Entering Link 1 = L1.EXE PID= 3510. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 04-Mar-1997 *********************************************** %chk=631sd Default route: MaxDisk=100000000 SCF=Direct ---------------------- # RHF/6-31G* B3LYP OPT ---------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------------- Carbene isomer of dimer deposition tool --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 H 1 R3 2 A3 O 1 R4 2 A4 3 D4 0 H 2 R5 1 A5 3 D5 0 O 2 R6 1 A6 5 D6 0 C 4 R7 1 A7 2 D7 0 C 7 R8 4 A8 1 D8 0 Variables: R2 1.35235 R3 1.0853 R4 1.41264 R5 1.08521 R6 1.41282 R7 1.40214 R8 1.35043 A3 137.01256 A4 109.12573 A5 137.01963 A6 109.12839 A7 106.52554 A8 125.6423 D4 -179.89737 D5 -0.03305 D6 179.91206 D7 -0.13987 D8 -179.70865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.3524 estimate D2E/DX2 ! ! R2 R(3,1) 1.0853 estimate D2E/DX2 ! ! R3 R(4,1) 1.4126 estimate D2E/DX2 ! ! R4 R(5,2) 1.0852 estimate D2E/DX2 ! ! R5 R(6,2) 1.4128 estimate D2E/DX2 ! ! R6 R(7,4) 1.4021 estimate D2E/DX2 ! ! R7 R(7,6) 1.4016 estimate D2E/DX2 ! ! R8 R(8,7) 1.3504 estimate D2E/DX2 ! ! A1 A(2,1,3) 137.0126 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1257 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.8616 estimate D2E/DX2 ! ! A4 A(1,2,5) 137.0196 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.1284 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.8519 estimate D2E/DX2 ! ! A7 A(1,4,7) 106.5255 estimate D2E/DX2 ! ! A8 A(2,6,7) 106.5307 estimate D2E/DX2 ! ! A9 A(4,7,6) 108.689 estimate D2E/DX2 ! ! A10 A(4,7,8) 125.6423 estimate D2E/DX2 ! ! A11 A(6,7,8) 125.6687 estimate D2E/DX2 ! ! D1 D(5,2,1,3) -0.0331 estimate D2E/DX2 ! ! D2 D(5,2,1,4) -179.9304 estimate D2E/DX2 ! ! D3 D(6,2,1,3) 179.879 estimate D2E/DX2 ! ! D4 D(6,2,1,4) -0.0184 estimate D2E/DX2 ! ! D5 D(7,4,1,2) -0.1399 estimate D2E/DX2 ! ! D6 D(7,4,1,3) 179.9366 estimate D2E/DX2 ! ! D7 D(7,6,2,1) 0.1693 estimate D2E/DX2 ! ! D8 D(7,6,2,5) -179.8962 estimate D2E/DX2 ! ! D9 D(6,7,4,1) 0.2452 estimate D2E/DX2 ! ! D10 D(8,7,4,1) -179.7086 estimate D2E/DX2 ! ! D11 D(4,7,6,2) -0.256 estimate D2E/DX2 ! ! D12 D(8,7,6,2) 179.6979 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 41 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.352352 3 1 0.740001 0.000000 -0.793903 4 8 -1.334664 0.002391 -0.462841 5 1 0.739839 -0.000427 2.146277 6 8 -1.334813 0.002819 1.815314 7 6 -2.151906 0.000573 0.676506 8 6 -3.502330 -0.003668 0.676288 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352352 0.000000 3 H 1.085303 2.270245 0.000000 4 O 1.412641 2.253056 2.100915 0.000000 5 H 2.270213 1.085209 2.940180 3.333327 0.000000 6 O 2.253242 1.412823 3.333598 2.278155 2.100887 7 C 2.255739 2.255541 3.244260 1.402141 3.243827 8 C 3.567029 3.566987 4.489861 2.448761 4.489641 6 7 8 6 O 0.000000 7 C 1.401617 0.000000 8 C 2.448582 1.350431 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.281088 -0.676067 0.001351 2 6 1.280881 0.676285 0.001496 3 1 2.021211 -1.469856 0.001776 4 8 -0.053503 -1.139112 -0.002010 5 1 2.020598 1.470323 0.002518 6 8 -0.054000 1.139044 -0.002194 7 6 -0.870920 0.000110 -0.000634 8 6 -2.221347 -0.000315 0.002677 ---------------------------------------------------------- Rotational constants (GHZ): 8.8918339 4.3632822 2.9269989 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8931534822 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.207D-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -303.836005030 A.U. after 18 cycles Convg = 0.3473D-08 -V/T = 2.0095 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23233 -19.23230 -10.31311 -10.28093 -10.28016 Alpha occ. eigenvalues -- -10.24334 -1.15159 -1.05611 -0.81845 -0.71994 Alpha occ. eigenvalues -- -0.66032 -0.60561 -0.52498 -0.49327 -0.48898 Alpha occ. eigenvalues -- -0.43359 -0.39746 -0.38611 -0.30913 -0.29511 Alpha occ. eigenvalues -- -0.21144 Alpha virt. eigenvalues -- -0.13112 -0.00381 0.04282 0.07718 0.10960 Alpha virt. eigenvalues -- 0.11021 0.17498 0.19453 0.32925 0.35496 Alpha virt. eigenvalues -- 0.37277 0.45011 0.49259 0.51362 0.55260 Alpha virt. eigenvalues -- 0.55426 0.55795 0.56344 0.58888 0.61683 Alpha virt. eigenvalues -- 0.63199 0.63930 0.66026 0.79541 0.80450 Alpha virt. eigenvalues -- 0.90784 0.93867 0.95441 0.96334 0.99179 Alpha virt. eigenvalues -- 1.00575 1.06883 1.12988 1.29116 1.34283 Alpha virt. eigenvalues -- 1.35707 1.36289 1.37164 1.43514 1.53774 Alpha virt. eigenvalues -- 1.56002 1.61704 1.64227 1.70694 1.70721 Alpha virt. eigenvalues -- 1.79572 1.81099 1.88448 1.90644 1.96709 Alpha virt. eigenvalues -- 2.00988 2.11090 2.16206 2.18801 2.21852 Alpha virt. eigenvalues -- 2.32005 2.36760 2.43262 2.51217 2.52621 Alpha virt. eigenvalues -- 2.61376 2.67724 2.71159 2.80162 2.85149 Alpha virt. eigenvalues -- 2.98872 3.10973 3.87465 3.96021 4.10501 Alpha virt. eigenvalues -- 4.11891 4.33334 4.42537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811983 0.613562 0.369610 0.247545 -0.034012 -0.040347 2 C 0.613562 4.812199 -0.034008 -0.040376 0.369613 0.247558 3 H 0.369610 -0.034008 0.494098 -0.031936 0.000948 0.002437 4 O 0.247545 -0.040376 -0.031936 8.128566 0.002440 -0.046109 5 H -0.034012 0.369613 0.000948 0.002440 0.494140 -0.031942 6 O -0.040347 0.247558 0.002437 -0.046109 -0.031942 8.128333 7 C -0.042897 -0.042913 0.004082 0.245894 0.004084 0.246039 8 C 0.003213 0.003211 -0.000130 -0.037544 -0.000130 -0.037581 7 8 1 C -0.042897 0.003213 2 C -0.042913 0.003211 3 H 0.004082 -0.000130 4 O 0.245894 -0.037544 5 H 0.004084 -0.000130 6 O 0.246039 -0.037581 7 C 4.592946 0.470122 8 C 0.470122 5.716874 Total atomic charges: 1 1 C 0.071345 2 C 0.071155 3 H 0.194900 4 O -0.468479 5 H 0.194860 6 O -0.468389 7 C 0.522643 8 C -0.118034 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.266245 2 C 0.266014 3 H 0.000000 4 O -0.468479 5 H 0.000000 6 O -0.468389 7 C 0.522643 8 C -0.118034 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 406.5191 Charge= 0.0000 electrons Dipole moment (Debye): X= 4.4182 Y= 0.0012 Z= 0.0016 Tot= 4.4182 Quadrupole moment (Debye-Ang): XX= -35.2720 YY= -31.6430 ZZ= -34.9389 XY= -0.0031 XZ= 0.0178 YZ= 0.0017 Octapole moment (Debye-Ang**2): XXX= 43.6439 YYY= 0.0040 ZZZ= -0.0403 XYY= 7.9226 XXY= 0.0040 XXZ= -0.0249 XZZ= 2.7042 YZZ= 0.0006 YYZ= 0.0096 XYZ= 0.0020 Hexadecapole moment (Debye-Ang**3): XXXX= -425.8579 YYYY= -151.2392 ZZZZ= -32.7551 XXXY= -0.0384 XXXZ= 0.1541 YYYX= -0.0011 YYYZ= 0.0031 ZZZX= 0.0290 ZZZY= 0.0001 XXYY= -64.4706 XXZZ= -73.8554 YYZZ= -31.7756 XXYZ= 0.0061 YYXZ= 0.0150 ZZXY= -0.0035 N-N= 2.048931534822D+02 E-N=-1.119263385040D+03 KE= 3.009876465628D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013958819 0.000076328 0.020902211 2 6 -0.013969972 0.000091522 -0.020866512 3 1 -0.001319398 -0.000027778 0.007157437 4 8 -0.004047226 -0.000117817 0.010781618 5 1 -0.001271063 -0.000006063 -0.007114982 6 8 -0.003859442 -0.000156084 -0.010682324 7 6 0.046036942 0.000135446 -0.000171706 8 6 -0.007611024 0.000004446 -0.000005741 ------------------------------------------------------------------- Cartesian Forces: Max 0.046036942 RMS 0.012593964 Internal Forces: Max 0.028433366 RMS 0.009171491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01604 0.01667 0.02041 0.02364 0.02551 Eigenvalues --- 0.16000 0.16000 0.22557 0.24720 0.25000 Eigenvalues --- 0.35361 0.35372 0.40475 0.41200 0.43919 Eigenvalues --- 0.44946 0.52541 0.549301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.40668187D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02992729 RMS(Int)= 0.00038927 Iteration 2 RMS(Cart)= 0.00035436 RMS(Int)= 0.00005420 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00005343 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 -0.02843 0.00000 -0.05279 -0.05288 2.50270 R2 2.05093 -0.00614 0.00000 -0.01704 -0.01704 2.03388 R3 2.66951 -0.01451 0.00000 -0.03333 -0.03336 2.63615 R4 2.05075 -0.00607 0.00000 -0.01686 -0.01686 2.03389 R5 2.66985 -0.01459 0.00000 -0.03351 -0.03354 2.63631 R6 2.64966 -0.01969 0.00000 -0.04169 -0.04162 2.60805 R7 2.64867 -0.01947 0.00000 -0.04112 -0.04105 2.60762 R8 2.55195 0.00761 0.00000 0.01370 0.01370 2.56564 A1 2.39132 -0.00625 0.00000 -0.03170 -0.03165 2.35967 A2 1.90460 0.00447 0.00000 0.01515 0.01504 1.91964 A3 1.98726 0.00178 0.00000 0.01655 0.01661 2.00387 A4 2.39144 -0.00622 0.00000 -0.03157 -0.03151 2.35993 A5 1.90465 0.00439 0.00000 0.01482 0.01470 1.91935 A6 1.98709 0.00183 0.00000 0.01675 0.01681 2.00390 A7 1.85922 -0.00969 0.00000 -0.03712 -0.03707 1.82215 A8 1.85931 -0.00967 0.00000 -0.03700 -0.03695 1.82237 A9 1.89698 0.01050 0.00000 0.04415 0.04428 1.94126 A10 2.19287 -0.00525 0.00000 -0.02210 -0.02216 2.17071 A11 2.19333 -0.00524 0.00000 -0.02205 -0.02212 2.17122 D1 -0.00058 0.00000 0.00000 0.00008 0.00008 -0.00049 D2 -3.14038 -0.00003 0.00000 -0.00064 -0.00062 -3.14100 D3 3.13948 0.00004 0.00000 0.00114 0.00112 3.14060 D4 -0.00032 0.00001 0.00000 0.00041 0.00042 0.00010 D5 -0.00244 0.00003 0.00000 0.00083 0.00082 -0.00162 D6 3.14049 0.00001 0.00000 0.00035 0.00033 3.14082 D7 0.00296 -0.00004 0.00000 -0.00151 -0.00149 0.00146 D8 -3.13978 -0.00002 0.00000 -0.00077 -0.00073 -3.14052 D9 0.00428 -0.00003 0.00000 -0.00166 -0.00169 0.00259 D10 -3.13651 -0.00003 0.00000 -0.00124 -0.00124 -3.13775 D11 -0.00447 0.00004 0.00000 0.00191 0.00193 -0.00254 D12 3.13632 0.00004 0.00000 0.00149 0.00148 3.13780 Item Value Threshold Converged? Maximum Force 0.028433 0.000450 NO RMS Force 0.009171 0.000300 NO Maximum Displacement 0.083481 0.001800 NO RMS Displacement 0.029988 0.001200 NO Predicted change in Energy=-3.146670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.255941 -0.000330 -0.662204 2 6 1.256105 -0.000231 0.662168 3 1 2.014242 -0.000457 -1.425989 4 8 -0.055081 0.001183 -1.138870 5 1 2.014397 -0.000616 1.425964 6 8 -0.055018 0.001223 1.138804 7 6 -0.834450 0.000026 0.000124 8 6 -2.192124 -0.003430 -0.000105 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324371 0.000000 3 H 1.076285 2.221525 0.000000 4 O 1.394988 2.227767 2.089147 0.000000 5 H 2.221644 1.076286 2.851953 3.295621 0.000000 6 O 2.227610 1.395073 3.295452 2.277675 2.089245 7 C 2.192809 2.192879 3.185725 1.380118 3.185741 8 C 3.511060 3.511253 4.441472 2.421521 4.441678 6 7 8 6 O 0.000000 7 C 1.379894 0.000000 8 C 2.421644 1.357679 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.254454 0.662268 0.000968 2 6 -1.254702 -0.662103 0.000892 3 1 -2.012706 1.426102 0.001555 4 8 0.056597 1.138851 -0.001372 5 1 -2.013042 -1.425851 0.001765 6 8 0.056389 -1.138824 -0.001372 7 6 0.835894 -0.000193 -0.000682 8 6 2.193571 -0.000050 0.001926 ---------------------------------------------------------- Rotational constants (GHZ): 9.0066519 4.5133083 3.0066555 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.5112039228 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.042D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -303.839251025 A.U. after 18 cycles Convg = 0.5503D-08 -V/T = 2.0086 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321962 0.000045175 -0.005757559 2 6 -0.000405699 0.000016391 0.005725299 3 1 0.002467817 -0.000010911 0.001392535 4 8 -0.002124751 -0.000035241 0.005522700 5 1 0.002465382 0.000000205 -0.001401075 6 8 -0.002084858 -0.000031781 -0.005408924 7 6 0.001939365 -0.000018428 -0.000080650 8 6 -0.001935295 0.000034589 0.000007674 ------------------------------------------------------------------- Cartesian Forces: Max 0.005757559 RMS 0.002569082 Internal Forces: Max 0.003682198 RMS 0.001596159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.03D+00 RLast= 1.34D-01 DXMaxT set to 4.01D-01 Eigenvalues --- 0.01606 0.01667 0.02062 0.02341 0.02536 Eigenvalues --- 0.14577 0.16000 0.22539 0.25000 0.27315 Eigenvalues --- 0.35367 0.35667 0.39292 0.40513 0.44732 Eigenvalues --- 0.44964 0.53766 0.554411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.33817819D-04. Quartic linear search produced a step of -0.00746. Iteration 1 RMS(Cart)= 0.00892591 RMS(Int)= 0.00006796 Iteration 2 RMS(Cart)= 0.00006777 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000286 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50270 0.00192 0.00039 0.00108 0.00147 2.50417 R2 2.03388 0.00075 0.00013 0.00109 0.00122 2.03510 R3 2.63615 0.00115 0.00025 0.00094 0.00119 2.63734 R4 2.03389 0.00074 0.00013 0.00108 0.00120 2.03509 R5 2.63631 0.00114 0.00025 0.00092 0.00117 2.63748 R6 2.60805 -0.00254 0.00031 -0.00877 -0.00846 2.59958 R7 2.60762 -0.00247 0.00031 -0.00857 -0.00827 2.59935 R8 2.56564 0.00194 -0.00010 0.00431 0.00421 2.56985 A1 2.35967 -0.00188 0.00024 -0.01630 -0.01606 2.34361 A2 1.91964 -0.00181 -0.00011 -0.00472 -0.00482 1.91482 A3 2.00387 0.00368 -0.00012 0.02101 0.02089 2.02475 A4 2.35993 -0.00191 0.00023 -0.01643 -0.01620 2.34373 A5 1.91935 -0.00176 -0.00011 -0.00450 -0.00461 1.91475 A6 2.00390 0.00366 -0.00013 0.02093 0.02081 2.02471 A7 1.82215 0.00248 0.00028 0.00701 0.00729 1.82944 A8 1.82237 0.00243 0.00028 0.00684 0.00712 1.82948 A9 1.94126 -0.00135 -0.00033 -0.00463 -0.00497 1.93629 A10 2.17071 0.00068 0.00017 0.00236 0.00252 2.17323 A11 2.17122 0.00066 0.00016 0.00228 0.00244 2.17366 D1 -0.00049 0.00001 0.00000 0.00023 0.00023 -0.00026 D2 -3.14100 -0.00001 0.00000 -0.00026 -0.00026 -3.14125 D3 3.14060 0.00001 -0.00001 0.00041 0.00040 3.14100 D4 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D5 -0.00162 0.00001 -0.00001 0.00060 0.00060 -0.00102 D6 3.14082 0.00000 0.00000 0.00024 0.00023 3.14105 D7 0.00146 -0.00001 0.00001 -0.00047 -0.00046 0.00101 D8 -3.14052 0.00000 0.00001 -0.00034 -0.00034 -3.14085 D9 0.00259 -0.00001 0.00001 -0.00092 -0.00091 0.00169 D10 -3.13775 -0.00004 0.00001 -0.00253 -0.00252 -3.14027 D11 -0.00254 0.00001 -0.00001 0.00087 0.00085 -0.00168 D12 3.13780 0.00004 -0.00001 0.00248 0.00247 3.14027 Item Value Threshold Converged? Maximum Force 0.003682 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.021775 0.001800 NO RMS Displacement 0.008926 0.001200 NO Predicted change in Energy=-1.668119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.253132 -0.000037 -0.662594 2 6 1.253223 -0.000004 0.662557 3 1 2.024106 0.000113 -1.414508 4 8 -0.060743 0.000457 -1.133215 5 1 2.024203 -0.000018 1.414457 6 8 -0.060693 0.000502 1.133287 7 6 -0.840435 -0.000573 0.000126 8 6 -2.200339 -0.002002 -0.000093 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325151 0.000000 3 H 1.076928 2.215505 0.000000 4 O 1.395619 2.225153 2.103739 0.000000 5 H 2.215556 1.076923 2.828965 3.292056 0.000000 6 O 2.225157 1.395693 3.292057 2.266502 2.103770 7 C 2.195956 2.195955 3.194806 1.375639 3.194759 8 C 3.516444 3.516561 4.454942 2.421124 4.455077 6 7 8 6 O 0.000000 7 C 1.375519 0.000000 8 C 2.421290 1.359905 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.256196 0.662652 0.000438 2 6 -1.256335 -0.662499 0.000420 3 1 -2.027141 1.414595 0.000645 4 8 0.057697 1.133225 -0.000687 5 1 -2.027343 -1.414369 0.000810 6 8 0.057562 -1.133277 -0.000704 7 6 0.837348 -0.000145 -0.000014 8 6 2.197252 0.000024 0.000768 ---------------------------------------------------------- Rotational constants (GHZ): 9.0810275 4.4955192 3.0069463 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.6138416871 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.067D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -303.839440896 A.U. after 11 cycles Convg = 0.5100D-08 -V/T = 2.0086 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869409 0.000025821 -0.002948310 2 6 -0.000900396 0.000015150 0.002959296 3 1 0.000534492 -0.000006661 0.000252673 4 8 0.000172724 -0.000050935 0.000302052 5 1 0.000538575 0.000000343 -0.000254977 6 8 0.000211216 -0.000053289 -0.000270993 7 6 0.000949749 0.000080255 -0.000048487 8 6 -0.000636951 -0.000010684 0.000008747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959296 RMS 0.000941704 Internal Forces: Max 0.002208706 RMS 0.000494624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.14D+00 RLast= 4.19D-02 DXMaxT set to 4.01D-01 Eigenvalues --- 0.01605 0.01668 0.02060 0.02328 0.02527 Eigenvalues --- 0.11803 0.16000 0.22543 0.25000 0.28407 Eigenvalues --- 0.35367 0.35581 0.38797 0.40479 0.44960 Eigenvalues --- 0.45795 0.54249 0.562511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.88919374D-05. Quartic linear search produced a step of 0.15968. Iteration 1 RMS(Cart)= 0.00207150 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000127 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50417 0.00221 0.00024 0.00420 0.00444 2.50861 R2 2.03510 0.00021 0.00019 0.00037 0.00056 2.03566 R3 2.63734 -0.00048 0.00019 -0.00166 -0.00147 2.63586 R4 2.03509 0.00021 0.00019 0.00037 0.00057 2.03565 R5 2.63748 -0.00051 0.00019 -0.00173 -0.00154 2.63594 R6 2.59958 0.00006 -0.00135 0.00037 -0.00098 2.59860 R7 2.59935 0.00010 -0.00132 0.00047 -0.00085 2.59850 R8 2.56985 0.00064 0.00067 0.00105 0.00172 2.57156 A1 2.34361 -0.00045 -0.00256 -0.00251 -0.00507 2.33854 A2 1.91482 -0.00022 -0.00077 0.00022 -0.00055 1.91427 A3 2.02475 0.00068 0.00334 0.00228 0.00562 2.03037 A4 2.34373 -0.00046 -0.00259 -0.00253 -0.00511 2.33862 A5 1.91475 -0.00022 -0.00074 0.00020 -0.00053 1.91421 A6 2.02471 0.00068 0.00332 0.00232 0.00565 2.03035 A7 1.82944 0.00001 0.00116 -0.00138 -0.00022 1.82922 A8 1.82948 0.00001 0.00114 -0.00137 -0.00023 1.82925 A9 1.93629 0.00043 -0.00079 0.00233 0.00153 1.93782 A10 2.17323 -0.00020 0.00040 -0.00112 -0.00071 2.17252 A11 2.17366 -0.00023 0.00039 -0.00121 -0.00082 2.17284 D1 -0.00026 0.00000 0.00004 0.00010 0.00014 -0.00013 D2 -3.14125 -0.00001 -0.00004 -0.00049 -0.00053 -3.14178 D3 3.14100 0.00001 0.00006 0.00063 0.00069 3.14168 D4 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 D5 -0.00102 0.00002 0.00010 0.00128 0.00137 0.00035 D6 3.14105 0.00001 0.00004 0.00081 0.00084 3.14189 D7 0.00101 -0.00002 -0.00007 -0.00133 -0.00140 -0.00039 D8 -3.14085 -0.00001 -0.00005 -0.00091 -0.00096 -3.14181 D9 0.00169 -0.00003 -0.00014 -0.00215 -0.00230 -0.00061 D10 -3.14027 0.00001 -0.00040 0.00099 0.00059 -3.13968 D11 -0.00168 0.00003 0.00014 0.00217 0.00231 0.00063 D12 3.14027 -0.00001 0.00039 -0.00098 -0.00058 3.13969 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.004925 0.001800 NO RMS Displacement 0.002072 0.001200 NO Predicted change in Energy=-1.311643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.254799 0.000284 -0.663772 2 6 1.254874 0.000296 0.663729 3 1 2.029798 0.000354 -1.411963 4 8 -0.058595 0.000065 -1.133427 5 1 2.029897 0.000282 1.411891 6 8 -0.058530 0.000049 1.133470 7 6 -0.837137 0.000416 0.000076 8 6 -2.197949 -0.001797 -0.000082 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327501 0.000000 3 H 1.077225 2.215627 0.000000 4 O 1.394840 2.225976 2.106885 0.000000 5 H 2.215661 1.077222 2.823854 3.292483 0.000000 6 O 2.225962 1.394878 3.292467 2.266897 2.106904 7 C 2.194741 2.194754 3.195805 1.375122 3.195795 8 C 3.515957 3.516054 4.457269 2.421014 4.457393 6 7 8 6 O 0.000000 7 C 1.375067 0.000000 8 C 2.421168 1.360813 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.255481 0.663822 0.000209 2 6 -1.255610 -0.663678 0.000188 3 1 -2.030450 1.412044 0.000493 4 8 0.057931 1.133424 -0.000161 5 1 -2.030663 -1.411809 0.000546 6 8 0.057775 -1.133473 -0.000160 7 6 0.836428 -0.000111 -0.000870 8 6 2.197240 -0.000007 0.000729 ---------------------------------------------------------- Rotational constants (GHZ): 9.0749698 4.4969278 3.0069113 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.6048537042 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.086D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -303.839453356 A.U. after 9 cycles Convg = 0.6501D-08 -V/T = 2.0086 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144932 -0.000008226 0.000133512 2 6 -0.000168118 -0.000016040 -0.000132664 3 1 0.000026823 0.000003389 0.000043587 4 8 0.000379280 0.000081813 -0.000064487 5 1 0.000028848 0.000006247 -0.000045562 6 8 0.000388114 0.000082796 0.000079929 7 6 -0.000623124 -0.000227639 -0.000022239 8 6 0.000113109 0.000077660 0.000007925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623124 RMS 0.000190248 Internal Forces: Max 0.000241927 RMS 0.000104932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 9.50D-01 RLast= 1.29D-02 DXMaxT set to 4.01D-01 Eigenvalues --- 0.01628 0.01683 0.02061 0.02331 0.02524 Eigenvalues --- 0.10708 0.16000 0.22545 0.24999 0.28619 Eigenvalues --- 0.35367 0.35520 0.40482 0.41446 0.44960 Eigenvalues --- 0.46117 0.54330 0.573281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.09533563D-06. Quartic linear search produced a step of -0.04627. Iteration 1 RMS(Cart)= 0.00117382 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000320 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50861 -0.00022 -0.00021 0.00006 -0.00015 2.50846 R2 2.03566 -0.00001 -0.00003 0.00003 0.00000 2.03566 R3 2.63586 -0.00013 0.00007 -0.00050 -0.00043 2.63544 R4 2.03565 -0.00001 -0.00003 0.00003 0.00000 2.03566 R5 2.63594 -0.00014 0.00007 -0.00052 -0.00045 2.63548 R6 2.59860 0.00023 0.00005 0.00042 0.00047 2.59907 R7 2.59850 0.00024 0.00004 0.00046 0.00050 2.59900 R8 2.57156 -0.00011 -0.00008 0.00001 -0.00007 2.57149 A1 2.33854 -0.00009 0.00023 -0.00096 -0.00073 2.33781 A2 1.91427 0.00007 0.00003 0.00004 0.00007 1.91434 A3 2.03037 0.00002 -0.00026 0.00092 0.00066 2.03103 A4 2.33862 -0.00009 0.00024 -0.00100 -0.00076 2.33786 A5 1.91421 0.00008 0.00002 0.00007 0.00010 1.91431 A6 2.03035 0.00002 -0.00026 0.00092 0.00066 2.03101 A7 1.82922 0.00004 0.00001 0.00020 0.00021 1.82943 A8 1.82925 0.00004 0.00001 0.00018 0.00019 1.82944 A9 1.93782 -0.00023 -0.00007 -0.00049 -0.00057 1.93725 A10 2.17252 0.00012 0.00003 0.00030 0.00032 2.17284 A11 2.17284 0.00010 0.00004 0.00021 0.00024 2.17307 D1 -0.00013 0.00000 -0.00001 0.00007 0.00007 -0.00006 D2 -3.14178 0.00002 0.00002 0.00082 0.00084 -3.14094 D3 3.14168 -0.00002 -0.00003 -0.00078 -0.00081 3.14088 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.00035 -0.00004 -0.00006 -0.00189 -0.00196 -0.00160 D6 3.14189 -0.00002 -0.00004 -0.00129 -0.00133 3.14056 D7 -0.00039 0.00004 0.00006 0.00194 0.00201 0.00161 D8 -3.14181 0.00002 0.00004 0.00126 0.00130 -3.14051 D9 -0.00061 0.00006 0.00011 0.00318 0.00328 0.00267 D10 -3.13968 -0.00008 -0.00003 -0.00465 -0.00468 -3.14435 D11 0.00063 -0.00006 -0.00011 -0.00320 -0.00330 -0.00267 D12 3.13969 0.00008 0.00003 0.00464 0.00466 3.14435 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-1.077460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.255362 0.000279 -0.663733 2 6 1.255415 0.000270 0.663689 3 1 2.030917 0.000930 -1.411349 4 8 -0.057779 0.000126 -1.133420 5 1 2.030996 0.000864 1.411276 6 8 -0.057725 0.000116 1.133456 7 6 -0.836791 -0.002108 0.000060 8 6 -2.197565 0.000092 -0.000052 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327422 0.000000 3 H 1.077227 2.215217 0.000000 4 O 1.394613 2.225776 2.107107 0.000000 5 H 2.215236 1.077225 2.822625 3.292182 0.000000 6 O 2.225777 1.394639 3.292182 2.266876 2.107116 7 C 2.194932 2.194934 3.196222 1.375369 3.196207 8 C 3.516130 3.516194 4.457782 2.421405 4.457866 6 7 8 6 O 0.000000 7 C 1.375331 0.000000 8 C 2.421519 1.360776 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.255432 0.663762 -0.000041 2 6 -1.255516 -0.663660 -0.000041 3 1 -2.030970 1.411397 -0.000467 4 8 0.057720 1.133419 -0.000255 5 1 -2.031115 -1.411229 -0.000423 6 8 0.057613 -1.133458 -0.000261 7 6 0.836706 -0.000079 0.001751 8 6 2.197479 0.000001 -0.000833 ---------------------------------------------------------- Rotational constants (GHZ): 9.0758601 4.4962447 3.0067047 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.6022679962 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.086D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -303.839452907 A.U. after 8 cycles Convg = 0.7750D-08 -V/T = 2.0086 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030130 0.000042600 0.000143793 2 6 -0.000041006 0.000040929 -0.000140930 3 1 -0.000020692 -0.000013361 -0.000008878 4 8 0.000118107 -0.000209619 -0.000081713 5 1 -0.000019087 -0.000011654 0.000008129 6 8 0.000124638 -0.000210746 0.000090069 7 6 -0.000223893 0.000527340 -0.000016328 8 6 0.000092062 -0.000165488 0.000005858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527340 RMS 0.000150675 Internal Forces: Max 0.000175113 RMS 0.000077142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 5 4 Trust test=-4.17D-01 RLast= 9.03D-03 DXMaxT set to 2.01D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.58617. Iteration 1 RMS(Cart)= 0.00068761 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000078 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50846 -0.00011 0.00009 0.00000 0.00009 2.50855 R2 2.03566 -0.00001 0.00000 0.00000 0.00000 2.03566 R3 2.63544 -0.00004 0.00025 0.00000 0.00025 2.63569 R4 2.03566 -0.00001 0.00000 0.00000 0.00000 2.03566 R5 2.63548 -0.00005 0.00027 0.00000 0.00027 2.63575 R6 2.59907 0.00008 -0.00027 0.00000 -0.00027 2.59880 R7 2.59900 0.00009 -0.00029 0.00000 -0.00029 2.59871 R8 2.57149 -0.00009 0.00004 0.00000 0.00004 2.57153 A1 2.33781 0.00000 0.00043 0.00000 0.00043 2.33824 A2 1.91434 0.00004 -0.00004 0.00000 -0.00004 1.91430 A3 2.03103 -0.00004 -0.00039 0.00000 -0.00039 2.03065 A4 2.33786 0.00000 0.00045 0.00000 0.00045 2.33830 A5 1.91431 0.00004 -0.00006 0.00000 -0.00006 1.91426 A6 2.03101 -0.00004 -0.00039 0.00000 -0.00039 2.03063 A7 1.82943 -0.00002 -0.00012 0.00000 -0.00012 1.82931 A8 1.82944 -0.00002 -0.00011 0.00000 -0.00011 1.82933 A9 1.93725 -0.00005 0.00033 0.00000 0.00033 1.93759 A10 2.17284 0.00003 -0.00019 0.00000 -0.00019 2.17266 A11 2.17307 0.00002 -0.00014 0.00000 -0.00014 2.17294 D1 -0.00006 0.00000 -0.00004 0.00000 -0.00004 -0.00010 D2 -3.14094 -0.00005 -0.00049 0.00000 -0.00049 -3.14143 D3 3.14088 0.00006 0.00047 0.00000 0.00047 3.14135 D4 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D5 -0.00160 0.00009 0.00115 0.00000 0.00115 -0.00046 D6 3.14056 0.00005 0.00078 0.00000 0.00078 3.14134 D7 0.00161 -0.00009 -0.00118 0.00000 -0.00118 0.00044 D8 -3.14051 -0.00005 -0.00076 0.00000 -0.00076 -3.14127 D9 0.00267 -0.00015 -0.00193 0.00000 -0.00193 0.00075 D10 -3.14435 0.00018 0.00274 0.00000 0.00274 -3.14161 D11 -0.00267 0.00015 0.00194 0.00000 0.00194 -0.00074 D12 3.14435 -0.00018 -0.00273 0.00000 -0.00273 3.14162 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.002881 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.455614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.255533 0.000448 -0.663755 2 6 1.255599 0.000451 0.663713 3 1 2.030762 0.000759 -1.411708 4 8 -0.057756 0.000256 -1.133424 5 1 2.030853 0.000689 1.411637 6 8 -0.057695 0.000243 1.133465 7 6 -0.836492 -0.000462 0.000070 8 6 -2.197290 -0.000849 -0.000069 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327468 0.000000 3 H 1.077226 2.215457 0.000000 4 O 1.394746 2.225894 2.106977 0.000000 5 H 2.215485 1.077223 2.823345 3.292359 0.000000 6 O 2.225886 1.394779 3.292349 2.266889 2.106992 7 C 2.194820 2.194828 3.195977 1.375224 3.195965 8 C 3.516030 3.516113 4.457483 2.421178 4.457591 6 7 8 6 O 0.000000 7 C 1.375176 0.000000 8 C 2.421315 1.360798 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.255461 0.663797 0.000105 2 6 -1.255571 -0.663671 0.000093 3 1 -2.030665 1.411776 0.000095 4 8 0.057844 1.133423 -0.000200 5 1 -2.030851 -1.411569 0.000145 6 8 0.057707 -1.133467 -0.000202 7 6 0.836543 -0.000098 0.000215 8 6 2.197340 -0.000004 0.000083 ---------------------------------------------------------- Rotational constants (GHZ): 9.0753355 4.4966431 3.0068236 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.6037552833 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.086D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -303.839453801 A.U. after 7 cycles Convg = 0.8899D-08 -V/T = 2.0086 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097450 0.000012814 0.000137916 2 6 -0.000115463 0.000007542 -0.000136294 3 1 0.000007138 -0.000003538 0.000021915 4 8 0.000271132 -0.000038755 -0.000071051 5 1 0.000009004 -0.000001155 -0.000023351 6 8 0.000278940 -0.000038642 0.000083619 7 6 -0.000458206 0.000084762 -0.000019841 8 6 0.000104904 -0.000023027 0.000007086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458206 RMS 0.000138035 Internal Forces: Max 0.000180030 RMS 0.000074840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 5 4 6 Eigenvalues --- 0.01623 0.02061 0.02258 0.02523 0.05861 Eigenvalues --- 0.10251 0.16000 0.22543 0.24970 0.26925 Eigenvalues --- 0.34265 0.35367 0.35812 0.40482 0.44768 Eigenvalues --- 0.45000 0.54257 0.569621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.20972268D-07. Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.00029844 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50855 -0.00017 0.00000 -0.00035 -0.00035 2.50820 R2 2.03566 -0.00001 0.00000 -0.00002 -0.00002 2.03564 R3 2.63569 -0.00009 0.00000 -0.00037 -0.00037 2.63532 R4 2.03566 -0.00001 0.00000 -0.00002 -0.00002 2.03563 R5 2.63575 -0.00010 0.00000 -0.00040 -0.00040 2.63536 R6 2.59880 0.00017 0.00000 0.00057 0.00057 2.59937 R7 2.59871 0.00018 0.00000 0.00060 0.00060 2.59931 R8 2.57153 -0.00010 0.00000 -0.00020 -0.00020 2.57133 A1 2.33824 -0.00005 0.00000 -0.00037 -0.00037 2.33787 A2 1.91430 0.00006 0.00000 0.00013 0.00013 1.91443 A3 2.03065 -0.00001 0.00000 0.00023 0.00023 2.03088 A4 2.33830 -0.00006 0.00000 -0.00040 -0.00040 2.33790 A5 1.91426 0.00006 0.00000 0.00016 0.00016 1.91442 A6 2.03063 -0.00001 0.00000 0.00024 0.00024 2.03087 A7 1.82931 0.00002 0.00000 0.00014 0.00014 1.82945 A8 1.82933 0.00001 0.00000 0.00013 0.00013 1.82946 A9 1.93759 -0.00015 0.00000 -0.00057 -0.00057 1.93702 A10 2.17266 0.00009 0.00000 0.00033 0.00033 2.17299 A11 2.17294 0.00007 0.00000 0.00024 0.00024 2.17318 D1 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D2 -3.14143 -0.00001 0.00000 -0.00016 -0.00016 -3.14160 D3 3.14135 0.00001 0.00000 0.00020 0.00020 3.14155 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -0.00046 0.00002 0.00000 0.00043 0.00043 -0.00002 D6 3.14134 0.00001 0.00000 0.00025 0.00025 3.14159 D7 0.00044 -0.00002 0.00000 -0.00040 -0.00040 0.00003 D8 -3.14127 -0.00001 0.00000 -0.00029 -0.00029 -3.14156 D9 0.00075 -0.00003 0.00000 -0.00070 -0.00070 0.00005 D10 -3.14161 0.00002 0.00000 0.00019 0.00019 -3.14142 D11 -0.00074 0.00003 0.00000 0.00069 0.00069 -0.00005 D12 3.14162 -0.00002 0.00000 -0.00020 -0.00020 3.14142 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.104914D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.3275 -DE/DX = -0.0002 ! ! R2 R(3,1) 1.0772 -DE/DX = 0. ! ! R3 R(4,1) 1.3947 -DE/DX = -0.0001 ! ! R4 R(5,2) 1.0772 -DE/DX = 0. ! ! R5 R(6,2) 1.3948 -DE/DX = -0.0001 ! ! R6 R(7,4) 1.3752 -DE/DX = 0.0002 ! ! R7 R(7,6) 1.3752 -DE/DX = 0.0002 ! ! R8 R(8,7) 1.3608 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 133.9712 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 109.6813 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 116.3474 -DE/DX = 0. ! ! A4 A(1,2,5) 133.9749 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 109.6788 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 116.3463 -DE/DX = 0. ! ! A7 A(1,4,7) 104.8115 -DE/DX = 0. ! ! A8 A(2,6,7) 104.8128 -DE/DX = 0. ! ! A9 A(4,7,6) 111.0156 -DE/DX = -0.0002 ! ! A10 A(4,7,8) 124.4841 -DE/DX = 0.0001 ! ! A11 A(6,7,8) 124.5003 -DE/DX = 0.0001 ! ! D1 D(5,2,1,3) -0.0056 -DE/DX = 0. ! ! D2 D(5,2,1,4) -179.9908 -DE/DX = 0. ! ! D3 D(6,2,1,3) 179.9861 -DE/DX = 0. ! ! D4 D(6,2,1,4) 0.0008 -DE/DX = 0. ! ! D5 D(7,4,1,2) -0.0262 -DE/DX = 0. ! ! D6 D(7,4,1,3) 179.9856 -DE/DX = 0. ! ! D7 D(7,6,2,1) 0.0249 -DE/DX = 0. ! ! D8 D(7,6,2,5) -179.9818 -DE/DX = 0. ! ! D9 D(6,7,4,1) 0.0428 -DE/DX = 0. ! ! D10 D(8,7,4,1) -180.0011 -DE/DX = 0. ! ! D11 D(4,7,6,2) -0.0423 -DE/DX = 0. ! ! D12 D(8,7,6,2) 180.0015 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.255483 0.000377 -0.663755 2 6 1.255549 0.000380 0.663713 3 1 2.030712 0.000688 -1.411708 4 8 -0.057806 0.000186 -1.133424 5 1 2.030803 0.000619 1.411637 6 8 -0.057745 0.000172 1.133465 7 6 -0.836543 -0.000533 0.000070 8 6 -2.197340 -0.000919 -0.000069 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327468 0.000000 3 H 1.077226 2.215457 0.000000 4 O 1.394746 2.225894 2.106977 0.000000 5 H 2.215485 1.077223 2.823345 3.292359 0.000000 6 O 2.225886 1.394779 3.292349 2.266889 2.106992 7 C 2.194820 2.194828 3.195977 1.375224 3.195965 8 C 3.516030 3.516113 4.457483 2.421178 4.457591 6 7 8 6 O 0.000000 7 C 1.375176 0.000000 8 C 2.421315 1.360798 0.000000 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.255461 0.663797 0.000105 2 6 -1.255571 -0.663671 0.000093 3 1 -2.030665 1.411776 0.000095 4 8 0.057844 1.133423 -0.000200 5 1 -2.030851 -1.411569 0.000145 6 8 0.057707 -1.133467 -0.000202 7 6 0.836543 -0.000098 0.000215 8 6 2.197340 -0.000004 0.000083 ---------------------------------------------------------- Rotational constants (GHZ): 9.0753355 4.4966431 3.0068236 Isotopes: C-12,C-12,H-1,O-16,H-1,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.6037552833 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23494 -19.23493 -10.31090 -10.27541 -10.27449 Alpha occ. eigenvalues -- -10.23854 -1.17037 -1.07071 -0.82290 -0.71865 Alpha occ. eigenvalues -- -0.66674 -0.61269 -0.52970 -0.50068 -0.49703 Alpha occ. eigenvalues -- -0.43593 -0.40776 -0.39372 -0.30973 -0.29095 Alpha occ. eigenvalues -- -0.20762 Alpha virt. eigenvalues -- -0.12375 0.00276 0.04487 0.08697 0.11034 Alpha virt. eigenvalues -- 0.11749 0.18555 0.20890 0.34592 0.36883 Alpha virt. eigenvalues -- 0.37088 0.44972 0.48964 0.52160 0.55449 Alpha virt. eigenvalues -- 0.56065 0.56307 0.57092 0.58964 0.60944 Alpha virt. eigenvalues -- 0.63637 0.63871 0.65916 0.79925 0.80285 Alpha virt. eigenvalues -- 0.91304 0.93796 0.95252 0.98181 0.99430 Alpha virt. eigenvalues -- 1.00956 1.06531 1.13316 1.28470 1.34213 Alpha virt. eigenvalues -- 1.34850 1.35734 1.36287 1.44932 1.53365 Alpha virt. eigenvalues -- 1.56572 1.61397 1.67094 1.71128 1.71156 Alpha virt. eigenvalues -- 1.81559 1.83176 1.87792 1.93578 1.99393 Alpha virt. eigenvalues -- 2.02009 2.14192 2.18613 2.18978 2.24113 Alpha virt. eigenvalues -- 2.34825 2.40033 2.47147 2.53274 2.54897 Alpha virt. eigenvalues -- 2.61574 2.68197 2.72176 2.82139 2.88204 Alpha virt. eigenvalues -- 3.02283 3.14029 3.88890 3.95769 4.12954 Alpha virt. eigenvalues -- 4.16923 4.33880 4.43467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800517 0.628146 0.371413 0.253262 -0.037326 -0.042451 2 C 0.628146 4.800558 -0.037329 -0.042454 0.371413 0.253247 3 H 0.371413 -0.037329 0.498395 -0.031709 0.001164 0.002686 4 O 0.253262 -0.042454 -0.031709 8.105580 0.002686 -0.045961 5 H -0.037326 0.371413 0.001164 0.002686 0.498391 -0.031707 6 O -0.042451 0.253247 0.002686 -0.045961 -0.031707 8.105584 7 C -0.046838 -0.046836 0.004324 0.253963 0.004324 0.253977 8 C 0.003708 0.003708 -0.000155 -0.040095 -0.000155 -0.040097 7 8 1 C -0.046838 0.003708 2 C -0.046836 0.003708 3 H 0.004324 -0.000155 4 O 0.253963 -0.040095 5 H 0.004324 -0.000155 6 O 0.253977 -0.040097 7 C 4.589853 0.470164 8 C 0.470164 5.730981 Total atomic charges: 1 1 C 0.069569 2 C 0.069547 3 H 0.191210 4 O -0.455272 5 H 0.191212 6 O -0.455278 7 C 0.517070 8 C -0.128059 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.260779 2 C 0.260759 3 H 0.000000 4 O -0.455272 5 H 0.000000 6 O -0.455278 7 C 0.517070 8 C -0.128059 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 398.0390 Charge= 0.0000 electrons Dipole moment (Debye): X= -4.5266 Y= -0.0001 Z= 0.0005 Tot= 4.5266 Quadrupole moment (Debye-Ang): XX= -35.5661 YY= -31.7156 ZZ= -34.7829 XY= -0.0010 XZ= -0.0006 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= -44.1200 YYY= 0.0009 ZZZ= -0.0034 XYY= -7.2926 XXY= -0.0023 XXZ= -0.0016 XZZ= -2.9513 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (Debye-Ang**3): XXXX= -415.6636 YYYY= -148.6882 ZZZZ= -32.5534 XXXY= -0.0025 XXXZ= -0.0079 YYYX= -0.0022 YYYZ= -0.0002 ZZZX= -0.0014 ZZZY= -0.0001 XXYY= -63.9986 XXZZ= -72.3149 YYZZ= -31.0177 XXYZ= -0.0004 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 2.076037552833D+02 E-N=-1.124773122153D+03 KE= 3.012437034595D+02 1|1|GINC-UNK|FOpt|RB3LYP|6-31G(d)|C4H2O2|PCUSER|05-Mar-1997|0||# RHF/6 -31G* B3LYP OPT||Carbene isomer of dimer deposition tool||0,1|C,1.2554 827826,0.0003774369,-0.663755338|C,1.2555489931,0.000380436,0.66371271 63|H,2.0307123482,0.0006879043,-1.4117084608|O,-0.0578059693,0.0001856 358,-1.1334244545|H,2.0308033205,0.0006185869,1.411636959|O,-0.0577453 348,0.0001721392,1.1334650163|C,-0.8365425324,-0.0005332215,0.00006990 17|C,-2.197340116,-0.0009194333,-0.0000694454||Version=486-Windows-G94 RevB.2|HF=-303.8394538|RMSD=8.899e-009|RMSF=1.380e-004|Dipole=1.780874 9,0.0004975,0.0001006|PG=C01 [X(C4H2O2)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 15 hours 45 minutes 48.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94