -0.000033 -0.039638 0.002808 4 C -0.000016 0.371017 0.374538 0.002962 -0.036952 5 C -0.024997 0.371269 0.002959 0.374516 -0.036971 6 H -0.000012 0.002661 -0.004229 0.000001 -0.000042 7 H 0.476546 0.002656 0.000001 -0.004220 -0.000041 8 C 0.002656 5.395562 -0.038730 -0.038780 0.378849 9 H 0.000001 -0.038730 0.501374 -0.000067 -0.002287 10 H -0.004220 -0.038780 -0.000067 0.501329 -0.002296 11 H -0.000041 0.378849 -0.002287 -0.002296 0.501778 Total atomic charges: 1 1 B 0.767731 2 C -0.558297 3 C -0.558547 4 C -0.200864 5 C -0.201044 6 H 0.202435 7 H 0.202525 8 C -0.249720 9 H 0.201945 10 H 0.201970 11 H 0.191868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767731 2 C -0.355863 3 C -0.356023 4 C 0.001081 5 C 0.000926 6 H 0.000000 7 H 0.000000 8 C -0.057852 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3762 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0008 Y= -0.5120 Z= 0.0000 Tot= 0.5120 Quadrupole moment (Debye-Ang): XX= -31.3139 YY= -30.9771 ZZ= -40.7903 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0179 YYY= 1.6138 ZZZ= 0.0000 XYY= -0.0122 XXY= 0.7988 XXZ= 0.0000 XZZ= -0.0042 YZZ= 2.1889 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4774 YYYY= -232.5564 ZZZZ= -46.2305 XXXY= 0.0382 XXXZ= 0.0000 YYYX= 0.0751 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1241 XXZZ= -71.3900 YYZZ= -56.8549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0193 N-N= 1.806567839663D+02 E-N=-8.650998928088D+02 KE= 2.168021733188D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000137195 -0.000092857 0.000000000 2 6 -0.000018272 -0.000085605 0.000000000 3 6 -0.000084764 0.000982203 0.000000000 4 6 -0.000052053 0.000025137 0.000000000 5 6 0.000003865 -0.000603192 0.000000000 6 1 0.000005240 0.000025863 0.000000000 7 1 0.000212395 -0.000206183 0.000000000 8 6 0.000054445 -0.000015787 0.000000000 9 1 -0.000000672 0.000015170 0.000000000 10 1 0.000021981 -0.000028239 0.000000000 11 1 -0.000004969 -0.000016510 0.000000000 ------------------------------------------------------------------- MAX 0.000982203 RMS 0.000210882 Re-enter D2Numr: IAtom= 3 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666720275 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093419 A.U. after 11 cycles Convg = 0.6302D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318215D+01 E2 = -0.4842805294D+00 EUMP2 = -0.21691137394795D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627912D-01 E2= -0.6094343517D-01 alpha-beta T2 = 0.1570692517D+00 E2= -0.3623936590D+00 beta-beta T2 = 0.2791627912D-01 E2= -0.6094343517D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19824 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518614 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359950 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021562 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371247 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371247 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476705 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558257 3 C -0.558326 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202450 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= -0.0011 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= -0.0025 YZ= 0.0009 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0186 XYY= -0.0062 XXY= 0.7952 XXZ= -0.0094 XZZ= -0.0019 YZZ= 2.1838 YYZ= -0.0054 XYZ= 0.0028 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0160 XXXZ= -0.0318 YYYX= 0.0394 YYYZ= 0.0120 ZZZX= -0.0269 ZZZY= 0.0152 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0098 YYXZ= -0.0116 ZZXY= 0.0108 N-N= 1.806666720275D+02 E-N=-8.651205002826D+02 KE= 2.168029568679D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063299 0.000032629 0.000058618 2 6 -0.000012230 -0.000184377 -0.000004365 3 6 0.000044565 0.000149596 -0.000155165 4 6 0.000018468 0.000088262 -0.000011332 5 6 0.000078633 -0.000144138 0.000081688 6 1 0.000002575 0.000027569 -0.000000495 7 1 -0.000020221 -0.000017573 0.000049621 8 6 -0.000047734 0.000036696 -0.000002108 9 1 -0.000000238 0.000013415 0.000002380 10 1 0.000009375 0.000015587 -0.000010151 11 1 -0.000009894 -0.000017666 -0.000008691 ------------------------------------------------------------------- MAX 0.000184377 RMS 0.000065525 Re-enter D2Numr: IAtom= 3 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6791452874 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.993D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427101521 A.U. after 11 cycles Convg = 0.4822D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310176D+01 E2 = -0.4842714198D+00 EUMP2 = -0.21691137294099D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791360657D-01 E2= -0.6094252179D-01 alpha-beta T2 = 0.1570568900D+00 E2= -0.3623863762D+00 beta-beta T2 = 0.2791360657D-01 E2= -0.6094252179D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25973 -11.25967 -11.22663 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62809 -1.11372 -1.00881 -0.93005 -0.80557 Alpha occ. eigenvalues -- -0.73298 -0.67853 -0.60661 -0.57603 -0.56919 Alpha occ. eigenvalues -- -0.50612 -0.48049 -0.48002 -0.33552 -0.29605 Alpha virt. eigenvalues -- 0.08903 0.13341 0.17466 0.26083 0.31776 Alpha virt. eigenvalues -- 0.33851 0.35336 0.35543 0.37028 0.41150 Alpha virt. eigenvalues -- 0.42450 0.49440 0.50838 0.61119 0.67185 Alpha virt. eigenvalues -- 0.67639 0.69239 0.86199 0.92711 0.99777 Alpha virt. eigenvalues -- 1.00557 1.00936 1.05373 1.06497 1.07073 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18200 1.19824 1.28971 Alpha virt. eigenvalues -- 1.29679 1.30983 1.32120 1.38605 1.42981 Alpha virt. eigenvalues -- 1.49946 1.67489 1.70163 1.70985 1.76273 Alpha virt. eigenvalues -- 1.93381 2.13376 2.16905 2.57904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620772 0.446576 0.446674 -0.103185 -0.103098 -0.021620 2 C 0.446576 5.518602 -0.003607 0.357822 -0.016234 0.368106 3 C 0.446674 -0.003607 5.518387 -0.016207 0.357897 0.000988 4 C -0.103185 0.357822 -0.016207 5.360226 -0.084340 -0.024960 5 C -0.103098 -0.016234 0.357897 -0.084340 5.359991 -0.000016 6 H -0.021620 0.368106 0.000988 -0.024960 -0.000016 0.476696 7 H -0.021558 0.000989 0.368070 -0.000016 -0.025005 -0.000012 8 C -0.041019 -0.077006 -0.076911 0.370953 0.371146 0.002658 9 H 0.004283 -0.039790 -0.000034 0.374445 0.002966 -0.004236 10 H 0.004269 -0.000033 -0.039724 0.002969 0.374527 0.000001 11 H 0.000467 0.002817 0.002812 -0.036959 -0.036945 -0.000041 7 8 9 10 11 1 B -0.021558 -0.041019 0.004283 0.004269 0.000467 2 C 0.000989 -0.077006 -0.039790 -0.000033 0.002817 3 C 0.368070 -0.076911 -0.000034 -0.039724 0.002812 4 C -0.000016 0.370953 0.374445 0.002969 -0.036959 5 C -0.025005 0.371146 0.002966 0.374527 -0.036945 6 H -0.000012 0.002658 -0.004236 0.000001 -0.000041 7 H 0.476678 0.002659 0.000001 -0.004231 -0.000041 8 C 0.002659 5.395917 -0.038728 -0.038753 0.378899 9 H 0.000001 -0.038728 0.501636 -0.000067 -0.002304 10 H -0.004231 -0.038753 -0.000067 0.501391 -0.002295 11 H -0.000041 0.378899 -0.002304 -0.002295 0.501658 Total atomic charges: 1 1 B 0.767436 2 C -0.558242 3 C -0.558348 4 C -0.200747 5 C -0.200890 6 H 0.202436 7 H 0.202466 8 C -0.249815 9 H 0.201826 10 H 0.201946 11 H 0.191932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767436 2 C -0.355806 3 C -0.355881 4 C 0.001079 5 C 0.001056 6 H 0.000000 7 H 0.000000 8 C -0.057884 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2887 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0007 Y= -0.5136 Z= 0.0000 Tot= 0.5136 Quadrupole moment (Debye-Ang): XX= -31.3193 YY= -30.9750 ZZ= -40.7893 XY= 0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0033 YYY= 1.5911 ZZZ= 0.0000 XYY= -0.0065 XXY= 0.7875 XXZ= 0.0000 XZZ= -0.0057 YZZ= 2.1846 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4516 YYYY= -232.4853 ZZZZ= -46.2293 XXXY= 0.0207 XXXZ= 0.0000 YYYX= 0.0367 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1087 XXZZ= -71.3796 YYZZ= -56.8457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0084 N-N= 1.806791452874D+02 E-N=-8.651457044821D+02 KE= 2.168036935011D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000121471 -0.000015548 -0.000000018 2 6 0.000194541 -0.000258815 0.000000015 3 6 0.000057959 0.000220227 0.000000018 4 6 -0.001240364 0.000183835 -0.000000015 5 6 0.000212068 -0.000171574 -0.000000018 6 1 -0.000003308 0.000091209 0.000000009 7 1 -0.000020742 -0.000016166 0.000000009 8 6 0.000434327 0.000209443 0.000000003 9 1 0.000484388 -0.000229220 -0.000000003 10 1 0.000015980 0.000011891 -0.000000003 11 1 -0.000013377 -0.000025282 0.000000002 ------------------------------------------------------------------- MAX 0.001240364 RMS 0.000266760 Re-enter D2Numr: IAtom= 4 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6542250435 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.000D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427083307 A.U. after 11 cycles Convg = 0.3489D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101326239D+01 E2 = -0.4842895623D+00 EUMP2 = -0.21691137286926D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791894322D-01 E2= -0.6094433306D-01 alpha-beta T2 = 0.1570815991D+00 E2= -0.3624008962D+00 beta-beta T2 = 0.2791894322D-01 E2= -0.6094433306D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25971 -11.25967 -11.22675 -11.22576 -11.22572 Alpha occ. eigenvalues -- -7.62812 -1.11345 -1.00885 -0.92985 -0.80555 Alpha occ. eigenvalues -- -0.73319 -0.67841 -0.60670 -0.57604 -0.56900 Alpha occ. eigenvalues -- -0.50616 -0.48068 -0.47984 -0.33553 -0.29591 Alpha virt. eigenvalues -- 0.08896 0.13341 0.17451 0.26099 0.31786 Alpha virt. eigenvalues -- 0.33858 0.35327 0.35547 0.37027 0.41153 Alpha virt. eigenvalues -- 0.42448 0.49442 0.50802 0.61104 0.67125 Alpha virt. eigenvalues -- 0.67637 0.69243 0.86251 0.92716 0.99724 Alpha virt. eigenvalues -- 1.00558 1.00950 1.05372 1.06470 1.07054 Alpha virt. eigenvalues -- 1.10090 1.11354 1.18200 1.19825 1.28979 Alpha virt. eigenvalues -- 1.29713 1.31003 1.32138 1.38609 1.42993 Alpha virt. eigenvalues -- 1.49913 1.67486 1.70211 1.70964 1.76263 Alpha virt. eigenvalues -- 1.93345 2.13379 2.16900 2.57852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620421 0.446503 0.446837 -0.102991 -0.103114 -0.021561 2 C 0.446503 5.518625 -0.003573 0.357807 -0.016223 0.368004 3 C 0.446837 -0.003573 5.518387 -0.016181 0.357629 0.000988 4 C -0.102991 0.357807 -0.016181 5.359360 -0.083952 -0.025066 5 C -0.103114 -0.016223 0.357629 -0.083952 5.359908 -0.000015 6 H -0.021561 0.368004 0.000988 -0.025066 -0.000015 0.476870 7 H -0.021565 0.000989 0.368060 -0.000016 -0.025010 -0.000012 8 C -0.041059 -0.076936 -0.076893 0.371366 0.371349 0.002666 9 H 0.004263 -0.039710 -0.000034 0.374643 0.002953 -0.004223 10 H 0.004267 -0.000034 -0.039730 0.002954 0.374559 0.000001 11 H 0.000468 0.002818 0.002817 -0.036946 -0.037014 -0.000042 7 8 9 10 11 1 B -0.021565 -0.041059 0.004263 0.004267 0.000468 2 C 0.000989 -0.076936 -0.039710 -0.000034 0.002818 3 C 0.368060 -0.076893 -0.000034 -0.039730 0.002817 4 C -0.000016 0.371366 0.374643 0.002954 -0.036946 5 C -0.025010 0.371349 0.002953 0.374559 -0.037014 6 H -0.000012 0.002666 -0.004223 0.000001 -0.000042 7 H 0.476730 0.002658 0.000001 -0.004230 -0.000042 8 C 0.002658 5.395066 -0.038721 -0.038747 0.378811 9 H 0.000001 -0.038721 0.501088 -0.000067 -0.002275 10 H -0.004230 -0.038747 -0.000067 0.501324 -0.002299 11 H -0.000042 0.378811 -0.002275 -0.002299 0.501957 Total atomic charges: 1 1 B 0.767531 2 C -0.558271 3 C -0.558306 4 C -0.200978 5 C -0.201070 6 H 0.202391 7 H 0.202435 8 C -0.249561 9 H 0.202080 10 H 0.202002 11 H 0.191747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767531 2 C -0.355880 3 C -0.355871 4 C 0.001102 5 C 0.000932 6 H 0.000000 7 H 0.000000 8 C -0.057814 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3919 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0011 Y= -0.5147 Z= 0.0000 Tot= 0.5147 Quadrupole moment (Debye-Ang): XX= -31.3155 YY= -30.9732 ZZ= -40.7904 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0223 YYY= 1.5787 ZZZ= 0.0000 XYY= -0.0059 XXY= 0.8028 XXZ= 0.0000 XZZ= 0.0020 YZZ= 2.1830 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5732 YYYY= -232.4876 ZZZZ= -46.2319 XXXY= 0.0112 XXXZ= 0.0000 YYYX= 0.0420 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1297 XXZZ= -71.4013 YYZZ= -56.8462 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0132 N-N= 1.806542250435D+02 E-N=-8.650953523480D+02 KE= 2.168022295525D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000005639 0.000080742 0.000000000 2 6 -0.000219007 -0.000109818 0.000000000 3 6 0.000031026 0.000079173 0.000000000 4 6 0.001276687 -0.000011135 0.000000000 5 6 -0.000054419 -0.000116524 0.000000000 6 1 0.000008439 -0.000036113 0.000000000 7 1 -0.000019257 -0.000019185 0.000000000 8 6 -0.000527119 -0.000134313 0.000000000 9 1 -0.000487117 0.000257915 0.000000000 10 1 0.000002789 0.000019302 0.000000000 11 1 -0.000006384 -0.000010043 0.000000000 ------------------------------------------------------------------- MAX 0.001276687 RMS 0.000265303 Re-enter D2Numr: IAtom= 4 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6598670518 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427069426 A.U. after 11 cycles Convg = 0.3233D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101331975D+01 E2 = -0.4843037891D+00 EUMP2 = -0.21691137321465D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2792100949D-01 E2= -0.6094748787D-01 alpha-beta T2 = 0.1570901007D+00 E2= -0.3624088134D+00 beta-beta T2 = 0.2792100949D-01 E2= -0.6094748787D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25974 -11.25967 -11.22668 -11.22581 -11.22576 Alpha occ. eigenvalues -- -7.62807 -1.11355 -1.00872 -0.92995 -0.80565 Alpha occ. eigenvalues -- -0.73313 -0.67845 -0.60666 -0.57613 -0.56904 Alpha occ. eigenvalues -- -0.50599 -0.48072 -0.47990 -0.33542 -0.29604 Alpha virt. eigenvalues -- 0.08901 0.13329 0.17466 0.26092 0.31787 Alpha virt. eigenvalues -- 0.33854 0.35330 0.35543 0.37027 0.41157 Alpha virt. eigenvalues -- 0.42446 0.49441 0.50804 0.61115 0.67139 Alpha virt. eigenvalues -- 0.67640 0.69246 0.86237 0.92711 0.99757 Alpha virt. eigenvalues -- 1.00536 1.00939 1.05376 1.06475 1.07076 Alpha virt. eigenvalues -- 1.10088 1.11356 1.18200 1.19822 1.28977 Alpha virt. eigenvalues -- 1.29706 1.30990 1.32140 1.38600 1.42996 Alpha virt. eigenvalues -- 1.49926 1.67477 1.70180 1.70963 1.76261 Alpha virt. eigenvalues -- 1.93365 2.13401 2.16895 2.57871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620553 0.446695 0.446605 -0.102868 -0.103124 -0.021620 2 C 0.446695 5.518446 -0.003597 0.357857 -0.016253 0.368014 3 C 0.446605 -0.003597 5.518377 -0.016169 0.357872 0.000988 4 C -0.102868 0.357857 -0.016169 5.359513 -0.084107 -0.024956 5 C -0.103124 -0.016253 0.357872 -0.084107 5.359841 -0.000015 6 H -0.021620 0.368014 0.000988 -0.024956 -0.000015 0.476861 7 H -0.021562 0.000989 0.368055 -0.000016 -0.025007 -0.000012 8 C -0.041035 -0.076971 -0.076912 0.371081 0.371226 0.002659 9 H 0.004262 -0.039729 -0.000034 0.374620 0.002956 -0.004215 10 H 0.004268 -0.000033 -0.039723 0.002960 0.374559 0.000001 11 H 0.000470 0.002823 0.002814 -0.037035 -0.036962 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041035 0.004262 0.004268 0.000470 2 C 0.000989 -0.076971 -0.039729 -0.000033 0.002823 3 C 0.368055 -0.076912 -0.000034 -0.039723 0.002814 4 C -0.000016 0.371081 0.374620 0.002960 -0.037035 5 C -0.025007 0.371226 0.002956 0.374559 -0.036962 6 H -0.000012 0.002659 -0.004215 0.000001 -0.000042 7 H 0.476703 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395601 -0.038703 -0.038753 0.378831 9 H 0.000001 -0.038703 0.501128 -0.000067 -0.002292 10 H -0.004230 -0.038753 -0.000067 0.501317 -0.002299 11 H -0.000041 0.378831 -0.002292 -0.002299 0.501890 Total atomic charges: 1 1 B 0.767355 2 C -0.558241 3 C -0.558276 4 C -0.200879 5 C -0.200986 6 H 0.202337 7 H 0.202461 8 C -0.249683 9 H 0.202072 10 H 0.202000 11 H 0.191842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767355 2 C -0.355905 3 C -0.355815 4 C 0.001193 5 C 0.001013 6 H 0.000000 7 H 0.000000 8 C -0.057841 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3644 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0007 Y= -0.5132 Z= 0.0000 Tot= 0.5132 Quadrupole moment (Debye-Ang): XX= -31.3142 YY= -30.9752 ZZ= -40.7903 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0055 YYY= 1.5698 ZZZ= 0.0000 XYY= -0.0039 XXY= 0.7949 XXZ= 0.0000 XZZ= 0.0005 YZZ= 2.1801 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4843 YYYY= -232.5400 ZZZZ= -46.2316 XXXY= 0.0198 XXXZ= 0.0000 YYYX= 0.0482 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1212 XXZZ= -71.3900 YYZZ= -56.8521 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0138 N-N= 1.806598670518D+02 E-N=-8.651067245259D+02 KE= 2.168026108608D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000197766 0.000093924 0.000000000 2 6 0.000064800 0.000276881 0.000000000 3 6 0.000080515 0.000212797 0.000000000 4 6 0.000116206 -0.001017784 0.000000000 5 6 0.000106185 -0.000234409 0.000000000 6 1 -0.000006239 0.000047690 0.000000000 7 1 -0.000016668 -0.000014813 0.000000000 8 6 0.000037584 0.000344094 0.000000000 9 1 -0.000237217 0.000269799 0.000000000 10 1 0.000002695 0.000017269 0.000000000 11 1 0.000049905 0.000004552 0.000000000 ------------------------------------------------------------------- MAX 0.001017784 RMS 0.000216772 Re-enter D2Numr: IAtom= 4 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6735053113 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427115762 A.U. after 11 cycles Convg = 0.3801D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101304406D+01 E2 = -0.4842571202D+00 EUMP2 = -0.21691137288237D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791152366D-01 E2= -0.6093934885D-01 alpha-beta T2 = 0.1570483471D+00 E2= -0.3623784225D+00 beta-beta T2 = 0.2791152366D-01 E2= -0.6093934885D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25971 -11.25966 -11.22670 -11.22573 -11.22569 Alpha occ. eigenvalues -- -7.62814 -1.11362 -1.00895 -0.92996 -0.80547 Alpha occ. eigenvalues -- -0.73305 -0.67850 -0.60665 -0.57594 -0.56915 Alpha occ. eigenvalues -- -0.50629 -0.48045 -0.47996 -0.33564 -0.29593 Alpha virt. eigenvalues -- 0.08898 0.13353 0.17451 0.26090 0.31775 Alpha virt. eigenvalues -- 0.33855 0.35334 0.35546 0.37029 0.41145 Alpha virt. eigenvalues -- 0.42452 0.49440 0.50837 0.61108 0.67171 Alpha virt. eigenvalues -- 0.67635 0.69236 0.86214 0.92716 0.99746 Alpha virt. eigenvalues -- 1.00578 1.00946 1.05369 1.06492 1.07052 Alpha virt. eigenvalues -- 1.10092 1.11353 1.18200 1.19828 1.28973 Alpha virt. eigenvalues -- 1.29687 1.30996 1.32118 1.38614 1.42978 Alpha virt. eigenvalues -- 1.49934 1.67497 1.70195 1.70986 1.76275 Alpha virt. eigenvalues -- 1.93361 2.13354 2.16910 2.57886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620640 0.446385 0.446907 -0.103308 -0.103088 -0.021561 2 C 0.446385 5.518783 -0.003583 0.357771 -0.016204 0.368096 3 C 0.446907 -0.003583 5.518397 -0.016219 0.357655 0.000988 4 C -0.103308 0.357771 -0.016219 5.360073 -0.084185 -0.025070 5 C -0.103088 -0.016204 0.357655 -0.084185 5.360058 -0.000016 6 H -0.021561 0.368096 0.000988 -0.025070 -0.000016 0.476705 7 H -0.021561 0.000989 0.368076 -0.000016 -0.025008 -0.000012 8 C -0.041043 -0.076971 -0.076892 0.371239 0.371269 0.002665 9 H 0.004284 -0.039770 -0.000034 0.374469 0.002963 -0.004244 10 H 0.004268 -0.000034 -0.039732 0.002963 0.374526 0.000001 11 H 0.000465 0.002812 0.002815 -0.036871 -0.036996 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041043 0.004284 0.004268 0.000465 2 C 0.000989 -0.076971 -0.039770 -0.000034 0.002812 3 C 0.368076 -0.076892 -0.000034 -0.039732 0.002815 4 C -0.000016 0.371239 0.374469 0.002963 -0.036871 5 C -0.025008 0.371269 0.002963 0.374526 -0.036996 6 H -0.000012 0.002665 -0.004244 0.000001 -0.000042 7 H 0.476705 0.002658 0.000001 -0.004230 -0.000042 8 C 0.002658 5.395381 -0.038747 -0.038746 0.378879 9 H 0.000001 -0.038747 0.501596 -0.000067 -0.002287 10 H -0.004230 -0.038746 -0.000067 0.501398 -0.002295 11 H -0.000042 0.378879 -0.002287 -0.002295 0.501725 Total atomic charges: 1 1 B 0.767612 2 C -0.558272 3 C -0.558378 4 C -0.200846 5 C -0.200973 6 H 0.202490 7 H 0.202440 8 C -0.249693 9 H 0.201835 10 H 0.201948 11 H 0.191837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767612 2 C -0.355782 3 C -0.355938 4 C 0.000989 5 C 0.000975 6 H 0.000000 7 H 0.000000 8 C -0.057856 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3162 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0011 Y= -0.5151 Z= 0.0000 Tot= 0.5151 Quadrupole moment (Debye-Ang): XX= -31.3206 YY= -30.9730 ZZ= -40.7895 XY= 0.0049 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0135 YYY= 1.6000 ZZZ= 0.0000 XYY= -0.0085 XXY= 0.7954 XXZ= 0.0000 XZZ= -0.0042 YZZ= 2.1875 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5405 YYYY= -232.4329 ZZZZ= -46.2295 XXXY= 0.0121 XXXZ= 0.0000 YYYX= 0.0305 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1172 XXZZ= -71.3909 YYZZ= -56.8398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0079 N-N= 1.806735053113D+02 E-N=-8.651343382035D+02 KE= 2.168033130609D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000070980 -0.000028856 0.000000000 2 6 -0.000089695 -0.000649382 0.000000000 3 6 0.000008348 0.000086467 0.000000000 4 6 -0.000078752 0.001197651 0.000000000 5 6 0.000051138 -0.000053565 0.000000000 6 1 0.000011381 0.000007378 0.000000000 7 1 -0.000023329 -0.000020543 0.000000000 8 6 -0.000132286 -0.000270483 0.000000000 9 1 0.000235759 -0.000242809 0.000000000 10 1 0.000016060 0.000013940 0.000000000 11 1 -0.000069603 -0.000039799 0.000000000 ------------------------------------------------------------------- MAX 0.001197651 RMS 0.000252409 Re-enter D2Numr: IAtom= 4 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666709424 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093331 A.U. after 11 cycles Convg = 0.8641D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318223D+01 E2 = -0.4842805522D+00 EUMP2 = -0.21691137388283D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791628182D-01 E2= -0.6094343880D-01 alpha-beta T2 = 0.1570692640D+00 E2= -0.3623936746D+00 beta-beta T2 = 0.2791628182D-01 E2= -0.6094343880D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (?A) (?A) (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16902 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518614 -0.003590 0.357814 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357814 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359950 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371247 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371247 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501808 Total atomic charges: 1 1 B 0.767483 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201953 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= -0.0011 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0016 YZ= 0.0005 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0193 XYY= -0.0062 XXY= 0.7951 XXZ= -0.0086 XZZ= -0.0018 YZZ= 2.1838 YYZ= -0.0100 XYZ= 0.0011 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0281 YYYX= 0.0394 YYYZ= -0.0039 ZZZX= 0.0235 ZZZY= -0.0094 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= -0.0062 YYXZ= 0.0095 ZZXY= 0.0108 N-N= 1.806666709424D+02 E-N=-8.651204983288D+02 KE= 2.168029569380D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063549 0.000032564 0.000002853 2 6 -0.000012173 -0.000184345 0.000081632 3 6 0.000044488 0.000149711 -0.000011326 4 6 0.000018368 0.000088404 -0.000222461 5 6 0.000078695 -0.000144038 -0.000004255 6 1 0.000002587 0.000027567 -0.000002772 7 1 -0.000019995 -0.000017682 0.000000193 8 6 -0.000047871 0.000036608 0.000104521 9 1 -0.000000038 0.000013293 0.000060544 10 1 0.000009379 0.000015592 -0.000009486 11 1 -0.000009889 -0.000017673 0.000000555 ------------------------------------------------------------------- MAX 0.000222461 RMS 0.000072976 Re-enter D2Numr: IAtom= 4 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6542245407 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.000D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (?A) (?A) (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427083456 A.U. after 11 cycles Convg = 0.7584D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101326267D+01 E2 = -0.4842895971D+00 EUMP2 = -0.21691137305341D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791896646D-01 E2= -0.6094435609D-01 alpha-beta T2 = 0.1570816124D+00 E2= -0.3624008849D+00 beta-beta T2 = 0.2791896646D-01 E2= -0.6094435609D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25966 -11.22675 -11.22577 -11.22572 Alpha occ. eigenvalues -- -7.62812 -1.11345 -1.00885 -0.92985 -0.80555 Alpha occ. eigenvalues -- -0.73319 -0.67841 -0.60670 -0.57604 -0.56901 Alpha occ. eigenvalues -- -0.50616 -0.48068 -0.47984 -0.33553 -0.29591 Alpha virt. eigenvalues -- 0.08896 0.13341 0.17451 0.26099 0.31786 Alpha virt. eigenvalues -- 0.33858 0.35327 0.35547 0.37027 0.41153 Alpha virt. eigenvalues -- 0.42448 0.49442 0.50802 0.61104 0.67125 Alpha virt. eigenvalues -- 0.67637 0.69243 0.86251 0.92716 0.99724 Alpha virt. eigenvalues -- 1.00558 1.00950 1.05372 1.06470 1.07054 Alpha virt. eigenvalues -- 1.10090 1.11354 1.18200 1.19825 1.28979 Alpha virt. eigenvalues -- 1.29714 1.31002 1.32138 1.38609 1.42993 Alpha virt. eigenvalues -- 1.49913 1.67486 1.70212 1.70963 1.76263 Alpha virt. eigenvalues -- 1.93345 2.13379 2.16900 2.57853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620421 0.446621 0.446719 -0.103096 -0.103009 -0.021593 2 C 0.446621 5.518613 -0.003573 0.357681 -0.016216 0.368050 3 C 0.446719 -0.003573 5.518398 -0.016189 0.357756 0.000988 4 C -0.103096 0.357681 -0.016189 5.359751 -0.083952 -0.025016 5 C -0.103009 -0.016216 0.357756 -0.083952 5.359516 -0.000015 6 H -0.021593 0.368050 0.000988 -0.025016 -0.000015 0.476809 7 H -0.021532 0.000989 0.368014 -0.000016 -0.025061 -0.000012 8 C -0.041059 -0.076962 -0.076866 0.371262 0.371454 0.002661 9 H 0.004272 -0.039753 -0.000034 0.374560 0.002953 -0.004229 10 H 0.004258 -0.000034 -0.039687 0.002955 0.374642 0.000001 11 H 0.000468 0.002819 0.002815 -0.036988 -0.036973 -0.000042 7 8 9 10 11 1 B -0.021532 -0.041059 0.004272 0.004258 0.000468 2 C 0.000989 -0.076962 -0.039753 -0.000034 0.002819 3 C 0.368014 -0.076866 -0.000034 -0.039687 0.002815 4 C -0.000016 0.371262 0.374560 0.002955 -0.036988 5 C -0.025061 0.371454 0.002953 0.374642 -0.036973 6 H -0.000012 0.002661 -0.004229 0.000001 -0.000042 7 H 0.476791 0.002662 0.000001 -0.004224 -0.000042 8 C 0.002662 5.395066 -0.038721 -0.038746 0.378811 9 H 0.000001 -0.038721 0.501328 -0.000067 -0.002292 10 H -0.004224 -0.038746 -0.000067 0.501084 -0.002282 11 H -0.000042 0.378811 -0.002292 -0.002282 0.501957 Total atomic charges: 1 1 B 0.767531 2 C -0.558236 3 C -0.558341 4 C -0.200953 5 C -0.201094 6 H 0.202398 7 H 0.202428 8 C -0.249561 9 H 0.201982 10 H 0.202100 11 H 0.191747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767531 2 C -0.355838 3 C -0.355913 4 C 0.001028 5 C 0.001006 6 H 0.000000 7 H 0.000000 8 C -0.057814 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3919 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0007 Y= -0.5147 Z= 0.0000 Tot= 0.5147 Quadrupole moment (Debye-Ang): XX= -31.3155 YY= -30.9732 ZZ= -40.7904 XY= 0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0033 YYY= 1.5787 ZZZ= 0.0000 XYY= -0.0065 XXY= 0.8028 XXZ= 0.0000 XZZ= -0.0057 YZZ= 2.1830 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5732 YYYY= -232.4876 ZZZZ= -46.2319 XXXY= 0.0207 XXXZ= 0.0000 YYYX= 0.0367 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1297 XXZZ= -71.4013 YYZZ= -56.8462 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0084 N-N= 1.806542245407D+02 E-N=-8.650953509319D+02 KE= 2.168022288095D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000121412 0.000080653 0.000000016 2 6 0.000001269 -0.000254918 -0.000000022 3 6 0.000251262 0.000224411 -0.000000015 4 6 0.000151569 0.000115789 0.000000023 5 6 -0.001180234 -0.000243093 0.000000020 6 1 0.000001827 0.000026064 -0.000000009 7 1 -0.000025833 -0.000081364 -0.000000012 8 6 0.000432226 -0.000134779 -0.000000006 9 1 0.000006352 0.000017125 0.000000006 10 1 0.000496358 0.000260161 0.000000001 11 1 -0.000013383 -0.000010049 -0.000000003 ------------------------------------------------------------------- MAX 0.001180234 RMS 0.000259123 Re-enter D2Numr: IAtom= 5 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6791458011 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.993D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427101371 A.U. after 9 cycles Convg = 0.3146D-07 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310153D+01 E2 = -0.4842713954D+00 EUMP2 = -0.21691137276640D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791358539D-01 E2= -0.6094250117D-01 alpha-beta T2 = 0.1570568828D+00 E2= -0.3623863930D+00 beta-beta T2 = 0.2791358539D-01 E2= -0.6094250117D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25968 -11.22663 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62809 -1.11372 -1.00881 -0.93005 -0.80557 Alpha occ. eigenvalues -- -0.73298 -0.67853 -0.60661 -0.57603 -0.56919 Alpha occ. eigenvalues -- -0.50612 -0.48049 -0.48002 -0.33552 -0.29605 Alpha virt. eigenvalues -- 0.08903 0.13341 0.17466 0.26083 0.31776 Alpha virt. eigenvalues -- 0.33851 0.35336 0.35543 0.37028 0.41150 Alpha virt. eigenvalues -- 0.42450 0.49440 0.50838 0.61119 0.67185 Alpha virt. eigenvalues -- 0.67639 0.69239 0.86199 0.92711 0.99777 Alpha virt. eigenvalues -- 1.00557 1.00936 1.05373 1.06497 1.07074 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18200 1.19824 1.28971 Alpha virt. eigenvalues -- 1.29679 1.30983 1.32120 1.38605 1.42981 Alpha virt. eigenvalues -- 1.49946 1.67489 1.70163 1.70986 1.76273 Alpha virt. eigenvalues -- 1.93381 2.13376 2.16905 2.57904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620772 0.446459 0.446792 -0.103080 -0.103202 -0.021587 2 C 0.446459 5.518613 -0.003607 0.357949 -0.016241 0.368060 3 C 0.446792 -0.003607 5.518377 -0.016200 0.357771 0.000988 4 C -0.103080 0.357949 -0.016200 5.359834 -0.084340 -0.025011 5 C -0.103202 -0.016241 0.357771 -0.084340 5.360383 -0.000016 6 H -0.021587 0.368060 0.000988 -0.025011 -0.000016 0.476757 7 H -0.021591 0.000989 0.368116 -0.000016 -0.024955 -0.000012 8 C -0.041019 -0.076980 -0.076937 0.371059 0.371040 0.002662 9 H 0.004274 -0.039746 -0.000033 0.374528 0.002967 -0.004230 10 H 0.004278 -0.000034 -0.039767 0.002968 0.374444 0.000001 11 H 0.000467 0.002815 0.002814 -0.036918 -0.036986 -0.000042 7 8 9 10 11 1 B -0.021591 -0.041019 0.004274 0.004278 0.000467 2 C 0.000989 -0.076980 -0.039746 -0.000034 0.002815 3 C 0.368116 -0.076937 -0.000033 -0.039767 0.002814 4 C -0.000016 0.371059 0.374528 0.002968 -0.036918 5 C -0.024955 0.371040 0.002967 0.374444 -0.036986 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476617 0.002655 0.000001 -0.004236 -0.000041 8 C 0.002655 5.395917 -0.038728 -0.038753 0.378899 9 H 0.000001 -0.038728 0.501395 -0.000067 -0.002287 10 H -0.004236 -0.038753 -0.000067 0.501632 -0.002312 11 H -0.000041 0.378899 -0.002287 -0.002312 0.501658 Total atomic charges: 1 1 B 0.767436 2 C -0.558277 3 C -0.558313 4 C -0.200773 5 C -0.200864 6 H 0.202429 7 H 0.202473 8 C -0.249815 9 H 0.201926 10 H 0.201846 11 H 0.191932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767436 2 C -0.355848 3 C -0.355839 4 C 0.001153 5 C 0.000982 6 H 0.000000 7 H 0.000000 8 C -0.057884 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2888 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0011 Y= -0.5136 Z= 0.0000 Tot= 0.5136 Quadrupole moment (Debye-Ang): XX= -31.3193 YY= -30.9750 ZZ= -40.7893 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0223 YYY= 1.5911 ZZZ= 0.0000 XYY= -0.0059 XXY= 0.7875 XXZ= 0.0000 XZZ= 0.0020 YZZ= 2.1846 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4516 YYYY= -232.4853 ZZZZ= -46.2293 XXXY= 0.0112 XXXZ= 0.0000 YYYX= 0.0420 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1087 XXZZ= -71.3796 YYZZ= -56.8457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0133 N-N= 1.806791458011D+02 E-N=-8.651457047884D+02 KE= 2.168036938831D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000005576 -0.000015471 0.000000000 2 6 -0.000025672 -0.000113852 0.000000000 3 6 -0.000162175 0.000075094 0.000000000 4 6 -0.000114916 0.000060763 0.000000000 5 6 0.001338181 -0.000048816 0.000000000 6 1 0.000003371 0.000029098 0.000000000 7 1 -0.000014114 0.000045960 0.000000000 8 6 -0.000530539 0.000209932 0.000000000 9 1 -0.000006825 0.000009709 0.000000000 10 1 -0.000475323 -0.000227127 0.000000000 11 1 -0.000006411 -0.000025289 0.000000000 ------------------------------------------------------------------- MAX 0.001338181 RMS 0.000273191 Re-enter D2Numr: IAtom= 5 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6598768261 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427069107 A.U. after 11 cycles Convg = 0.2201D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101331917D+01 E2 = -0.4843036707D+00 EUMP2 = -0.21691137277777D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2792097141D-01 E2= -0.6094744698D-01 alpha-beta T2 = 0.1570900492D+00 E2= -0.3624087767D+00 beta-beta T2 = 0.2792097141D-01 E2= -0.6094744698D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25973 -11.25968 -11.22668 -11.22580 -11.22576 Alpha occ. eigenvalues -- -7.62807 -1.11355 -1.00872 -0.92995 -0.80565 Alpha occ. eigenvalues -- -0.73313 -0.67845 -0.60666 -0.57613 -0.56904 Alpha occ. eigenvalues -- -0.50599 -0.48072 -0.47990 -0.33542 -0.29604 Alpha virt. eigenvalues -- 0.08901 0.13329 0.17466 0.26092 0.31787 Alpha virt. eigenvalues -- 0.33854 0.35330 0.35543 0.37027 0.41157 Alpha virt. eigenvalues -- 0.42446 0.49441 0.50804 0.61115 0.67140 Alpha virt. eigenvalues -- 0.67640 0.69246 0.86237 0.92711 0.99757 Alpha virt. eigenvalues -- 1.00536 1.00939 1.05376 1.06475 1.07077 Alpha virt. eigenvalues -- 1.10088 1.11356 1.18200 1.19822 1.28977 Alpha virt. eigenvalues -- 1.29706 1.30990 1.32140 1.38600 1.42996 Alpha virt. eigenvalues -- 1.49926 1.67477 1.70180 1.70963 1.76261 Alpha virt. eigenvalues -- 1.93365 2.13401 2.16895 2.57871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620553 0.446389 0.446912 -0.103106 -0.102885 -0.021591 2 C 0.446389 5.518604 -0.003597 0.357923 -0.016204 0.368044 3 C 0.446912 -0.003597 5.518220 -0.016219 0.357805 0.000988 4 C -0.103106 0.357923 -0.016219 5.359684 -0.084107 -0.025013 5 C -0.102885 -0.016204 0.357805 -0.084107 5.359669 -0.000015 6 H -0.021591 0.368044 0.000988 -0.025013 -0.000015 0.476782 7 H -0.021591 0.000989 0.368024 -0.000015 -0.024951 -0.000012 8 C -0.041035 -0.076981 -0.076902 0.371139 0.371169 0.002662 9 H 0.004273 -0.039745 -0.000033 0.374561 0.002958 -0.004229 10 H 0.004257 -0.000034 -0.039707 0.002958 0.374618 0.000001 11 H 0.000470 0.002817 0.002820 -0.036936 -0.037061 -0.000042 7 8 9 10 11 1 B -0.021591 -0.041035 0.004273 0.004257 0.000470 2 C 0.000989 -0.076981 -0.039745 -0.000034 0.002817 3 C 0.368024 -0.076902 -0.000033 -0.039707 0.002820 4 C -0.000015 0.371139 0.374561 0.002958 -0.036936 5 C -0.024951 0.371169 0.002958 0.374618 -0.037061 6 H -0.000012 0.002662 -0.004229 0.000001 -0.000042 7 H 0.476782 0.002655 0.000001 -0.004216 -0.000042 8 C 0.002655 5.395601 -0.038728 -0.038728 0.378831 9 H 0.000001 -0.038728 0.501321 -0.000067 -0.002291 10 H -0.004216 -0.038728 -0.000067 0.501124 -0.002299 11 H -0.000042 0.378831 -0.002291 -0.002299 0.501890 Total atomic charges: 1 1 B 0.767354 2 C -0.558206 3 C -0.558312 4 C -0.200870 5 C -0.200995 6 H 0.202424 7 H 0.202374 8 C -0.249684 9 H 0.201979 10 H 0.202092 11 H 0.191842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767354 2 C -0.355782 3 C -0.355938 4 C 0.001110 5 C 0.001097 6 H 0.000000 7 H 0.000000 8 C -0.057842 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3644 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0011 Y= -0.5132 Z= 0.0000 Tot= 0.5132 Quadrupole moment (Debye-Ang): XX= -31.3142 YY= -30.9752 ZZ= -40.7903 XY= 0.0049 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0135 YYY= 1.5699 ZZZ= 0.0000 XYY= -0.0085 XXY= 0.7950 XXZ= 0.0000 XZZ= -0.0042 YZZ= 2.1801 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4843 YYYY= -232.5401 ZZZZ= -46.2316 XXXY= 0.0121 XXXZ= 0.0000 YYYX= 0.0305 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1212 XXZZ= -71.3900 YYZZ= -56.8521 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0079 N-N= 1.806598768261D+02 E-N=-8.651067474272D+02 KE= 2.168026153546D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000070801 0.000093931 0.000000000 2 6 -0.000048229 -0.000121276 0.000000000 3 6 -0.000032483 0.000608801 0.000000000 4 6 -0.000009043 -0.000002114 0.000000000 5 6 -0.000018706 -0.001248168 0.000000000 6 1 -0.000000756 0.000030446 0.000000000 7 1 -0.000011197 0.000002463 0.000000000 8 6 -0.000133485 0.000344345 0.000000000 9 1 0.000006447 0.000015093 0.000000000 10 1 0.000246357 0.000271881 0.000000000 11 1 -0.000069706 0.000004599 0.000000000 ------------------------------------------------------------------- MAX 0.001248168 RMS 0.000260427 Re-enter D2Numr: IAtom= 5 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6734955227 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427116085 A.U. after 11 cycles Convg = 0.3803D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101304464D+01 E2 = -0.4842572378D+00 EUMP2 = -0.21691137332320D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791156161D-01 E2= -0.6093938959D-01 alpha-beta T2 = 0.1570483982D+00 E2= -0.3623784586D+00 beta-beta T2 = 0.2791156161D-01 E2= -0.6093938959D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25965 -11.22670 -11.22574 -11.22569 Alpha occ. eigenvalues -- -7.62814 -1.11362 -1.00895 -0.92996 -0.80547 Alpha occ. eigenvalues -- -0.73305 -0.67850 -0.60665 -0.57594 -0.56916 Alpha occ. eigenvalues -- -0.50629 -0.48045 -0.47996 -0.33564 -0.29593 Alpha virt. eigenvalues -- 0.08898 0.13353 0.17451 0.26090 0.31775 Alpha virt. eigenvalues -- 0.33855 0.35334 0.35546 0.37029 0.41145 Alpha virt. eigenvalues -- 0.42452 0.49441 0.50836 0.61108 0.67171 Alpha virt. eigenvalues -- 0.67635 0.69236 0.86214 0.92716 0.99746 Alpha virt. eigenvalues -- 1.00578 1.00946 1.05369 1.06493 1.07051 Alpha virt. eigenvalues -- 1.10092 1.11353 1.18200 1.19828 1.28974 Alpha virt. eigenvalues -- 1.29687 1.30996 1.32118 1.38614 1.42978 Alpha virt. eigenvalues -- 1.49934 1.67497 1.70195 1.70986 1.76275 Alpha virt. eigenvalues -- 1.93361 2.13354 2.16910 2.57886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620640 0.446691 0.446600 -0.103070 -0.103326 -0.021590 2 C 0.446691 5.518623 -0.003583 0.357706 -0.016253 0.368065 3 C 0.446600 -0.003583 5.518556 -0.016170 0.357720 0.000988 4 C -0.103070 0.357706 -0.016170 5.359901 -0.084185 -0.025014 5 C -0.103326 -0.016253 0.357720 -0.084185 5.360231 -0.000016 6 H -0.021590 0.368065 0.000988 -0.025014 -0.000016 0.476784 7 H -0.021532 0.000989 0.368106 -0.000017 -0.025065 -0.000012 8 C -0.041043 -0.076961 -0.076902 0.371182 0.371327 0.002661 9 H 0.004274 -0.039754 -0.000034 0.374528 0.002962 -0.004230 10 H 0.004279 -0.000034 -0.039748 0.002965 0.374467 0.000001 11 H 0.000465 0.002818 0.002809 -0.036970 -0.036897 -0.000042 7 8 9 10 11 1 B -0.021532 -0.041043 0.004274 0.004279 0.000465 2 C 0.000989 -0.076961 -0.039754 -0.000034 0.002818 3 C 0.368106 -0.076902 -0.000034 -0.039748 0.002809 4 C -0.000017 0.371182 0.374528 0.002965 -0.036970 5 C -0.025065 0.371327 0.002962 0.374467 -0.036897 6 H -0.000012 0.002661 -0.004230 0.000001 -0.000042 7 H 0.476626 0.002662 0.000001 -0.004245 -0.000041 8 C 0.002662 5.395380 -0.038721 -0.038772 0.378879 9 H 0.000001 -0.038721 0.501402 -0.000067 -0.002288 10 H -0.004245 -0.038772 -0.000067 0.501592 -0.002295 11 H -0.000041 0.378879 -0.002288 -0.002295 0.501725 Total atomic charges: 1 1 B 0.767612 2 C -0.558307 3 C -0.558342 4 C -0.200856 5 C -0.200964 6 H 0.202402 7 H 0.202527 8 C -0.249692 9 H 0.201928 10 H 0.201856 11 H 0.191836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767612 2 C -0.355905 3 C -0.355815 4 C 0.001071 5 C 0.000892 6 H 0.000000 7 H 0.000000 8 C -0.057856 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3162 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0007 Y= -0.5151 Z= 0.0000 Tot= 0.5151 Quadrupole moment (Debye-Ang): XX= -31.3206 YY= -30.9730 ZZ= -40.7895 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0055 YYY= 1.6000 ZZZ= 0.0000 XYY= -0.0039 XXY= 0.7953 XXZ= 0.0000 XZZ= 0.0005 YZZ= 2.1875 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5405 YYYY= -232.4329 ZZZZ= -46.2295 XXXY= 0.0198 XXXZ= 0.0000 YYYX= 0.0482 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1172 XXZZ= -71.3910 YYZZ= -56.8398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0138 N-N= 1.806734955227D+02 E-N=-8.651343153210D+02 KE= 2.168033085597D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000197936 -0.000028855 0.000000000 2 6 0.000023892 -0.000247599 0.000000000 3 6 0.000121898 -0.000313161 0.000000000 4 6 0.000046002 0.000178733 0.000000000 5 6 0.000175533 0.000963417 0.000000000 6 1 0.000005911 0.000024700 0.000000000 7 1 -0.000028792 -0.000037890 0.000000000 8 6 0.000037187 -0.000270731 0.000000000 9 1 -0.000006923 0.000011755 0.000000000 10 1 -0.000226617 -0.000240524 0.000000000 11 1 0.000049844 -0.000039844 0.000000000 ------------------------------------------------------------------- MAX 0.000963417 RMS 0.000205892 Re-enter D2Numr: IAtom= 5 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666709441 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093331 A.U. after 11 cycles Convg = 0.8661D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318223D+01 E2 = -0.4842805521D+00 EUMP2 = -0.21691137388282D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791628181D-01 E2= -0.6094343878D-01 alpha-beta T2 = 0.1570692640D+00 E2= -0.3623936746D+00 beta-beta T2 = 0.2791628181D-01 E2= -0.6094343878D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (?A) (?A) (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16902 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518614 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518388 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359793 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021562 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501358 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501808 Total atomic charges: 1 1 B 0.767483 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= -0.0011 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= -0.0016 YZ= 0.0005 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0193 XYY= -0.0062 XXY= 0.7951 XXZ= -0.0086 XZZ= -0.0019 YZZ= 2.1838 YYZ= -0.0100 XYZ= -0.0011 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= -0.0281 YYYX= 0.0394 YYYZ= -0.0038 ZZZX= -0.0235 ZZZY= -0.0094 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= -0.0062 YYXZ= -0.0095 ZZXY= 0.0108 N-N= 1.806666709441D+02 E-N=-8.651204983326D+02 KE= 2.168029569390D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063414 0.000032564 0.000002868 2 6 -0.000012222 -0.000184349 -0.000011347 3 6 0.000044439 0.000149714 0.000081701 4 6 0.000018442 0.000088260 -0.000004255 5 6 0.000078769 -0.000143892 -0.000222449 6 1 0.000002572 0.000027567 0.000000196 7 1 -0.000020010 -0.000017682 -0.000002769 8 6 -0.000047627 0.000036608 0.000104478 9 1 -0.000000239 0.000013411 -0.000009469 10 1 0.000009178 0.000015474 0.000060510 11 1 -0.000009890 -0.000017673 0.000000537 ------------------------------------------------------------------- MAX 0.000222449 RMS 0.000072954 Re-enter D2Numr: IAtom= 5 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6705685679 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (?A) (?A) (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427111743 A.U. after 11 cycles Convg = 0.6157D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310874D+01 E2 = -0.4842617976D+00 EUMP2 = -0.21691137354042D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791493558D-01 E2= -0.6094192869D-01 alpha-beta T2 = 0.1570557705D+00 E2= -0.3623779403D+00 beta-beta T2 = 0.2791493558D-01 E2= -0.6094192869D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22575 -11.22564 Alpha occ. eigenvalues -- -7.62809 -1.11358 -1.00885 -0.92997 -0.80561 Alpha occ. eigenvalues -- -0.73309 -0.67855 -0.60670 -0.57607 -0.56914 Alpha occ. eigenvalues -- -0.50615 -0.48059 -0.47993 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26096 0.31789 Alpha virt. eigenvalues -- 0.33862 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42455 0.49438 0.50820 0.61112 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69244 0.86223 0.92702 0.99751 Alpha virt. eigenvalues -- 1.00559 1.00943 1.05373 1.06484 1.07068 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18201 1.19828 1.29000 Alpha virt. eigenvalues -- 1.29702 1.30994 1.32150 1.38617 1.43006 Alpha virt. eigenvalues -- 1.49922 1.67480 1.70190 1.70971 1.76265 Alpha virt. eigenvalues -- 1.93364 2.13379 2.16902 2.57892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620644 0.446516 0.446753 -0.103052 -0.103103 -0.021664 2 C 0.446516 5.518548 -0.003595 0.357854 -0.016227 0.368195 3 C 0.446753 -0.003595 5.518382 -0.016191 0.357770 0.000990 4 C -0.103052 0.357854 -0.016191 5.359630 -0.084149 -0.025007 5 C -0.103103 -0.016227 0.357770 -0.084149 5.359940 -0.000015 6 H -0.021664 0.368195 0.000990 -0.025007 -0.000015 0.476661 7 H -0.021562 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041055 -0.076957 -0.076901 0.371190 0.371245 0.002664 9 H 0.004276 -0.039761 -0.000034 0.374544 0.002960 -0.004228 10 H 0.004268 -0.000034 -0.039727 0.002961 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041055 0.004276 0.004268 0.000468 2 C 0.000989 -0.076957 -0.039761 -0.000034 0.002817 3 C 0.368065 -0.076901 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371190 0.374544 0.002961 -0.036953 5 C -0.025008 0.371245 0.002960 0.374543 -0.036980 6 H -0.000012 0.002664 -0.004228 0.000001 -0.000042 7 H 0.476711 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395481 -0.038726 -0.038750 0.378857 9 H 0.000001 -0.038726 0.501380 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501359 -0.002297 11 H -0.000041 0.378857 -0.002290 -0.002297 0.501808 Total atomic charges: 1 1 B 0.767511 2 C -0.558346 3 C -0.558326 4 C -0.200812 5 C -0.200976 6 H 0.202456 7 H 0.202445 8 C -0.249706 9 H 0.201944 10 H 0.201973 11 H 0.191838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767511 2 C -0.355891 3 C -0.355881 4 C 0.001131 5 C 0.000997 6 H 0.000000 7 H 0.000000 8 C -0.057868 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3226 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0001 Y= -0.5145 Z= 0.0000 Tot= 0.5145 Quadrupole moment (Debye-Ang): XX= -31.3188 YY= -30.9724 ZZ= -40.7889 XY= 0.0019 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0118 YYY= 1.5796 ZZZ= 0.0000 XYY= -0.0095 XXY= 0.7968 XXZ= 0.0000 XZZ= -0.0050 YZZ= 2.1824 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5094 YYYY= -232.4735 ZZZZ= -46.2292 XXXY= 0.0121 XXXZ= 0.0000 YYYX= 0.0515 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1139 XXZZ= -71.3816 YYZZ= -56.8437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0148 N-N= 1.806705685679D+02 E-N=-8.651291994233D+02 KE= 2.168041868886D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000044051 0.000054841 0.000000002 2 6 0.000568696 0.000048808 0.000000000 3 6 0.000049524 0.000146995 -0.000000012 4 6 0.000012566 0.000079420 0.000000010 5 6 0.000077927 -0.000147389 0.000000004 6 1 -0.000590968 -0.000213810 -0.000000006 7 1 -0.000019275 -0.000016698 0.000000001 8 6 -0.000051269 0.000036029 -0.000000003 9 1 -0.000002734 0.000014077 -0.000000003 10 1 0.000009492 0.000015624 0.000000007 11 1 -0.000009907 -0.000017898 -0.000000001 ------------------------------------------------------------------- MAX 0.000590968 RMS 0.000154681 Re-enter D2Numr: IAtom= 6 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6627970548 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427074454 A.U. after 11 cycles Convg = 0.1280D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325493D+01 E2 = -0.4842990779D+00 EUMP2 = -0.21691137353225D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791760798D-01 E2= -0.6094491840D-01 alpha-beta T2 = 0.1570826256D+00 E2= -0.3624092411D+00 beta-beta T2 = 0.2791760798D-01 E2= -0.6094491840D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22585 -11.22575 Alpha occ. eigenvalues -- -7.62812 -1.11359 -1.00882 -0.92993 -0.80552 Alpha occ. eigenvalues -- -0.73309 -0.67839 -0.60661 -0.57600 -0.56906 Alpha occ. eigenvalues -- -0.50613 -0.48058 -0.47993 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08899 0.13341 0.17458 0.26086 0.31773 Alpha virt. eigenvalues -- 0.33848 0.35332 0.35544 0.37028 0.41152 Alpha virt. eigenvalues -- 0.42443 0.49444 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67637 0.69238 0.86228 0.92725 0.99751 Alpha virt. eigenvalues -- 1.00555 1.00943 1.05372 1.06483 1.07059 Alpha virt. eigenvalues -- 1.10089 1.11354 1.18199 1.19821 1.28949 Alpha virt. eigenvalues -- 1.29691 1.30992 1.32108 1.38598 1.42968 Alpha virt. eigenvalues -- 1.49937 1.67494 1.70185 1.70978 1.76271 Alpha virt. eigenvalues -- 1.93361 2.13376 2.16903 2.57865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620548 0.446564 0.446759 -0.103124 -0.103109 -0.021516 2 C 0.446564 5.518678 -0.003585 0.357775 -0.016230 0.367914 3 C 0.446759 -0.003585 5.518391 -0.016197 0.357757 0.000986 4 C -0.103124 0.357775 -0.016197 5.359955 -0.084143 -0.025020 5 C -0.103109 -0.016230 0.357757 -0.084143 5.359959 -0.000015 6 H -0.021516 0.367914 0.000986 -0.025020 -0.000015 0.476906 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041023 -0.076984 -0.076903 0.371131 0.371250 0.002659 9 H 0.004271 -0.039739 -0.000034 0.374544 0.002960 -0.004232 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002815 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041023 0.004271 0.004268 0.000468 2 C 0.000989 -0.076984 -0.039739 -0.000034 0.002817 3 C 0.368065 -0.076903 -0.000034 -0.039727 0.002815 4 C -0.000016 0.371131 0.374544 0.002962 -0.036953 5 C -0.025008 0.371250 0.002960 0.374543 -0.036979 6 H -0.000012 0.002659 -0.004232 0.000001 -0.000042 7 H 0.476698 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395501 -0.038723 -0.038750 0.378853 9 H 0.000001 -0.038723 0.501343 -0.000067 -0.002289 10 H -0.004230 -0.038750 -0.000067 0.501356 -0.002297 11 H -0.000041 0.378853 -0.002289 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767456 2 C -0.558166 3 C -0.558327 4 C -0.200914 5 C -0.200984 6 H 0.202370 7 H 0.202456 8 C -0.249670 9 H 0.201964 10 H 0.201975 11 H 0.191841 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767456 2 C -0.355796 3 C -0.355871 4 C 0.001050 5 C 0.000991 6 H 0.000000 7 H 0.000000 8 C -0.057829 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3579 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0003 Y= -0.5139 Z= 0.0000 Tot= 0.5139 Quadrupole moment (Debye-Ang): XX= -31.3160 YY= -30.9758 ZZ= -40.7909 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0072 YYY= 1.5902 ZZZ= 0.0000 XYY= -0.0029 XXY= 0.7935 XXZ= 0.0000 XZZ= 0.0012 YZZ= 2.1851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5153 YYYY= -232.4993 ZZZZ= -46.2319 XXXY= 0.0198 XXXZ= 0.0000 YYYX= 0.0272 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1244 XXZZ= -71.3993 YYZZ= -56.8482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0068 N-N= 1.806627970548D+02 E-N=-8.651118482281D+02 KE= 2.168017326336D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000082862 0.000010361 0.000000000 2 6 -0.000590230 -0.000415781 0.000000000 3 6 0.000039432 0.000152327 0.000000000 4 6 0.000024303 0.000097041 0.000000000 5 6 0.000079419 -0.000140710 0.000000000 6 1 0.000593241 0.000267166 0.000000000 7 1 -0.000020724 -0.000018654 0.000000000 8 6 -0.000044230 0.000037346 0.000000000 9 1 0.000002264 0.000012760 0.000000000 10 1 0.000009262 0.000015573 0.000000000 11 1 -0.000009876 -0.000017429 0.000000000 ------------------------------------------------------------------- MAX 0.000593241 RMS 0.000175588 Re-enter D2Numr: IAtom= 6 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6688667296 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427101848 A.U. after 10 cycles Convg = 0.6001D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101314989D+01 E2 = -0.4842720985D+00 EUMP2 = -0.21691137394654D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791573072D-01 E2= -0.6094277481D-01 alpha-beta T2 = 0.1570632433D+00 E2= -0.3623865489D+00 beta-beta T2 = 0.2791573072D-01 E2= -0.6094277481D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 3.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25966 -11.22668 -11.22576 -11.22569 Alpha occ. eigenvalues -- -7.62812 -1.11359 -1.00885 -0.92996 -0.80557 Alpha occ. eigenvalues -- -0.73310 -0.67849 -0.60670 -0.57608 -0.56907 Alpha occ. eigenvalues -- -0.50613 -0.48062 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26093 0.31784 Alpha virt. eigenvalues -- 0.33857 0.35332 0.35548 0.37031 0.41151 Alpha virt. eigenvalues -- 0.42447 0.49443 0.50819 0.61110 0.67155 Alpha virt. eigenvalues -- 0.67637 0.69238 0.86231 0.92705 0.99754 Alpha virt. eigenvalues -- 1.00555 1.00943 1.05373 1.06485 1.07062 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18200 1.19820 1.28989 Alpha virt. eigenvalues -- 1.29698 1.30988 1.32139 1.38612 1.42997 Alpha virt. eigenvalues -- 1.49925 1.67494 1.70188 1.70986 1.76279 Alpha virt. eigenvalues -- 1.93355 2.13380 2.16902 2.57872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620506 0.446553 0.446741 -0.103064 -0.103104 -0.021563 2 C 0.446553 5.518571 -0.003565 0.357789 -0.016226 0.368130 3 C 0.446741 -0.003565 5.518416 -0.016205 0.357748 0.000989 4 C -0.103064 0.357789 -0.016205 5.359896 -0.084144 -0.025079 5 C -0.103104 -0.016226 0.357748 -0.084144 5.359949 -0.000016 6 H -0.021563 0.368130 0.000989 -0.025079 -0.000016 0.476705 7 H -0.021562 0.000989 0.368069 -0.000016 -0.025007 -0.000012 8 C -0.041045 -0.076975 -0.076895 0.371137 0.371255 0.002667 9 H 0.004272 -0.039753 -0.000034 0.374556 0.002960 -0.004235 10 H 0.004268 -0.000034 -0.039728 0.002962 0.374542 0.000001 11 H 0.000468 0.002817 0.002815 -0.036953 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041045 0.004272 0.004268 0.000468 2 C 0.000989 -0.076975 -0.039753 -0.000034 0.002817 3 C 0.368069 -0.076895 -0.000034 -0.039728 0.002815 4 C -0.000016 0.371137 0.374556 0.002962 -0.036953 5 C -0.025007 0.371255 0.002960 0.374542 -0.036980 6 H -0.000012 0.002667 -0.004235 0.000001 -0.000042 7 H 0.476696 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395504 -0.038725 -0.038750 0.378853 9 H 0.000001 -0.038725 0.501363 -0.000067 -0.002289 10 H -0.004230 -0.038750 -0.000067 0.501358 -0.002297 11 H -0.000041 0.378853 -0.002289 -0.002297 0.501819 Total atomic charges: 1 1 B 0.767529 2 C -0.558297 3 C -0.558352 4 C -0.200879 5 C -0.200979 6 H 0.202453 7 H 0.202454 8 C -0.249685 9 H 0.201951 10 H 0.201973 11 H 0.191831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767529 2 C -0.355844 3 C -0.355898 4 C 0.001072 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057854 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3308 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0004 Y= -0.5136 Z= 0.0000 Tot= 0.5136 Quadrupole moment (Debye-Ang): XX= -31.3157 YY= -30.9762 ZZ= -40.7894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0032 YYY= 1.5858 ZZZ= 0.0000 XYY= -0.0016 XXY= 0.7976 XXZ= 0.0000 XZZ= -0.0029 YZZ= 2.1824 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4881 YYYY= -232.4841 ZZZZ= -46.2297 XXXY= 0.0143 XXXZ= 0.0000 YYYX= 0.0348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1279 XXZZ= -71.3877 YYZZ= -56.8432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0137 N-N= 1.806688667296D+02 E-N=-8.651252649708D+02 KE= 2.168035637207D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000090243 0.000021923 0.000000000 2 6 0.000199298 0.000004560 0.000000000 3 6 0.000039373 0.000151377 0.000000000 4 6 0.000082180 0.000108452 0.000000000 5 6 0.000077160 -0.000141171 0.000000000 6 1 -0.000238190 -0.000182437 0.000000000 7 1 -0.000020972 -0.000018276 0.000000000 8 6 -0.000050083 0.000046631 0.000000000 9 1 -0.000000729 0.000009916 0.000000000 10 1 0.000009415 0.000015572 0.000000000 11 1 -0.000007207 -0.000016548 0.000000000 ------------------------------------------------------------------- MAX 0.000238190 RMS 0.000080427 Re-enter D2Numr: IAtom= 6 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6644939480 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427085058 A.U. after 9 cycles Convg = 0.8310D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101321380D+01 E2 = -0.4842887904D+00 EUMP2 = -0.21691137384800D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791681429D-01 E2= -0.6094407409D-01 alpha-beta T2 = 0.1570751526D+00 E2= -0.3624006422D+00 beta-beta T2 = 0.2791681429D-01 E2= -0.6094407409D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25968 -11.22670 -11.22579 -11.22574 Alpha occ. eigenvalues -- -7.62809 -1.11358 -1.00882 -0.92994 -0.80555 Alpha occ. eigenvalues -- -0.73307 -0.67845 -0.60661 -0.57599 -0.56912 Alpha occ. eigenvalues -- -0.50616 -0.48056 -0.47993 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08899 0.13341 0.17459 0.26089 0.31779 Alpha virt. eigenvalues -- 0.33852 0.35332 0.35541 0.37025 0.41151 Alpha virt. eigenvalues -- 0.42451 0.49439 0.50821 0.61113 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69244 0.86219 0.92722 0.99749 Alpha virt. eigenvalues -- 1.00559 1.00943 1.05372 1.06483 1.07065 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19829 1.28961 Alpha virt. eigenvalues -- 1.29695 1.30998 1.32118 1.38602 1.42977 Alpha virt. eigenvalues -- 1.49934 1.67481 1.70187 1.70962 1.76257 Alpha virt. eigenvalues -- 1.93371 2.13375 2.16904 2.57885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620687 0.446526 0.446771 -0.103112 -0.103108 -0.021618 2 C 0.446526 5.518656 -0.003615 0.357840 -0.016231 0.367980 3 C 0.446771 -0.003615 5.518357 -0.016184 0.357779 0.000987 4 C -0.103112 0.357840 -0.016184 5.359689 -0.084148 -0.024948 5 C -0.103108 -0.016231 0.357779 -0.084148 5.359949 -0.000015 6 H -0.021618 0.367980 0.000987 -0.024948 -0.000015 0.476861 7 H -0.021561 0.000989 0.368061 -0.000016 -0.025009 -0.000012 8 C -0.041033 -0.076966 -0.076909 0.371184 0.371240 0.002656 9 H 0.004274 -0.039746 -0.000034 0.374533 0.002960 -0.004224 10 H 0.004268 -0.000034 -0.039727 0.002961 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036952 -0.036979 -0.000041 7 8 9 10 11 1 B -0.021561 -0.041033 0.004274 0.004268 0.000468 2 C 0.000989 -0.076966 -0.039746 -0.000034 0.002817 3 C 0.368061 -0.076909 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371184 0.374533 0.002961 -0.036952 5 C -0.025009 0.371240 0.002960 0.374543 -0.036979 6 H -0.000012 0.002656 -0.004224 0.000001 -0.000041 7 H 0.476712 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395477 -0.038724 -0.038750 0.378858 9 H 0.000001 -0.038724 0.501360 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378858 -0.002290 -0.002297 0.501796 Total atomic charges: 1 1 B 0.767438 2 C -0.558216 3 C -0.558302 4 C -0.200848 5 C -0.200981 6 H 0.202373 7 H 0.202447 8 C -0.249691 9 H 0.201956 10 H 0.201975 11 H 0.191848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767438 2 C -0.355843 3 C -0.355855 4 C 0.001109 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057843 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3498 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0001 Y= -0.5147 Z= 0.0000 Tot= 0.5147 Quadrupole moment (Debye-Ang): XX= -31.3191 YY= -30.9719 ZZ= -40.7904 XY= 0.0034 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0158 YYY= 1.5840 ZZZ= 0.0000 XYY= -0.0108 XXY= 0.7927 XXZ= 0.0000 XZZ= -0.0008 YZZ= 2.1852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5367 YYYY= -232.4887 ZZZZ= -46.2314 XXXY= 0.0175 XXXZ= 0.0000 YYYX= 0.0439 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1105 XXZZ= -71.3932 YYZZ= -56.8487 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0079 N-N= 1.806644939480D+02 E-N=-8.651157714060D+02 KE= 2.168023526633D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000036739 0.000043237 0.000000000 2 6 -0.000223234 -0.000373536 0.000000000 3 6 0.000049558 0.000147971 0.000000000 4 6 -0.000045150 0.000068146 0.000000000 5 6 0.000080180 -0.000146897 0.000000000 6 1 0.000242784 0.000237665 0.000000000 7 1 -0.000019019 -0.000017086 0.000000000 8 6 -0.000045406 0.000026763 0.000000000 9 1 0.000000260 0.000016904 0.000000000 10 1 0.000009337 0.000015621 0.000000000 11 1 -0.000012572 -0.000018788 0.000000000 ------------------------------------------------------------------- MAX 0.000373536 RMS 0.000106118 Re-enter D2Numr: IAtom= 6 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666791392 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093614 A.U. after 10 cycles Convg = 0.8601D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318184D+01 E2 = -0.4842804469D+00 EUMP2 = -0.21691137406115D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627219D-01 E2= -0.6094342481D-01 alpha-beta T2 = 0.1570691975D+00 E2= -0.3623935973D+00 beta-beta T2 = 0.2791627219D-01 E2= -0.6094342481D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0009 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= -0.0025 YZ= -0.0017 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0017 XYY= -0.0062 XXY= 0.7952 XXZ= 0.0053 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0022 XYZ= 0.0036 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= -0.0103 YYYX= 0.0393 YYYZ= -0.0024 ZZZX= 0.0040 ZZZY= 0.0018 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= -0.0077 YYXZ= -0.0033 ZZXY= 0.0108 N-N= 1.806666791392D+02 E-N=-8.651205159580D+02 KE= 2.168029577792D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063471 0.000032583 -0.000005169 2 6 -0.000012484 -0.000184538 0.000049670 3 6 0.000044473 0.000149675 -0.000000494 4 6 0.000018475 0.000088275 -0.000002780 5 6 0.000078675 -0.000144044 0.000000200 6 1 0.000002832 0.000027693 -0.000035518 7 1 -0.000019995 -0.000017680 0.000000552 8 6 -0.000047756 0.000036693 -0.000013227 9 1 -0.000000234 0.000013413 0.000008443 10 1 0.000009375 0.000015596 -0.000000630 11 1 -0.000009890 -0.000017667 -0.000001048 ------------------------------------------------------------------- MAX 0.000184538 RMS 0.000057419 Re-enter D2Numr: IAtom= 6 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6627958912 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427074402 A.U. after 11 cycles Convg = 0.4576D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325499D+01 E2 = -0.4842990962D+00 EUMP2 = -0.21691137349816D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791760950D-01 E2= -0.6094492066D-01 alpha-beta T2 = 0.1570826353D+00 E2= -0.3624092549D+00 beta-beta T2 = 0.2791760950D-01 E2= -0.6094492066D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22585 -11.22575 Alpha occ. eigenvalues -- -7.62812 -1.11359 -1.00882 -0.92993 -0.80552 Alpha occ. eigenvalues -- -0.73309 -0.67839 -0.60661 -0.57600 -0.56906 Alpha occ. eigenvalues -- -0.50613 -0.48058 -0.47993 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08899 0.13341 0.17458 0.26086 0.31773 Alpha virt. eigenvalues -- 0.33848 0.35332 0.35544 0.37028 0.41152 Alpha virt. eigenvalues -- 0.42443 0.49444 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67637 0.69238 0.86228 0.92725 0.99751 Alpha virt. eigenvalues -- 1.00555 1.00943 1.05372 1.06483 1.07059 Alpha virt. eigenvalues -- 1.10089 1.11354 1.18199 1.19821 1.28949 Alpha virt. eigenvalues -- 1.29691 1.30992 1.32108 1.38598 1.42968 Alpha virt. eigenvalues -- 1.49937 1.67494 1.70185 1.70978 1.76271 Alpha virt. eigenvalues -- 1.93361 2.13376 2.16903 2.57864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620549 0.446543 0.446780 -0.103091 -0.103142 -0.021589 2 C 0.446543 5.518618 -0.003585 0.357808 -0.016232 0.368055 3 C 0.446780 -0.003585 5.518452 -0.016196 0.357723 0.000988 4 C -0.103091 0.357808 -0.016196 5.359802 -0.084143 -0.025013 5 C -0.103142 -0.016232 0.357723 -0.084143 5.360111 -0.000015 6 H -0.021589 0.368055 0.000988 -0.025013 -0.000015 0.476776 7 H -0.021488 0.000987 0.367924 -0.000016 -0.025014 -0.000012 8 C -0.041023 -0.076972 -0.076915 0.371163 0.371218 0.002662 9 H 0.004274 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004265 -0.000034 -0.039716 0.002961 0.374543 0.000001 11 H 0.000468 0.002817 0.002815 -0.036952 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021488 -0.041023 0.004274 0.004265 0.000468 2 C 0.000987 -0.076972 -0.039750 -0.000034 0.002817 3 C 0.367924 -0.076915 -0.000034 -0.039716 0.002815 4 C -0.000016 0.371163 0.374544 0.002961 -0.036952 5 C -0.025014 0.371218 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476827 0.002656 0.000001 -0.004232 -0.000041 8 C 0.002656 5.395501 -0.038724 -0.038748 0.378853 9 H 0.000001 -0.038724 0.501360 -0.000067 -0.002289 10 H -0.004232 -0.038748 -0.000067 0.501339 -0.002297 11 H -0.000041 0.378853 -0.002289 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767456 2 C -0.558257 3 C -0.558237 4 C -0.200867 5 C -0.201030 6 H 0.202419 7 H 0.202408 8 C -0.249670 9 H 0.201954 10 H 0.201984 11 H 0.191841 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767456 2 C -0.355838 3 C -0.355829 4 C 0.001087 5 C 0.000954 6 H 0.000000 7 H 0.000000 8 C -0.057829 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3579 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0001 Y= -0.5139 Z= 0.0000 Tot= 0.5139 Quadrupole moment (Debye-Ang): XX= -31.3160 YY= -30.9758 ZZ= -40.7909 XY= 0.0019 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0118 YYY= 1.5902 ZZZ= 0.0000 XYY= -0.0095 XXY= 0.7935 XXZ= 0.0000 XZZ= -0.0050 YZZ= 2.1851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5153 YYYY= -232.4994 ZZZZ= -46.2319 XXXY= 0.0121 XXXZ= 0.0000 YYYX= 0.0515 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1245 XXZZ= -71.3993 YYZZ= -56.8482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0148 N-N= 1.806627958912D+02 E-N=-8.651118457309D+02 KE= 2.168017320174D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000044166 0.000010395 -0.000000003 2 6 -0.000007181 -0.000181736 0.000000006 3 6 0.000623026 -0.000081522 0.000000001 4 6 0.000017726 0.000091583 0.000000000 5 6 0.000072863 -0.000135269 -0.000000008 6 1 0.000003299 0.000026595 0.000000000 7 1 -0.000611151 0.000221704 0.000000005 8 6 -0.000051266 0.000037345 0.000000002 9 1 -0.000000123 0.000013390 -0.000000004 10 1 0.000006875 0.000014946 0.000000002 11 1 -0.000009903 -0.000017430 0.000000001 ------------------------------------------------------------------- MAX 0.000623026 RMS 0.000164271 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6705697372 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427111794 A.U. after 11 cycles Convg = 0.1255D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310867D+01 E2 = -0.4842617767D+00 EUMP2 = -0.21691137357082D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791493357D-01 E2= -0.6094192595D-01 alpha-beta T2 = 0.1570557588D+00 E2= -0.3623779248D+00 beta-beta T2 = 0.2791493357D-01 E2= -0.6094192595D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 2.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22574 -11.22565 Alpha occ. eigenvalues -- -7.62809 -1.11358 -1.00885 -0.92997 -0.80561 Alpha occ. eigenvalues -- -0.73309 -0.67855 -0.60670 -0.57607 -0.56914 Alpha occ. eigenvalues -- -0.50615 -0.48059 -0.47993 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26096 0.31789 Alpha virt. eigenvalues -- 0.33862 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42455 0.49438 0.50820 0.61112 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69244 0.86223 0.92702 0.99751 Alpha virt. eigenvalues -- 1.00559 1.00943 1.05373 1.06484 1.07068 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18201 1.19828 1.29000 Alpha virt. eigenvalues -- 1.29702 1.30994 1.32150 1.38617 1.43006 Alpha virt. eigenvalues -- 1.49922 1.67480 1.70190 1.70971 1.76265 Alpha virt. eigenvalues -- 1.93364 2.13379 2.16902 2.57892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620644 0.446537 0.446732 -0.103085 -0.103070 -0.021591 2 C 0.446537 5.518609 -0.003595 0.357821 -0.016225 0.368055 3 C 0.446732 -0.003595 5.518321 -0.016193 0.357803 0.000988 4 C -0.103085 0.357821 -0.016193 5.359783 -0.084149 -0.025013 5 C -0.103070 -0.016225 0.357803 -0.084149 5.359787 -0.000015 6 H -0.021591 0.368055 0.000988 -0.025013 -0.000015 0.476789 7 H -0.021636 0.000991 0.368206 -0.000016 -0.025001 -0.000012 8 C -0.041055 -0.076970 -0.076888 0.371158 0.371277 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004271 -0.000034 -0.039738 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021636 -0.041055 0.004273 0.004271 0.000468 2 C 0.000991 -0.076970 -0.039750 -0.000034 0.002817 3 C 0.368206 -0.076888 -0.000034 -0.039738 0.002814 4 C -0.000016 0.371158 0.374544 0.002962 -0.036953 5 C -0.025001 0.371277 0.002960 0.374543 -0.036980 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476582 0.002661 0.000001 -0.004228 -0.000042 8 C 0.002661 5.395480 -0.038725 -0.038752 0.378857 9 H 0.000001 -0.038725 0.501363 -0.000067 -0.002290 10 H -0.004228 -0.038752 -0.000067 0.501376 -0.002297 11 H -0.000042 0.378857 -0.002290 -0.002297 0.501808 Total atomic charges: 1 1 B 0.767511 2 C -0.558256 3 C -0.558416 4 C -0.200859 5 C -0.200929 6 H 0.202408 7 H 0.202493 8 C -0.249706 9 H 0.201953 10 H 0.201964 11 H 0.191838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767511 2 C -0.355848 3 C -0.355924 4 C 0.001094 5 C 0.001035 6 H 0.000000 7 H 0.000000 8 C -0.057868 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3226 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0003 Y= -0.5145 Z= 0.0000 Tot= 0.5145 Quadrupole moment (Debye-Ang): XX= -31.3188 YY= -30.9724 ZZ= -40.7889 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0072 YYY= 1.5796 ZZZ= 0.0000 XYY= -0.0029 XXY= 0.7968 XXZ= 0.0000 XZZ= 0.0012 YZZ= 2.1824 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5095 YYYY= -232.4735 ZZZZ= -46.2292 XXXY= 0.0198 XXXZ= 0.0000 YYYX= 0.0272 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1139 XXZZ= -71.3816 YYZZ= -56.8437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0068 N-N= 1.806705697372D+02 E-N=-8.651292019786D+02 KE= 2.168041875331D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000082842 0.000054805 0.000000000 2 6 -0.000017248 -0.000187056 0.000000000 3 6 -0.000536955 0.000382667 0.000000000 4 6 0.000019208 0.000084918 0.000000000 5 6 0.000084537 -0.000152866 0.000000000 6 1 0.000001849 0.000028549 0.000000000 7 1 0.000574035 -0.000258845 0.000000000 8 6 -0.000044234 0.000036034 0.000000000 9 1 -0.000000351 0.000013442 0.000000000 10 1 0.000011876 0.000016252 0.000000000 11 1 -0.000009874 -0.000017900 0.000000000 ------------------------------------------------------------------- MAX 0.000574035 RMS 0.000166933 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6688643639 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427101733 A.U. after 9 cycles Convg = 0.4924D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101315005D+01 E2 = -0.4842721371D+00 EUMP2 = -0.21691137386979D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791573569D-01 E2= -0.6094278023D-01 alpha-beta T2 = 0.1570632692D+00 E2= -0.3623865766D+00 beta-beta T2 = 0.2791573569D-01 E2= -0.6094278023D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 2.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25971 -11.25966 -11.22668 -11.22575 -11.22570 Alpha occ. eigenvalues -- -7.62812 -1.11359 -1.00885 -0.92996 -0.80557 Alpha occ. eigenvalues -- -0.73310 -0.67849 -0.60670 -0.57608 -0.56907 Alpha occ. eigenvalues -- -0.50613 -0.48062 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26093 0.31784 Alpha virt. eigenvalues -- 0.33857 0.35332 0.35548 0.37031 0.41151 Alpha virt. eigenvalues -- 0.42447 0.49443 0.50819 0.61110 0.67155 Alpha virt. eigenvalues -- 0.67637 0.69238 0.86231 0.92705 0.99754 Alpha virt. eigenvalues -- 1.00555 1.00943 1.05373 1.06485 1.07062 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18200 1.19820 1.28989 Alpha virt. eigenvalues -- 1.29698 1.30988 1.32139 1.38612 1.42997 Alpha virt. eigenvalues -- 1.49925 1.67494 1.70188 1.70986 1.76279 Alpha virt. eigenvalues -- 1.93355 2.13380 2.16902 2.57872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620506 0.446525 0.446769 -0.103086 -0.103082 -0.021590 2 C 0.446525 5.518643 -0.003565 0.357799 -0.016239 0.368059 3 C 0.446769 -0.003565 5.518345 -0.016191 0.357738 0.000988 4 C -0.103086 0.357799 -0.016191 5.359792 -0.084144 -0.025012 5 C -0.103082 -0.016239 0.357738 -0.084144 5.360053 -0.000015 6 H -0.021590 0.368059 0.000988 -0.025012 -0.000015 0.476775 7 H -0.021534 0.000990 0.368140 -0.000016 -0.025073 -0.000012 8 C -0.041045 -0.076964 -0.076906 0.371168 0.371224 0.002662 9 H 0.004274 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004267 -0.000034 -0.039731 0.002962 0.374554 0.000001 11 H 0.000468 0.002817 0.002815 -0.036953 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021534 -0.041045 0.004274 0.004267 0.000468 2 C 0.000990 -0.076964 -0.039750 -0.000034 0.002817 3 C 0.368140 -0.076906 -0.000034 -0.039731 0.002815 4 C -0.000016 0.371168 0.374544 0.002962 -0.036953 5 C -0.025073 0.371224 0.002960 0.374554 -0.036980 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476627 0.002664 0.000001 -0.004236 -0.000042 8 C 0.002664 5.395504 -0.038724 -0.038750 0.378853 9 H 0.000001 -0.038724 0.501362 -0.000067 -0.002290 10 H -0.004236 -0.038750 -0.000067 0.501359 -0.002297 11 H -0.000042 0.378853 -0.002290 -0.002297 0.501819 Total atomic charges: 1 1 B 0.767529 2 C -0.558282 3 C -0.558367 4 C -0.200862 5 C -0.200996 6 H 0.202417 7 H 0.202490 8 C -0.249685 9 H 0.201953 10 H 0.201971 11 H 0.191831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767529 2 C -0.355865 3 C -0.355876 4 C 0.001091 5 C 0.000975 6 H 0.000000 7 H 0.000000 8 C -0.057854 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3308 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= -0.5136 Z= 0.0000 Tot= 0.5136 Quadrupole moment (Debye-Ang): XX= -31.3157 YY= -30.9763 ZZ= -40.7894 XY= 0.0034 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0158 YYY= 1.5858 ZZZ= 0.0000 XYY= -0.0108 XXY= 0.7976 XXZ= 0.0000 XZZ= -0.0008 YZZ= 2.1824 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4881 YYYY= -232.4841 ZZZZ= -46.2297 XXXY= 0.0175 XXXZ= 0.0000 YYYX= 0.0439 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1279 XXZZ= -71.3877 YYZZ= -56.8432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0079 N-N= 1.806688643639D+02 E-N=-8.651252586976D+02 KE= 2.168035626217D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000036650 0.000021942 0.000000000 2 6 -0.000007126 -0.000182704 0.000000000 3 6 -0.000166884 0.000338216 0.000000000 4 6 0.000019990 0.000091139 0.000000000 5 6 0.000014969 -0.000123817 0.000000000 6 1 0.000003549 0.000026973 0.000000000 7 1 0.000220553 -0.000227303 0.000000000 8 6 -0.000045410 0.000046622 0.000000000 9 1 -0.000000278 0.000013387 0.000000000 10 1 0.000009861 0.000012094 0.000000000 11 1 -0.000012572 -0.000016550 0.000000000 ------------------------------------------------------------------- MAX 0.000338216 RMS 0.000096593 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6644963081 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427085173 A.U. after 9 cycles Convg = 0.8319D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101321368D+01 E2 = -0.4842887610D+00 EUMP2 = -0.21691137393393D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791681091D-01 E2= -0.6094407038D-01 alpha-beta T2 = 0.1570751331D+00 E2= -0.3624006203D+00 beta-beta T2 = 0.2791681091D-01 E2= -0.6094407038D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25973 -11.25967 -11.22670 -11.22580 -11.22574 Alpha occ. eigenvalues -- -7.62809 -1.11358 -1.00882 -0.92994 -0.80555 Alpha occ. eigenvalues -- -0.73307 -0.67845 -0.60661 -0.57599 -0.56912 Alpha occ. eigenvalues -- -0.50616 -0.48056 -0.47993 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08899 0.13341 0.17459 0.26089 0.31779 Alpha virt. eigenvalues -- 0.33852 0.35332 0.35541 0.37025 0.41151 Alpha virt. eigenvalues -- 0.42451 0.49439 0.50821 0.61113 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69244 0.86219 0.92722 0.99749 Alpha virt. eigenvalues -- 1.00559 1.00943 1.05372 1.06483 1.07065 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19829 1.28961 Alpha virt. eigenvalues -- 1.29695 1.30997 1.32118 1.38602 1.42977 Alpha virt. eigenvalues -- 1.49934 1.67481 1.70187 1.70963 1.76256 Alpha virt. eigenvalues -- 1.93371 2.13375 2.16903 2.57885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620687 0.446555 0.446742 -0.103090 -0.103130 -0.021590 2 C 0.446555 5.518584 -0.003615 0.357830 -0.016218 0.368051 3 C 0.446742 -0.003615 5.518429 -0.016197 0.357789 0.000988 4 C -0.103090 0.357830 -0.016197 5.359792 -0.084148 -0.025014 5 C -0.103130 -0.016218 0.357789 -0.084148 5.359845 -0.000016 6 H -0.021590 0.368051 0.000988 -0.025014 -0.000016 0.476791 7 H -0.021589 0.000988 0.367990 -0.000016 -0.024942 -0.000012 8 C -0.041033 -0.076978 -0.076897 0.371153 0.371271 0.002662 9 H 0.004273 -0.039749 -0.000034 0.374545 0.002960 -0.004230 10 H 0.004269 -0.000034 -0.039724 0.002962 0.374531 0.000001 11 H 0.000468 0.002817 0.002814 -0.036952 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021589 -0.041033 0.004273 0.004269 0.000468 2 C 0.000988 -0.076978 -0.039749 -0.000034 0.002817 3 C 0.367990 -0.076897 -0.000034 -0.039724 0.002814 4 C -0.000016 0.371153 0.374545 0.002962 -0.036952 5 C -0.024942 0.371271 0.002960 0.374531 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476782 0.002653 0.000001 -0.004225 -0.000041 8 C 0.002653 5.395477 -0.038725 -0.038750 0.378858 9 H 0.000001 -0.038725 0.501361 -0.000067 -0.002289 10 H -0.004225 -0.038750 -0.000067 0.501356 -0.002297 11 H -0.000041 0.378858 -0.002289 -0.002297 0.501796 Total atomic charges: 1 1 B 0.767439 2 C -0.558232 3 C -0.558287 4 C -0.200864 5 C -0.200964 6 H 0.202410 7 H 0.202411 8 C -0.249691 9 H 0.201954 10 H 0.201977 11 H 0.191848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767439 2 C -0.355822 3 C -0.355876 4 C 0.001090 5 C 0.001012 6 H 0.000000 7 H 0.000000 8 C -0.057843 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3498 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0004 Y= -0.5147 Z= 0.0000 Tot= 0.5147 Quadrupole moment (Debye-Ang): XX= -31.3191 YY= -30.9719 ZZ= -40.7904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0032 YYY= 1.5840 ZZZ= 0.0000 XYY= -0.0016 XXY= 0.7927 XXZ= 0.0000 XZZ= -0.0029 YZZ= 2.1852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5367 YYYY= -232.4887 ZZZZ= -46.2314 XXXY= 0.0143 XXXZ= 0.0000 YYYX= 0.0348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1105 XXZZ= -71.3932 YYZZ= -56.8487 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0137 N-N= 1.806644963081D+02 E-N=-8.651157773831D+02 KE= 2.168023536769D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000090276 0.000043206 0.000000000 2 6 -0.000017283 -0.000186087 0.000000000 3 6 0.000255334 -0.000039054 0.000000000 4 6 0.000016956 0.000085407 0.000000000 5 6 0.000142291 -0.000164172 0.000000000 6 1 0.000001595 0.000028163 0.000000000 7 1 -0.000259995 0.000192033 0.000000000 8 6 -0.000050098 0.000026766 0.000000000 9 1 -0.000000197 0.000013440 0.000000000 10 1 0.000008883 0.000019086 0.000000000 11 1 -0.000007210 -0.000018790 0.000000000 ------------------------------------------------------------------- MAX 0.000259995 RMS 0.000091448 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666791392 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093614 A.U. after 10 cycles Convg = 0.8568D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318184D+01 E2 = -0.4842804469D+00 EUMP2 = -0.21691137406120D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627219D-01 E2= -0.6094342481D-01 alpha-beta T2 = 0.1570691975D+00 E2= -0.3623935973D+00 beta-beta T2 = 0.2791627219D-01 E2= -0.6094342481D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0009 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0025 YZ= -0.0017 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0017 XYY= -0.0062 XXY= 0.7952 XXZ= 0.0053 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0022 XYZ= -0.0036 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0103 YYYX= 0.0394 YYYZ= -0.0024 ZZZX= -0.0040 ZZZY= 0.0018 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= -0.0077 YYXZ= 0.0033 ZZXY= 0.0108 N-N= 1.806666791392D+02 E-N=-8.651205159573D+02 KE= 2.168029577788D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063492 0.000032583 -0.000005150 2 6 -0.000012207 -0.000184385 -0.000000511 3 6 0.000044751 0.000149522 0.000049616 4 6 0.000018462 0.000088254 0.000000197 5 6 0.000078663 -0.000144022 -0.000002777 6 1 0.000002572 0.000027569 0.000000552 7 1 -0.000020255 -0.000017556 -0.000035477 8 6 -0.000047743 0.000036693 -0.000013207 9 1 -0.000000236 0.000013415 -0.000000622 10 1 0.000009374 0.000015594 0.000008425 11 1 -0.000009890 -0.000017667 -0.000001046 ------------------------------------------------------------------- MAX 0.000184385 RMS 0.000057391 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666898270 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427092572 A.U. after 10 cycles Convg = 0.8777D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318126D+01 E2 = -0.4842803322D+00 EUMP2 = -0.21691137290455D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791622847D-01 E2= -0.6094337888D-01 alpha-beta T2 = 0.1570691567D+00 E2= -0.3623935745D+00 beta-beta T2 = 0.2791622847D-01 E2= -0.6094337888D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25979 -11.25960 -11.22669 -11.22580 -11.22569 Alpha occ. eigenvalues -- -7.62811 -1.11359 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48058 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99749 Alpha virt. eigenvalues -- 1.00560 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446339 0.446957 -0.103084 -0.103110 -0.021586 2 C 0.446339 5.518761 -0.003590 0.357856 -0.016207 0.368042 3 C 0.446957 -0.003590 5.518239 -0.016215 0.357722 0.000987 4 C -0.103084 0.357856 -0.016215 5.359632 -0.084146 -0.025009 5 C -0.103110 -0.016207 0.357722 -0.084146 5.360112 -0.000016 6 H -0.021586 0.368042 0.000987 -0.025009 -0.000016 0.476770 7 H -0.021566 0.000990 0.368078 -0.000016 -0.025011 -0.000012 8 C -0.041039 -0.076901 -0.076971 0.371304 0.371103 0.002658 9 H 0.004272 -0.039775 -0.000033 0.374524 0.002954 -0.004227 10 H 0.004269 -0.000035 -0.039702 0.002968 0.374563 0.000001 11 H 0.000468 0.002817 0.002815 -0.036970 -0.036962 -0.000042 7 8 9 10 11 1 B -0.021566 -0.041039 0.004272 0.004269 0.000468 2 C 0.000990 -0.076901 -0.039775 -0.000035 0.002817 3 C 0.368078 -0.076971 -0.000033 -0.039702 0.002815 4 C -0.000016 0.371304 0.374524 0.002968 -0.036970 5 C -0.025011 0.371103 0.002954 0.374563 -0.036962 6 H -0.000012 0.002658 -0.004227 0.000001 -0.000042 7 H 0.476717 0.002662 0.000001 -0.004232 -0.000041 8 C 0.002662 5.395491 -0.038639 -0.038835 0.378855 9 H 0.000001 -0.038639 0.501333 -0.000067 -0.002276 10 H -0.004232 -0.038835 -0.000067 0.501387 -0.002310 11 H -0.000041 0.378855 -0.002276 -0.002310 0.501808 Total atomic charges: 1 1 B 0.767483 2 C -0.558296 3 C -0.558288 4 C -0.200843 5 C -0.201001 6 H 0.202433 7 H 0.202431 8 C -0.249687 9 H 0.201935 10 H 0.201992 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355863 3 C -0.355857 4 C 0.001092 5 C 0.000992 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0023 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0022 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0116 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0178 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0077 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2305 XXXY= -0.0042 XXXZ= 0.0000 YYYX= 0.0183 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0066 N-N= 1.806666898270D+02 E-N=-8.651205417236D+02 KE= 2.168029642203D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000035576 0.000032579 -0.000000019 2 6 -0.000047980 -0.000082055 0.000000017 3 6 0.000008682 0.000047334 0.000000019 4 6 0.000497768 0.000172364 -0.000000022 5 6 0.000561437 -0.000230212 -0.000000017 6 1 -0.000000945 0.000025235 0.000000013 7 1 -0.000023514 -0.000015333 0.000000011 8 6 -0.001212521 0.000038958 0.000000005 9 1 0.000035199 0.000046779 -0.000000002 10 1 0.000044980 -0.000017839 -0.000000006 11 1 0.000101320 -0.000017810 0.000000003 ------------------------------------------------------------------- MAX 0.001212521 RMS 0.000255181 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666871551 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427092578 A.U. after 10 cycles Convg = 0.7302D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318220D+01 E2 = -0.4842805065D+00 EUMP2 = -0.21691137308446D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791628444D-01 E2= -0.6094343750D-01 alpha-beta T2 = 0.1570692532D+00 E2= -0.3623936315D+00 beta-beta T2 = 0.2791628444D-01 E2= -0.6094343750D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25982 -11.25957 -11.22669 -11.22581 -11.22568 Alpha occ. eigenvalues -- -7.62811 -1.11359 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60666 -0.57603 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61112 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99749 Alpha virt. eigenvalues -- 1.00559 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446741 0.446555 -0.103092 -0.103102 -0.021595 2 C 0.446741 5.518465 -0.003590 0.357774 -0.016250 0.368068 3 C 0.446555 -0.003590 5.518535 -0.016173 0.357804 0.000988 4 C -0.103092 0.357774 -0.016173 5.359955 -0.084146 -0.025017 5 C -0.103102 -0.016250 0.357804 -0.084146 5.359789 -0.000015 6 H -0.021595 0.368068 0.000988 -0.025017 -0.000015 0.476796 7 H -0.021557 0.000989 0.368052 -0.000016 -0.025004 -0.000012 8 C -0.041039 -0.077040 -0.076832 0.371015 0.371392 0.002665 9 H 0.004275 -0.039724 -0.000035 0.374564 0.002966 -0.004232 10 H 0.004267 -0.000033 -0.039753 0.002955 0.374522 0.000001 11 H 0.000468 0.002818 0.002814 -0.036935 -0.036997 -0.000042 7 8 9 10 11 1 B -0.021557 -0.041039 0.004275 0.004267 0.000468 2 C 0.000989 -0.077040 -0.039724 -0.000033 0.002818 3 C 0.368052 -0.076832 -0.000035 -0.039753 0.002814 4 C -0.000016 0.371015 0.374564 0.002955 -0.036935 5 C -0.025004 0.371392 0.002966 0.374522 -0.036997 6 H -0.000012 0.002665 -0.004232 0.000001 -0.000042 7 H 0.476691 0.002655 0.000001 -0.004228 -0.000042 8 C 0.002655 5.395491 -0.038810 -0.038665 0.378855 9 H 0.000001 -0.038810 0.501391 -0.000067 -0.002303 10 H -0.004228 -0.038665 -0.000067 0.501328 -0.002284 11 H -0.000042 0.378855 -0.002303 -0.002284 0.501808 Total atomic charges: 1 1 B 0.767484 2 C -0.558217 3 C -0.558366 4 C -0.200884 5 C -0.200960 6 H 0.202393 7 H 0.202470 8 C -0.249688 9 H 0.201972 10 H 0.201955 11 H 0.191840 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355824 3 C -0.355895 4 C 0.001088 5 C 0.000995 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0019 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0306 YYY= 1.5849 ZZZ= 0.0000 XYY= 0.0054 XXY= 0.7951 XXZ= 0.0000 XZZ= 0.0040 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0360 XXXZ= 0.0000 YYYX= 0.0605 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0151 N-N= 1.806666871551D+02 E-N=-8.651205339918D+02 KE= 2.168029617026D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000162535 0.000032640 0.000000000 2 6 0.000023556 -0.000286800 0.000000000 3 6 0.000080289 0.000251893 0.000000000 4 6 -0.000463688 0.000002478 0.000000000 5 6 -0.000401253 -0.000059549 0.000000000 6 1 0.000006093 0.000029910 0.000000000 7 1 -0.000016490 -0.000020012 0.000000000 8 6 0.001117014 0.000038412 0.000000000 9 1 -0.000035812 -0.000019993 0.000000000 10 1 -0.000026078 0.000048994 0.000000000 11 1 -0.000121097 -0.000017973 0.000000000 ------------------------------------------------------------------- MAX 0.001117014 RMS 0.000235507 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6524064659 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.002D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427081330 A.U. after 11 cycles Convg = 0.3180D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325737D+01 E2 = -0.4842915280D+00 EUMP2 = -0.21691137285806D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791869810D-01 E2= -0.6094439863D-01 alpha-beta T2 = 0.1570809820D+00 E2= -0.3624027307D+00 beta-beta T2 = 0.2791869810D-01 E2= -0.6094439863D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25977 -11.25971 -11.22669 -11.22577 -11.22574 Alpha occ. eigenvalues -- -7.62813 -1.11345 -1.00878 -0.92999 -0.80549 Alpha occ. eigenvalues -- -0.73307 -0.67864 -0.60656 -0.57603 -0.56905 Alpha occ. eigenvalues -- -0.50642 -0.48047 -0.47984 -0.33551 -0.29596 Alpha virt. eigenvalues -- 0.08899 0.13344 0.17451 0.26100 0.31782 Alpha virt. eigenvalues -- 0.33863 0.35321 0.35541 0.37032 0.41152 Alpha virt. eigenvalues -- 0.42451 0.49416 0.50821 0.61089 0.67158 Alpha virt. eigenvalues -- 0.67637 0.69237 0.86209 0.92708 0.99742 Alpha virt. eigenvalues -- 1.00568 1.00949 1.05373 1.06468 1.07061 Alpha virt. eigenvalues -- 1.10090 1.11350 1.18198 1.19826 1.28987 Alpha virt. eigenvalues -- 1.29707 1.30987 1.32121 1.38658 1.42977 Alpha virt. eigenvalues -- 1.49924 1.67462 1.70208 1.70966 1.76249 Alpha virt. eigenvalues -- 1.93369 2.13329 2.16904 2.57895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620571 0.446475 0.446691 -0.103074 -0.103092 -0.021594 2 C 0.446475 5.518496 -0.003622 0.357892 -0.016211 0.368076 3 C 0.446691 -0.003622 5.518270 -0.016177 0.357841 0.000988 4 C -0.103074 0.357892 -0.016177 5.359605 -0.084139 -0.025016 5 C -0.103092 -0.016211 0.357841 -0.084139 5.359763 -0.000016 6 H -0.021594 0.368076 0.000988 -0.025016 -0.000016 0.476755 7 H -0.021565 0.000989 0.368086 -0.000016 -0.025010 -0.000012 8 C -0.040946 -0.076819 -0.076750 0.371225 0.371313 0.002656 9 H 0.004276 -0.039773 -0.000033 0.374495 0.002964 -0.004233 10 H 0.004271 -0.000033 -0.039751 0.002965 0.374493 0.000001 11 H 0.000464 0.002811 0.002808 -0.036926 -0.036953 -0.000041 7 8 9 10 11 1 B -0.021565 -0.040946 0.004276 0.004271 0.000464 2 C 0.000989 -0.076819 -0.039773 -0.000033 0.002811 3 C 0.368086 -0.076750 -0.000033 -0.039751 0.002808 4 C -0.000016 0.371225 0.374495 0.002965 -0.036926 5 C -0.025010 0.371313 0.002964 0.374493 -0.036953 6 H -0.000012 0.002656 -0.004233 0.000001 -0.000041 7 H 0.476676 0.002653 0.000001 -0.004233 -0.000041 8 C 0.002653 5.394989 -0.038754 -0.038779 0.378999 9 H 0.000001 -0.038754 0.501533 -0.000067 -0.002279 10 H -0.004233 -0.038779 -0.000067 0.501529 -0.002287 11 H -0.000041 0.378999 -0.002279 -0.002287 0.501433 Total atomic charges: 1 1 B 0.767521 2 C -0.558280 3 C -0.558350 4 C -0.200836 5 C -0.200953 6 H 0.202436 7 H 0.202473 8 C -0.249786 9 H 0.201870 10 H 0.201891 11 H 0.192014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767521 2 C -0.355844 3 C -0.355877 4 C 0.001035 5 C 0.000938 6 H 0.000000 7 H 0.000000 8 C -0.057772 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3934 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3204 YY= -30.9688 ZZ= -40.7906 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5812 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7828 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1781 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5425 YYYY= -232.5110 ZZZZ= -46.2320 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1315 XXZZ= -71.3926 YYZZ= -56.8554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806524064659D+02 E-N=-8.650912168546D+02 KE= 2.168019650754D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063470 0.000068616 0.000000000 2 6 0.000043851 -0.000131829 0.000000000 3 6 -0.000011501 0.000202132 0.000000000 4 6 0.000189976 0.000395470 0.000000000 5 6 -0.000093307 0.000163426 0.000000000 6 1 0.000001914 0.000037495 0.000000000 7 1 -0.000019342 -0.000007757 0.000000000 8 6 -0.000047476 -0.001348603 0.000000000 9 1 -0.000035710 -0.000006903 0.000000000 10 1 0.000044848 -0.000004710 0.000000000 11 1 -0.000009783 0.000632665 0.000000000 ------------------------------------------------------------------- MAX 0.001348603 RMS 0.000276530 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6809596769 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.991D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427103271 A.U. after 11 cycles Convg = 0.1434D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310679D+01 E2 = -0.4842694479D+00 EUMP2 = -0.21691137271863D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791385680D-01 E2= -0.6094246011D-01 alpha-beta T2 = 0.1570574974D+00 E2= -0.3623845276D+00 beta-beta T2 = 0.2791385680D-01 E2= -0.6094246011D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25967 -11.25962 -11.22669 -11.22576 -11.22572 Alpha occ. eigenvalues -- -7.62808 -1.11372 -1.00889 -0.92991 -0.80564 Alpha occ. eigenvalues -- -0.73311 -0.67830 -0.60675 -0.57604 -0.56915 Alpha occ. eigenvalues -- -0.50587 -0.48071 -0.48002 -0.33554 -0.29601 Alpha virt. eigenvalues -- 0.08901 0.13338 0.17467 0.26082 0.31780 Alpha virt. eigenvalues -- 0.33846 0.35343 0.35549 0.37024 0.41151 Alpha virt. eigenvalues -- 0.42448 0.49466 0.50819 0.61134 0.67152 Alpha virt. eigenvalues -- 0.67638 0.69245 0.86241 0.92719 0.99760 Alpha virt. eigenvalues -- 1.00547 1.00936 1.05372 1.06499 1.07067 Alpha virt. eigenvalues -- 1.10090 1.11360 1.18202 1.19823 1.28963 Alpha virt. eigenvalues -- 1.29686 1.30999 1.32137 1.38556 1.42996 Alpha virt. eigenvalues -- 1.49935 1.67513 1.70166 1.70983 1.76287 Alpha virt. eigenvalues -- 1.93356 2.13425 2.16901 2.57862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620621 0.446605 0.446821 -0.103102 -0.103120 -0.021587 2 C 0.446605 5.518732 -0.003558 0.357737 -0.016246 0.368034 3 C 0.446821 -0.003558 5.518505 -0.016212 0.357686 0.000988 4 C -0.103102 0.357737 -0.016212 5.359979 -0.084153 -0.025011 5 C -0.103120 -0.016246 0.357686 -0.084153 5.360136 -0.000015 6 H -0.021587 0.368034 0.000988 -0.025011 -0.000015 0.476811 7 H -0.021558 0.000989 0.368044 -0.000016 -0.025005 -0.000012 8 C -0.041133 -0.077122 -0.077053 0.371095 0.371182 0.002668 9 H 0.004270 -0.039726 -0.000034 0.374594 0.002956 -0.004226 10 H 0.004265 -0.000034 -0.039704 0.002958 0.374592 0.000001 11 H 0.000472 0.002824 0.002821 -0.036980 -0.037006 -0.000042 7 8 9 10 11 1 B -0.021558 -0.041133 0.004270 0.004265 0.000472 2 C 0.000989 -0.077122 -0.039726 -0.000034 0.002824 3 C 0.368044 -0.077053 -0.000034 -0.039704 0.002821 4 C -0.000016 0.371095 0.374594 0.002958 -0.036980 5 C -0.025005 0.371182 0.002956 0.374592 -0.037006 6 H -0.000012 0.002668 -0.004226 0.000001 -0.000042 7 H 0.476732 0.002664 0.000001 -0.004227 -0.000042 8 C 0.002664 5.395991 -0.038695 -0.038720 0.378712 9 H 0.000001 -0.038695 0.501190 -0.000067 -0.002300 10 H -0.004227 -0.038720 -0.000067 0.501186 -0.002307 11 H -0.000042 0.378712 -0.002300 -0.002307 0.502184 Total atomic charges: 1 1 B 0.767446 2 C -0.558234 3 C -0.558304 4 C -0.200890 5 C -0.201007 6 H 0.202391 7 H 0.202428 8 C -0.249588 9 H 0.202037 10 H 0.202057 11 H 0.191663 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767446 2 C -0.355843 3 C -0.355876 4 C 0.001147 5 C 0.001051 6 H 0.000000 7 H 0.000000 8 C -0.057925 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2872 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3144 YY= -30.9794 ZZ= -40.7892 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5886 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.8075 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1895 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4823 YYYY= -232.4620 ZZZZ= -46.2291 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1069 XXZZ= -71.3883 YYZZ= -56.8365 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806809596769D+02 E-N=-8.651498296096D+02 KE= 2.168039569531D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063481 -0.000003545 0.000000000 2 6 -0.000068368 -0.000237070 0.000000000 3 6 0.000100541 0.000097080 0.000000000 4 6 -0.000153779 -0.000219105 0.000000000 5 6 0.000251384 -0.000451652 0.000000000 6 1 0.000003234 0.000017632 0.000000000 7 1 -0.000020654 -0.000027613 0.000000000 8 6 -0.000048023 0.001418269 0.000000000 9 1 0.000035246 0.000033735 0.000000000 10 1 -0.000026105 0.000035907 0.000000000 11 1 -0.000009996 -0.000663639 0.000000000 ------------------------------------------------------------------- MAX 0.001418269 RMS 0.000295597 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666707269 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093349 A.U. after 11 cycles Convg = 0.2029D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318212D+01 E2 = -0.4842805352D+00 EUMP2 = -0.21691137388448D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627820D-01 E2= -0.6094343575D-01 alpha-beta T2 = 0.1570692484D+00 E2= -0.3623936637D+00 beta-beta T2 = 0.2791627820D-01 E2= -0.6094343575D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49929 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518614 -0.003590 0.357814 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357814 -0.016194 5.359793 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359950 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395490 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501358 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501808 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249687 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001090 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= -0.0007 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0000 YZ= -0.0024 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0181 XYY= -0.0062 XXY= 0.7951 XXZ= -0.0056 XZZ= -0.0019 YZZ= 2.1838 YYZ= -0.0085 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= -0.0323 ZZZX= 0.0000 ZZZY= -0.0253 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= -0.0077 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806666707269D+02 E-N=-8.651204978527D+02 KE= 2.168029568705D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063481 0.000032594 -0.000002134 2 6 -0.000012223 -0.000184371 -0.000002126 3 6 0.000044489 0.000149689 -0.000002110 4 6 0.000018564 0.000088281 0.000104520 5 6 0.000078573 -0.000144016 0.000104477 6 1 0.000002579 0.000027565 -0.000013226 7 1 -0.000020002 -0.000017684 -0.000013205 8 6 -0.000047749 0.000036843 -0.000223034 9 1 -0.000000232 0.000013412 -0.000003106 10 1 0.000009372 0.000015593 -0.000003121 11 1 -0.000009890 -0.000017906 0.000053066 ------------------------------------------------------------------- MAX 0.000223034 RMS 0.000073752 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6705689037 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427112112 A.U. after 11 cycles Convg = 0.3660D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310941D+01 E2 = -0.4842614933D+00 EUMP2 = -0.21691137360574D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791483118D-01 E2= -0.6094171872D-01 alpha-beta T2 = 0.1570561274D+00 E2= -0.3623780559D+00 beta-beta T2 = 0.2791483118D-01 E2= -0.6094171872D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25970 -11.25958 -11.22667 -11.22576 -11.22573 Alpha occ. eigenvalues -- -7.62810 -1.11359 -1.00885 -0.92995 -0.80562 Alpha occ. eigenvalues -- -0.73316 -0.67847 -0.60668 -0.57607 -0.56909 Alpha occ. eigenvalues -- -0.50617 -0.48062 -0.47992 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08901 0.13341 0.17459 0.26096 0.31788 Alpha virt. eigenvalues -- 0.33856 0.35332 0.35547 0.37035 0.41153 Alpha virt. eigenvalues -- 0.42450 0.49442 0.50820 0.61111 0.67153 Alpha virt. eigenvalues -- 0.67638 0.69240 0.86227 0.92711 0.99749 Alpha virt. eigenvalues -- 1.00562 1.00944 1.05373 1.06482 1.07066 Alpha virt. eigenvalues -- 1.10091 1.11356 1.18201 1.19825 1.28978 Alpha virt. eigenvalues -- 1.29721 1.31008 1.32140 1.38609 1.43000 Alpha virt. eigenvalues -- 1.49932 1.67491 1.70194 1.70962 1.76266 Alpha virt. eigenvalues -- 1.93366 2.13378 2.16907 2.57883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620571 0.446566 0.446753 -0.103082 -0.103107 -0.021588 2 C 0.446566 5.518473 -0.003587 0.357854 -0.016232 0.368051 3 C 0.446753 -0.003587 5.518383 -0.016197 0.357772 0.000988 4 C -0.103082 0.357854 -0.016197 5.359768 -0.084145 -0.025020 5 C -0.103107 -0.016232 0.357772 -0.084145 5.359948 -0.000016 6 H -0.021588 0.368051 0.000988 -0.025020 -0.000016 0.476798 7 H -0.021562 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041042 -0.076934 -0.076901 0.371183 0.371240 0.002663 9 H 0.004272 -0.039731 -0.000034 0.374642 0.002966 -0.004228 10 H 0.004268 -0.000034 -0.039729 0.002962 0.374541 0.000001 11 H 0.000468 0.002817 0.002814 -0.036964 -0.036981 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041042 0.004272 0.004268 0.000468 2 C 0.000989 -0.076934 -0.039731 -0.000034 0.002817 3 C 0.368065 -0.076901 -0.000034 -0.039729 0.002814 4 C -0.000016 0.371183 0.374642 0.002962 -0.036964 5 C -0.025008 0.371240 0.002966 0.374541 -0.036981 6 H -0.000012 0.002663 -0.004228 0.000001 -0.000042 7 H 0.476708 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395478 -0.038800 -0.038749 0.378868 9 H 0.000001 -0.038800 0.501202 -0.000067 -0.002291 10 H -0.004230 -0.038749 -0.000067 0.501372 -0.002296 11 H -0.000041 0.378868 -0.002291 -0.002296 0.501828 Total atomic charges: 1 1 B 0.767483 2 C -0.558232 3 C -0.558328 4 C -0.200984 5 C -0.200979 6 H 0.202404 7 H 0.202448 8 C -0.249663 9 H 0.202068 10 H 0.201963 11 H 0.191821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355828 3 C -0.355879 4 C 0.001084 5 C 0.000984 6 H 0.000000 7 H 0.000000 8 C -0.057843 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3236 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0004 Y= -0.5140 Z= 0.0000 Tot= 0.5140 Quadrupole moment (Debye-Ang): XX= -31.3181 YY= -30.9726 ZZ= -40.7889 XY= 0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0084 YYY= 1.5875 ZZZ= 0.0000 XYY= -0.0096 XXY= 0.7949 XXZ= 0.0000 XZZ= -0.0047 YZZ= 2.1849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5016 YYYY= -232.4787 ZZZZ= -46.2294 XXXY= 0.0146 XXXZ= 0.0000 YYYX= 0.0298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1135 XXZZ= -71.3828 YYZZ= -56.8443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0076 N-N= 1.806705689037D+02 E-N=-8.651292128849D+02 KE= 2.168040877312D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000065172 0.000036235 -0.000000006 2 6 -0.000021700 -0.000171779 0.000000002 3 6 0.000044189 0.000150104 0.000000002 4 6 0.000505302 -0.000149148 -0.000000006 5 6 0.000085273 -0.000137359 -0.000000006 6 1 0.000000079 0.000027077 0.000000004 7 1 -0.000019884 -0.000017716 0.000000004 8 6 -0.000012196 0.000001196 0.000000001 9 1 -0.000516723 0.000263952 0.000000001 10 1 0.000011718 0.000013849 0.000000001 11 1 -0.000010887 -0.000016410 0.000000001 ------------------------------------------------------------------- MAX 0.000516723 RMS 0.000145926 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6627961070 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427074231 A.U. after 11 cycles Convg = 0.1256D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325424D+01 E2 = -0.4842993780D+00 EUMP2 = -0.21691137360906D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791771200D-01 E2= -0.6094512770D-01 alpha-beta T2 = 0.1570822655D+00 E2= -0.3624091226D+00 beta-beta T2 = 0.2791771200D-01 E2= -0.6094512770D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25979 -11.25971 -11.22671 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00882 -0.92995 -0.80551 Alpha occ. eigenvalues -- -0.73302 -0.67848 -0.60663 -0.57600 -0.56910 Alpha occ. eigenvalues -- -0.50612 -0.48055 -0.47994 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08899 0.13341 0.17458 0.26086 0.31775 Alpha virt. eigenvalues -- 0.33853 0.35332 0.35542 0.37021 0.41150 Alpha virt. eigenvalues -- 0.42448 0.49440 0.50820 0.61112 0.67157 Alpha virt. eigenvalues -- 0.67637 0.69242 0.86224 0.92716 0.99753 Alpha virt. eigenvalues -- 1.00553 1.00942 1.05371 1.06486 1.07062 Alpha virt. eigenvalues -- 1.10089 1.11354 1.18199 1.19825 1.28972 Alpha virt. eigenvalues -- 1.29672 1.30978 1.32118 1.38605 1.42974 Alpha virt. eigenvalues -- 1.49927 1.67484 1.70181 1.70986 1.76270 Alpha virt. eigenvalues -- 1.93359 2.13377 2.16899 2.57874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620621 0.446514 0.446759 -0.103094 -0.103105 -0.021592 2 C 0.446514 5.518754 -0.003593 0.357775 -0.016225 0.368059 3 C 0.446759 -0.003593 5.518390 -0.016191 0.357755 0.000988 4 C -0.103094 0.357775 -0.016191 5.359815 -0.084147 -0.025006 5 C -0.103105 -0.016225 0.357755 -0.084147 5.359951 -0.000015 6 H -0.021592 0.368059 0.000988 -0.025006 -0.000015 0.476767 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025007 -0.000012 8 C -0.041036 -0.077007 -0.076902 0.371138 0.371256 0.002661 9 H 0.004275 -0.039768 -0.000034 0.374447 0.002953 -0.004232 10 H 0.004268 -0.000034 -0.039725 0.002962 0.374545 0.000001 11 H 0.000468 0.002818 0.002814 -0.036941 -0.036978 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041036 0.004275 0.004268 0.000468 2 C 0.000989 -0.077007 -0.039768 -0.000034 0.002818 3 C 0.368065 -0.076902 -0.000034 -0.039725 0.002814 4 C -0.000016 0.371138 0.374447 0.002962 -0.036941 5 C -0.025007 0.371256 0.002953 0.374545 -0.036978 6 H -0.000012 0.002661 -0.004232 0.000001 -0.000042 7 H 0.476700 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395503 -0.038649 -0.038750 0.378842 9 H 0.000001 -0.038649 0.501522 -0.000067 -0.002288 10 H -0.004230 -0.038750 -0.000067 0.501343 -0.002298 11 H -0.000041 0.378842 -0.002288 -0.002298 0.501787 Total atomic charges: 1 1 B 0.767485 2 C -0.558281 3 C -0.558326 4 C -0.200741 5 C -0.200981 6 H 0.202422 7 H 0.202453 8 C -0.249713 9 H 0.201839 10 H 0.201985 11 H 0.191858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767485 2 C -0.355859 3 C -0.355873 4 C 0.001098 5 C 0.001004 6 H 0.000000 7 H 0.000000 8 C -0.057855 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3570 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= -0.5144 Z= 0.0000 Tot= 0.5144 Quadrupole moment (Debye-Ang): XX= -31.3166 YY= -30.9756 ZZ= -40.7909 XY= 0.0022 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0106 YYY= 1.5823 ZZZ= 0.0000 XYY= -0.0028 XXY= 0.7954 XXZ= 0.0000 XZZ= 0.0010 YZZ= 2.1827 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5232 YYYY= -232.4941 ZZZZ= -46.2318 XXXY= 0.0172 XXXZ= 0.0000 YYYX= 0.0489 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1249 XXZZ= -71.3982 YYZZ= -56.8476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0141 N-N= 1.806627961070D+02 E-N=-8.651118334286D+02 KE= 2.168018313347D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000061787 0.000028951 0.000000000 2 6 -0.000002782 -0.000196949 0.000000000 3 6 0.000044766 0.000149225 0.000000000 4 6 -0.000466204 0.000323839 0.000000000 5 6 0.000072076 -0.000150730 0.000000000 6 1 0.000005077 0.000028061 0.000000000 7 1 -0.000020112 -0.000017638 0.000000000 8 6 -0.000083215 0.000072151 0.000000000 9 1 0.000514043 -0.000235335 0.000000000 10 1 0.000007037 0.000017345 0.000000000 11 1 -0.000008899 -0.000018920 0.000000000 ------------------------------------------------------------------- MAX 0.000514043 RMS 0.000150949 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6642663440 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427084255 A.U. after 9 cycles Convg = 0.8344D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101321847D+01 E2 = -0.4842896069D+00 EUMP2 = -0.21691137386156D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791679189D-01 E2= -0.6094393255D-01 alpha-beta T2 = 0.1570762264D+00 E2= -0.3624017418D+00 beta-beta T2 = 0.2791679189D-01 E2= -0.6094393255D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25975 -11.25969 -11.22668 -11.22578 -11.22574 Alpha occ. eigenvalues -- -7.62812 -1.11358 -1.00881 -0.92996 -0.80555 Alpha occ. eigenvalues -- -0.73301 -0.67848 -0.60662 -0.57602 -0.56910 Alpha occ. eigenvalues -- -0.50615 -0.48056 -0.47993 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08898 0.13341 0.17459 0.26089 0.31778 Alpha virt. eigenvalues -- 0.33852 0.35332 0.35540 0.37028 0.41150 Alpha virt. eigenvalues -- 0.42448 0.49441 0.50822 0.61109 0.67153 Alpha virt. eigenvalues -- 0.67637 0.69242 0.86226 0.92714 0.99749 Alpha virt. eigenvalues -- 1.00562 1.00942 1.05372 1.06481 1.07059 Alpha virt. eigenvalues -- 1.10089 1.11355 1.18200 1.19824 1.28974 Alpha virt. eigenvalues -- 1.29685 1.30985 1.32120 1.38605 1.42983 Alpha virt. eigenvalues -- 1.49941 1.67489 1.70183 1.70973 1.76269 Alpha virt. eigenvalues -- 1.93360 2.13374 2.16903 2.57872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620581 0.446542 0.446751 -0.103094 -0.103104 -0.021587 2 C 0.446542 5.518548 -0.003589 0.357850 -0.016225 0.368042 3 C 0.446751 -0.003589 5.518387 -0.016194 0.357766 0.000988 4 C -0.103094 0.357850 -0.016194 5.359774 -0.084156 -0.025009 5 C -0.103104 -0.016225 0.357766 -0.084156 5.359969 -0.000015 6 H -0.021587 0.368042 0.000988 -0.025009 -0.000015 0.476766 7 H -0.021562 0.000989 0.368065 -0.000016 -0.025007 -0.000012 8 C -0.041038 -0.076982 -0.076901 0.371131 0.371222 0.002662 9 H 0.004268 -0.039667 -0.000034 0.374476 0.002961 -0.004223 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374539 0.000001 11 H 0.000468 0.002817 0.002814 -0.036949 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041038 0.004268 0.004268 0.000468 2 C 0.000989 -0.076982 -0.039667 -0.000034 0.002817 3 C 0.368065 -0.076901 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371131 0.374476 0.002962 -0.036949 5 C -0.025007 0.371222 0.002961 0.374539 -0.036979 6 H -0.000012 0.002662 -0.004223 0.000001 -0.000042 7 H 0.476702 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395596 -0.038768 -0.038747 0.378860 9 H 0.000001 -0.038768 0.501492 -0.000067 -0.002292 10 H -0.004230 -0.038747 -0.000067 0.501360 -0.002297 11 H -0.000041 0.378860 -0.002292 -0.002297 0.501801 Total atomic charges: 1 1 B 0.767508 2 C -0.558291 3 C -0.558327 4 C -0.200774 5 C -0.200971 6 H 0.202429 7 H 0.202452 8 C -0.249693 9 H 0.201854 10 H 0.201973 11 H 0.191840 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767508 2 C -0.355862 3 C -0.355875 4 C 0.001080 5 C 0.001002 6 H 0.000000 7 H 0.000000 8 C -0.057853 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3497 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0003 Y= -0.5143 Z= 0.0000 Tot= 0.5143 Quadrupole moment (Debye-Ang): XX= -31.3196 YY= -30.9725 ZZ= -40.7905 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0173 YYY= 1.5824 ZZZ= 0.0000 XYY= -0.0090 XXY= 0.7948 XXZ= 0.0000 XZZ= -0.0005 YZZ= 2.1823 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5384 YYYY= -232.4911 ZZZZ= -46.2314 XXXY= 0.0214 XXXZ= 0.0000 YYYX= 0.0417 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1153 XXZZ= -71.3936 YYZZ= -56.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0140 N-N= 1.806642663440D+02 E-N=-8.651151500040D+02 KE= 2.168022417282D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000061247 0.000038773 0.000000000 2 6 -0.000061389 -0.000140623 0.000000000 3 6 0.000046310 0.000147913 0.000000000 4 6 -0.000224645 0.000344480 0.000000000 5 6 0.000082372 -0.000142357 0.000000000 6 1 0.000003228 0.000024073 0.000000000 7 1 -0.000020026 -0.000017703 0.000000000 8 6 -0.000014350 0.000016387 0.000000000 9 1 0.000248920 -0.000266042 0.000000000 10 1 0.000011117 0.000014504 0.000000000 11 1 -0.000010291 -0.000019407 0.000000000 ------------------------------------------------------------------- MAX 0.000344480 RMS 0.000107919 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6690950575 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427102521 A.U. after 10 cycles Convg = 0.2587D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101314525D+01 E2 = -0.4842712889D+00 EUMP2 = -0.21691137381015D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791575403D-01 E2= -0.6094291780D-01 alpha-beta T2 = 0.1570621741D+00 E2= -0.3623854533D+00 beta-beta T2 = 0.2791575403D-01 E2= -0.6094291780D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25971 -11.25962 -11.22670 -11.22576 -11.22572 Alpha occ. eigenvalues -- -7.62809 -1.11359 -1.00885 -0.92994 -0.80557 Alpha occ. eigenvalues -- -0.73317 -0.67847 -0.60669 -0.57605 -0.56909 Alpha occ. eigenvalues -- -0.50613 -0.48062 -0.47993 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08902 0.13341 0.17459 0.26093 0.31784 Alpha virt. eigenvalues -- 0.33857 0.35332 0.35549 0.37028 0.41153 Alpha virt. eigenvalues -- 0.42450 0.49441 0.50818 0.61114 0.67157 Alpha virt. eigenvalues -- 0.67639 0.69240 0.86224 0.92713 0.99753 Alpha virt. eigenvalues -- 1.00553 1.00943 1.05373 1.06486 1.07068 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18200 1.19825 1.28976 Alpha virt. eigenvalues -- 1.29708 1.31001 1.32137 1.38610 1.42990 Alpha virt. eigenvalues -- 1.49918 1.67485 1.70192 1.70976 1.76267 Alpha virt. eigenvalues -- 1.93365 2.13381 2.16902 2.57885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620611 0.446537 0.446761 -0.103082 -0.103108 -0.021593 2 C 0.446537 5.518680 -0.003591 0.357780 -0.016232 0.368068 3 C 0.446761 -0.003591 5.518387 -0.016194 0.357760 0.000988 4 C -0.103082 0.357780 -0.016194 5.359811 -0.084136 -0.025018 5 C -0.103108 -0.016232 0.357760 -0.084136 5.359929 -0.000015 6 H -0.021593 0.368068 0.000988 -0.025018 -0.000015 0.476799 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041040 -0.076960 -0.076903 0.371189 0.371273 0.002661 9 H 0.004279 -0.039832 -0.000034 0.374613 0.002958 -0.004236 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374546 0.000001 11 H 0.000468 0.002818 0.002814 -0.036956 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041040 0.004279 0.004268 0.000468 2 C 0.000989 -0.076960 -0.039832 -0.000034 0.002818 3 C 0.368065 -0.076903 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371189 0.374613 0.002962 -0.036956 5 C -0.025008 0.371273 0.002958 0.374546 -0.036979 6 H -0.000012 0.002661 -0.004236 0.000001 -0.000042 7 H 0.476706 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395385 -0.038681 -0.038752 0.378850 9 H 0.000001 -0.038681 0.501232 -0.000067 -0.002287 10 H -0.004230 -0.038752 -0.000067 0.501355 -0.002297 11 H -0.000041 0.378850 -0.002287 -0.002297 0.501814 Total atomic charges: 1 1 B 0.767459 2 C -0.558223 3 C -0.558327 4 C -0.200952 5 C -0.200989 6 H 0.202398 7 H 0.202449 8 C -0.249683 9 H 0.202053 10 H 0.201975 11 H 0.191838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767459 2 C -0.355825 3 C -0.355878 4 C 0.001101 5 C 0.000987 6 H 0.000000 7 H 0.000000 8 C -0.057844 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3309 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0006 Y= -0.5141 Z= 0.0000 Tot= 0.5141 Quadrupole moment (Debye-Ang): XX= -31.3151 YY= -30.9757 ZZ= -40.7893 XY= 0.0021 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0017 YYY= 1.5874 ZZZ= 0.0000 XYY= -0.0033 XXY= 0.7955 XXZ= 0.0000 XZZ= -0.0032 YZZ= 2.1853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4864 YYYY= -232.4817 ZZZZ= -46.2297 XXXY= 0.0105 XXXZ= 0.0000 YYYX= 0.0371 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1231 XXZZ= -71.3874 YYZZ= -56.8434 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0077 N-N= 1.806690950575D+02 E-N=-8.651258884250D+02 KE= 2.168036754049D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000065704 0.000026388 0.000000000 2 6 0.000037039 -0.000228290 0.000000000 3 6 0.000042630 0.000151424 0.000000000 4 6 0.000262499 -0.000168111 0.000000000 5 6 0.000074971 -0.000145726 0.000000000 6 1 0.000001918 0.000031070 0.000000000 7 1 -0.000019973 -0.000017653 0.000000000 8 6 -0.000081167 0.000057025 0.000000000 9 1 -0.000250358 0.000293111 0.000000000 10 1 0.000007627 0.000016688 0.000000000 11 1 -0.000009484 -0.000015926 0.000000000 ------------------------------------------------------------------- MAX 0.000293111 RMS 0.000105610 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666790833 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093603 A.U. after 10 cycles Convg = 0.3415D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318185D+01 E2 = -0.4842804493D+00 EUMP2 = -0.21691137405244D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627250D-01 E2= -0.6094342513D-01 alpha-beta T2 = 0.1570691989D+00 E2= -0.3623935991D+00 beta-beta T2 = 0.2791627250D-01 E2= -0.6094342513D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 1.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518614 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0007 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= -0.0020 YZ= 0.0011 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0020 XYY= -0.0062 XXY= 0.7951 XXZ= 0.0038 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0004 XYZ= -0.0025 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= -0.0058 YYYX= 0.0394 YYYZ= -0.0005 ZZZX= 0.0041 ZZZY= -0.0022 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0050 YYXZ= -0.0018 ZZXY= 0.0108 N-N= 1.806666790833D+02 E-N=-8.651205161249D+02 KE= 2.168029579242D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063485 0.000032588 -0.000010576 2 6 -0.000012208 -0.000184407 -0.000010153 3 6 0.000044478 0.000149658 0.000002386 4 6 0.000018227 0.000088400 0.000060544 5 6 0.000078669 -0.000144039 -0.000009479 6 1 0.000002576 0.000027572 0.000008439 7 1 -0.000019999 -0.000017676 -0.000000613 8 6 -0.000047731 0.000036697 -0.000003105 9 1 -0.000000014 0.000013275 -0.000042908 10 1 0.000009378 0.000015599 -0.000000777 11 1 -0.000009890 -0.000017666 0.000006242 ------------------------------------------------------------------- MAX 0.000184407 RMS 0.000057909 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6627957902 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427074244 A.U. after 10 cycles Convg = 0.5738D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325425D+01 E2 = -0.4842993789D+00 EUMP2 = -0.21691137362247D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791771271D-01 E2= -0.6094512828D-01 alpha-beta T2 = 0.1570822669D+00 E2= -0.3624091224D+00 beta-beta T2 = 0.2791771271D-01 E2= -0.6094512828D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25981 -11.25969 -11.22671 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00882 -0.92995 -0.80551 Alpha occ. eigenvalues -- -0.73302 -0.67848 -0.60663 -0.57600 -0.56910 Alpha occ. eigenvalues -- -0.50612 -0.48055 -0.47994 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08899 0.13341 0.17458 0.26086 0.31775 Alpha virt. eigenvalues -- 0.33853 0.35332 0.35542 0.37021 0.41150 Alpha virt. eigenvalues -- 0.42448 0.49440 0.50820 0.61112 0.67157 Alpha virt. eigenvalues -- 0.67637 0.69242 0.86224 0.92716 0.99753 Alpha virt. eigenvalues -- 1.00553 1.00942 1.05371 1.06486 1.07062 Alpha virt. eigenvalues -- 1.10089 1.11354 1.18199 1.19825 1.28972 Alpha virt. eigenvalues -- 1.29671 1.30979 1.32118 1.38605 1.42974 Alpha virt. eigenvalues -- 1.49927 1.67484 1.70181 1.70986 1.76270 Alpha virt. eigenvalues -- 1.93359 2.13377 2.16899 2.57874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620621 0.446543 0.446730 -0.103087 -0.103112 -0.021589 2 C 0.446543 5.518617 -0.003593 0.357806 -0.016225 0.368055 3 C 0.446730 -0.003593 5.518527 -0.016191 0.357724 0.000988 4 C -0.103087 0.357806 -0.016191 5.359794 -0.084147 -0.025013 5 C -0.103112 -0.016225 0.357724 -0.084147 5.359972 -0.000015 6 H -0.021589 0.368055 0.000988 -0.025013 -0.000015 0.476779 7 H -0.021563 0.000989 0.368069 -0.000016 -0.025001 -0.000012 8 C -0.041036 -0.076971 -0.076938 0.371168 0.371225 0.002662 9 H 0.004273 -0.039748 -0.000034 0.374546 0.002960 -0.004229 10 H 0.004269 -0.000034 -0.039746 0.002955 0.374445 0.000001 11 H 0.000468 0.002817 0.002815 -0.036951 -0.036968 -0.000042 7 8 9 10 11 1 B -0.021563 -0.041036 0.004273 0.004269 0.000468 2 C 0.000989 -0.076971 -0.039748 -0.000034 0.002817 3 C 0.368069 -0.076938 -0.000034 -0.039746 0.002815 4 C -0.000016 0.371168 0.374546 0.002955 -0.036951 5 C -0.025001 0.371225 0.002960 0.374445 -0.036968 6 H -0.000012 0.002662 -0.004229 0.000001 -0.000042 7 H 0.476689 0.002658 0.000001 -0.004232 -0.000041 8 C 0.002658 5.395503 -0.038725 -0.038674 0.378842 9 H 0.000001 -0.038725 0.501348 -0.000067 -0.002290 10 H -0.004232 -0.038674 -0.000067 0.501518 -0.002295 11 H -0.000041 0.378842 -0.002290 -0.002295 0.501787 Total atomic charges: 1 1 B 0.767485 2 C -0.558256 3 C -0.558351 4 C -0.200864 5 C -0.200858 6 H 0.202416 7 H 0.202460 8 C -0.249713 9 H 0.201965 10 H 0.201859 11 H 0.191858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767485 2 C -0.355840 3 C -0.355891 4 C 0.001101 5 C 0.001001 6 H 0.000000 7 H 0.000000 8 C -0.057855 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3570 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0004 Y= -0.5144 Z= 0.0000 Tot= 0.5144 Quadrupole moment (Debye-Ang): XX= -31.3166 YY= -30.9756 ZZ= -40.7909 XY= 0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0084 YYY= 1.5823 ZZZ= 0.0000 XYY= -0.0096 XXY= 0.7954 XXZ= 0.0000 XZZ= -0.0047 YZZ= 2.1827 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5232 YYYY= -232.4941 ZZZZ= -46.2318 XXXY= 0.0146 XXXZ= 0.0000 YYYX= 0.0298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1249 XXZZ= -71.3982 YYZZ= -56.8476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0076 N-N= 1.806627957902D+02 E-N=-8.651118326253D+02 KE= 2.168018311709D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000065174 0.000028945 0.000000015 2 6 -0.000012498 -0.000184837 -0.000000010 3 6 0.000035053 0.000137100 -0.000000009 4 6 0.000025063 0.000081571 0.000000009 5 6 0.000563444 0.000091538 0.000000015 6 1 0.000002689 0.000027610 -0.000000009 7 1 -0.000022501 -0.000017191 -0.000000008 8 6 -0.000012263 0.000072152 0.000000001 9 1 0.000002103 0.000015163 -0.000000001 10 1 -0.000505034 -0.000233131 0.000000000 11 1 -0.000010882 -0.000018920 -0.000000003 ------------------------------------------------------------------- MAX 0.000563444 RMS 0.000146640 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6705692217 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427112100 A.U. after 11 cycles Convg = 0.1272D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310939D+01 E2 = -0.4842614894D+00 EUMP2 = -0.21691137358950D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791483009D-01 E2= -0.6094171763D-01 alpha-beta T2 = 0.1570561244D+00 E2= -0.3623780541D+00 beta-beta T2 = 0.2791483009D-01 E2= -0.6094171763D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25968 -11.25960 -11.22667 -11.22576 -11.22573 Alpha occ. eigenvalues -- -7.62810 -1.11359 -1.00885 -0.92995 -0.80562 Alpha occ. eigenvalues -- -0.73316 -0.67847 -0.60668 -0.57607 -0.56909 Alpha occ. eigenvalues -- -0.50617 -0.48062 -0.47992 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08901 0.13341 0.17459 0.26096 0.31788 Alpha virt. eigenvalues -- 0.33856 0.35332 0.35547 0.37035 0.41153 Alpha virt. eigenvalues -- 0.42450 0.49442 0.50820 0.61111 0.67153 Alpha virt. eigenvalues -- 0.67638 0.69240 0.86227 0.92711 0.99749 Alpha virt. eigenvalues -- 1.00562 1.00944 1.05373 1.06482 1.07066 Alpha virt. eigenvalues -- 1.10091 1.11356 1.18201 1.19824 1.28978 Alpha virt. eigenvalues -- 1.29721 1.31007 1.32140 1.38609 1.43000 Alpha virt. eigenvalues -- 1.49932 1.67491 1.70194 1.70962 1.76266 Alpha virt. eigenvalues -- 1.93366 2.13378 2.16907 2.57883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620571 0.446537 0.446782 -0.103089 -0.103100 -0.021591 2 C 0.446537 5.518610 -0.003587 0.357823 -0.016232 0.368055 3 C 0.446782 -0.003587 5.518246 -0.016197 0.357802 0.000988 4 C -0.103089 0.357823 -0.016197 5.359791 -0.084145 -0.025014 5 C -0.103100 -0.016232 0.357802 -0.084145 5.359925 -0.000015 6 H -0.021591 0.368055 0.000988 -0.025014 -0.000015 0.476787 7 H -0.021559 0.000989 0.368061 -0.000016 -0.025015 -0.000012 8 C -0.041042 -0.076971 -0.076865 0.371152 0.371271 0.002662 9 H 0.004273 -0.039751 -0.000034 0.374542 0.002960 -0.004230 10 H 0.004267 -0.000034 -0.039708 0.002968 0.374640 0.000001 11 H 0.000468 0.002817 0.002814 -0.036954 -0.036991 -0.000042 7 8 9 10 11 1 B -0.021559 -0.041042 0.004273 0.004267 0.000468 2 C 0.000989 -0.076971 -0.039751 -0.000034 0.002817 3 C 0.368061 -0.076865 -0.000034 -0.039708 0.002814 4 C -0.000016 0.371152 0.374542 0.002968 -0.036954 5 C -0.025015 0.371271 0.002960 0.374640 -0.036991 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476720 0.002659 0.000001 -0.004228 -0.000041 8 C 0.002659 5.395478 -0.038724 -0.038825 0.378868 9 H 0.000001 -0.038724 0.501376 -0.000067 -0.002289 10 H -0.004228 -0.038825 -0.000067 0.501198 -0.002299 11 H -0.000041 0.378868 -0.002289 -0.002299 0.501828 Total atomic charges: 1 1 B 0.767483 2 C -0.558257 3 C -0.558303 4 C -0.200862 5 C -0.201101 6 H 0.202411 7 H 0.202442 8 C -0.249663 9 H 0.201942 10 H 0.202088 11 H 0.191821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355846 3 C -0.355861 4 C 0.001080 5 C 0.000987 6 H 0.000000 7 H 0.000000 8 C -0.057843 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3236 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= -0.5140 Z= 0.0000 Tot= 0.5140 Quadrupole moment (Debye-Ang): XX= -31.3181 YY= -30.9726 ZZ= -40.7889 XY= 0.0022 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0106 YYY= 1.5875 ZZZ= 0.0000 XYY= -0.0028 XXY= 0.7949 XXZ= 0.0000 XZZ= 0.0010 YZZ= 2.1849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5016 YYYY= -232.4787 ZZZZ= -46.2294 XXXY= 0.0172 XXXZ= 0.0000 YYYX= 0.0489 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1135 XXZZ= -71.3828 YYZZ= -56.8443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0141 N-N= 1.806705692217D+02 E-N=-8.651292135004D+02 KE= 2.168040878260D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000061789 0.000036240 0.000000000 2 6 -0.000011926 -0.000183952 0.000000000 3 6 0.000053958 0.000162294 0.000000000 4 6 0.000011865 0.000094935 0.000000000 5 6 -0.000408264 -0.000381443 0.000000000 6 1 0.000002461 0.000027533 0.000000000 7 1 -0.000017500 -0.000018169 0.000000000 8 6 -0.000083324 0.000001196 0.000000000 9 1 -0.000002579 0.000011668 0.000000000 10 1 0.000525992 0.000266110 0.000000000 11 1 -0.000008892 -0.000016411 0.000000000 ------------------------------------------------------------------- MAX 0.000525992 RMS 0.000150354 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6642667736 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427084275 A.U. after 10 cycles Convg = 0.6148D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101321837D+01 E2 = -0.4842895804D+00 EUMP2 = -0.21691137385532D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791678781D-01 E2= -0.6094392748D-01 alpha-beta T2 = 0.1570762120D+00 E2= -0.3624017254D+00 beta-beta T2 = 0.2791678781D-01 E2= -0.6094392748D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25977 -11.25968 -11.22668 -11.22578 -11.22574 Alpha occ. eigenvalues -- -7.62812 -1.11358 -1.00881 -0.92996 -0.80555 Alpha occ. eigenvalues -- -0.73301 -0.67848 -0.60662 -0.57602 -0.56910 Alpha occ. eigenvalues -- -0.50615 -0.48056 -0.47993 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08898 0.13341 0.17459 0.26089 0.31778 Alpha virt. eigenvalues -- 0.33852 0.35332 0.35540 0.37028 0.41150 Alpha virt. eigenvalues -- 0.42448 0.49441 0.50822 0.61109 0.67153 Alpha virt. eigenvalues -- 0.67637 0.69242 0.86226 0.92714 0.99749 Alpha virt. eigenvalues -- 1.00562 1.00942 1.05372 1.06481 1.07060 Alpha virt. eigenvalues -- 1.10089 1.11355 1.18200 1.19824 1.28974 Alpha virt. eigenvalues -- 1.29685 1.30985 1.32120 1.38605 1.42983 Alpha virt. eigenvalues -- 1.49941 1.67489 1.70183 1.70973 1.76269 Alpha virt. eigenvalues -- 1.93360 2.13374 2.16903 2.57872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620581 0.446535 0.446758 -0.103086 -0.103112 -0.021591 2 C 0.446535 5.518613 -0.003589 0.357818 -0.016228 0.368055 3 C 0.446758 -0.003589 5.518321 -0.016191 0.357798 0.000988 4 C -0.103086 0.357818 -0.016191 5.359812 -0.084156 -0.025013 5 C -0.103112 -0.016228 0.357798 -0.084156 5.359931 -0.000015 6 H -0.021591 0.368055 0.000988 -0.025013 -0.000015 0.476781 7 H -0.021558 0.000989 0.368052 -0.000016 -0.025003 -0.000012 8 C -0.041038 -0.076970 -0.076913 0.371135 0.371219 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374541 0.002960 -0.004230 10 H 0.004263 -0.000034 -0.039645 0.002963 0.374474 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036976 -0.000042 7 8 9 10 11 1 B -0.021558 -0.041038 0.004273 0.004263 0.000468 2 C 0.000989 -0.076970 -0.039750 -0.000034 0.002817 3 C 0.368052 -0.076913 -0.000034 -0.039645 0.002814 4 C -0.000016 0.371135 0.374541 0.002963 -0.036953 5 C -0.025003 0.371219 0.002960 0.374474 -0.036976 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476688 0.002659 0.000001 -0.004224 -0.000041 8 C 0.002659 5.395596 -0.038722 -0.038794 0.378860 9 H 0.000001 -0.038722 0.501364 -0.000067 -0.002289 10 H -0.004224 -0.038794 -0.000067 0.501488 -0.002300 11 H -0.000041 0.378860 -0.002289 -0.002300 0.501801 Total atomic charges: 1 1 B 0.767508 2 C -0.558257 3 C -0.558361 4 C -0.200854 5 C -0.200891 6 H 0.202415 7 H 0.202466 8 C -0.249693 9 H 0.201952 10 H 0.201874 11 H 0.191840 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767508 2 C -0.355842 3 C -0.355895 4 C 0.001098 5 C 0.000983 6 H 0.000000 7 H 0.000000 8 C -0.057853 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3497 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0006 Y= -0.5143 Z= 0.0000 Tot= 0.5143 Quadrupole moment (Debye-Ang): XX= -31.3196 YY= -30.9725 ZZ= -40.7905 XY= 0.0020 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0017 YYY= 1.5824 ZZZ= 0.0000 XYY= -0.0033 XXY= 0.7948 XXZ= 0.0000 XZZ= -0.0032 YZZ= 2.1823 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5384 YYYY= -232.4911 ZZZZ= -46.2314 XXXY= 0.0105 XXXZ= 0.0000 YYYX= 0.0371 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1153 XXZZ= -71.3936 YYZZ= -56.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0077 N-N= 1.806642667736D+02 E-N=-8.651151511633D+02 KE= 2.168022418830D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000065707 0.000038766 0.000000000 2 6 -0.000014066 -0.000186149 0.000000000 3 6 0.000093606 0.000193478 0.000000000 4 6 0.000014770 0.000089915 0.000000000 5 6 0.000321847 0.000112079 0.000000000 6 1 0.000002599 0.000027548 0.000000000 7 1 -0.000020655 -0.000021174 0.000000000 8 6 -0.000081150 0.000016404 0.000000000 9 1 -0.000001983 0.000012327 0.000000000 10 1 -0.000239763 -0.000263782 0.000000000 11 1 -0.000009498 -0.000019411 0.000000000 ------------------------------------------------------------------- MAX 0.000321847 RMS 0.000102617 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6690946269 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427102501 A.U. after 10 cycles Convg = 0.2576D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101314531D+01 E2 = -0.4842713048D+00 EUMP2 = -0.21691137380608D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791575660D-01 E2= -0.6094292100D-01 alpha-beta T2 = 0.1570621822D+00 E2= -0.3623854628D+00 beta-beta T2 = 0.2791575660D-01 E2= -0.6094292100D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25969 -11.25964 -11.22670 -11.22576 -11.22572 Alpha occ. eigenvalues -- -7.62809 -1.11359 -1.00885 -0.92994 -0.80557 Alpha occ. eigenvalues -- -0.73317 -0.67847 -0.60669 -0.57605 -0.56909 Alpha occ. eigenvalues -- -0.50613 -0.48062 -0.47993 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08902 0.13341 0.17459 0.26093 0.31784 Alpha virt. eigenvalues -- 0.33857 0.35332 0.35549 0.37028 0.41153 Alpha virt. eigenvalues -- 0.42450 0.49441 0.50818 0.61114 0.67157 Alpha virt. eigenvalues -- 0.67639 0.69240 0.86224 0.92713 0.99753 Alpha virt. eigenvalues -- 1.00553 1.00943 1.05373 1.06486 1.07068 Alpha virt. eigenvalues -- 1.10091 1.11355 1.18200 1.19825 1.28976 Alpha virt. eigenvalues -- 1.29708 1.31001 1.32137 1.38610 1.42990 Alpha virt. eigenvalues -- 1.49918 1.67485 1.70192 1.70976 1.76267 Alpha virt. eigenvalues -- 1.93365 2.13381 2.16902 2.57885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620611 0.446545 0.446753 -0.103090 -0.103100 -0.021590 2 C 0.446545 5.518614 -0.003591 0.357812 -0.016229 0.368055 3 C 0.446753 -0.003591 5.518453 -0.016198 0.357728 0.000988 4 C -0.103090 0.357812 -0.016198 5.359772 -0.084136 -0.025014 5 C -0.103100 -0.016229 0.357728 -0.084136 5.359968 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025014 -0.000015 0.476784 7 H -0.021565 0.000989 0.368078 -0.000016 -0.025012 -0.000012 8 C -0.041040 -0.076972 -0.076891 0.371186 0.371277 0.002662 9 H 0.004274 -0.039750 -0.000034 0.374548 0.002960 -0.004230 10 H 0.004274 -0.000034 -0.039810 0.002960 0.374611 0.000001 11 H 0.000468 0.002817 0.002815 -0.036953 -0.036983 -0.000042 7 8 9 10 11 1 B -0.021565 -0.041040 0.004274 0.004274 0.000468 2 C 0.000989 -0.076972 -0.039750 -0.000034 0.002817 3 C 0.368078 -0.076891 -0.000034 -0.039810 0.002815 4 C -0.000016 0.371186 0.374548 0.002960 -0.036953 5 C -0.025012 0.371277 0.002960 0.374611 -0.036983 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476720 0.002658 0.000001 -0.004237 -0.000041 8 C 0.002658 5.395385 -0.038727 -0.038706 0.378850 9 H 0.000001 -0.038727 0.501359 -0.000067 -0.002290 10 H -0.004237 -0.038706 -0.000067 0.501228 -0.002294 11 H -0.000041 0.378850 -0.002290 -0.002294 0.501814 Total atomic charges: 1 1 B 0.767459 2 C -0.558257 3 C -0.558293 4 C -0.200872 5 C -0.201069 6 H 0.202411 7 H 0.202435 8 C -0.249683 9 H 0.201955 10 H 0.202074 11 H 0.191838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767459 2 C -0.355845 3 C -0.355858 4 C 0.001083 5 C 0.001005 6 H 0.000000 7 H 0.000000 8 C -0.057844 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3309 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0003 Y= -0.5141 Z= 0.0000 Tot= 0.5141 Quadrupole moment (Debye-Ang): XX= -31.3151 YY= -30.9757 ZZ= -40.7893 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0173 YYY= 1.5874 ZZZ= 0.0000 XYY= -0.0090 XXY= 0.7955 XXZ= 0.0000 XZZ= -0.0005 YZZ= 2.1853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4864 YYYY= -232.4817 ZZZZ= -46.2297 XXXY= 0.0214 XXXZ= 0.0000 YYYX= 0.0417 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1231 XXZZ= -71.3874 YYZZ= -56.8434 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0140 N-N= 1.806690946269D+02 E-N=-8.651258871157D+02 KE= 2.168036751702D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000061235 0.000026403 0.000000000 2 6 -0.000010360 -0.000182634 0.000000000 3 6 -0.000004736 0.000105727 0.000000000 4 6 0.000022165 0.000086575 0.000000000 5 6 -0.000165429 -0.000400305 0.000000000 6 1 0.000002550 0.000027596 0.000000000 7 1 -0.000019346 -0.000014178 0.000000000 8 6 -0.000014305 0.000057016 0.000000000 9 1 0.000001513 0.000014507 0.000000000 10 1 0.000259474 0.000295213 0.000000000 11 1 -0.000010290 -0.000015921 0.000000000 ------------------------------------------------------------------- MAX 0.000400305 RMS 0.000110722 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666790832 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093603 A.U. after 10 cycles Convg = 0.3408D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318185D+01 E2 = -0.4842804493D+00 EUMP2 = -0.21691137405247D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627250D-01 E2= -0.6094342513D-01 alpha-beta T2 = 0.1570691989D+00 E2= -0.3623935991D+00 beta-beta T2 = 0.2791627250D-01 E2= -0.6094342513D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501358 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0007 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0020 YZ= 0.0011 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0020 XYY= -0.0062 XXY= 0.7951 XXZ= 0.0038 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0004 XYZ= 0.0025 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0058 YYYX= 0.0393 YYYZ= -0.0005 ZZZX= -0.0041 ZZZY= -0.0022 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0050 YYXZ= 0.0018 ZZXY= 0.0108 N-N= 1.806666790832D+02 E-N=-8.651205161234D+02 KE= 2.168029579239D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063477 0.000032588 -0.000010532 2 6 -0.000012212 -0.000184401 0.000002384 3 6 0.000044474 0.000149653 -0.000010144 4 6 0.000018469 0.000088258 -0.000009496 5 6 0.000078911 -0.000143898 0.000060509 6 1 0.000002576 0.000027573 -0.000000621 7 1 -0.000019999 -0.000017677 0.000008421 8 6 -0.000047767 0.000036697 -0.000003120 9 1 -0.000000238 0.000013418 -0.000000777 10 1 0.000009154 0.000015456 -0.000042887 11 1 -0.000009890 -0.000017666 0.000006262 ------------------------------------------------------------------- MAX 0.000184401 RMS 0.000057901 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666789174 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093509 A.U. after 10 cycles Convg = 0.3976D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318186D+01 E2 = -0.4842804521D+00 EUMP2 = -0.21691137396083D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627269D-01 E2= -0.6094342510D-01 alpha-beta T2 = 0.1570692009D+00 E2= -0.3623936019D+00 beta-beta T2 = 0.2791627269D-01 E2= -0.6094342510D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446533 0.446763 -0.103090 -0.103104 -0.021591 2 C 0.446533 5.518580 -0.003590 0.357854 -0.016229 0.368060 3 C 0.446763 -0.003590 5.518420 -0.016193 0.357724 0.000988 4 C -0.103090 0.357854 -0.016193 5.359667 -0.084146 -0.025015 5 C -0.103104 -0.016229 0.357724 -0.084146 5.360075 -0.000015 6 H -0.021591 0.368060 0.000988 -0.025015 -0.000015 0.476774 7 H -0.021561 0.000989 0.368060 -0.000016 -0.025006 -0.000012 8 C -0.041039 -0.076967 -0.076906 0.371190 0.371218 0.002662 9 H 0.004274 -0.039751 -0.000034 0.374534 0.002961 -0.004230 10 H 0.004267 -0.000034 -0.039726 0.002961 0.374553 0.000001 11 H 0.000468 0.002813 0.002819 -0.036877 -0.037055 -0.000041 7 8 9 10 11 1 B -0.021561 -0.041039 0.004274 0.004267 0.000468 2 C 0.000989 -0.076967 -0.039751 -0.000034 0.002813 3 C 0.368060 -0.076906 -0.000034 -0.039726 0.002819 4 C -0.000016 0.371190 0.374534 0.002961 -0.036877 5 C -0.025006 0.371218 0.002961 0.374553 -0.037055 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000041 7 H 0.476713 0.002658 0.000001 -0.004229 -0.000042 8 C 0.002658 5.395491 -0.038722 -0.038752 0.378855 9 H 0.000001 -0.038722 0.501360 -0.000067 -0.002287 10 H -0.004229 -0.038752 -0.000067 0.501359 -0.002299 11 H -0.000042 0.378855 -0.002287 -0.002299 0.501808 Total atomic charges: 1 1 B 0.767484 2 C -0.558258 3 C -0.558326 4 C -0.200867 5 C -0.200975 6 H 0.202420 7 H 0.202444 8 C -0.249688 9 H 0.201961 10 H 0.201966 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355838 3 C -0.355882 4 C 0.001094 5 C 0.000991 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0001 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0038 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0057 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0025 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0027 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0120 XXXZ= 0.0000 YYYX= 0.0490 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0093 N-N= 1.806666789174D+02 E-N=-8.651205153743D+02 KE= 2.168029577021D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000058050 0.000032586 0.000000006 2 6 -0.000004926 -0.000179472 -0.000000005 3 6 0.000051746 0.000144733 -0.000000005 4 6 0.000014957 0.000147978 0.000000004 5 6 0.000075202 -0.000203848 0.000000006 6 1 0.000002559 0.000030254 -0.000000003 7 1 -0.000020013 -0.000020357 -0.000000004 8 6 0.000063461 0.000037051 -0.000000001 9 1 -0.000001232 0.000013010 0.000000001 10 1 0.000008383 0.000015991 0.000000000 11 1 -0.000132086 -0.000017926 0.000000000 ------------------------------------------------------------------- MAX 0.000203848 RMS 0.000068540 Re-enter D2Numr: IAtom= 11 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666800890 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093557 A.U. after 10 cycles Convg = 0.3269D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318182D+01 E2 = -0.4842804415D+00 EUMP2 = -0.21691137399814D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627210D-01 E2= -0.6094342431D-01 alpha-beta T2 = 0.1570691936D+00 E2= -0.3623935929D+00 beta-beta T2 = 0.2791627210D-01 E2= -0.6094342431D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25973 -11.25966 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70188 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446547 0.446749 -0.103086 -0.103108 -0.021589 2 C 0.446547 5.518647 -0.003590 0.357776 -0.016228 0.368050 3 C 0.446749 -0.003590 5.518354 -0.016195 0.357802 0.000988 4 C -0.103086 0.357776 -0.016195 5.359918 -0.084146 -0.025012 5 C -0.103108 -0.016228 0.357802 -0.084146 5.359824 -0.000015 6 H -0.021589 0.368050 0.000988 -0.025012 -0.000015 0.476791 7 H -0.021562 0.000989 0.368070 -0.000016 -0.025009 -0.000012 8 C -0.041039 -0.076975 -0.076898 0.371131 0.371277 0.002662 9 H 0.004273 -0.039748 -0.000034 0.374555 0.002959 -0.004229 10 H 0.004269 -0.000034 -0.039728 0.002962 0.374532 0.000001 11 H 0.000468 0.002822 0.002810 -0.037028 -0.036904 -0.000042 7 8 9 10 11 1 B -0.021562 -0.041039 0.004273 0.004269 0.000468 2 C 0.000989 -0.076975 -0.039748 -0.000034 0.002822 3 C 0.368070 -0.076898 -0.000034 -0.039728 0.002810 4 C -0.000016 0.371131 0.374555 0.002962 -0.037028 5 C -0.025009 0.371277 0.002959 0.374532 -0.036904 6 H -0.000012 0.002662 -0.004229 0.000001 -0.000042 7 H 0.476696 0.002659 0.000001 -0.004231 -0.000041 8 C 0.002659 5.395491 -0.038727 -0.038747 0.378855 9 H 0.000001 -0.038727 0.501363 -0.000067 -0.002292 10 H -0.004231 -0.038747 -0.000067 0.501356 -0.002295 11 H -0.000041 0.378855 -0.002292 -0.002295 0.501808 Total atomic charges: 1 1 B 0.767484 2 C -0.558255 3 C -0.558328 4 C -0.200859 5 C -0.200984 6 H 0.202407 7 H 0.202457 8 C -0.249688 9 H 0.201946 10 H 0.201981 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355849 3 C -0.355871 4 C 0.001088 5 C 0.000997 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0005 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0133 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0099 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0010 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0198 XXXZ= 0.0000 YYYX= 0.0297 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0124 N-N= 1.806666800890D+02 E-N=-8.651205181355D+02 KE= 2.168029581033D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000068915 0.000032591 0.000000000 2 6 -0.000019493 -0.000189335 0.000000000 3 6 0.000037207 0.000154586 0.000000000 4 6 0.000021952 0.000028475 0.000000000 5 6 0.000082169 -0.000084303 0.000000000 6 1 0.000002591 0.000024890 0.000000000 7 1 -0.000019983 -0.000014996 0.000000000 8 6 -0.000158962 0.000036839 0.000000000 9 1 0.000000756 0.000013815 0.000000000 10 1 0.000010372 0.000015197 0.000000000 11 1 0.000112306 -0.000017759 0.000000000 ------------------------------------------------------------------- MAX 0.000189335 RMS 0.000061251 Re-enter D2Numr: IAtom= 11 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6620667771 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427071776 A.U. after 10 cycles Convg = 0.6181D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101326391D+01 E2 = -0.4843016416D+00 EUMP2 = -0.21691137341752D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791776953D-01 E2= -0.6094514318D-01 alpha-beta T2 = 0.1570842794D+00 E2= -0.3624113553D+00 beta-beta T2 = 0.2791776953D-01 E2= -0.6094514318D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 5.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25973 -11.25968 -11.22681 -11.22577 -11.22574 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00884 -0.92990 -0.80557 Alpha occ. eigenvalues -- -0.73308 -0.67833 -0.60666 -0.57602 -0.56910 Alpha occ. eigenvalues -- -0.50604 -0.48059 -0.47994 -0.33553 -0.29599 Alpha virt. eigenvalues -- 0.08899 0.13340 0.17458 0.26084 0.31781 Alpha virt. eigenvalues -- 0.33846 0.35332 0.35544 0.37018 0.41149 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67637 0.69241 0.86225 0.92717 0.99750 Alpha virt. eigenvalues -- 1.00556 1.00941 1.05372 1.06482 1.07063 Alpha virt. eigenvalues -- 1.10090 1.11353 1.18199 1.19824 1.28955 Alpha virt. eigenvalues -- 1.29689 1.30992 1.32128 1.38563 1.42986 Alpha virt. eigenvalues -- 1.49929 1.67506 1.70172 1.70974 1.76269 Alpha virt. eigenvalues -- 1.93362 2.13372 2.16902 2.57872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620604 0.446544 0.446760 -0.103090 -0.103108 -0.021590 2 C 0.446544 5.518603 -0.003599 0.357815 -0.016219 0.368055 3 C 0.446760 -0.003599 5.518376 -0.016184 0.357764 0.000988 4 C -0.103090 0.357815 -0.016184 5.359859 -0.084196 -0.025013 5 C -0.103108 -0.016219 0.357764 -0.084196 5.360016 -0.000016 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000016 0.476776 7 H -0.021562 0.000989 0.368066 -0.000016 -0.025007 -0.000012 8 C -0.041044 -0.076978 -0.076909 0.371139 0.371226 0.002662 9 H 0.004273 -0.039747 -0.000034 0.374535 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039725 0.002961 0.374534 0.000001 11 H 0.000469 0.002812 0.002809 -0.036914 -0.036940 -0.000041 7 8 9 10 11 1 B -0.021562 -0.041044 0.004273 0.004268 0.000469 2 C 0.000989 -0.076978 -0.039747 -0.000034 0.002812 3 C 0.368066 -0.076909 -0.000034 -0.039725 0.002809 4 C -0.000016 0.371139 0.374535 0.002961 -0.036914 5 C -0.025007 0.371226 0.002960 0.374534 -0.036940 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000041 7 H 0.476697 0.002659 0.000001 -0.004230 -0.000041 8 C 0.002659 5.395531 -0.038712 -0.038737 0.378728 9 H 0.000001 -0.038712 0.501341 -0.000067 -0.002289 10 H -0.004230 -0.038737 -0.000067 0.501337 -0.002296 11 H -0.000041 0.378728 -0.002289 -0.002296 0.501982 Total atomic charges: 1 1 B 0.767475 2 C -0.558243 3 C -0.558313 4 C -0.200896 5 C -0.201013 6 H 0.202420 7 H 0.202457 8 C -0.249565 9 H 0.201968 10 H 0.201989 11 H 0.191721 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767475 2 C -0.355823 3 C -0.355856 4 C 0.001072 5 C 0.000976 6 H 0.000000 7 H 0.000000 8 C -0.057844 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3586 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5146 Z= 0.0000 Tot= 0.5146 Quadrupole moment (Debye-Ang): XX= -31.3176 YY= -30.9747 ZZ= -40.7911 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5809 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7921 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1803 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5079 YYYY= -232.5101 ZZZZ= -46.2320 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1264 XXZZ= -71.3907 YYZZ= -56.8559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806620667771D+02 E-N=-8.651102082927D+02 KE= 2.168016083939D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063478 0.000028838 0.000000000 2 6 -0.000007166 -0.000185528 0.000000000 3 6 0.000039433 0.000148515 0.000000000 4 6 0.000010846 0.000110431 0.000000000 5 6 0.000086280 -0.000121809 0.000000000 6 1 0.000002339 0.000028689 0.000000000 7 1 -0.000019762 -0.000016559 0.000000000 8 6 -0.000047658 0.000682750 0.000000000 9 1 0.000001020 0.000011678 0.000000000 10 1 0.000008120 0.000013853 0.000000000 11 1 -0.000009973 -0.000700858 0.000000000 ------------------------------------------------------------------- MAX 0.000700858 RMS 0.000179152 Re-enter D2Numr: IAtom= 11 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6713006679 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427114250 A.U. after 10 cycles Convg = 0.4849D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101309976D+01 E2 = -0.4842592279D+00 EUMP2 = -0.21691137347756D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791477385D-01 E2= -0.6094170334D-01 alpha-beta T2 = 0.1570541158D+00 E2= -0.3623758212D+00 beta-beta T2 = 0.2791477385D-01 E2= -0.6094170334D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25971 -11.25966 -11.22657 -11.22576 -11.22572 Alpha occ. eigenvalues -- -7.62810 -1.11359 -1.00882 -0.93001 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67862 -0.60665 -0.57605 -0.56909 Alpha occ. eigenvalues -- -0.50625 -0.48058 -0.47992 -0.33552 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26098 0.31782 Alpha virt. eigenvalues -- 0.33863 0.35332 0.35545 0.37038 0.41154 Alpha virt. eigenvalues -- 0.42450 0.49441 0.50820 0.61112 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92710 0.99753 Alpha virt. eigenvalues -- 1.00559 1.00944 1.05373 1.06485 1.07065 Alpha virt. eigenvalues -- 1.10091 1.11357 1.18201 1.19825 1.28995 Alpha virt. eigenvalues -- 1.29704 1.30994 1.32130 1.38652 1.42988 Alpha virt. eigenvalues -- 1.49931 1.67468 1.70203 1.70975 1.76266 Alpha virt. eigenvalues -- 1.93364 2.13383 2.16903 2.57885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620588 0.446536 0.446751 -0.103086 -0.103104 -0.021590 2 C 0.446536 5.518624 -0.003581 0.357814 -0.016238 0.368054 3 C 0.446751 -0.003581 5.518397 -0.016204 0.357763 0.000988 4 C -0.103086 0.357814 -0.016204 5.359726 -0.084095 -0.025014 5 C -0.103104 -0.016238 0.357763 -0.084095 5.359883 -0.000015 6 H -0.021590 0.368054 0.000988 -0.025014 -0.000015 0.476790 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041035 -0.076963 -0.076894 0.371182 0.371269 0.002662 9 H 0.004274 -0.039752 -0.000034 0.374553 0.002960 -0.004229 10 H 0.004269 -0.000034 -0.039730 0.002962 0.374552 0.000001 11 H 0.000467 0.002822 0.002819 -0.036992 -0.037018 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041035 0.004274 0.004269 0.000467 2 C 0.000989 -0.076963 -0.039752 -0.000034 0.002822 3 C 0.368065 -0.076894 -0.000034 -0.039730 0.002819 4 C -0.000016 0.371182 0.374553 0.002962 -0.036992 5 C -0.025008 0.371269 0.002960 0.374552 -0.037018 6 H -0.000012 0.002662 -0.004229 0.000001 -0.000042 7 H 0.476711 0.002658 0.000001 -0.004230 -0.000042 8 C 0.002658 5.395449 -0.038737 -0.038762 0.378982 9 H 0.000001 -0.038737 0.501382 -0.000067 -0.002290 10 H -0.004230 -0.038762 -0.000067 0.501378 -0.002298 11 H -0.000042 0.378982 -0.002290 -0.002298 0.501634 Total atomic charges: 1 1 B 0.767492 2 C -0.558270 3 C -0.558341 4 C -0.200830 5 C -0.200947 6 H 0.202407 7 H 0.202444 8 C -0.249809 9 H 0.201939 10 H 0.201959 11 H 0.191956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767492 2 C -0.355864 3 C -0.355896 4 C 0.001109 5 C 0.001012 6 H 0.000000 7 H 0.000000 8 C -0.057853 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3220 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5137 Z= 0.0000 Tot= 0.5137 Quadrupole moment (Debye-Ang): XX= -31.3171 YY= -30.9735 ZZ= -40.7887 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5889 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7982 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1873 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5169 YYYY= -232.4627 ZZZZ= -46.2291 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1120 XXZZ= -71.3902 YYZZ= -56.8360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806713006679D+02 E-N=-8.651308429325D+02 KE= 2.168043119570D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063481 0.000036336 0.000000000 2 6 -0.000017254 -0.000183256 0.000000000 3 6 0.000049517 0.000150812 0.000000000 4 6 0.000026092 0.000066078 0.000000000 5 6 0.000071051 -0.000166264 0.000000000 6 1 0.000002811 0.000026456 0.000000000 7 1 -0.000020235 -0.000018795 0.000000000 8 6 -0.000047835 -0.000613549 0.000000000 9 1 -0.000001491 0.000015158 0.000000000 10 1 0.000010630 0.000017344 0.000000000 11 1 -0.000009806 0.000669681 0.000000000 ------------------------------------------------------------------- MAX 0.000669681 RMS 0.000168017 Re-enter D2Numr: IAtom= 11 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666790637 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -216.427093606 A.U. after 10 cycles Convg = 0.3554D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318185D+01 E2 = -0.4842804500D+00 EUMP2 = -0.21691137405646D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627259D-01 E2= -0.6094342540D-01 alpha-beta T2 = 0.1570691984D+00 E2= -0.3623935992D+00 beta-beta T2 = 0.2791627259D-01 E2= -0.6094342540D-01 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518614 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501808 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0008 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0000 YZ= 0.0020 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0019 XYY= -0.0062 XXY= 0.7951 XXZ= -0.0010 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0054 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0080 ZZZX= 0.0000 ZZZY= -0.0047 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= -0.0019 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806666790637D+02 E-N=-8.651205161079D+02 KE= 2.168029579231D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063481 0.000032586 -0.000003006 2 6 -0.000012211 -0.000184396 -0.000008679 3 6 0.000044477 0.000149664 -0.000008695 4 6 0.000018457 0.000088244 0.000000554 5 6 0.000078681 -0.000144054 0.000000536 6 1 0.000002574 0.000027571 -0.000001049 7 1 -0.000019997 -0.000017678 -0.000001047 8 6 -0.000047749 0.000036985 0.000053068 9 1 -0.000000235 0.000013415 0.000006242 10 1 0.000009375 0.000015596 0.000006262 11 1 -0.000009890 -0.000017933 -0.000044187 ------------------------------------------------------------------- MAX 0.000184396 RMS 0.000057671 Re-enter D2Numr: IAtom= 11 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal FC elements: I= 13 J= 1 Difference= 3.3807922777D-05 Max difference between analytic and numerical forces: I= 13 Difference= 2.7365182948D-06 Full mass-weighted force constant matrix: Low frequencies --- -5.4842 -3.6058 -0.4147 0.0918 0.3994 6.6762 Low frequencies --- 366.8093 411.0728 487.3274 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 4 5 A" A" A' A" A' Frequencies --- 366.8093 411.0727 487.3274 592.4541 600.3595 Reduced masses --- 3.4171 3.3835 6.4194 4.0312 7.5007 Force constants --- 0.2709 0.3369 0.8982 0.8337 1.5929 IR Intensities --- 3.6429 0.0001 0.8450 3.8025 4.0273 Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 5 0.00000 0.00000 0.20019 0.00000 -0.00006 2 1 5 0.00000 0.00000 0.00059 0.00002 0.58176 3 1 5 0.40038 -0.00132 0.00000 -0.13816 0.00001 1 2 6 0.00001 0.00001 0.22126 -0.00002 -0.23509 2 2 6 0.00000 0.00001 0.25153 0.00000 -0.03255 3 2 6 -0.14963 0.23580 -0.00001 0.15892 -0.00001 1 3 6 -0.00001 0.00001 0.22162 0.00002 0.23457 2 3 6 0.00000 -0.00001 -0.25197 0.00000 -0.03219 3 3 6 -0.15130 -0.23474 0.00001 0.15883 -0.00001 1 4 6 -0.00001 -0.00001 -0.24958 0.00000 -0.19496 2 4 6 0.00000 0.00001 0.20386 0.00000 -0.06123 3 4 6 -0.05099 -0.22943 0.00002 -0.23022 0.00002 1 5 6 0.00001 -0.00001 -0.24951 -0.00001 0.19537 2 5 6 0.00000 -0.00001 -0.20392 -0.00001 -0.06094 3 5 6 -0.04953 0.22974 -0.00001 -0.23019 0.00002 1 6 1 0.00001 0.00001 0.36515 -0.00002 -0.08594 2 6 1 -0.00001 0.00000 -0.06422 0.00001 -0.32826 3 6 1 -0.53872 0.32015 -0.00005 0.03760 0.00000 1 7 1 -0.00001 0.00001 0.36521 0.00003 0.08547 2 7 1 -0.00001 0.00000 0.06385 0.00001 -0.32845 3 7 1 -0.54043 -0.31666 0.00006 0.03744 -0.00002 1 8 6 0.00000 0.00000 -0.15275 0.00000 0.00018 2 8 6 0.00000 0.00000 0.00001 -0.00001 -0.29447 3 8 6 0.15164 -0.00061 -0.00001 0.31812 -0.00002 1 9 1 -0.00002 -0.00001 -0.29100 0.00001 -0.04873 2 9 1 -0.00001 0.00000 0.13522 0.00001 0.16560 3 9 1 -0.26693 -0.53787 0.00001 -0.52857 0.00003 1 10 1 0.00002 -0.00001 -0.29079 -0.00003 0.04928 2 10 1 -0.00001 0.00000 -0.13552 0.00002 0.16572 3 10 1 -0.26264 0.54018 0.00002 -0.52850 0.00002 1 11 1 0.00001 0.00000 0.15255 -0.00001 -0.00015 2 11 1 0.00000 0.00000 -0.00004 -0.00001 -0.29800 3 11 1 0.20941 -0.00043 0.00000 0.40215 -0.00004 6 7 8 9 10 A" A" A" A' A" Frequencies --- 705.7872 713.6436 823.7323 896.8159 914.5467 Reduced masses --- 1.2313 1.2200 1.2887 5.2063 1.2975 Force constants --- 0.3614 0.3661 0.5152 2.4671 0.6394 IR Intensities --- 159.0618 0.0718 0.4741 6.2190 0.0000 Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 5 0.00000 0.00000 0.00000 -0.00024 0.00000 2 1 5 0.00000 0.00000 0.00000 0.37147 0.00000 3 1 5 -0.06694 -0.00149 -0.01631 0.00000 0.00004 1 2 6 0.00000 0.00000 0.00001 0.12222 0.00000 2 2 6 0.00000 0.00000 0.00000 -0.15048 0.00000 3 2 6 0.04933 0.07288 0.07934 0.00000 -0.06119 1 3 6 0.00000 0.00000 -0.00001 -0.12229 0.00000 2 3 6 0.00000 0.00000 0.00000 -0.15067 0.00000 3 3 6 0.05242 -0.07072 0.07961 0.00000 0.06102 1 4 6 -0.00001 0.00000 -0.00001 0.19127 0.00000 2 4 6 0.00000 0.00000 0.00000 -0.11854 0.00000 3 4 6 0.07284 0.06864 -0.02416 0.00000 0.09691 1 5 6 0.00001 0.00000 0.00001 -0.19102 0.00000 2 5 6 0.00000 0.00000 0.00000 -0.11787 0.00000 3 5 6 0.07579 -0.06539 -0.02474 0.00000 -0.09742 1 6 1 0.00001 0.00000 0.00001 0.19589 0.00000 2 6 1 -0.00001 -0.00001 -0.00001 -0.25460 0.00000 3 6 1 -0.44399 -0.62627 -0.48509 0.00001 0.36175 1 7 1 -0.00001 0.00000 -0.00001 -0.19591 0.00000 2 7 1 -0.00001 0.00000 -0.00002 -0.25490 0.00001 3 7 1 -0.47078 0.60743 -0.48590 -0.00003 -0.36095 1 8 6 0.00000 0.00000 0.00000 0.00005 0.00000 2 8 6 0.00000 0.00000 0.00000 0.28309 0.00000 3 8 6 -0.00528 -0.00012 -0.10716 0.00000 0.00063 1 9 1 -0.00001 0.00001 -0.00001 0.01734 0.00000 2 9 1 -0.00001 0.00000 0.00000 -0.39989 0.00001 3 9 1 -0.35814 -0.33914 0.24859 -0.00002 -0.59516 1 10 1 0.00002 0.00001 0.00001 -0.01696 0.00000 2 10 1 -0.00001 0.00000 -0.00001 -0.39951 0.00000 3 10 1 -0.37234 0.32302 0.25141 0.00002 0.59856 1 11 1 0.00001 0.00000 0.00001 -0.00043 0.00000 2 11 1 0.00000 0.00000 0.00000 0.28102 -0.00001 3 11 1 -0.54185 -0.01187 0.61482 0.00000 -0.00404 11 12 13 14 15 A" A' A' A' A' Frequencies --- 928.2303 957.1883 974.7531 1029.9785 1195.3209 Reduced masses --- 1.2269 3.1978 3.1434 2.1645 1.3510 Force constants --- 0.6228 1.7262 1.7597 1.3529 1.1373 IR Intensities --- 0.0144 3.8125 17.8580 12.9994 0.0096 Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 5 0.00000 -0.00006 -0.00027 -0.00239 0.00029 2 1 5 0.00000 0.08480 0.05203 -0.00039 0.02346 3 1 5 -0.00929 0.00001 -0.00001 0.00000 0.00000 1 2 6 -0.00001 0.02466 0.25658 -0.03011 0.02428 2 2 6 0.00000 0.12385 0.09369 -0.15822 0.04930 3 2 6 -0.02041 0.00000 0.00000 0.00000 0.00000 1 3 6 0.00001 -0.02476 -0.25633 -0.02854 -0.02265 2 3 6 0.00000 0.12614 0.09517 0.15735 0.05225 3 3 6 -0.01989 0.00000 0.00000 0.00000 0.00000 1 4 6 0.00002 0.21549 -0.08158 -0.04711 -0.08089 2 4 6 0.00000 -0.08378 0.00784 0.14390 -0.07173 3 4 6 0.07336 0.00000 0.00000 0.00000 0.00000 1 5 6 -0.00002 -0.21572 0.08131 -0.04539 0.08093 2 5 6 0.00000 -0.08626 0.00632 -0.14425 -0.07408 3 5 6 0.07261 0.00000 0.00000 0.00000 0.00000 1 6 1 -0.00004 -0.13678 0.49376 0.12760 -0.14692 2 6 1 0.00005 0.48374 -0.36800 -0.50187 0.41561 3 6 1 0.17110 -0.00009 0.00009 0.00001 0.00002 1 7 1 0.00004 0.13769 -0.49272 0.12876 0.13662 2 7 1 0.00005 0.48891 -0.36568 0.50042 0.39426 3 7 1 0.16786 -0.00009 0.00008 0.00000 0.00002 1 8 6 0.00000 0.00011 0.00008 0.08893 -0.00093 2 8 6 0.00000 -0.22976 -0.17053 0.00178 0.02692 3 8 6 -0.09155 0.00000 0.00000 0.00000 0.00000 1 9 1 0.00002 0.33021 -0.09515 0.00708 -0.32303 2 9 1 0.00001 0.06867 -0.02274 0.24007 -0.44923 3 9 1 -0.51788 0.00009 -0.00008 0.00001 0.00000 1 10 1 -0.00003 -0.33017 0.09461 0.01061 0.31564 2 10 1 0.00001 0.06573 -0.02388 -0.24292 -0.44002 3 10 1 -0.51317 0.00007 -0.00009 -0.00001 0.00000 1 11 1 0.00000 0.00233 0.00167 0.49276 0.00575 2 11 1 0.00000 -0.24964 -0.17511 0.00183 0.02954 3 11 1 0.62536 -0.00009 0.00009 0.00000 0.00001 16 17 18 19 20 A' A' A' A' A' Frequencies --- 1200.9081 1244.3972 1339.3821 1356.9025 1488.1314 Reduced masses --- 1.4036 1.9758 1.5591 2.7102 1.6787 Force constants --- 1.1927 1.8026 1.6479 2.9401 2.1903 IR Intensities --- 0.0009 11.1197 0.1793 57.4120 10.0432 Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 5 0.01434 -0.06080 0.18229 -0.00128 0.09166 2 1 5 -0.00063 -0.00016 -0.00038 -0.08231 0.00014 3 1 5 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 6 0.04094 0.04530 -0.03504 -0.12553 -0.03802 2 2 6 -0.09482 -0.05139 -0.02656 0.19265 -0.01803 3 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 3 6 0.04260 0.04590 -0.03402 0.12549 -0.03897 2 3 6 0.09333 0.05163 0.02859 0.19073 0.01774 3 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 4 6 0.00225 0.08882 -0.07321 0.03939 -0.03854 2 4 6 0.07773 0.11219 -0.04365 -0.13134 0.06871 3 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 5 6 -0.00089 0.08919 -0.07367 -0.03845 -0.03735 2 5 6 -0.07551 -0.11256 0.04234 -0.13097 -0.07020 3 5 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 1 -0.25356 0.02000 -0.19263 0.23357 -0.07480 2 6 1 0.51985 0.01148 0.27360 -0.56771 0.03015 3 6 1 0.00000 0.00000 0.00000 0.00000 -0.00001 1 7 1 -0.25912 0.01991 -0.19510 -0.22833 -0.07422 2 7 1 -0.53819 -0.01301 -0.27943 -0.56070 -0.02709 3 7 1 0.00001 0.00000 0.00000 0.00000 -0.00001 1 8 6 -0.05363 -0.18474 0.03906 0.00042 0.19302 2 8 6 -0.00002 0.00047 0.00031 0.07924 0.00066 3 8 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 9 1 -0.17505 0.21007 0.28202 -0.01523 -0.25306 2 9 1 -0.20006 0.29703 0.52580 -0.22290 -0.24479 3 9 1 -0.00001 0.00000 0.00000 0.00000 0.00000 1 10 1 -0.18737 0.21115 0.28222 0.00983 -0.25756 2 10 1 0.21681 -0.29845 -0.52846 -0.21236 0.25258 3 10 1 0.00001 0.00000 0.00000 0.00000 0.00000 1 11 1 0.34621 -0.80280 -0.06178 -0.00167 -0.81937 2 11 1 -0.00011 0.00060 0.00031 0.07764 0.00092 3 11 1 0.00000 0.00000 0.00000 0.00000 -0.00001 21 22 23 24 25 A' A' A' A' A' Frequencies --- 1509.8955 1604.9521 3173.1753 3178.8474 3213.9806 Reduced masses --- 1.9627 5.9279 1.0866 1.0890 1.0939 Force constants --- 2.6364 8.9966 6.4460 6.4836 6.6574 IR Intensities --- 1.9039 12.2442 0.7210 13.2561 10.2503 Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000 Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000 Coord Atom Element: 1 1 5 0.00087 0.44617 0.00000 -0.00017 0.00000 2 1 5 -0.00669 0.00007 0.00031 0.00000 -0.00092 3 1 5 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 6 -0.04881 -0.24361 -0.00477 -0.00486 0.00425 2 2 6 -0.02128 0.07521 -0.00168 -0.00111 0.00097 3 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 3 6 0.04797 -0.24422 0.00465 -0.00492 -0.00423 2 3 6 -0.02076 -0.07527 -0.00165 0.00113 0.00096 3 3 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 4 6 0.09895 0.16802 0.04759 0.05087 -0.02176 2 4 6 0.15320 0.08905 -0.02968 -0.03179 0.01083 3 4 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 5 6 -0.09927 0.16853 -0.04660 0.05175 0.02186 2 5 6 0.15181 -0.08956 -0.02904 0.03232 0.01089 3 5 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 1 0.01827 -0.10897 0.05808 0.05847 -0.04857 2 6 1 -0.17800 -0.30057 0.02701 0.02643 -0.02195 3 6 1 0.00000 0.00001 0.00000 0.00000 0.00000 1 7 1 -0.01945 -0.10987 -0.05667 0.05924 0.04827 2 7 1 -0.17793 0.30122 0.02631 -0.02673 -0.02176 3 7 1 0.00000 0.00001 0.00000 0.00000 0.00000 1 8 6 0.00125 -0.25214 -0.00003 -0.00363 0.00000 2 8 6 -0.12287 0.00029 0.03087 -0.00037 0.08126 3 8 6 0.00000 0.00000 0.00000 0.00000 0.00000 1 9 1 -0.33914 -0.08394 -0.55270 -0.58686 0.22393 2 9 1 -0.55047 -0.32697 0.35117 0.37310 -0.13690 3 9 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 10 1 0.33492 -0.08454 0.54133 -0.59715 -0.22509 2 10 1 -0.54643 0.32852 0.34380 -0.37950 -0.13759 3 10 1 0.00000 0.00000 0.00000 0.00000 0.00000 1 11 1 -0.00526 0.31686 0.00001 0.00604 -0.00014 2 11 1 -0.14230 0.00026 -0.38052 0.00455 -0.92089 3 11 1 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 A' A' Frequencies --- 3265.1007 3266.2963 Reduced masses --- 1.0934 1.0942 Force constants --- 6.8677 6.8780 IR Intensities --- 0.3066 0.0111 Raman Activities --- 0.0000 0.0000 Depolarizations --- 0.0000 0.0000 Coord Atom Element: 1 1 5 0.00129 0.00779 2 1 5 -0.00405 0.00068 3 1 5 0.00000 0.00000 1 2 6 -0.06472 -0.04650 2 2 6 -0.02958 -0.02084 3 2 6 0.00000 0.00000 1 3 6 0.04595 -0.06518 2 3 6 -0.02108 0.02933 3 3 6 0.00000 0.00000 1 4 6 -0.00701 -0.00398 2 4 6 0.00605 0.00373 3 4 6 0.00000 0.00000 1 5 6 0.00531 -0.00601 2 5 6 0.00447 -0.00547 3 5 6 0.00000 0.00000 1 6 1 0.72750 0.51893 2 6 1 0.34805 0.24874 3 6 1 0.00000 0.00000 1 7 1 -0.51761 0.72904 2 7 1 0.24699 -0.34854 3 7 1 0.00000 0.00000 1 8 6 0.00019 0.00111 2 8 6 0.00359 -0.00059 3 8 6 0.00000 0.00000 1 9 1 0.07290 0.04149 2 9 1 -0.04639 -0.02665 3 9 1 0.00000 0.00000 1 10 1 -0.05511 0.06267 2 10 1 -0.03498 0.04010 3 10 1 0.00000 0.00000 1 11 1 -0.00032 -0.00185 2 11 1 -0.03424 0.00555 3 11 1 0.00000 0.00000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A" A" A' Frequencies -- 366.8093 411.0727 487.3274 Red. masses -- 3.4171 3.3835 6.4194 Frc consts -- 0.2709 0.3369 0.8982 IR Inten -- 3.6429 0.0001 0.8450 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.40 0.00 0.00 0.00 0.20 0.00 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.24 0.22 0.25 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.23 0.22 -0.25 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 -0.23 -0.25 0.20 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.23 -0.25 -0.20 0.00 6 1 0.00 0.00 -0.54 0.00 0.00 0.32 0.37 -0.06 0.00 7 1 0.00 0.00 -0.54 0.00 0.00 -0.32 0.37 0.06 0.00 8 6 0.00 0.00 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 -0.54 -0.29 0.14 0.00 10 1 0.00 0.00 -0.26 0.00 0.00 0.54 -0.29 -0.14 0.00 11 1 0.00 0.00 0.21 0.00 0.00 0.00 0.15 0.00 0.00 4 5 6 A" A' A" Frequencies -- 592.4541 600.3595 705.7872 Red. masses -- 4.0312 7.5007 1.2313 Frc consts -- 0.8337 1.5929 0.3614 IR Inten -- 3.8025 4.0273 159.0618 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.14 0.00 0.58 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 0.16 -0.24 -0.03 0.00 0.00 0.00 0.05 3 6 0.00 0.00 0.16 0.23 -0.03 0.00 0.00 0.00 0.05 4 6 0.00 0.00 -0.23 -0.19 -0.06 0.00 0.00 0.00 0.07 5 6 0.00 0.00 -0.23 0.20 -0.06 0.00 0.00 0.00 0.08 6 1 0.00 0.00 0.04 -0.09 -0.33 0.00 0.00 0.00 -0.44 7 1 0.00 0.00 0.04 0.09 -0.33 0.00 0.00 0.00 -0.47 8 6 0.00 0.00 0.32 0.00 -0.29 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 -0.53 -0.05 0.17 0.00 0.00 0.00 -0.36 10 1 0.00 0.00 -0.53 0.05 0.17 0.00 0.00 0.00 -0.37 11 1 0.00 0.00 0.40 0.00 -0.30 0.00 0.00 0.00 -0.54 7 8 9 A" A" A' Frequencies -- 713.6436 823.7323 896.8159 Red. masses -- 1.2200 1.2887 5.2063 Frc consts -- 0.3661 0.5152 2.4671 IR Inten -- 0.0718 0.4741 6.2190 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.37 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.08 0.12 -0.15 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.08 -0.12 -0.15 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.02 0.19 -0.12 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.02 -0.19 -0.12 0.00 6 1 0.00 0.00 -0.63 0.00 0.00 -0.49 0.20 -0.25 0.00 7 1 0.00 0.00 0.61 0.00 0.00 -0.49 -0.20 -0.25 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.28 0.00 9 1 0.00 0.00 -0.34 0.00 0.00 0.25 0.02 -0.40 0.00 10 1 0.00 0.00 0.32 0.00 0.00 0.25 -0.02 -0.40 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.61 0.00 0.28 0.00 10 11 12 A" A" A' Frequencies -- 914.5467 928.2303 957.1883 Red. masses -- 1.2975 1.2269 3.1978 Frc consts -- 0.6394 0.6228 1.7262 IR Inten -- 0.0000 0.0144 3.8125 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.02 0.02 0.12 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.02 -0.02 0.13 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.07 0.22 -0.08 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.07 -0.22 -0.09 0.00 6 1 0.00 0.00 0.36 0.00 0.00 0.17 -0.14 0.48 0.00 7 1 0.00 0.00 -0.36 0.00 0.00 0.17 0.14 0.49 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.23 0.00 9 1 0.00 0.00 -0.60 0.00 0.00 -0.52 0.33 0.07 0.00 10 1 0.00 0.00 0.60 0.00 0.00 -0.51 -0.33 0.07 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.63 0.00 -0.25 0.00 13 14 15 A' A' A' Frequencies -- 974.7531 1029.9785 1195.3209 Red. masses -- 3.1434 2.1645 1.3510 Frc consts -- 1.7597 1.3529 1.1373 IR Inten -- 17.8580 12.9994 0.0096 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 0.26 0.09 0.00 -0.03 -0.16 0.00 0.02 0.05 0.00 3 6 -0.26 0.10 0.00 -0.03 0.16 0.00 -0.02 0.05 0.00 4 6 -0.08 0.01 0.00 -0.05 0.14 0.00 -0.08 -0.07 0.00 5 6 0.08 0.01 0.00 -0.05 -0.14 0.00 0.08 -0.07 0.00 6 1 0.49 -0.37 0.00 0.13 -0.50 0.00 -0.15 0.42 0.00 7 1 -0.49 -0.37 0.00 0.13 0.50 0.00 0.14 0.39 0.00 8 6 0.00 -0.17 0.00 0.09 0.00 0.00 0.00 0.03 0.00 9 1 -0.10 -0.02 0.00 0.01 0.24 0.00 -0.32 -0.45 0.00 10 1 0.09 -0.02 0.00 0.01 -0.24 0.00 0.32 -0.44 0.00 11 1 0.00 -0.18 0.00 0.49 0.00 0.00 0.01 0.03 0.00 16 17 18 A' A' A' Frequencies -- 1200.9081 1244.3972 1339.3821 Red. masses -- 1.4036 1.9758 1.5591 Frc consts -- 1.1927 1.8026 1.6479 IR Inten -- 0.0009 11.1197 0.1793 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 2 6 0.04 -0.09 0.00 0.05 -0.05 0.00 -0.04 -0.03 0.00 3 6 0.04 0.09 0.00 0.05 0.05 0.00 -0.03 0.03 0.00 4 6 0.00 0.08 0.00 0.09 0.11 0.00 -0.07 -0.04 0.00 5 6 0.00 -0.08 0.00 0.09 -0.11 0.00 -0.07 0.04 0.00 6 1 -0.25 0.52 0.00 0.02 0.01 0.00 -0.19 0.27 0.00 7 1 -0.26 -0.54 0.00 0.02 -0.01 0.00 -0.20 -0.28 0.00 8 6 -0.05 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 9 1 -0.18 -0.20 0.00 0.21 0.30 0.00 0.28 0.53 0.00 10 1 -0.19 0.22 0.00 0.21 -0.30 0.00 0.28 -0.53 0.00 11 1 0.35 0.00 0.00 -0.80 0.00 0.00 -0.06 0.00 0.00 19 20 21 A' A' A' Frequencies -- 1356.9025 1488.1314 1509.8955 Red. masses -- 2.7102 1.6787 1.9627 Frc consts -- 2.9401 2.1903 2.6364 IR Inten -- 57.4120 10.0432 1.9039 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.08 0.00 0.09 0.00 0.00 0.00 -0.01 0.00 2 6 -0.13 0.19 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 3 6 0.13 0.19 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 4 6 0.04 -0.13 0.00 -0.04 0.07 0.00 0.10 0.15 0.00 5 6 -0.04 -0.13 0.00 -0.04 -0.07 0.00 -0.10 0.15 0.00 6 1 0.23 -0.57 0.00 -0.07 0.03 0.00 0.02 -0.18 0.00 7 1 -0.23 -0.56 0.00 -0.07 -0.03 0.00 -0.02 -0.18 0.00 8 6 0.00 0.08 0.00 0.19 0.00 0.00 0.00 -0.12 0.00 9 1 -0.02 -0.22 0.00 -0.25 -0.24 0.00 -0.34 -0.55 0.00 10 1 0.01 -0.21 0.00 -0.26 0.25 0.00 0.33 -0.55 0.00 11 1 0.00 0.08 0.00 -0.82 0.00 0.00 -0.01 -0.14 0.00 22 23 24 A' A' A' Frequencies -- 1604.9521 3173.1753 3178.8474 Red. masses -- 5.9279 1.0866 1.0890 Frc consts -- 8.9966 6.4460 6.4836 IR Inten -- 12.2442 0.7210 13.2561 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.24 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.24 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.17 0.09 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 5 6 0.17 -0.09 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 6 1 -0.11 -0.30 0.00 0.06 0.03 0.00 0.06 0.03 0.00 7 1 -0.11 0.30 0.00 -0.06 0.03 0.00 0.06 -0.03 0.00 8 6 -0.25 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 9 1 -0.08 -0.33 0.00 -0.55 0.35 0.00 -0.59 0.37 0.00 10 1 -0.08 0.33 0.00 0.54 0.34 0.00 -0.60 -0.38 0.00 11 1 0.32 0.00 0.00 0.00 -0.38 0.00 0.01 0.00 0.00 25 26 27 A' A' A' Frequencies -- 3213.9806 3265.1007 3266.2963 Red. masses -- 1.0939 1.0934 1.0942 Frc consts -- 6.6574 6.8677 6.8780 IR Inten -- 10.2503 0.3066 0.0111 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.06 -0.03 0.00 -0.05 -0.02 0.00 3 6 0.00 0.00 0.00 0.05 -0.02 0.00 -0.07 0.03 0.00 4 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 6 1 -0.05 -0.02 0.00 0.73 0.35 0.00 0.52 0.25 0.00 7 1 0.05 -0.02 0.00 -0.52 0.25 0.00 0.73 -0.35 0.00 8 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.22 -0.14 0.00 0.07 -0.05 0.00 0.04 -0.03 0.00 10 1 -0.23 -0.14 0.00 -0.06 -0.03 0.00 0.06 0.04 0.00 11 1 0.00 -0.92 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 ------------------- - THERMOCHEMISTRY - ------------------- TEMPERATURE 298.150 KELVIN. PRESSURE 1.00000 ATM. ATOM 1 HAS ATOMIC NUMBER 5 AND MASS 11.00931 ATOM 2 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 3 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 4 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 5 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 6 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 7 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 8 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 9 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 10 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 11 HAS ATOMIC NUMBER 1 AND MASS 1.00783 Molecular mass: 76.04843 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 272.07267 363.91119 635.98386 X 1.00000 0.00074 0.00000 Y -0.00074 1.00000 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.31835 0.23801 0.13619 ROTATIONAL CONSTANTS (GHZ) 6.63331 4.95929 2.83772 ZERO-POINT VIBRATIONAL ENERGY 223940.9 (JOULES/MOL) 53.52316 (KCAL/MOL) 0.0852946 (HARTREE/PARTICLE) WARNING-- EXPLICIT CONSIDERATION OF 5 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 527.75 591.44 701.15 852.40 863.78 (KELVIN) 1015.46 1026.77 1185.16 1290.31 1315.82 1335.51 1377.17 1402.44 1481.90 1719.79 1727.83 1790.40 1927.06 1952.27 2141.08 2172.39 2309.15 4565.47 4573.63 4624.17 4697.72 4699.44 SUM OF THERMAL ENERGIES: 0.0899664 (HARTREE/PARTICLE) SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -216.3371273 (HARTREE/PARTICLE) E CV S JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN TOTAL 236206.755 76.188 292.188 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 3718.457 12.472 162.766 ROTATIONAL 3718.457 12.472 107.304 VIBRATIONAL 228769.841 51.244 22.117 VIBRATION 1 3094.776 6.446 4.574 VIBRATION 2 3243.111 6.051 3.861 VIBRATION 3 3528.319 5.348 2.889 VIBRATION 4 3974.668 4.384 1.936 VIBRATION 5 4010.402 4.314 1.879 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 56.455 18.209 69.835 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 38.902 ROTATIONAL 0.889 2.981 25.646 VIBRATIONAL 54.677 12.248 5.286 VIBRATION 1 0.740 1.541 1.093 VIBRATION 2 0.775 1.446 0.923 VIBRATION 3 0.843 1.278 0.691 VIBRATION 4 0.950 1.048 0.463 VIBRATION 5 0.959 1.031 0.449 Q LOG10(Q) LN(Q) TOTAL BOT 0.279414E-26 -26.553751 -61.854366 TOTAL V=0 0.477273E+13 12.678767 28.481846 VIB (BOT) 0.119327E-38 -38.923260 -89.624118 VIB (BOT) 1 0.497412E+00 -0.303283 -0.698336 VIB (BOT) 2 0.430048E+00 -0.366483 -0.843858 VIB (BOT) 3 0.341030E+00 -0.467207 -1.075785 VIB (BOT) 4 0.253992E+00 -0.595180 -1.370453 VIB (BOT) 5 0.248627E+00 -0.604452 -1.391801 VIB (V=0) 0.203825E+01 0.309258 0.712094 VIB (V=0) 1 0.120528E+01 0.081088 0.186711 VIB (V=0) 2 0.115950E+01 0.064271 0.147990 VIB (V=0) 3 0.110523E+01 0.043452 0.100052 VIB (V=0) 4 0.106081E+01 0.025639 0.059036 VIB (V=0) 5 0.105840E+01 0.024652 0.056762 ELECTRONIC 0.100000E+01 0.000000 0.000000 TRANSLATIONAL 0.260673E+08 7.416096 17.076192 ROTATIONAL 0.898282E+05 4.953413 11.405654 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000008556 0.000000000 0.000070842 2 6 -0.000177186 0.000000000 -0.000052487 3 6 0.000155802 0.000000000 0.000010182 4 6 0.000089181 0.000000000 0.000013282 5 6 -0.000107830 0.000000000 -0.000123739 6 1 0.000026752 0.000000000 0.000007145 7 1 -0.000023517 0.000000000 0.000012628 8 6 0.000017855 0.000000000 0.000057506 9 1 0.000012502 0.000000000 0.000004874 10 1 0.000017880 0.000000000 -0.000003386 11 1 -0.000019994 0.000000000 0.000003153 ------------------------------------------------------------------- MAX 0.000177186 RMS 0.000056331 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 C 1 0.000033( 1) 3 C 1 0.000107( 2) 2 0.000341( 11) 4 C 2 0.000117( 3) 1 0.000249( 12) 3 0.000000( 20) 0 5 C 3 -0.000135( 4) 1 0.000192( 13) 2 0.000000( 21) 0 6 H 2 -0.000014( 5) 1 0.000048( 14) 3 0.000000( 22) 0 7 H 3 -0.000010( 6) 1 -0.000050( 15) 2 0.000000( 23) 0 8 C 4 -0.000042( 7) 2 0.000138( 16) 1 0.000000( 24) 0 9 H 4 0.000007( 8) 2 0.000023( 17) 1 0.000000( 25) 0 10 H 5 0.000016( 9) 3 0.000017( 18) 1 0.000000( 26) 0 11 H 8 -0.000018( 10) 4 -0.000020( 19) 2 0.000000( 27) 0 ------------------------------------------------------------------------ MAX 0.000340697 RMS 0.000103240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R3 R4 R5 R6 R2 0.82066 R3 0.29644 0.60665 R4 0.17504 -0.02524 0.53014 R5 -0.20412 -0.01550 -0.10852 0.47344 R6 0.00118 0.00014 0.00288 -0.00086 0.37476 R7 -0.00062 -0.00108 0.00140 0.00088 -0.00004 R8 -0.22083 -0.15077 0.05315 0.02237 -0.00039 R9 -0.00047 0.00267 0.00274 0.00182 0.00083 R10 0.00519 0.00829 -0.00764 0.01119 0.00006 R11 0.00229 -0.00452 0.00907 -0.01051 0.00015 A3 1.86043 1.19679 0.49635 -0.74464 0.00180 A4 1.98489 1.03230 0.93353 -1.00271 -0.01599 A5 0.99895 0.83178 0.00359 -0.19546 -0.00191 A6 0.03710 0.00702 -0.03676 -0.00442 0.00281 A7 0.00126 0.03912 -0.01537 -0.02549 0.00071 A8 0.86543 0.27759 0.71326 -0.60680 0.00580 A9 -0.00864 -0.01178 0.05055 -0.00256 -0.00231 A10 -0.04522 -0.07005 0.04182 0.01466 -0.00006 A11 -0.03360 0.02238 -0.06288 0.06388 0.00126 R7 R8 R9 R10 R11 R7 0.37484 R8 0.00243 0.52799 R9 0.00006 0.00099 0.35643 R10 0.00083 -0.00958 0.00021 0.35646 R11 0.00015 0.00937 0.00106 0.00106 0.36263 A3 -0.00479 -0.88310 0.00319 0.03219 0.01580 A4 -0.00150 -0.75771 -0.00129 0.00859 0.03812 A5 -0.02657 -0.61862 0.00848 0.04512 -0.01245 A6 0.00071 -0.00710 0.00259 0.00003 -0.00120 A7 0.00279 -0.00357 0.00003 0.00259 -0.00120 A8 0.00423 -0.18386 -0.02808 -0.01413 0.04610 A9 -0.00006 -0.02517 -0.00180 -0.00142 0.00086 A10 -0.00231 0.06364 -0.00142 -0.00182 0.00087 A11 -0.00126 0.01048 -0.00068 0.00068 -0.00001 A3 A4 A5 A6 A7 A3 7.97060 A4 8.24170 9.93619 A5 4.39986 3.91714 3.38291 A6 0.02424 0.15144 0.00203 0.20783 A7 0.00902 -0.04003 0.16688 0.00307 0.20771 A8 3.63501 4.97712 1.19970 -0.01828 -0.03412 A9 -0.04135 0.00189 -0.03531 0.00566 0.00005 A10 -0.28874 -0.13086 -0.30119 0.00004 0.00566 A11 -0.16573 -0.34994 0.02982 -0.00537 0.00537 A8 A9 A10 A11 A8 3.46882 A9 0.15694 0.27213 A10 0.03212 0.00681 0.27214 A11 -0.28784 0.00195 -0.00194 0.27256 Eigenvalues --- 0.09707 0.12337 0.19598 0.24089 0.25085 Eigenvalues --- 0.26740 0.29992 0.34530 0.35521 0.36178 Eigenvalues --- 0.36865 0.37283 0.37949 0.39357 0.41178 Eigenvalues --- 0.43706 0.50723 3.03577 22.33076 Angle between quadratic step and forces= 69.63 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.74394 0.00003 0.00000 -0.00026 -0.00026 2.74368 R3 2.74341 0.00011 0.00000 0.00028 0.00028 2.74368 R4 2.71642 0.00012 0.00000 0.00055 0.00055 2.71697 R5 2.71752 -0.00014 0.00000 -0.00055 -0.00055 2.71697 R6 2.04459 -0.00001 0.00000 -0.00007 -0.00007 2.04452 R7 2.04452 -0.00001 0.00000 -0.00001 -0.00001 2.04452 R8 2.67001 -0.00004 0.00000 -0.00011 -0.00011 2.66990 R9 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R10 2.05806 0.00002 0.00000 0.00004 0.00004 2.05810 R11 2.05320 -0.00002 0.00000 -0.00005 -0.00005 2.05315 A3 2.43385 0.00034 0.00000 0.00021 0.00021 2.43406 A4 1.84128 0.00025 0.00000 -0.00047 -0.00047 1.84081 A5 1.84056 0.00019 0.00000 0.00026 0.00026 1.84081 A6 2.33349 0.00005 0.00000 0.00069 0.00069 2.33418 A7 2.33478 -0.00005 0.00000 -0.00061 -0.00061 2.33418 A8 2.15162 0.00014 0.00000 0.00021 0.00021 2.15184 A9 2.05495 0.00002 0.00000 -0.00010 -0.00010 2.05485 A10 2.05451 0.00002 0.00000 0.00034 0.00034 2.05485 A11 2.06820 -0.00002 0.00000 -0.00011 -0.00011 2.06809 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.360894D-07 Optimization completed. -- Stationary point found. --------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.452 -DE/DX = 0.000033 ! ! R3 1.4517 -DE/DX = 0.000107 ! ! R4 1.4375 -DE/DX = 0.000117 ! ! R5 1.4381 -DE/DX = -0.000135 ! ! R6 1.0819 -DE/DX = -0.000014 ! ! R7 1.0819 -DE/DX = -0.00001 ! ! R8 1.4129 -DE/DX = -0.000042 ! ! R9 1.0891 -DE/DX = 0.000007 ! ! R10 1.0891 -DE/DX = 0.000016 ! ! R11 1.0865 -DE/DX = -0.000018 ! ! A3 139.4494 -DE/DX = 0.000341 ! ! A4 105.4975 -DE/DX = 0.000249 ! ! A5 105.4562 -DE/DX = 0.000192 ! ! A6 133.6989 -DE/DX = 0.000048 ! ! A7 133.7732 -DE/DX = -0.00005 ! ! A8 123.279 -DE/DX = 0.000138 ! ! A9 117.7402 -DE/DX = 0.000023 ! ! A10 117.7149 -DE/DX = 0.000017 ! ! A11 118.4991 -DE/DX = -0.00002 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|FREQ|RMP2-FC|4-21G|C5H5B1|PCUSER|18-Sep-1995|1||#RHF/4-21 G FREQ=NUMERICAL MP2||BC5H5||0,1|B|C,1,R2|C,1,R3,2,A3|C,2,R4,1,A4,3,0. ,0|C,3,R5,1,A5,2,0.,0|H,2,R6,1,A6,3,180.,0|H,3,R7,1,A7,2,180.,0|C,4,R8 ,2,A8,1,0.,0|H,4,R9,2,A9,1,180.,0|H,5,R10,3,A10,1,180.,0|H,8,R11,4,A11 ,2,180.,0||R2=1.45202876|R3=1.45174805|R4=1.43746839|R5=1.43805173|R6= 1.08194931|R7=1.08191493|R8=1.41290733|R9=1.08909096|R10=1.08907885|R1 1=1.08650467|A3=139.44936008|A4=105.49752322|A5=105.45623452|A6=133.69 885244|A7=133.77324694|A8=123.27901195|A9=117.74022075|A10=117.7149146 4|A11=118.49914544||Version=486-Windows-G92/DFT-RevG.3|State=1-A'|HF=- 216.4270937|MP2=-216.9113741|RMSD=6.665e-009|RMSF=5.633e-005|Dipole=-0 .1897679,0.,-0.0700691|DipoleDeriv=0.3811881,0.,0.0852387,0.,0.1937536 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 2 days 18 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 92.