Entering Gaussian System, Link 0=g94 Input=propane.com Output=propane.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-20973.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 20975. 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 C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 30-Jul-1900 *************************************** %rwf=/itchy-tmp/propane %int=/itchy-tmp/propane %d2e=/itchy-tmp/propane %chk=/itchy-tmp/propane %nproc=4 This run will use up to 4 processors. Default route: MaxDisk=1800000000 ---------------------- # mp2(full)/6-31G* opt ---------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- propane ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -0.48149 -0.15743 0.05792 C 0 0.95737 -0.64201 -0.06189 C 0 -0.50674 1.36536 0.05792 H 0 -0.92088 -0.53464 1.00838 H 0 -1.07274 -0.53716 -0.80518 H 0 0.98547 -1.75464 -0.06276 H 0 1.55873 -0.26494 0.79538 H 0 1.40753 -0.26752 -1.00838 H 0 -1.55872 1.72858 0.05792 H 0 0.01103 1.75462 -0.84706 H 0 0.01103 1.75462 0.96291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.523 estimate D2E/DX2 ! ! R2 R(3,1) 1.523 estimate D2E/DX2 ! ! R3 R(4,1) 1.113 estimate D2E/DX2 ! ! R4 R(5,1) 1.113 estimate D2E/DX2 ! ! R5 R(6,2) 1.113 estimate D2E/DX2 ! ! R6 R(7,2) 1.113 estimate D2E/DX2 ! ! R7 R(8,2) 1.113 estimate D2E/DX2 ! ! R8 R(9,3) 1.1129 estimate D2E/DX2 ! ! R9 R(10,3) 1.1129 estimate D2E/DX2 ! ! R10 R(11,3) 1.1129 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4999 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4099 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4102 estimate D2E/DX2 ! ! A4 A(2,1,5) 109.4097 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4103 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.6874 estimate D2E/DX2 ! ! A7 A(1,2,6) 109.9989 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.0034 estimate D2E/DX2 ! ! A9 A(6,2,7) 109.0047 estimate D2E/DX2 ! ! A10 A(1,2,8) 109.9965 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.9955 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.813 estimate D2E/DX2 ! ! A13 A(1,3,9) 109.9987 estimate D2E/DX2 ! ! A14 A(1,3,10) 109.9991 estimate D2E/DX2 ! ! A15 A(9,3,10) 109.0024 estimate D2E/DX2 ! ! A16 A(1,3,11) 109.9991 estimate D2E/DX2 ! ! A17 A(9,3,11) 109.0024 estimate D2E/DX2 ! ! A18 A(10,3,11) 108.8103 estimate D2E/DX2 ! ! D1 D(6,2,1,3) 179.9967 estimate D2E/DX2 ! ! D2 D(6,2,1,4) 60.0981 estimate D2E/DX2 ! ! D3 D(6,2,1,5) -60.0914 estimate D2E/DX2 ! ! D4 D(7,2,1,3) 59.9186 estimate D2E/DX2 ! ! D5 D(7,2,1,4) -59.9867 estimate D2E/DX2 ! ! D6 D(7,2,1,5) 179.8238 estimate D2E/DX2 ! ! D7 D(8,2,1,3) -59.9276 estimate D2E/DX2 ! ! D8 D(8,2,1,4) -179.8329 estimate D2E/DX2 ! ! D9 D(8,2,1,5) 59.9776 estimate D2E/DX2 ! ! D10 D(9,3,1,2) 175.2128 estimate D2E/DX2 ! ! D11 D(9,3,1,4) -64.8822 estimate D2E/DX2 ! ! D12 D(9,3,1,5) 55.3078 estimate D2E/DX2 ! ! D13 D(10,3,1,2) 55.1337 estimate D2E/DX2 ! ! D14 D(10,3,1,4) 175.0387 estimate D2E/DX2 ! ! D15 D(10,3,1,5) -64.7713 estimate D2E/DX2 ! ! D16 D(11,3,1,2) -64.7082 estimate D2E/DX2 ! ! D17 D(11,3,1,4) 55.1969 estimate D2E/DX2 ! ! D18 D(11,3,1,5) 175.3869 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.481491 -0.157425 0.057922 2 6 0.957367 -0.642014 -0.061890 3 6 -0.506744 1.365356 0.057922 4 1 -0.920883 -0.534637 1.008377 5 1 -1.072739 -0.537155 -0.805176 6 1 0.985474 -1.754639 -0.062759 7 1 1.558731 -0.264938 0.795380 8 1 1.407532 -0.267517 -1.008377 9 1 -1.558716 1.728577 0.057922 10 1 0.011032 1.754623 -0.847061 11 1 0.011032 1.754623 0.962906 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522988 0.000000 3 C 1.522990 2.487471 0.000000 4 H 1.112978 2.164446 2.164451 0.000000 5 H 1.112972 2.164440 2.164448 1.819901 0.000000 6 H 2.172014 1.112980 3.460585 2.503984 2.503935 7 H 2.172075 1.112986 2.732744 2.503316 3.092008 8 H 2.171986 1.112984 2.732713 3.091952 2.503146 9 H 2.171962 3.459007 1.112913 2.536204 2.472783 10 H 2.171981 2.693680 1.112931 3.090603 2.535461 11 H 2.171981 2.773017 1.112932 2.472093 3.090780 6 7 8 9 10 6 H 0.000000 7 H 1.812246 0.000000 8 H 1.812142 1.810085 0.000000 9 H 4.315120 3.773118 3.730953 0.000000 10 H 3.725532 3.028467 2.462780 1.812121 0.000000 11 H 3.783708 2.549914 3.150432 1.812121 1.809967 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000003 0.610084 0.000063 2 6 -1.243730 -0.268905 -0.000015 3 6 1.243741 -0.268901 -0.000044 4 1 0.000009 1.250852 0.910082 5 1 -0.000014 1.251038 -0.909819 6 1 -2.158196 0.365505 0.000001 7 1 -1.252089 -0.916823 0.904899 8 1 -1.252076 -0.916463 -0.905186 9 1 2.156040 0.362507 -0.087266 10 1 1.209518 -0.976724 -0.858199 11 1 1.296718 -0.853557 0.945466 ---------------------------------------------------------- Rotational constants (GHZ): 28.1092149 8.7429742 7.6756972 Isotopes: C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 61 basis functions 116 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.4903899196 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.992D-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. Keep R1 integrals in memory in canonical form, NReq= 2237484. SCF Done: E(RHF) = -118.258410000 A.U. after 11 cycles Convg = 0.1926D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. JobTyp=1 Pass 2: I= 12 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1526224796D-01 E2= -0.4597917951D-01 alpha-beta T2 = 0.1046726841D+00 E2= -0.3211079850D+00 beta-beta T2 = 0.1526224796D-01 E2= -0.4597917951D-01 ANorm= 0.1065456325D+01 E2 = -0.4130663440D+00 EUMP2 = -0.11867147634416D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2220420. There are 1 degrees of freedom in the 1st order CPHF. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131613 -0.000153951 -0.000345611 2 6 0.005385542 -0.009106173 -0.000043588 3 6 -0.006958472 0.007936987 0.000717364 4 1 0.001111332 0.001722421 -0.012610560 5 1 0.003679222 0.001734056 0.011882405 6 1 0.004265395 0.012410351 -0.000276665 7 1 -0.004701594 -0.005430543 -0.010566957 8 1 -0.003012812 -0.005477937 0.011255271 9 1 0.013111256 0.000349094 0.000418248 10 1 -0.006707296 -0.002044008 0.010719201 11 1 -0.006040961 -0.001940296 -0.011149109 ------------------------------------------------------------------- Cartesian Forces: Max 0.013111256 RMS 0.006847077 Internal Forces: Max 0.012633332 RMS 0.005808104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22198 -11.21707 -11.21699 -1.05377 -0.91575 Alpha occ. eigenvalues -- -0.78889 -0.62555 -0.59443 -0.54542 -0.52540 Alpha occ. eigenvalues -- -0.47356 -0.46741 -0.46570 Alpha virt. eigenvalues -- 0.22856 0.28667 0.28951 0.29393 0.31305 Alpha virt. eigenvalues -- 0.33716 0.34826 0.35266 0.39222 0.43714 Alpha virt. eigenvalues -- 0.71110 0.73321 0.75229 0.76373 0.79127 Alpha virt. eigenvalues -- 0.93809 0.97273 0.98431 1.01800 1.12876 Alpha virt. eigenvalues -- 1.15118 1.15204 1.17745 1.18094 1.22046 Alpha virt. eigenvalues -- 1.22827 1.23493 1.24549 1.65503 1.72867 Alpha virt. eigenvalues -- 1.73748 1.81377 2.06283 2.21519 2.23695 Alpha virt. eigenvalues -- 2.29665 2.35982 2.44028 2.54269 2.56366 Alpha virt. eigenvalues -- 2.64873 2.69607 2.74952 2.89701 3.04395 Alpha virt. eigenvalues -- 4.56812 4.69782 4.88640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062341 0.333785 0.333164 0.400185 0.400935 -0.038752 2 C 0.333785 5.125818 -0.072796 -0.042347 -0.042637 0.390783 3 C 0.333164 -0.072796 5.126572 -0.042208 -0.042846 0.005203 4 H 0.400185 -0.042347 -0.042208 0.560410 -0.026522 -0.002460 5 H 0.400935 -0.042637 -0.042846 -0.026522 0.560949 -0.002627 6 H -0.038752 0.390783 0.005203 -0.002460 -0.002627 0.542971 7 H -0.040305 0.388823 -0.003875 -0.002911 0.004270 -0.025555 8 H -0.039920 0.389005 -0.004582 0.004218 -0.002836 -0.025440 9 H -0.038728 0.005188 0.390817 -0.001989 -0.003103 -0.000120 10 H -0.040743 -0.004888 0.389337 0.004254 -0.002256 -0.000030 11 H -0.039555 -0.003537 0.388586 -0.003485 0.004224 -0.000093 7 8 9 10 11 1 C -0.040305 -0.039920 -0.038728 -0.040743 -0.039555 2 C 0.388823 0.389005 0.005188 -0.004888 -0.003537 3 C -0.003875 -0.004582 0.390817 0.389337 0.388586 4 H -0.002911 0.004218 -0.001989 0.004254 -0.003485 5 H 0.004270 -0.002836 -0.003103 -0.002256 0.004224 6 H -0.025555 -0.025440 -0.000120 -0.000030 -0.000093 7 H 0.551783 -0.027612 -0.000059 0.000128 0.003033 8 H -0.027612 0.551291 -0.000068 0.003485 0.000131 9 H -0.000059 -0.000068 0.542838 -0.025716 -0.025260 10 H 0.000128 0.003485 -0.025716 0.551934 -0.027578 11 H 0.003033 0.000131 -0.025260 -0.027578 0.550866 Total atomic charges: 1 1 C -0.292407 2 C -0.467196 3 C -0.467372 4 H 0.152855 5 H 0.152448 6 H 0.156121 7 H 0.152280 8 H 0.152330 9 H 0.156200 10 H 0.152074 11 H 0.152668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012896 2 C -0.006466 3 C -0.006430 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 224.2512 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0003 Y= 0.0775 Z= 0.0020 Tot= 0.0775 Quadrupole moment (Debye-Ang): XX= -22.8595 YY= -22.1915 ZZ= -21.5081 XY= 0.0010 XZ= -0.0013 YZ= 0.0002 Octapole moment (Debye-Ang**2): XXX= -0.0025 YYY= 0.1164 ZZZ= 0.1389 XYY= -0.0055 XXY= 1.7930 XXZ= -0.0532 XZZ= 0.0114 YZZ= -0.4382 YYZ= -0.0846 XYZ= -0.0670 Hexadecapole moment (Debye-Ang**3): XXXX= -198.2780 YYYY= -73.0273 ZZZZ= -44.0957 XXXY= -0.0194 XXXZ= -0.2274 YYYX= -0.0035 YYYZ= 0.1477 ZZZX= 0.2228 ZZZY= -0.0722 XXYY= -44.6529 XXZZ= -41.2644 YYZZ= -17.3543 XXYZ= -0.1899 YYXZ= -0.0786 ZZXY= 0.0181 N-N= 8.249038991959D+01 E-N=-4.392414027044D+02 KE= 1.179676341160D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00462 0.00462 0.04020 0.05064 0.05765 Eigenvalues --- 0.05765 0.05774 0.05775 0.07771 0.11760 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21959 0.30080 0.30081 0.32286 Eigenvalues --- 0.32286 0.32287 0.32287 0.32287 0.32292 Eigenvalues --- 0.32292 0.322941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.10248749D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04177123 RMS(Int)= 0.00068227 Iteration 2 RMS(Cart)= 0.00100963 RMS(Int)= 0.00022433 Iteration 3 RMS(Cart)= 0.00002500 RMS(Int)= 0.00022323 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00022324 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 2.87803 0.00422 0.00000 0.01375 0.01375 2.89178 R2 2.87803 0.00441 0.00000 0.01437 0.01437 2.89241 R3 2.10322 -0.01179 0.00000 -0.03584 -0.03584 2.06738 R4 2.10321 -0.01176 0.00000 -0.03575 -0.03575 2.06746 R5 2.10323 -0.01230 0.00000 -0.03739 -0.03739 2.06584 R6 2.10324 -0.01252 0.00000 -0.03806 -0.03806 2.06518 R7 2.10324 -0.01263 0.00000 -0.03840 -0.03840 2.06483 R8 2.10310 -0.01228 0.00000 -0.03732 -0.03732 2.06578 R9 2.10313 -0.01255 0.00000 -0.03815 -0.03815 2.06499 R10 2.10314 -0.01256 0.00000 -0.03816 -0.03816 2.06498 A1 1.91113 0.00917 0.00000 0.05426 0.05363 1.96476 A2 1.90956 -0.00209 0.00000 -0.00301 -0.00345 1.90612 A3 1.90957 -0.00204 0.00000 -0.00243 -0.00285 1.90672 A4 1.90956 -0.00194 0.00000 0.00014 -0.00047 1.90909 A5 1.90957 -0.00192 0.00000 0.00046 -0.00013 1.90944 A6 1.91441 -0.00116 0.00000 -0.04923 -0.04936 1.86505 A7 1.91984 0.00579 0.00000 0.03668 0.03638 1.95622 A8 1.91992 0.00212 0.00000 0.01185 0.01169 1.93161 A9 1.90249 -0.00381 0.00000 -0.02120 -0.02150 1.88099 A10 1.91980 0.00201 0.00000 0.01118 0.01103 1.93083 A11 1.90233 -0.00374 0.00000 -0.02070 -0.02099 1.88134 A12 1.89915 -0.00257 0.00000 -0.01901 -0.01903 1.88012 A13 1.91984 0.00580 0.00000 0.03671 0.03640 1.95624 A14 1.91985 0.00203 0.00000 0.01128 0.01112 1.93097 A15 1.90245 -0.00378 0.00000 -0.02109 -0.02138 1.88107 A16 1.91985 0.00220 0.00000 0.01242 0.01225 1.93210 A17 1.90245 -0.00385 0.00000 -0.02133 -0.02165 1.88080 A18 1.89910 -0.00261 0.00000 -0.01920 -0.01921 1.87989 D1 3.14154 -0.00013 0.00000 -0.00570 -0.00562 3.13592 D2 1.04891 -0.00195 0.00000 -0.03400 -0.03404 1.01487 D3 -1.04879 0.00194 0.00000 0.02804 0.02813 -1.02067 D4 1.04578 -0.00041 0.00000 -0.01013 -0.01024 1.03554 D5 -1.04697 -0.00223 0.00000 -0.03842 -0.03855 -1.08551 D6 3.13852 0.00166 0.00000 0.02362 0.02362 3.16214 D7 -1.04593 0.00017 0.00000 -0.00110 -0.00106 -1.04700 D8 -3.13868 -0.00165 0.00000 -0.02940 -0.02937 -3.16805 D9 1.04681 0.00223 0.00000 0.03264 0.03280 1.07961 D10 3.05804 0.00035 0.00000 0.02655 0.02658 3.08462 D11 -1.13241 0.00213 0.00000 0.05449 0.05454 -1.07786 D12 0.96530 -0.00171 0.00000 -0.00700 -0.00710 0.95820 D13 0.96226 0.00008 0.00000 0.02235 0.02230 0.98457 D14 3.05500 0.00186 0.00000 0.05028 0.05027 3.10527 D15 -1.13047 -0.00198 0.00000 -0.01121 -0.01137 -1.14184 D16 -1.12937 0.00064 0.00000 0.03118 0.03129 -1.09808 D17 0.96337 0.00243 0.00000 0.05911 0.05925 1.02262 D18 3.06108 -0.00141 0.00000 -0.00238 -0.00239 3.05869 Item Value Threshold Converged? Maximum Force 0.012633 0.000450 NO RMS Force 0.005808 0.000300 NO Maximum Displacement 0.112182 0.001800 NO RMS Displacement 0.041153 0.001200 NO Predicted change in Energy=-2.921213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.473763 -0.347757 0.034831 2 6 0.959146 -0.873408 -0.075506 3 6 -0.539624 1.181400 0.042825 4 1 -0.928980 -0.733126 0.951959 5 1 -1.067032 -0.732736 -0.799901 6 1 0.997331 -1.965938 -0.074773 7 1 1.566016 -0.517848 0.760915 8 1 1.427502 -0.523566 -0.998633 9 1 -1.569144 1.548331 0.064226 10 1 -0.057419 1.592309 -0.847524 11 1 -0.023392 1.585701 0.916966 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530265 0.000000 3 C 1.530595 2.546085 0.000000 4 H 1.094010 2.154155 2.154886 0.000000 5 H 1.094054 2.156371 2.156910 1.757292 0.000000 6 H 2.189666 1.093197 3.504539 2.506925 2.511611 7 H 2.171826 1.092847 2.799432 2.511543 3.068431 8 H 2.171120 1.092662 2.803770 3.066224 2.511164 9 H 2.189948 3.503798 1.093164 2.530401 2.490402 10 H 2.171577 2.776541 1.092743 3.066823 2.535236 11 H 2.172385 2.828003 1.092739 2.489633 3.067893 6 7 8 9 10 6 H 0.000000 7 H 1.765996 0.000000 8 H 1.766069 1.765000 0.000000 9 H 4.353872 3.818861 3.795038 0.000000 10 H 3.790879 3.110527 2.589353 1.765937 0.000000 11 H 3.826168 2.641115 3.197440 1.765761 1.764830 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000203 0.589690 -0.000145 2 6 -1.272956 -0.259904 -0.000166 3 6 1.273129 -0.259631 -0.000165 4 1 -0.000693 1.238838 0.880460 5 1 -0.000531 1.244204 -0.876824 6 1 -2.177187 0.354435 0.005600 7 1 -1.304299 -0.907894 0.879289 8 1 -1.309152 -0.899013 -0.885683 9 1 2.176223 0.353642 -0.057835 10 1 1.279593 -0.943967 -0.852064 11 1 1.336226 -0.861175 0.909913 ---------------------------------------------------------- Rotational constants (GHZ): 29.4956279 8.4184418 7.4566508 Isotopes: C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 61 basis functions 116 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.4912769760 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.206D-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. Keep R1 integrals in memory in canonical form, NReq= 2237484. SCF Done: E(RHF) = -118.263298174 A.U. after 9 cycles Convg = 0.9692D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. JobTyp=1 Pass 2: I= 12 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1509933569D-01 E2= -0.4585277711D-01 alpha-beta T2 = 0.1028386820D+00 E2= -0.3192838285D+00 beta-beta T2 = 0.1509933569D-01 E2= -0.4585277711D-01 ANorm= 0.1064442273D+01 E2 = -0.4109893827D+00 EUMP2 = -0.11867428755630D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2220420. There are 1 degrees of freedom in the 1st order CPHF. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002788577 0.002089453 0.000078371 2 6 -0.002612871 0.002182738 0.000304768 3 6 0.001241829 -0.003259154 -0.000114633 4 1 -0.001273527 -0.000745278 0.000233718 5 1 -0.000731156 -0.000635635 -0.000338592 6 1 -0.001149657 -0.000131795 0.000097342 7 1 0.000590357 0.000375832 0.000646726 8 1 0.000566250 0.000367459 -0.000806359 9 1 -0.000492725 -0.001062629 0.000224643 10 1 0.000303918 0.000459189 -0.000899235 11 1 0.000769006 0.000359821 0.000573251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259154 RMS 0.001183743 Internal Forces: Max 0.003579012 RMS 0.000989872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.62D-01 RLast= 2.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00461 0.00462 0.03628 0.04908 0.05479 Eigenvalues --- 0.05480 0.05644 0.05670 0.08360 0.12211 Eigenvalues --- 0.15822 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16669 0.22469 0.29349 0.30080 0.32201 Eigenvalues --- 0.32286 0.32286 0.32287 0.32290 0.32290 Eigenvalues --- 0.32292 0.355321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.74826690D-04. Quartic linear search produced a step of -0.07571. Iteration 1 RMS(Cart)= 0.01615531 RMS(Int)= 0.00017826 Iteration 2 RMS(Cart)= 0.00018446 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00001826 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 2.89178 -0.00342 -0.00104 -0.00917 -0.01021 2.88157 R2 2.89241 -0.00358 -0.00109 -0.00961 -0.01069 2.88171 R3 2.06738 0.00099 0.00271 -0.00061 0.00210 2.06948 R4 2.06746 0.00088 0.00271 -0.00092 0.00179 2.06925 R5 2.06584 0.00009 0.00283 -0.00333 -0.00050 2.06535 R6 2.06518 0.00095 0.00288 -0.00095 0.00193 2.06711 R7 2.06483 0.00104 0.00291 -0.00071 0.00220 2.06703 R8 2.06578 0.00011 0.00283 -0.00326 -0.00044 2.06534 R9 2.06499 0.00104 0.00289 -0.00069 0.00220 2.06718 R10 2.06498 0.00095 0.00289 -0.00093 0.00196 2.06693 A1 1.96476 -0.00193 -0.00406 -0.00183 -0.00584 1.95892 A2 1.90612 0.00074 0.00026 0.00416 0.00445 1.91057 A3 1.90672 0.00068 0.00022 0.00361 0.00386 1.91058 A4 1.90909 0.00065 0.00004 0.00271 0.00279 1.91188 A5 1.90944 0.00064 0.00001 0.00253 0.00259 1.91202 A6 1.86505 -0.00073 0.00374 -0.01172 -0.00797 1.85708 A7 1.95622 -0.00175 -0.00275 -0.00746 -0.01019 1.94603 A8 1.93161 0.00034 -0.00089 0.00349 0.00261 1.93423 A9 1.88099 0.00062 0.00163 0.00051 0.00216 1.88315 A10 1.93083 0.00044 -0.00083 0.00409 0.00326 1.93409 A11 1.88134 0.00059 0.00159 0.00056 0.00217 1.88351 A12 1.88012 -0.00018 0.00144 -0.00113 0.00030 1.88042 A13 1.95624 -0.00174 -0.00276 -0.00740 -0.01013 1.94611 A14 1.93097 0.00041 -0.00084 0.00390 0.00306 1.93404 A15 1.88107 0.00059 0.00162 0.00046 0.00210 1.88317 A16 1.93210 0.00027 -0.00093 0.00320 0.00228 1.93437 A17 1.88080 0.00067 0.00164 0.00088 0.00254 1.88334 A18 1.87989 -0.00014 0.00145 -0.00096 0.00048 1.88037 D1 3.13592 0.00002 0.00043 -0.00088 -0.00045 3.13547 D2 1.01487 -0.00008 0.00258 -0.00716 -0.00458 1.01029 D3 -1.02067 0.00001 -0.00213 0.00303 0.00089 -1.01977 D4 1.03554 0.00018 0.00078 0.00109 0.00188 1.03742 D5 -1.08551 0.00008 0.00292 -0.00519 -0.00225 -1.08776 D6 3.16214 0.00017 -0.00179 0.00500 0.00322 3.16536 D7 -1.04700 -0.00010 0.00008 -0.00238 -0.00230 -1.04930 D8 -3.16805 -0.00020 0.00222 -0.00866 -0.00644 -3.17448 D9 1.07961 -0.00011 -0.00248 0.00153 -0.00097 1.07864 D10 3.08462 0.00011 -0.00201 0.03537 0.03335 3.11797 D11 -1.07786 0.00025 -0.00413 0.04196 0.03782 -1.04004 D12 0.95820 0.00012 0.00054 0.03136 0.03190 0.99011 D13 0.98457 0.00025 -0.00169 0.03707 0.03539 1.01996 D14 3.10527 0.00038 -0.00381 0.04367 0.03986 3.14514 D15 -1.14184 0.00025 0.00086 0.03307 0.03394 -1.10790 D16 -1.09808 -0.00002 -0.00237 0.03370 0.03132 -1.06676 D17 1.02262 0.00012 -0.00449 0.04029 0.03579 1.05842 D18 3.05869 -0.00002 0.00018 0.02969 0.02987 3.08856 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.052554 0.001800 NO RMS Displacement 0.016163 0.001200 NO Predicted change in Energy=-1.053676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.473786 -0.347472 0.031188 2 6 0.956234 -0.867083 -0.070066 3 6 -0.534783 1.176207 0.041798 4 1 -0.940306 -0.737773 0.941854 5 1 -1.063469 -0.731977 -0.807534 6 1 0.986338 -1.959602 -0.070488 7 1 1.558612 -0.514540 0.772193 8 1 1.432768 -0.516964 -0.990276 9 1 -1.565794 1.535553 0.090657 10 1 -0.077067 1.589811 -0.861562 11 1 0.003670 1.581052 0.903488 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524862 0.000000 3 C 1.524936 2.531932 0.000000 4 H 1.095120 2.153501 2.153571 0.000000 5 H 1.095000 2.154370 2.154539 1.753727 0.000000 6 H 2.177444 1.092934 3.487078 2.495929 2.500402 7 H 2.169709 1.093868 2.788261 2.514599 3.068896 8 H 2.169577 1.093826 2.793432 3.068121 2.512135 9 H 2.177568 3.486992 1.092932 2.506747 2.490135 10 H 2.169666 2.780378 1.093906 3.068409 2.523213 11 H 2.169810 2.801527 1.093774 2.503899 3.068629 6 7 8 9 10 6 H 0.000000 7 H 1.767997 0.000000 8 H 1.768196 1.766958 0.000000 9 H 4.330757 3.798589 3.791123 0.000000 10 H 3.788794 3.126162 2.595124 1.768042 0.000000 11 H 3.801381 2.612774 3.167070 1.768044 1.766917 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.000048 0.589375 -0.000120 2 6 -1.265947 -0.260744 -0.000083 3 6 1.265984 -0.260679 -0.000027 4 1 -0.000099 1.244147 0.877697 5 1 -0.000145 1.246496 -0.876028 6 1 -2.165382 0.360129 0.006076 7 1 -1.298964 -0.909026 0.880364 8 1 -1.304642 -0.900362 -0.886563 9 1 2.165270 0.359971 -0.024075 10 1 1.290349 -0.921731 -0.871260 11 1 1.313678 -0.887331 0.895168 ---------------------------------------------------------- Rotational constants (GHZ): 29.4183950 8.5017342 7.5170964 Isotopes: C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 61 basis functions 116 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6670074132 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.105D-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. Keep R1 integrals in memory in canonical form, NReq= 2237484. SCF Done: E(RHF) = -118.263309083 A.U. after 8 cycles Convg = 0.6807D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. JobTyp=1 Pass 2: I= 12 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1509870856D-01 E2= -0.4589294699D-01 alpha-beta T2 = 0.1027643466D+00 E2= -0.3193079336D+00 beta-beta T2 = 0.1509870856D-01 E2= -0.4589294699D-01 ANorm= 0.1064406766D+01 E2 = -0.4110938275D+00 EUMP2 = -0.11867440291016D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2220420. There are 1 degrees of freedom in the 1st order CPHF. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045947 0.000781118 0.000160985 2 6 -0.000569094 -0.000039471 0.000078498 3 6 -0.000224394 -0.000553268 -0.000108541 4 1 -0.000336397 -0.000184063 0.000175662 5 1 -0.000173894 -0.000168199 -0.000315130 6 1 0.000141555 -0.000419985 -0.000035571 7 1 0.000115351 0.000082093 0.000135123 8 1 0.000120404 0.000083994 -0.000145919 9 1 -0.000355659 0.000254312 0.000125566 10 1 0.000009707 0.000080723 -0.000176084 11 1 0.000226476 0.000082745 0.000105411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045947 RMS 0.000319007 Internal Forces: Max 0.000460979 RMS 0.000168339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.09D+00 RLast= 1.07D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00377 0.00463 0.03630 0.04765 0.05535 Eigenvalues --- 0.05536 0.05621 0.05713 0.08324 0.12185 Eigenvalues --- 0.15871 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17202 0.23568 0.30079 0.31258 0.32257 Eigenvalues --- 0.32286 0.32287 0.32289 0.32290 0.32292 Eigenvalues --- 0.32371 0.347261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55983949D-05. Quartic linear search produced a step of 0.09016. Iteration 1 RMS(Cart)= 0.00814133 RMS(Int)= 0.00005033 Iteration 2 RMS(Cart)= 0.00005251 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000064 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 2.88157 -0.00008 -0.00092 -0.00014 -0.00106 2.88051 R2 2.88171 -0.00012 -0.00096 -0.00028 -0.00124 2.88047 R3 2.06948 0.00035 0.00019 0.00113 0.00132 2.07079 R4 2.06925 0.00039 0.00016 0.00126 0.00143 2.07067 R5 2.06535 0.00042 -0.00004 0.00139 0.00135 2.06669 R6 2.06711 0.00019 0.00017 0.00058 0.00075 2.06786 R7 2.06703 0.00020 0.00020 0.00060 0.00080 2.06783 R8 2.06534 0.00042 -0.00004 0.00140 0.00136 2.06670 R9 2.06718 0.00018 0.00020 0.00053 0.00073 2.06791 R10 2.06693 0.00023 0.00018 0.00069 0.00086 2.06779 A1 1.95892 0.00046 -0.00053 0.00297 0.00244 1.96136 A2 1.91057 -0.00011 0.00040 0.00011 0.00051 1.91108 A3 1.91058 -0.00011 0.00035 0.00009 0.00043 1.91101 A4 1.91188 -0.00014 0.00025 -0.00086 -0.00061 1.91128 A5 1.91202 -0.00015 0.00023 -0.00098 -0.00074 1.91128 A6 1.85708 0.00002 -0.00072 -0.00158 -0.00229 1.85478 A7 1.94603 0.00020 -0.00092 0.00183 0.00091 1.94694 A8 1.93423 -0.00004 0.00024 -0.00040 -0.00017 1.93406 A9 1.88315 -0.00006 0.00019 -0.00017 0.00002 1.88317 A10 1.93409 -0.00001 0.00029 -0.00023 0.00007 1.93415 A11 1.88351 -0.00008 0.00020 -0.00039 -0.00019 1.88332 A12 1.88042 -0.00003 0.00003 -0.00072 -0.00069 1.87972 A13 1.94611 0.00019 -0.00091 0.00175 0.00084 1.94695 A14 1.93404 -0.00001 0.00028 -0.00020 0.00007 1.93411 A15 1.88317 -0.00006 0.00019 -0.00019 0.00000 1.88317 A16 1.93437 -0.00005 0.00021 -0.00052 -0.00032 1.93406 A17 1.88334 -0.00005 0.00023 -0.00024 -0.00001 1.88333 A18 1.88037 -0.00002 0.00004 -0.00067 -0.00063 1.87974 D1 3.13547 0.00003 -0.00004 0.00267 0.00263 3.13810 D2 1.01029 -0.00006 -0.00041 0.00050 0.00009 1.01038 D3 -1.01977 0.00006 0.00008 0.00282 0.00290 -1.01687 D4 1.03742 0.00000 0.00017 0.00194 0.00211 1.03953 D5 -1.08776 -0.00010 -0.00020 -0.00023 -0.00043 -1.08820 D6 3.16536 0.00002 0.00029 0.00209 0.00238 3.16774 D7 -1.04930 0.00006 -0.00021 0.00325 0.00305 -1.04625 D8 -3.17448 -0.00003 -0.00058 0.00108 0.00050 -3.17398 D9 1.07864 0.00009 -0.00009 0.00340 0.00332 1.08196 D10 3.11797 0.00005 0.00301 0.01473 0.01774 3.13570 D11 -1.04004 0.00015 0.00341 0.01692 0.02033 -1.01971 D12 0.99011 0.00002 0.00288 0.01451 0.01739 1.00749 D13 1.01996 0.00001 0.00319 0.01394 0.01713 1.03709 D14 3.14514 0.00011 0.00359 0.01613 0.01972 3.16486 D15 -1.10790 -0.00002 0.00306 0.01372 0.01678 -1.09112 D16 -1.06676 0.00007 0.00282 0.01525 0.01807 -1.04869 D17 1.05842 0.00017 0.00323 0.01744 0.02067 1.07908 D18 3.08856 0.00004 0.00269 0.01503 0.01773 3.10629 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.026210 0.001800 NO RMS Displacement 0.008143 0.001200 NO Predicted change in Energy=-8.562979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.473448 -0.347099 0.029581 2 6 0.955704 -0.868291 -0.067227 3 6 -0.536223 1.175843 0.040929 4 1 -0.945048 -0.739286 0.937655 5 1 -1.060832 -0.731283 -0.811881 6 1 0.985250 -1.961534 -0.070792 7 1 1.555298 -0.518434 0.778650 8 1 1.436944 -0.515733 -0.984557 9 1 -1.567257 1.534971 0.104687 10 1 -0.091457 1.590178 -0.869006 11 1 0.014710 1.581335 0.894970 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524299 0.000000 3 C 1.524278 2.532988 0.000000 4 H 1.095817 2.153901 2.153828 0.000000 5 H 1.095754 2.153996 2.153980 1.753382 0.000000 6 H 2.178135 1.093647 3.488623 2.497380 2.499836 7 H 2.169394 1.094267 2.790926 2.515111 3.069076 8 H 2.169449 1.094250 2.794000 3.069000 2.512998 9 H 2.178129 3.488632 1.093650 2.500645 2.496491 10 H 2.169429 2.789887 1.094291 3.069046 2.516374 11 H 2.169344 2.794989 1.094229 2.511620 3.068931 6 7 8 9 10 6 H 0.000000 7 H 1.768910 0.000000 8 H 1.768992 1.767177 0.000000 9 H 4.332623 3.797505 3.796980 0.000000 10 H 3.796195 3.142104 2.604654 1.768929 0.000000 11 H 3.798231 2.606908 3.154848 1.768988 1.767191 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000013 0.587983 -0.000041 2 6 -1.266500 -0.260212 -0.000025 3 6 1.266488 -0.260228 0.000010 4 1 0.000054 1.245208 0.876811 5 1 0.000029 1.245534 -0.876570 6 1 -2.166303 0.361405 0.003486 7 1 -1.301222 -0.907103 0.881874 8 1 -1.304594 -0.902266 -0.885293 9 1 2.166310 0.361345 -0.005992 10 1 1.300047 -0.909014 -0.880571 11 1 1.305673 -0.900369 0.886589 ---------------------------------------------------------- Rotational constants (GHZ): 29.4584652 8.4944594 7.5140775 Isotopes: C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 61 basis functions 116 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6566380103 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.105D-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. Keep R1 integrals in memory in canonical form, NReq= 2237484. SCF Done: E(RHF) = -118.263272471 A.U. after 8 cycles Convg = 0.2969D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. JobTyp=1 Pass 2: I= 12 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1510214922D-01 E2= -0.4589603152D-01 alpha-beta T2 = 0.1028055885D+00 E2= -0.3193481785D+00 beta-beta T2 = 0.1510214922D-01 E2= -0.4589603152D-01 ANorm= 0.1064429372D+01 E2 = -0.4111402416D+00 EUMP2 = -0.11867441271289D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2220420. There are 1 degrees of freedom in the 1st order CPHF. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113963 -0.000091152 0.000055054 2 6 0.000054118 -0.000100754 0.000023358 3 6 -0.000077858 0.000092033 -0.000039494 4 1 0.000026565 0.000036806 -0.000046960 5 1 0.000052633 0.000015466 -0.000007505 6 1 0.000042493 0.000086575 -0.000021262 7 1 -0.000011140 -0.000041675 -0.000042413 8 1 -0.000001879 -0.000026098 0.000050332 9 1 0.000099109 0.000014526 0.000026217 10 1 -0.000056051 -0.000003305 0.000051379 11 1 -0.000014027 0.000017578 -0.000048706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113963 RMS 0.000054327 Internal Forces: Max 0.000122658 RMS 0.000042903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.14D+00 RLast= 5.60D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00299 0.00466 0.03608 0.04882 0.05529 Eigenvalues --- 0.05530 0.05623 0.05727 0.08353 0.12206 Eigenvalues --- 0.15859 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.17118 0.23319 0.30082 0.31548 0.32232 Eigenvalues --- 0.32284 0.32286 0.32289 0.32290 0.32291 Eigenvalues --- 0.33844 0.366221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.13386402D-07. Quartic linear search produced a step of 0.15086. Iteration 1 RMS(Cart)= 0.00262645 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000012 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 2.88051 0.00011 -0.00016 0.00030 0.00014 2.88065 R2 2.88047 0.00012 -0.00019 0.00037 0.00019 2.88065 R3 2.07079 -0.00006 0.00020 -0.00032 -0.00012 2.07067 R4 2.07067 -0.00003 0.00022 -0.00021 0.00001 2.07068 R5 2.06669 -0.00009 0.00020 -0.00045 -0.00025 2.06645 R6 2.06786 -0.00005 0.00011 -0.00022 -0.00011 2.06775 R7 2.06783 -0.00005 0.00012 -0.00022 -0.00010 2.06773 R8 2.06670 -0.00009 0.00020 -0.00046 -0.00025 2.06644 R9 2.06791 -0.00007 0.00011 -0.00027 -0.00016 2.06775 R10 2.06779 -0.00004 0.00013 -0.00019 -0.00006 2.06774 A1 1.96136 0.00008 0.00037 -0.00002 0.00035 1.96171 A2 1.91108 -0.00003 0.00008 -0.00008 0.00000 1.91108 A3 1.91101 -0.00002 0.00007 0.00000 0.00007 1.91108 A4 1.91128 -0.00003 -0.00009 -0.00014 -0.00023 1.91105 A5 1.91128 -0.00003 -0.00011 -0.00010 -0.00022 1.91107 A6 1.85478 0.00003 -0.00035 0.00036 0.00001 1.85479 A7 1.94694 0.00005 0.00014 0.00009 0.00022 1.94716 A8 1.93406 0.00002 -0.00003 0.00026 0.00024 1.93430 A9 1.88317 -0.00004 0.00000 -0.00018 -0.00018 1.88299 A10 1.93415 0.00002 0.00001 0.00015 0.00016 1.93432 A11 1.88332 -0.00004 -0.00003 -0.00026 -0.00029 1.88302 A12 1.87972 -0.00002 -0.00010 -0.00008 -0.00019 1.87954 A13 1.94695 0.00005 0.00013 0.00007 0.00020 1.94715 A14 1.93411 0.00002 0.00001 0.00020 0.00021 1.93432 A15 1.88317 -0.00004 0.00000 -0.00019 -0.00019 1.88298 A16 1.93406 0.00003 -0.00005 0.00029 0.00024 1.93430 A17 1.88333 -0.00005 0.00000 -0.00030 -0.00030 1.88304 A18 1.87974 -0.00003 -0.00009 -0.00011 -0.00021 1.87953 D1 3.13810 0.00002 0.00040 0.00184 0.00224 3.14034 D2 1.01038 0.00001 0.00001 0.00190 0.00192 1.01229 D3 -1.01687 0.00001 0.00044 0.00160 0.00203 -1.01484 D4 1.03953 0.00001 0.00032 0.00183 0.00215 1.04168 D5 -1.08820 0.00000 -0.00007 0.00189 0.00183 -1.08637 D6 3.16774 0.00000 0.00036 0.00159 0.00195 3.16969 D7 -1.04625 0.00001 0.00046 0.00167 0.00213 -1.04413 D8 -3.17398 0.00000 0.00008 0.00173 0.00180 -3.17218 D9 1.08196 0.00000 0.00050 0.00142 0.00192 1.08388 D10 3.13570 0.00001 0.00268 0.00254 0.00522 3.14092 D11 -1.01971 0.00002 0.00307 0.00243 0.00550 -1.01421 D12 1.00749 0.00002 0.00262 0.00281 0.00543 1.01292 D13 1.03709 0.00001 0.00258 0.00259 0.00518 1.04226 D14 3.16486 0.00001 0.00298 0.00248 0.00546 3.17032 D15 -1.09112 0.00002 0.00253 0.00286 0.00539 -1.08573 D16 -1.04869 0.00001 0.00273 0.00241 0.00514 -1.04355 D17 1.07908 0.00001 0.00312 0.00231 0.00542 1.08450 D18 3.10629 0.00002 0.00267 0.00268 0.00535 3.11164 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008259 0.001800 NO RMS Displacement 0.002626 0.001200 NO Predicted change in Energy=-5.778157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.473543 -0.347162 0.029278 2 6 0.955665 -0.868639 -0.066340 3 6 -0.536592 1.175869 0.040455 4 1 -0.946017 -0.739415 0.936791 5 1 -1.060064 -0.731284 -0.812818 6 1 0.985113 -1.961743 -0.072057 7 1 1.554242 -0.520734 0.780985 8 1 1.438537 -0.514599 -0.982177 9 1 -1.567212 1.534963 0.108642 10 1 -0.095973 1.590212 -0.871391 11 1 0.017874 1.581961 0.891883 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524374 0.000000 3 C 1.524376 2.533426 0.000000 4 H 1.095754 2.153919 2.153918 0.000000 5 H 1.095757 2.153895 2.153911 1.753341 0.000000 6 H 2.178260 1.093516 3.488962 2.498224 2.499101 7 H 2.169586 1.094208 2.792567 2.514637 3.069062 8 H 2.169591 1.094197 2.793670 3.069052 2.513691 9 H 2.178258 3.488959 1.093515 2.498902 2.498433 10 H 2.169604 2.792848 1.094207 3.069081 2.514408 11 H 2.169584 2.793400 1.094199 2.513939 3.069049 6 7 8 9 10 6 H 0.000000 7 H 1.768643 0.000000 8 H 1.768654 1.766965 0.000000 9 H 4.332894 3.797554 3.798042 0.000000 10 H 3.797903 3.147960 2.607149 1.768632 0.000000 11 H 3.797706 2.606540 3.150547 1.768664 1.766965 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000001 0.587880 -0.000002 2 6 1.266712 -0.260152 0.000004 3 6 -1.266714 -0.260150 -0.000006 4 1 0.000002 1.245265 -0.876656 5 1 0.000011 1.245224 0.876685 6 1 2.166449 0.361338 -0.001266 7 1 1.302811 -0.905560 -0.882853 8 1 1.304025 -0.903760 0.884110 9 1 -2.166445 0.361347 0.000674 10 1 -1.303123 -0.905135 0.883147 11 1 -1.303728 -0.904183 -0.883818 ---------------------------------------------------------- Rotational constants (GHZ): 29.4655096 8.4917009 7.5121866 Isotopes: C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 61 basis functions 116 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6533418597 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.107D-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. Keep R1 integrals in memory in canonical form, NReq= 2237484. SCF Done: E(RHF) = -118.263281805 A.U. after 12 cycles Convg = 0.2947D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 61 NOA= 13 NOB= 13 NVA= 48 NVB= 48 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. JobTyp=1 Pass 2: I= 12 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1510155097D-01 E2= -0.4589490750D-01 alpha-beta T2 = 0.1028007959D+00 E2= -0.3193417414D+00 beta-beta T2 = 0.1510155097D-01 E2= -0.4589490750D-01 ANorm= 0.1064426558D+01 E2 = -0.4111315564D+00 EUMP2 = -0.11867441336106D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2220420. There are 1 degrees of freedom in the 1st order CPHF. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084882 -0.000062266 0.000000125 2 6 0.000051251 -0.000006136 0.000005882 3 6 0.000008155 0.000048988 -0.000008508 4 1 0.000027225 0.000024625 -0.000006347 5 1 0.000028263 0.000017367 0.000007562 6 1 0.000002376 -0.000004937 -0.000006806 7 1 -0.000012189 -0.000006591 -0.000003729 8 1 -0.000006715 0.000002409 0.000005593 9 1 -0.000003653 0.000004619 0.000005454 10 1 -0.000005558 -0.000010959 0.000005376 11 1 -0.000004275 -0.000007120 -0.000004602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084882 RMS 0.000024349 Internal Forces: Max 0.000037715 RMS 0.000011129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.12D+00 RLast= 1.72D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00269 0.00465 0.03613 0.04910 0.05524 Eigenvalues --- 0.05527 0.05621 0.05746 0.08357 0.12207 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16213 Eigenvalues --- 0.17175 0.23811 0.30084 0.31015 0.32272 Eigenvalues --- 0.32284 0.32289 0.32290 0.32290 0.32512 Eigenvalues --- 0.33796 0.350631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.66233429D-08. Quartic linear search produced a step of 0.13673. Iteration 1 RMS(Cart)= 0.00052895 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 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 2.88065 0.00004 0.00002 0.00010 0.00012 2.88077 R2 2.88065 0.00004 0.00003 0.00009 0.00012 2.88077 R3 2.07067 -0.00003 -0.00002 -0.00007 -0.00008 2.07059 R4 2.07068 -0.00003 0.00000 -0.00008 -0.00008 2.07060 R5 2.06645 0.00001 -0.00003 0.00005 0.00002 2.06646 R6 2.06775 -0.00001 -0.00002 -0.00002 -0.00004 2.06772 R7 2.06773 -0.00001 -0.00001 0.00000 -0.00002 2.06771 R8 2.06644 0.00001 -0.00003 0.00005 0.00002 2.06646 R9 2.06775 -0.00001 -0.00002 -0.00001 -0.00003 2.06772 R10 2.06774 -0.00001 -0.00001 -0.00001 -0.00002 2.06772 A1 1.96171 0.00000 0.00005 -0.00009 -0.00005 1.96166 A2 1.91108 0.00000 0.00000 -0.00005 -0.00005 1.91104 A3 1.91108 0.00000 0.00001 -0.00006 -0.00005 1.91103 A4 1.91105 0.00000 -0.00003 -0.00001 -0.00004 1.91101 A5 1.91107 0.00000 -0.00003 -0.00003 -0.00006 1.91101 A6 1.85479 0.00001 0.00000 0.00025 0.00026 1.85505 A7 1.94716 0.00001 0.00003 0.00001 0.00004 1.94720 A8 1.93430 -0.00001 0.00003 -0.00006 -0.00003 1.93427 A9 1.88299 0.00000 -0.00002 0.00004 0.00002 1.88301 A10 1.93432 -0.00001 0.00002 -0.00007 -0.00005 1.93427 A11 1.88302 0.00000 -0.00004 0.00003 -0.00001 1.88301 A12 1.87954 0.00001 -0.00003 0.00006 0.00004 1.87957 A13 1.94715 0.00001 0.00003 0.00002 0.00005 1.94720 A14 1.93432 -0.00001 0.00003 -0.00008 -0.00005 1.93427 A15 1.88298 0.00000 -0.00003 0.00006 0.00003 1.88301 A16 1.93430 -0.00001 0.00003 -0.00007 -0.00004 1.93426 A17 1.88304 0.00000 -0.00004 0.00002 -0.00002 1.88302 A18 1.87953 0.00001 -0.00003 0.00007 0.00004 1.87957 D1 3.14034 0.00000 0.00031 0.00061 0.00091 3.14125 D2 1.01229 0.00001 0.00026 0.00077 0.00103 1.01333 D3 -1.01484 0.00000 0.00028 0.00050 0.00078 -1.01406 D4 1.04168 0.00000 0.00029 0.00059 0.00089 1.04257 D5 -1.08637 0.00001 0.00025 0.00076 0.00101 -1.08536 D6 3.16969 0.00000 0.00027 0.00048 0.00075 3.17044 D7 -1.04413 0.00000 0.00029 0.00060 0.00089 -1.04324 D8 -3.17218 0.00001 0.00025 0.00077 0.00101 -3.17116 D9 1.08388 0.00000 0.00026 0.00049 0.00076 1.08464 D10 3.14092 0.00000 0.00071 -0.00002 0.00069 3.14161 D11 -1.01421 0.00000 0.00075 -0.00019 0.00057 -1.01365 D12 1.01292 0.00001 0.00074 0.00007 0.00081 1.01374 D13 1.04226 0.00000 0.00071 -0.00005 0.00066 1.04292 D14 3.17032 -0.00001 0.00075 -0.00021 0.00053 3.17085 D15 -1.08573 0.00001 0.00074 0.00004 0.00078 -1.08495 D16 -1.04355 0.00000 0.00070 -0.00003 0.00067 -1.04288 D17 1.08450 0.00000 0.00074 -0.00020 0.00055 1.08505 D18 3.11164 0.00001 0.00073 0.00006 0.00079 3.11243 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-3.282560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.5244 -DE/DX = 0. ! ! R2 R(3,1) 1.5244 -DE/DX = 0. ! ! R3 R(4,1) 1.0958 -DE/DX = 0. ! ! R4 R(5,1) 1.0958 -DE/DX = 0. ! ! R5 R(6,2) 1.0935 -DE/DX = 0. ! ! R6 R(7,2) 1.0942 -DE/DX = 0. ! ! R7 R(8,2) 1.0942 -DE/DX = 0. ! ! R8 R(9,3) 1.0935 -DE/DX = 0. ! ! R9 R(10,3) 1.0942 -DE/DX = 0. ! ! R10 R(11,3) 1.0942 -DE/DX = 0. ! ! A1 A(2,1,3) 112.3975 -DE/DX = 0. ! ! A2 A(2,1,4) 109.497 -DE/DX = 0. ! ! A3 A(3,1,4) 109.4967 -DE/DX = 0. ! ! A4 A(2,1,5) 109.4949 -DE/DX = 0. ! ! A5 A(3,1,5) 109.496 -DE/DX = 0. ! ! A6 A(4,1,5) 106.2718 -DE/DX = 0. ! ! A7 A(1,2,6) 111.564 -DE/DX = 0. ! ! A8 A(1,2,7) 110.827 -DE/DX = 0. ! ! A9 A(6,2,7) 107.8875 -DE/DX = 0. ! ! A10 A(1,2,8) 110.8281 -DE/DX = 0. ! ! A11 A(6,2,8) 107.8893 -DE/DX = 0. ! ! A12 A(7,2,8) 107.6895 -DE/DX = 0. ! ! A13 A(1,3,9) 111.5637 -DE/DX = 0. ! ! A14 A(1,3,10) 110.8284 -DE/DX = 0. ! ! A15 A(9,3,10) 107.8867 -DE/DX = 0. ! ! A16 A(1,3,11) 110.8272 -DE/DX = 0. ! ! A17 A(9,3,11) 107.8901 -DE/DX = 0. ! ! A18 A(10,3,11) 107.6894 -DE/DX = 0. ! ! D1 D(6,2,1,3) 179.9283 -DE/DX = 0. ! ! D2 D(6,2,1,4) 58.0001 -DE/DX = 0. ! ! D3 D(6,2,1,5) -58.1458 -DE/DX = 0. ! ! D4 D(7,2,1,3) 59.6839 -DE/DX = 0. ! ! D5 D(7,2,1,4) -62.2444 -DE/DX = 0. ! ! D6 D(7,2,1,5) 181.6098 -DE/DX = 0. ! ! D7 D(8,2,1,3) -59.8242 -DE/DX = 0. ! ! D8 D(8,2,1,4) -181.7524 -DE/DX = 0. ! ! D9 D(8,2,1,5) 62.1017 -DE/DX = 0. ! ! D10 D(9,3,1,2) 179.9615 -DE/DX = 0. ! ! D11 D(9,3,1,4) -58.1101 -DE/DX = 0. ! ! D12 D(9,3,1,5) 58.0362 -DE/DX = 0. ! ! D13 D(10,3,1,2) 59.7173 -DE/DX = 0. ! ! D14 D(10,3,1,4) 181.6458 -DE/DX = 0. ! ! D15 D(10,3,1,5) -62.2079 -DE/DX = 0. ! ! D16 D(11,3,1,2) -59.791 -DE/DX = 0. ! ! D17 D(11,3,1,4) 62.1375 -DE/DX = 0. ! ! D18 D(11,3,1,5) 178.2838 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000001 0.587880 -0.000002 2 6 1.266712 -0.260152 0.000004 3 6 -1.266714 -0.260150 -0.000006 4 1 0.000002 1.245265 -0.876656 5 1 0.000011 1.245224 0.876685 6 1 2.166449 0.361338 -0.001266 7 1 1.302811 -0.905560 -0.882853 8 1 1.304025 -0.903760 0.884110 9 1 -2.166445 0.361347 0.000674 10 1 -1.303123 -0.905135 0.883147 11 1 -1.303728 -0.904183 -0.883818 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524374 0.000000 3 C 1.524376 2.533426 0.000000 4 H 1.095754 2.153919 2.153918 0.000000 5 H 1.095757 2.153895 2.153911 1.753341 0.000000 6 H 2.178260 1.093516 3.488962 2.498224 2.499101 7 H 2.169586 1.094208 2.792567 2.514637 3.069062 8 H 2.169591 1.094197 2.793670 3.069052 2.513691 9 H 2.178258 3.488959 1.093515 2.498902 2.498433 10 H 2.169604 2.792848 1.094207 3.069081 2.514408 11 H 2.169584 2.793400 1.094199 2.513939 3.069049 6 7 8 9 10 6 H 0.000000 7 H 1.768643 0.000000 8 H 1.768654 1.766965 0.000000 9 H 4.332894 3.797554 3.798042 0.000000 10 H 3.797903 3.147960 2.607149 1.768632 0.000000 11 H 3.797706 2.606540 3.150547 1.768664 1.766965 11 11 H 0.000000 Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000001 0.587880 -0.000002 2 6 1.266712 -0.260152 0.000004 3 6 -1.266714 -0.260150 -0.000006 4 1 0.000002 1.245265 -0.876656 5 1 0.000011 1.245224 0.876685 6 1 2.166449 0.361338 -0.001266 7 1 1.302811 -0.905560 -0.882853 8 1 1.304025 -0.903760 0.884110 9 1 -2.166445 0.361347 0.000674 10 1 -1.303123 -0.905135 0.883147 11 1 -1.303728 -0.904183 -0.883818 ---------------------------------------------------------- Rotational constants (GHZ): 29.4655096 8.4917009 7.5121866 Isotopes: C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 61 basis functions 116 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6533418597 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.21770 -11.21045 -11.21041 -1.05335 -0.92419 Alpha occ. eigenvalues -- -0.79846 -0.62378 -0.59744 -0.54928 -0.53015 Alpha occ. eigenvalues -- -0.47491 -0.47489 -0.46657 Alpha virt. eigenvalues -- 0.23275 0.29533 0.29600 0.29610 0.31691 Alpha virt. eigenvalues -- 0.34139 0.34982 0.35353 0.39393 0.44300 Alpha virt. eigenvalues -- 0.71274 0.71599 0.74922 0.76056 0.78658 Alpha virt. eigenvalues -- 0.94060 0.97806 0.97857 1.01748 1.14225 Alpha virt. eigenvalues -- 1.16242 1.17239 1.18733 1.20392 1.22893 Alpha virt. eigenvalues -- 1.23991 1.25128 1.25606 1.64225 1.73665 Alpha virt. eigenvalues -- 1.75289 1.81488 2.04029 2.20711 2.24777 Alpha virt. eigenvalues -- 2.29344 2.35759 2.42150 2.57238 2.59615 Alpha virt. eigenvalues -- 2.67271 2.73011 2.76396 2.92297 3.03247 Alpha virt. eigenvalues -- 4.57304 4.70826 4.89042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044909 0.338670 0.338670 0.402019 0.402015 -0.035742 2 C 0.338670 5.108001 -0.062661 -0.041914 -0.041910 0.394034 3 C 0.338670 -0.062661 5.108000 -0.041909 -0.041913 0.004481 4 H 0.402019 -0.041914 -0.041909 0.563114 -0.032672 -0.002544 5 H 0.402015 -0.041910 -0.041913 -0.032672 0.563121 -0.002529 6 H -0.035742 0.394034 0.004481 -0.002544 -0.002529 0.538065 7 H -0.039026 0.390916 -0.003362 -0.003133 0.004365 -0.027638 8 H -0.039007 0.390912 -0.003348 0.004364 -0.003151 -0.027631 9 H -0.035742 0.004481 0.394034 -0.002534 -0.002540 -0.000097 10 H -0.039022 -0.003355 0.390916 0.004365 -0.003138 -0.000069 11 H -0.039011 -0.003355 0.390912 -0.003146 0.004364 -0.000070 7 8 9 10 11 1 C -0.039026 -0.039007 -0.035742 -0.039022 -0.039011 2 C 0.390916 0.390912 0.004481 -0.003355 -0.003355 3 C -0.003362 -0.003348 0.394034 0.390916 0.390912 4 H -0.003133 0.004364 -0.002534 0.004365 -0.003146 5 H 0.004365 -0.003151 -0.002540 -0.003138 0.004364 6 H -0.027638 -0.027631 -0.000097 -0.000069 -0.000070 7 H 0.549867 -0.029584 -0.000069 0.000080 0.002865 8 H -0.029584 0.549841 -0.000070 0.002862 0.000080 9 H -0.000069 -0.000070 0.538065 -0.027639 -0.027630 10 H 0.000080 0.002862 -0.027639 0.549862 -0.029584 11 H 0.002865 0.000080 -0.027630 -0.029584 0.549844 Total atomic charges: 1 1 C -0.298732 2 C -0.473818 3 C -0.473819 4 H 0.153991 5 H 0.153990 6 H 0.159741 7 H 0.154719 8 H 0.154733 9 H 0.159742 10 H 0.154723 11 H 0.154730 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009249 2 C -0.004625 3 C -0.004624 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 226.2056 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0649 Z= 0.0000 Tot= 0.0649 Quadrupole moment (Debye-Ang): XX= -22.3768 YY= -21.9944 ZZ= -21.5562 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.1899 ZZZ= 0.0009 XYY= 0.0000 XXY= 1.4589 XXZ= -0.0002 XZZ= 0.0000 YZZ= -0.4730 YYZ= -0.0006 XYZ= -0.0014 Hexadecapole moment (Debye-Ang**3): XXXX= -200.9508 YYYY= -70.1638 ZZZZ= -42.8032 XXXY= 0.0000 XXXZ= -0.0054 YYYX= 0.0000 YYYZ= 0.0007 ZZZX= 0.0046 ZZZY= -0.0005 XXYY= -44.8319 XXZZ= -41.6228 YYZZ= -16.9099 XXYZ= -0.0013 YYXZ= -0.0017 ZZXY= 0.0000 N-N= 8.265334185968D+01 E-N=-4.397182831495D+02 KE= 1.181482101049D+02 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-31G(d)\C3H8\GLASER\30-Jul-1900\0\\# MP2( FULL)/6-31G* OPT\\propane\\0,1\C,0.00000127,0.5878799984,-0.000002484\ C,1.2667124011,-0.260152253,0.0000041564\C,-1.266713895,-0.2601503194, -0.0000055148\H,0.0000024418,1.2452646721,-0.8766560399\H,0.0000107867 ,1.2452243856,0.8766852807\H,2.1664487113,0.3613375004,-0.001265501\H, 1.3028111656,-0.9055602483,-0.8828532604\H,1.304024958,-0.9037603176,0 .8841101918\H,-2.1664449962,0.3613473882,0.0006736527\H,-1.3031232894, -0.9051349159,0.8831465795\H,-1.3037284345,-0.904183021,-0.883817849\\ Version=SGI-G94RevC.3\HF=-118.2632818\MP2=-118.6744134\RMSD=2.947e-09\ RMSF=2.435e-05\Dipole=-0.0165626,-0.0121408,0.0010144\PG=C01 [X(C3H8)] \\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 10 minutes 30.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94