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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\boat\rl_boatopt.chk -------------------------------------------------------------- # opt b3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- boat optdft ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.17836 1.07 1.20634 C 0.41399 1.38977 0. C -0.17836 1.07 -1.20634 C -0.17836 -1.07 -1.20641 C 0.41382 -1.38977 0. C -0.17836 -1.07 1.20641 H 0.34015 1.27622 2.12393 H 1.47567 1.5669 0. H 1.47547 -1.56721 0. H -1.24967 -1.09612 1.28119 H 0.34049 -1.2761 2.12383 H -1.2497 1.09614 1.28076 H 0.34015 1.27622 -2.12393 H -1.2497 1.09614 -1.28076 H -1.24967 -1.09612 -1.28119 H 0.34049 -1.2761 -2.12383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.14 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4177 estimate D2E/DX2 ! ! R5 R(1,11) 2.572 estimate D2E/DX2 ! ! R6 R(1,12) 1.0742 estimate D2E/DX2 ! ! R7 R(2,3) 1.3814 estimate D2E/DX2 ! ! R8 R(2,5) 2.7795 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.14 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0742 estimate D2E/DX2 ! ! R13 R(3,15) 2.4177 estimate D2E/DX2 ! ! R14 R(3,16) 2.572 estimate D2E/DX2 ! ! R15 R(4,5) 1.3814 estimate D2E/DX2 ! ! R16 R(4,13) 2.572 estimate D2E/DX2 ! ! R17 R(4,14) 2.4177 estimate D2E/DX2 ! ! R18 R(4,15) 1.0742 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3814 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.572 estimate D2E/DX2 ! ! R23 R(6,10) 1.0742 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4177 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3854 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6469 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.1136 estimate D2E/DX2 ! ! A4 A(2,1,11) 115.8586 estimate D2E/DX2 ! ! A5 A(2,1,12) 118.8478 estimate D2E/DX2 ! ! A6 A(7,1,10) 111.0709 estimate D2E/DX2 ! ! A7 A(7,1,11) 76.8776 estimate D2E/DX2 ! ! A8 A(7,1,12) 114.6861 estimate D2E/DX2 ! ! A9 A(10,1,11) 42.3625 estimate D2E/DX2 ! ! A10 A(10,1,12) 65.0225 estimate D2E/DX2 ! ! A11 A(11,1,12) 101.459 estimate D2E/DX2 ! ! A12 A(1,2,3) 121.677 estimate D2E/DX2 ! ! A13 A(1,2,5) 76.6148 estimate D2E/DX2 ! ! A14 A(1,2,8) 117.4536 estimate D2E/DX2 ! ! A15 A(3,2,5) 76.6148 estimate D2E/DX2 ! ! A16 A(3,2,8) 117.4536 estimate D2E/DX2 ! ! A17 A(5,2,8) 99.4756 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.3854 estimate D2E/DX2 ! ! A19 A(2,3,13) 119.6469 estimate D2E/DX2 ! ! A20 A(2,3,14) 118.8478 estimate D2E/DX2 ! ! A21 A(2,3,15) 115.1136 estimate D2E/DX2 ! ! A22 A(2,3,16) 115.8586 estimate D2E/DX2 ! ! A23 A(13,3,14) 114.6861 estimate D2E/DX2 ! ! A24 A(13,3,15) 111.0709 estimate D2E/DX2 ! ! A25 A(13,3,16) 76.8776 estimate D2E/DX2 ! ! A26 A(14,3,15) 65.0225 estimate D2E/DX2 ! ! A27 A(14,3,16) 101.459 estimate D2E/DX2 ! ! A28 A(15,3,16) 42.3625 estimate D2E/DX2 ! ! A29 A(3,4,5) 103.3822 estimate D2E/DX2 ! ! A30 A(5,4,13) 115.8659 estimate D2E/DX2 ! ! A31 A(5,4,14) 115.0994 estimate D2E/DX2 ! ! A32 A(5,4,15) 118.8594 estimate D2E/DX2 ! ! A33 A(5,4,16) 119.637 estimate D2E/DX2 ! ! A34 A(13,4,14) 42.3612 estimate D2E/DX2 ! ! A35 A(13,4,15) 101.4428 estimate D2E/DX2 ! ! A36 A(13,4,16) 76.8752 estimate D2E/DX2 ! ! A37 A(14,4,15) 65.0219 estimate D2E/DX2 ! ! A38 A(14,4,16) 111.0851 estimate D2E/DX2 ! ! A39 A(15,4,16) 114.6887 estimate D2E/DX2 ! ! A40 A(2,5,4) 76.6176 estimate D2E/DX2 ! ! A41 A(2,5,6) 76.6176 estimate D2E/DX2 ! ! A42 A(2,5,9) 99.4856 estimate D2E/DX2 ! ! A43 A(4,5,6) 121.69 estimate D2E/DX2 ! ! A44 A(4,5,9) 117.4494 estimate D2E/DX2 ! ! A45 A(6,5,9) 117.4494 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.3822 estimate D2E/DX2 ! ! A47 A(5,6,7) 115.8659 estimate D2E/DX2 ! ! A48 A(5,6,10) 118.8594 estimate D2E/DX2 ! ! A49 A(5,6,11) 119.637 estimate D2E/DX2 ! ! A50 A(5,6,12) 115.0994 estimate D2E/DX2 ! ! A51 A(7,6,10) 101.4428 estimate D2E/DX2 ! ! A52 A(7,6,11) 76.8752 estimate D2E/DX2 ! ! A53 A(7,6,12) 42.3612 estimate D2E/DX2 ! ! A54 A(10,6,11) 114.6887 estimate D2E/DX2 ! ! A55 A(10,6,12) 65.0219 estimate D2E/DX2 ! ! A56 A(11,6,12) 111.0851 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7611 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0039 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -93.8418 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 176.0162 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 111.2589 estimate D2E/DX2 ! ! D6 D(7,1,2,8) 17.4133 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 39.66 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -25.0973 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -118.943 estimate D2E/DX2 ! ! D10 D(11,1,2,3) 86.8432 estimate D2E/DX2 ! ! D11 D(11,1,2,5) 22.086 estimate D2E/DX2 ! ! D12 D(11,1,2,8) -71.7597 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -34.4242 estimate D2E/DX2 ! ! D14 D(12,1,2,5) -99.1814 estimate D2E/DX2 ! ! D15 D(12,1,2,8) 166.9729 estimate D2E/DX2 ! ! D16 D(2,1,6,5) -0.0078 estimate D2E/DX2 ! ! D17 D(1,2,3,4) -64.7611 estimate D2E/DX2 ! ! D18 D(1,2,3,13) -176.0162 estimate D2E/DX2 ! ! D19 D(1,2,3,14) 34.4242 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -39.66 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -86.8432 estimate D2E/DX2 ! ! D22 D(5,2,3,4) -0.0039 estimate D2E/DX2 ! ! D23 D(5,2,3,13) -111.2589 estimate D2E/DX2 ! ! D24 D(5,2,3,14) 99.1814 estimate D2E/DX2 ! ! D25 D(5,2,3,15) 25.0973 estimate D2E/DX2 ! ! D26 D(5,2,3,16) -22.086 estimate D2E/DX2 ! ! D27 D(8,2,3,4) 93.8418 estimate D2E/DX2 ! ! D28 D(8,2,3,13) -17.4133 estimate D2E/DX2 ! ! D29 D(8,2,3,14) -166.9729 estimate D2E/DX2 ! ! D30 D(8,2,3,15) 118.943 estimate D2E/DX2 ! ! D31 D(8,2,3,16) 71.7597 estimate D2E/DX2 ! ! D32 D(1,2,5,4) 127.7035 estimate D2E/DX2 ! ! D33 D(1,2,5,6) -0.006 estimate D2E/DX2 ! ! D34 D(1,2,5,9) -116.1513 estimate D2E/DX2 ! ! D35 D(3,2,5,4) 0.006 estimate D2E/DX2 ! ! D36 D(3,2,5,6) -127.7035 estimate D2E/DX2 ! ! D37 D(3,2,5,9) 116.1513 estimate D2E/DX2 ! ! D38 D(8,2,5,4) -116.1452 estimate D2E/DX2 ! ! D39 D(8,2,5,6) 116.1452 estimate D2E/DX2 ! ! D40 D(8,2,5,9) 0.0 estimate D2E/DX2 ! ! D41 D(2,3,4,5) 0.0078 estimate D2E/DX2 ! ! D42 D(3,4,5,2) -0.0039 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 64.752 estimate D2E/DX2 ! ! D44 D(3,4,5,9) -93.8634 estimate D2E/DX2 ! ! D45 D(13,4,5,2) 22.0708 estimate D2E/DX2 ! ! D46 D(13,4,5,6) 86.8267 estimate D2E/DX2 ! ! D47 D(13,4,5,9) -71.7887 estimate D2E/DX2 ! ! D48 D(14,4,5,2) -25.1093 estimate D2E/DX2 ! ! D49 D(14,4,5,6) 39.6467 estimate D2E/DX2 ! ! D50 D(14,4,5,9) -118.9687 estimate D2E/DX2 ! ! D51 D(15,4,5,2) -99.1904 estimate D2E/DX2 ! ! D52 D(15,4,5,6) -34.4344 estimate D2E/DX2 ! ! D53 D(15,4,5,9) 166.9502 estimate D2E/DX2 ! ! D54 D(16,4,5,2) 111.2402 estimate D2E/DX2 ! ! D55 D(16,4,5,6) 175.9961 estimate D2E/DX2 ! ! D56 D(16,4,5,9) 17.3807 estimate D2E/DX2 ! ! D57 D(2,5,6,1) 0.0039 estimate D2E/DX2 ! ! D58 D(2,5,6,7) -22.0708 estimate D2E/DX2 ! ! D59 D(2,5,6,10) 99.1904 estimate D2E/DX2 ! ! D60 D(2,5,6,11) -111.2402 estimate D2E/DX2 ! ! D61 D(2,5,6,12) 25.1093 estimate D2E/DX2 ! ! D62 D(4,5,6,1) -64.752 estimate D2E/DX2 ! ! D63 D(4,5,6,7) -86.8267 estimate D2E/DX2 ! ! D64 D(4,5,6,10) 34.4344 estimate D2E/DX2 ! ! D65 D(4,5,6,11) -175.9961 estimate D2E/DX2 ! ! D66 D(4,5,6,12) -39.6467 estimate D2E/DX2 ! ! D67 D(9,5,6,1) 93.8634 estimate D2E/DX2 ! ! D68 D(9,5,6,7) 71.7887 estimate D2E/DX2 ! ! D69 D(9,5,6,10) -166.9502 estimate D2E/DX2 ! ! D70 D(9,5,6,11) -17.3807 estimate D2E/DX2 ! ! D71 D(9,5,6,12) 118.9687 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178355 1.070001 1.206344 2 6 0 0.413985 1.389767 0.000000 3 6 0 -0.178355 1.070001 -1.206344 4 6 0 -0.178355 -1.069999 -1.206413 5 6 0 0.413824 -1.389765 0.000000 6 6 0 -0.178355 -1.069999 1.206413 7 1 0 0.340146 1.276217 2.123931 8 1 0 1.475672 1.566904 0.000000 9 1 0 1.475466 -1.567212 0.000000 10 1 0 -1.249671 -1.096116 1.281185 11 1 0 0.340494 -1.276097 2.123832 12 1 0 -1.249699 1.096135 1.280755 13 1 0 0.340146 1.276217 -2.123931 14 1 0 -1.249699 1.096135 -1.280755 15 1 0 -1.249671 -1.096116 -1.281185 16 1 0 0.340494 -1.276097 -2.123832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381442 0.000000 3 C 2.412688 1.381442 0.000000 4 C 3.225058 2.802989 2.140000 0.000000 5 C 2.802925 2.779532 2.802925 1.381434 0.000000 6 C 2.140000 2.802989 3.225058 2.412826 1.381434 7 H 1.073934 2.128245 3.376700 4.106673 3.409395 8 H 2.106652 1.076363 2.106652 3.338337 3.141562 9 H 3.338455 3.141730 3.338455 2.106603 1.076369 10 H 2.417722 3.254044 3.468080 2.708606 2.120113 11 H 2.571996 3.409237 4.106513 3.376716 2.128135 12 H 1.074243 2.119999 2.708158 3.467841 3.253819 13 H 3.376700 2.128245 1.073934 2.572044 3.409395 14 H 2.708158 2.119999 1.074243 2.417735 3.253819 15 H 3.468080 3.254044 2.417722 1.074240 2.120113 16 H 4.106513 3.409237 2.571996 1.073936 2.128135 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338337 2.425902 0.000000 9 H 2.106603 3.726275 3.134116 0.000000 10 H 1.074240 2.977533 4.020025 3.047907 0.000000 11 H 1.073936 2.552314 3.725848 2.425608 1.808610 12 H 2.417735 1.808586 3.047885 4.019984 2.192251 13 H 4.106673 4.247862 2.425902 3.726275 4.444131 14 H 3.467841 3.761904 3.047885 4.019984 3.371869 15 H 2.708606 4.444131 4.020025 3.047907 2.562370 16 H 3.376716 4.955582 3.725848 2.425608 3.762334 11 12 13 14 15 11 H 0.000000 12 H 2.977747 0.000000 13 H 4.955582 3.761904 0.000000 14 H 4.443806 2.561510 1.808586 0.000000 15 H 3.762334 3.371869 2.977533 2.192251 0.000000 16 H 4.247664 4.443806 2.552314 2.977747 1.808610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178355 -1.070001 1.206344 2 6 0 -0.413985 -1.389767 0.000000 3 6 0 0.178355 -1.070001 -1.206344 4 6 0 0.178355 1.069999 -1.206413 5 6 0 -0.413824 1.389765 0.000000 6 6 0 0.178355 1.069999 1.206413 7 1 0 -0.340146 -1.276217 2.123931 8 1 0 -1.475672 -1.566904 0.000000 9 1 0 -1.475466 1.567212 0.000000 10 1 0 1.249671 1.096116 1.281185 11 1 0 -0.340494 1.276097 2.123832 12 1 0 1.249699 -1.096135 1.280755 13 1 0 -0.340146 -1.276217 -2.123931 14 1 0 1.249699 -1.096135 -1.280755 15 1 0 1.249671 1.096116 -1.281185 16 1 0 -0.340494 1.276097 -2.123832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349669 3.7587842 2.3802149 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8329542160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the checkpoint file: G:\computational labs\module 3\boat\rl_boatopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757589. SCF Done: E(RB3LYP) = -234.540469542 A.U. after 10 cycles Convg = 0.8188D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45115 -0.43956 Alpha occ. eigenvalues -- -0.39943 -0.38163 -0.37376 -0.35303 -0.34428 Alpha occ. eigenvalues -- -0.33461 -0.23463 -0.20693 Alpha virt. eigenvalues -- 0.00096 0.02220 0.09751 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17899 0.18952 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23939 0.24200 0.26939 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41463 0.48178 0.50550 0.54229 Alpha virt. eigenvalues -- 0.55707 0.55980 0.57931 0.61235 0.62067 Alpha virt. eigenvalues -- 0.64044 0.64995 0.67849 0.72207 0.74156 Alpha virt. eigenvalues -- 0.78734 0.80566 0.84661 0.86292 0.88312 Alpha virt. eigenvalues -- 0.88544 0.89228 0.90478 0.91758 0.93642 Alpha virt. eigenvalues -- 0.95243 0.96985 0.99363 1.02549 1.13155 Alpha virt. eigenvalues -- 1.15348 1.22145 1.24559 1.29280 1.42461 Alpha virt. eigenvalues -- 1.52179 1.55520 1.56348 1.63379 1.66396 Alpha virt. eigenvalues -- 1.73483 1.77617 1.82353 1.86828 1.91871 Alpha virt. eigenvalues -- 1.97185 2.03275 2.05895 2.07540 2.10063 Alpha virt. eigenvalues -- 2.10203 2.17882 2.19781 2.27053 2.27206 Alpha virt. eigenvalues -- 2.32442 2.33688 2.38865 2.52125 2.53127 Alpha virt. eigenvalues -- 2.59518 2.61009 2.77419 2.82976 2.87290 Alpha virt. eigenvalues -- 2.92564 4.14229 4.27744 4.31846 4.40360 Alpha virt. eigenvalues -- 4.43180 4.54727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096528 0.575900 -0.041918 -0.025132 -0.029073 0.108832 2 C 0.575900 4.717963 0.575900 -0.029071 -0.050076 -0.029071 3 C -0.041918 0.575900 5.096528 0.108832 -0.029073 -0.025132 4 C -0.025132 -0.029071 0.108832 5.096514 0.575911 -0.041933 5 C -0.029073 -0.050076 -0.029073 0.575911 4.717955 0.575911 6 C 0.108832 -0.029071 -0.025132 -0.041933 0.575911 5.096514 7 H 0.366583 -0.025942 0.005720 0.000257 0.000407 -0.008863 8 H -0.056221 0.380615 -0.056221 0.000436 -0.001403 0.000436 9 H 0.000435 -0.001401 0.000435 -0.056219 0.380612 -0.056219 10 H -0.014691 -0.001677 0.001409 -0.009736 -0.035279 0.372693 11 H -0.008861 0.000407 0.000257 0.005721 -0.025942 0.366580 12 H 0.372688 -0.035284 -0.009746 0.001410 -0.001679 -0.014689 13 H 0.005720 -0.025942 0.366583 -0.008863 0.000407 0.000257 14 H -0.009746 -0.035284 0.372688 -0.014689 -0.001679 0.001410 15 H 0.001409 -0.001677 -0.014691 0.372693 -0.035279 -0.009736 16 H 0.000257 0.000407 -0.008861 0.366580 -0.025942 0.005721 7 8 9 10 11 12 1 C 0.366583 -0.056221 0.000435 -0.014691 -0.008861 0.372688 2 C -0.025942 0.380615 -0.001401 -0.001677 0.000407 -0.035284 3 C 0.005720 -0.056221 0.000435 0.001409 0.000257 -0.009746 4 C 0.000257 0.000436 -0.056219 -0.009736 0.005721 0.001410 5 C 0.000407 -0.001403 0.380612 -0.035279 -0.025942 -0.001679 6 C -0.008863 0.000436 -0.056219 0.372693 0.366580 -0.014689 7 H 0.567298 -0.007523 0.000077 0.001114 -0.002166 -0.042044 8 H -0.007523 0.619684 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619696 0.006186 -0.007529 -0.000072 10 H 0.001114 -0.000072 0.006186 0.574879 -0.042043 -0.005137 11 H -0.002166 0.000077 -0.007529 -0.042043 0.567306 0.001115 12 H -0.042044 0.006187 -0.000072 -0.005137 0.001115 0.574900 13 H -0.000240 -0.007523 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000226 -0.000011 0.005332 15 H -0.000011 -0.000072 0.006186 0.005324 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007529 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009746 0.001409 0.000257 2 C -0.025942 -0.035284 -0.001677 0.000407 3 C 0.366583 0.372688 -0.014691 -0.008861 4 C -0.008863 -0.014689 0.372693 0.366580 5 C 0.000407 -0.001679 -0.035279 -0.025942 6 C 0.000257 0.001410 -0.009736 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007523 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007529 10 H -0.000011 -0.000226 0.005324 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005332 -0.000226 -0.000011 13 H 0.567298 -0.042044 0.001114 -0.002166 14 H -0.042044 0.574900 -0.005137 0.001115 15 H 0.001114 -0.005137 0.574879 -0.042043 16 H -0.002166 0.001115 -0.042043 0.567306 Mulliken atomic charges: 1 1 C -0.342710 2 C -0.015768 3 C -0.342710 4 C -0.342711 5 C -0.015777 6 C -0.342711 7 H 0.145388 8 H 0.115792 9 H 0.115793 10 H 0.147320 11 H 0.145384 12 H 0.147309 13 H 0.145388 14 H 0.147309 15 H 0.147320 16 H 0.145384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050013 2 C 0.100024 3 C -0.050013 4 C -0.050007 5 C 0.100015 6 C -0.050007 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.5430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0567 Y= 0.0000 Z= 0.0000 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4735 YY= -42.6471 ZZ= -35.5363 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4122 YY= -4.7615 ZZ= 2.3493 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1657 YYY= 0.0005 ZZZ= 0.0000 XYY= -2.1647 XXY= 0.0008 XXZ= 0.0000 XZZ= -1.5956 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7861 YYYY= -413.3537 ZZZZ= -311.9764 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.5313 XXZZ= -68.7226 YYZZ= -115.8635 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288329542160D+02 E-N=-1.000085775612D+03 KE= 2.325254528002D+02 Symmetry A' KE= 1.512101489983D+02 Symmetry A" KE= 8.131530380187D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149662 -0.002435541 0.002096618 2 6 -0.002244125 0.009515428 0.000000000 3 6 0.001149662 -0.002435541 -0.002096618 4 6 0.001161065 0.002445787 -0.002103383 5 6 -0.002242605 -0.009539637 0.000000000 6 6 0.001161065 0.002445787 0.002103383 7 1 0.003801195 0.002866181 0.008251624 8 1 0.010231886 0.001045303 0.000000000 9 1 0.010230298 -0.001030954 0.000000000 10 1 -0.008945714 -0.000744847 0.001040276 11 1 0.003791676 -0.002873437 0.008254853 12 1 -0.008945610 0.000746786 0.001044279 13 1 0.003801195 0.002866181 -0.008251624 14 1 -0.008945610 0.000746786 -0.001044279 15 1 -0.008945714 -0.000744847 -0.001040276 16 1 0.003791676 -0.002873437 -0.008254853 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231886 RMS 0.004872660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012519242 RMS 0.002974299 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02342 0.02798 0.03229 0.03350 0.03680 Eigenvalues --- 0.03736 0.04011 0.04209 0.04301 0.05081 Eigenvalues --- 0.05176 0.05283 0.05602 0.05792 0.06357 Eigenvalues --- 0.06459 0.07420 0.11035 0.11720 0.12498 Eigenvalues --- 0.13359 0.13377 0.14893 0.15012 0.15370 Eigenvalues --- 0.15492 0.15501 0.16388 0.28637 0.28709 Eigenvalues --- 0.28946 0.29370 0.29546 0.30352 0.31859 Eigenvalues --- 0.32317 0.36437 0.36437 0.38633 0.42831 Eigenvalues --- 0.47489 0.47634 RFO step: Lambda=-4.17137077D-03 EMin= 2.34184875D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01348007 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.01251 0.00000 0.02578 0.02578 2.63632 R2 4.04401 -0.00130 0.00000 0.03111 0.03109 4.07510 R3 2.02944 0.00682 0.00000 0.02377 0.02378 2.05322 R4 4.56883 0.00202 0.00000 0.03603 0.03602 4.60485 R5 4.86037 0.00272 0.00000 0.04537 0.04538 4.90575 R6 2.03003 0.00670 0.00000 0.02242 0.02244 2.05246 R7 2.61055 0.01251 0.00000 0.02578 0.02578 2.63632 R8 5.25255 0.00319 0.00000 0.05730 0.05730 5.30986 R9 2.03403 0.01026 0.00000 0.02785 0.02785 2.06188 R10 4.04401 -0.00130 0.00000 0.03111 0.03109 4.07510 R11 2.02944 0.00682 0.00000 0.02377 0.02378 2.05322 R12 2.03003 0.00670 0.00000 0.02242 0.02244 2.05246 R13 4.56883 0.00202 0.00000 0.03603 0.03602 4.60485 R14 4.86037 0.00272 0.00000 0.04537 0.04538 4.90575 R15 2.61053 0.01252 0.00000 0.02579 0.02579 2.63632 R16 4.86046 0.00272 0.00000 0.04526 0.04527 4.90573 R17 4.56886 0.00202 0.00000 0.03610 0.03609 4.60494 R18 2.03002 0.00670 0.00000 0.02243 0.02244 2.05246 R19 2.02944 0.00682 0.00000 0.02376 0.02377 2.05321 R20 2.61053 0.01252 0.00000 0.02579 0.02579 2.63632 R21 2.03404 0.01026 0.00000 0.02784 0.02784 2.06188 R22 4.86046 0.00272 0.00000 0.04526 0.04527 4.90573 R23 2.03002 0.00670 0.00000 0.02243 0.02244 2.05246 R24 2.02944 0.00682 0.00000 0.02376 0.02377 2.05321 R25 4.56886 0.00202 0.00000 0.03610 0.03609 4.60494 A1 1.80442 -0.00026 0.00000 0.00280 0.00278 1.80720 A2 2.08823 0.00085 0.00000 0.00235 0.00234 2.09058 A3 2.00911 0.00049 0.00000 0.00296 0.00293 2.01204 A4 2.02211 0.00064 0.00000 0.00469 0.00467 2.02678 A5 2.07428 0.00050 0.00000 -0.00041 -0.00041 2.07387 A6 1.93855 -0.00012 0.00000 0.00048 0.00046 1.93902 A7 1.34177 -0.00128 0.00000 0.00102 0.00102 1.34279 A8 2.00165 -0.00129 0.00000 -0.00404 -0.00404 1.99761 A9 0.73936 0.00187 0.00000 0.00101 0.00099 0.74036 A10 1.13486 -0.00138 0.00000 -0.00281 -0.00280 1.13206 A11 1.77079 0.00003 0.00000 -0.00242 -0.00242 1.76838 A12 2.12366 0.00103 0.00000 0.00539 0.00535 2.12901 A13 1.33718 0.00026 0.00000 -0.00280 -0.00278 1.33440 A14 2.04995 -0.00052 0.00000 -0.00434 -0.00434 2.04561 A15 1.33718 0.00026 0.00000 -0.00280 -0.00278 1.33440 A16 2.04995 -0.00052 0.00000 -0.00434 -0.00434 2.04561 A17 1.73618 -0.00030 0.00000 -0.00135 -0.00138 1.73480 A18 1.80442 -0.00026 0.00000 0.00280 0.00278 1.80720 A19 2.08823 0.00085 0.00000 0.00235 0.00234 2.09058 A20 2.07428 0.00050 0.00000 -0.00041 -0.00041 2.07387 A21 2.00911 0.00049 0.00000 0.00296 0.00293 2.01204 A22 2.02211 0.00064 0.00000 0.00469 0.00467 2.02678 A23 2.00165 -0.00129 0.00000 -0.00404 -0.00404 1.99761 A24 1.93855 -0.00012 0.00000 0.00048 0.00046 1.93902 A25 1.34177 -0.00128 0.00000 0.00102 0.00102 1.34279 A26 1.13486 -0.00138 0.00000 -0.00281 -0.00280 1.13206 A27 1.77079 0.00003 0.00000 -0.00242 -0.00242 1.76838 A28 0.73936 0.00187 0.00000 0.00101 0.00099 0.74036 A29 1.80436 -0.00026 0.00000 0.00281 0.00279 1.80715 A30 2.02224 0.00064 0.00000 0.00467 0.00464 2.02689 A31 2.00886 0.00049 0.00000 0.00300 0.00297 2.01184 A32 2.07449 0.00049 0.00000 -0.00047 -0.00047 2.07401 A33 2.08806 0.00086 0.00000 0.00242 0.00241 2.09047 A34 0.73934 0.00188 0.00000 0.00102 0.00100 0.74035 A35 1.77051 0.00003 0.00000 -0.00238 -0.00238 1.76814 A36 1.34173 -0.00127 0.00000 0.00107 0.00107 1.34279 A37 1.13485 -0.00138 0.00000 -0.00284 -0.00283 1.13202 A38 1.93880 -0.00013 0.00000 0.00046 0.00044 1.93924 A39 2.00170 -0.00129 0.00000 -0.00407 -0.00407 1.99763 A40 1.33723 0.00025 0.00000 -0.00281 -0.00279 1.33444 A41 1.33723 0.00025 0.00000 -0.00281 -0.00279 1.33444 A42 1.73635 -0.00030 0.00000 -0.00138 -0.00141 1.73494 A43 2.12389 0.00102 0.00000 0.00537 0.00533 2.12922 A44 2.04988 -0.00051 0.00000 -0.00434 -0.00434 2.04554 A45 2.04988 -0.00051 0.00000 -0.00434 -0.00434 2.04554 A46 1.80436 -0.00026 0.00000 0.00281 0.00279 1.80715 A47 2.02224 0.00064 0.00000 0.00467 0.00464 2.02689 A48 2.07449 0.00049 0.00000 -0.00047 -0.00047 2.07401 A49 2.08806 0.00086 0.00000 0.00242 0.00241 2.09047 A50 2.00886 0.00049 0.00000 0.00300 0.00297 2.01184 A51 1.77051 0.00003 0.00000 -0.00238 -0.00238 1.76814 A52 1.34173 -0.00127 0.00000 0.00107 0.00107 1.34279 A53 0.73934 0.00188 0.00000 0.00102 0.00100 0.74035 A54 2.00170 -0.00129 0.00000 -0.00407 -0.00407 1.99763 A55 1.13485 -0.00138 0.00000 -0.00284 -0.00283 1.13202 A56 1.93880 -0.00013 0.00000 0.00046 0.00044 1.93924 D1 1.13030 -0.00003 0.00000 -0.00885 -0.00886 1.12144 D2 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D3 -1.63785 0.00010 0.00000 0.00208 0.00207 -1.63577 D4 3.07206 0.00017 0.00000 -0.00338 -0.00339 3.06867 D5 1.94183 0.00021 0.00000 0.00547 0.00546 1.94730 D6 0.30392 0.00031 0.00000 0.00754 0.00754 0.31146 D7 0.69220 -0.00135 0.00000 -0.01110 -0.01111 0.68109 D8 -0.43803 -0.00132 0.00000 -0.00226 -0.00225 -0.44028 D9 -2.07595 -0.00121 0.00000 -0.00018 -0.00017 -2.07612 D10 1.51570 0.00100 0.00000 -0.00840 -0.00843 1.50727 D11 0.38547 0.00103 0.00000 0.00044 0.00043 0.38590 D12 -1.25244 0.00113 0.00000 0.00252 0.00251 -1.24994 D13 -0.60082 -0.00009 0.00000 -0.00892 -0.00893 -0.60974 D14 -1.73104 -0.00006 0.00000 -0.00007 -0.00007 -1.73111 D15 2.91423 0.00005 0.00000 0.00200 0.00201 2.91623 D16 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D17 -1.13030 0.00003 0.00000 0.00885 0.00886 -1.12144 D18 -3.07206 -0.00017 0.00000 0.00338 0.00339 -3.06867 D19 0.60082 0.00009 0.00000 0.00892 0.00893 0.60974 D20 -0.69220 0.00135 0.00000 0.01110 0.01111 -0.68109 D21 -1.51570 -0.00100 0.00000 0.00840 0.00843 -1.50727 D22 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D23 -1.94183 -0.00021 0.00000 -0.00547 -0.00546 -1.94730 D24 1.73104 0.00006 0.00000 0.00007 0.00007 1.73111 D25 0.43803 0.00132 0.00000 0.00226 0.00225 0.44028 D26 -0.38547 -0.00103 0.00000 -0.00044 -0.00043 -0.38590 D27 1.63785 -0.00010 0.00000 -0.00208 -0.00207 1.63577 D28 -0.30392 -0.00031 0.00000 -0.00754 -0.00754 -0.31146 D29 -2.91423 -0.00005 0.00000 -0.00200 -0.00201 -2.91623 D30 2.07595 0.00121 0.00000 0.00018 0.00017 2.07612 D31 1.25244 -0.00113 0.00000 -0.00252 -0.00251 1.24994 D32 2.22885 0.00092 0.00000 0.00883 0.00881 2.23766 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D34 -2.02722 0.00046 0.00000 0.00442 0.00441 -2.02281 D35 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D36 -2.22885 -0.00092 0.00000 -0.00883 -0.00881 -2.23766 D37 2.02722 -0.00046 0.00000 -0.00442 -0.00441 2.02281 D38 -2.02712 0.00046 0.00000 0.00441 0.00440 -2.02271 D39 2.02712 -0.00046 0.00000 -0.00441 -0.00440 2.02271 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D42 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D43 1.13014 -0.00003 0.00000 -0.00886 -0.00887 1.12127 D44 -1.63822 0.00010 0.00000 0.00212 0.00212 -1.63610 D45 0.38521 0.00103 0.00000 0.00049 0.00048 0.38568 D46 1.51541 0.00100 0.00000 -0.00837 -0.00840 1.50701 D47 -1.25295 0.00114 0.00000 0.00261 0.00260 -1.25035 D48 -0.43824 -0.00132 0.00000 -0.00223 -0.00222 -0.44046 D49 0.69197 -0.00135 0.00000 -0.01109 -0.01109 0.68087 D50 -2.07640 -0.00121 0.00000 -0.00011 -0.00010 -2.07650 D51 -1.73120 -0.00005 0.00000 -0.00001 -0.00001 -1.73120 D52 -0.60099 -0.00009 0.00000 -0.00887 -0.00888 -0.60987 D53 2.91383 0.00005 0.00000 0.00211 0.00211 2.91594 D54 1.94151 0.00021 0.00000 0.00559 0.00559 1.94710 D55 3.07171 0.00018 0.00000 -0.00327 -0.00328 3.06843 D56 0.30335 0.00032 0.00000 0.00771 0.00771 0.31106 D57 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D58 -0.38521 -0.00103 0.00000 -0.00049 -0.00048 -0.38568 D59 1.73120 0.00005 0.00000 0.00001 0.00001 1.73120 D60 -1.94151 -0.00021 0.00000 -0.00559 -0.00559 -1.94710 D61 0.43824 0.00132 0.00000 0.00223 0.00222 0.44046 D62 -1.13014 0.00003 0.00000 0.00886 0.00887 -1.12127 D63 -1.51541 -0.00100 0.00000 0.00837 0.00840 -1.50701 D64 0.60099 0.00009 0.00000 0.00887 0.00888 0.60987 D65 -3.07171 -0.00018 0.00000 0.00327 0.00328 -3.06843 D66 -0.69197 0.00135 0.00000 0.01109 0.01109 -0.68087 D67 1.63822 -0.00010 0.00000 -0.00212 -0.00212 1.63610 D68 1.25295 -0.00114 0.00000 -0.00261 -0.00260 1.25035 D69 -2.91383 -0.00005 0.00000 -0.00211 -0.00211 -2.91594 D70 -0.30335 -0.00032 0.00000 -0.00771 -0.00771 -0.31106 D71 2.07640 0.00121 0.00000 0.00011 0.00010 2.07650 Item Value Threshold Converged? Maximum Force 0.012519 0.000450 NO RMS Force 0.002974 0.000300 NO Maximum Displacement 0.045780 0.001800 NO RMS Displacement 0.013481 0.001200 NO Predicted change in Energy=-2.147321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178775 1.078228 1.220069 2 6 0 0.413637 1.404930 0.000000 3 6 0 -0.178775 1.078228 -1.220069 4 6 0 -0.178752 -1.078223 -1.220137 5 6 0 0.413513 -1.404926 0.000000 6 6 0 -0.178752 -1.078223 1.220137 7 1 0 0.345500 1.288892 2.148117 8 1 0 1.490105 1.583024 0.000000 9 1 0 1.489941 -1.583271 0.000000 10 1 0 -1.261632 -1.103270 1.300081 11 1 0 0.345769 -1.288828 2.148058 12 1 0 -1.261676 1.103311 1.299734 13 1 0 0.345500 1.288892 -2.148117 14 1 0 -1.261676 1.103311 -1.299734 15 1 0 -1.261632 -1.103270 -1.300081 16 1 0 0.345769 -1.288828 -2.148058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395082 0.000000 3 C 2.440138 1.395082 0.000000 4 C 3.256515 2.829436 2.156450 0.000000 5 C 2.829386 2.809856 2.829386 1.395080 0.000000 6 C 2.156450 2.829436 3.256515 2.440275 1.395080 7 H 1.086515 2.152327 3.415248 4.150085 3.446112 8 H 2.128039 1.091101 2.128039 3.369875 3.175988 9 H 3.369979 3.176126 3.369979 2.127991 1.091102 10 H 2.436784 3.284479 3.504664 2.743129 2.141802 11 H 2.596009 3.446025 4.149985 3.415292 2.152259 12 H 1.086117 2.141718 2.742756 3.504506 3.284329 13 H 3.415248 2.152327 1.086515 2.596000 3.446112 14 H 2.742756 2.141718 1.086117 2.436831 3.284329 15 H 3.504664 3.284479 2.436784 1.086116 2.141802 16 H 4.149985 3.446025 2.596009 1.086514 2.152259 6 7 8 9 10 6 C 0.000000 7 H 2.596000 0.000000 8 H 3.369875 2.451742 0.000000 9 H 2.127991 3.764767 3.166295 0.000000 10 H 1.086116 3.004077 4.059365 3.080870 0.000000 11 H 1.086514 2.577720 3.764464 2.451526 1.826810 12 H 2.436831 1.826803 3.080865 4.059362 2.206581 13 H 4.150085 4.296233 2.451742 3.764767 4.493927 14 H 3.504506 3.808560 3.080865 4.059362 3.409991 15 H 2.743129 4.493927 4.059365 3.080870 2.600162 16 H 3.415292 5.010165 3.764464 2.451526 3.808915 11 12 13 14 15 11 H 0.000000 12 H 3.004307 0.000000 13 H 5.010165 3.808560 0.000000 14 H 4.493715 2.599468 1.826803 0.000000 15 H 3.808915 3.409991 3.004077 2.206581 0.000000 16 H 4.296116 4.493715 2.577720 3.004307 1.826810 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178514 -1.078229 1.220069 2 6 0 -0.413901 -1.404924 0.000000 3 6 0 0.178514 -1.078229 -1.220069 4 6 0 0.178514 1.078222 -1.220137 5 6 0 -0.413747 1.404932 0.000000 6 6 0 0.178514 1.078222 1.220137 7 1 0 -0.345763 -1.288887 2.148117 8 1 0 -1.490371 -1.583007 0.000000 9 1 0 -1.490173 1.583288 0.000000 10 1 0 1.261395 1.103258 1.300081 11 1 0 -0.346004 1.288832 2.148058 12 1 0 1.261415 -1.103323 1.299734 13 1 0 -0.345763 -1.288887 -2.148117 14 1 0 1.261415 -1.103323 -1.299734 15 1 0 1.261395 1.103258 -1.300081 16 1 0 -0.346004 1.288832 -2.148058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4379734 3.6932633 2.3321647 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5301387450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542686559 A.U. after 10 cycles Convg = 0.7645D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001413036 0.000438872 -0.001603991 2 6 -0.001710295 0.004310385 0.000000000 3 6 0.001413036 0.000438872 0.001603991 4 6 0.001412946 -0.000429818 0.001607749 5 6 -0.001704900 -0.004330170 0.000000000 6 6 0.001412946 -0.000429818 -0.001607749 7 1 -0.000039284 0.001209353 0.000111617 8 1 0.000017997 -0.000486807 0.000000000 9 1 0.000020566 0.000497794 0.000000000 10 1 -0.000526627 -0.000537915 0.000135088 11 1 -0.000044740 -0.001214036 0.000114875 12 1 -0.000527015 0.000537943 0.000139916 13 1 -0.000039284 0.001209353 -0.000111617 14 1 -0.000527015 0.000537943 -0.000139916 15 1 -0.000526627 -0.000537915 -0.000135088 16 1 -0.000044740 -0.001214036 -0.000114875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330170 RMS 0.001216020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001461202 RMS 0.000347449 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-03 DEPred=-2.15D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1711D-01 Trust test= 1.03D+00 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02347 0.02742 0.02794 0.03355 0.03656 Eigenvalues --- 0.03743 0.03961 0.04192 0.04263 0.05060 Eigenvalues --- 0.05153 0.05255 0.05542 0.05769 0.06353 Eigenvalues --- 0.06448 0.07398 0.11003 0.11712 0.12440 Eigenvalues --- 0.13307 0.13326 0.14868 0.14992 0.15371 Eigenvalues --- 0.15488 0.15496 0.16411 0.28695 0.28796 Eigenvalues --- 0.29025 0.29425 0.29903 0.30447 0.31892 Eigenvalues --- 0.32347 0.36437 0.36725 0.38751 0.42979 Eigenvalues --- 0.47488 0.52863 RFO step: Lambda=-3.44351388D-04 EMin= 2.34680822D-02 Quartic linear search produced a step of 0.08330. Iteration 1 RMS(Cart)= 0.00581912 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 ClnCor: largest displacement from symmetrization is 7.24D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 -0.00127 0.00215 -0.00304 -0.00090 2.63543 R2 4.07510 0.00077 0.00259 0.02495 0.02753 4.10263 R3 2.05322 -0.00007 0.00198 0.00040 0.00237 2.05559 R4 4.60485 0.00058 0.00300 0.02111 0.02411 4.62896 R5 4.90575 0.00084 0.00378 0.02691 0.03070 4.93645 R6 2.05246 0.00019 0.00187 0.00088 0.00274 2.05521 R7 2.63632 -0.00127 0.00215 -0.00304 -0.00090 2.63543 R8 5.30986 0.00146 0.00477 0.04446 0.04922 5.35908 R9 2.06188 -0.00006 0.00232 -0.00057 0.00175 2.06364 R10 4.07510 0.00077 0.00259 0.02495 0.02753 4.10263 R11 2.05322 -0.00007 0.00198 0.00040 0.00237 2.05559 R12 2.05246 0.00019 0.00187 0.00088 0.00274 2.05521 R13 4.60485 0.00058 0.00300 0.02111 0.02411 4.62896 R14 4.90575 0.00084 0.00378 0.02691 0.03070 4.93645 R15 2.63632 -0.00127 0.00215 -0.00304 -0.00089 2.63543 R16 4.90573 0.00084 0.00377 0.02685 0.03063 4.93636 R17 4.60494 0.00058 0.00301 0.02114 0.02415 4.62909 R18 2.05246 0.00019 0.00187 0.00088 0.00274 2.05521 R19 2.05321 -0.00007 0.00198 0.00041 0.00237 2.05559 R20 2.63632 -0.00127 0.00215 -0.00304 -0.00089 2.63543 R21 2.06188 -0.00006 0.00232 -0.00056 0.00176 2.06364 R22 4.90573 0.00084 0.00377 0.02685 0.03063 4.93636 R23 2.05246 0.00019 0.00187 0.00088 0.00274 2.05521 R24 2.05321 -0.00007 0.00198 0.00041 0.00237 2.05559 R25 4.60494 0.00058 0.00301 0.02114 0.02415 4.62909 A1 1.80720 0.00025 0.00023 0.00408 0.00431 1.81151 A2 2.09058 -0.00019 0.00020 -0.00193 -0.00174 2.08884 A3 2.01204 0.00024 0.00024 0.00263 0.00288 2.01492 A4 2.02678 0.00017 0.00039 0.00282 0.00322 2.03000 A5 2.07387 0.00004 -0.00003 -0.00105 -0.00108 2.07279 A6 1.93902 0.00010 0.00004 0.00154 0.00157 1.94059 A7 1.34279 0.00021 0.00008 0.00490 0.00498 1.34776 A8 1.99761 0.00002 -0.00034 0.00008 -0.00027 1.99734 A9 0.74036 -0.00009 0.00008 -0.00376 -0.00367 0.73669 A10 1.13206 -0.00009 -0.00023 0.00117 0.00093 1.13299 A11 1.76838 -0.00014 -0.00020 -0.00179 -0.00199 1.76639 A12 2.12901 -0.00041 0.00045 -0.00189 -0.00148 2.12754 A13 1.33440 -0.00025 -0.00023 -0.00408 -0.00431 1.33009 A14 2.04561 0.00013 -0.00036 -0.00080 -0.00117 2.04443 A15 1.33440 -0.00025 -0.00023 -0.00408 -0.00431 1.33009 A16 2.04561 0.00013 -0.00036 -0.00080 -0.00117 2.04443 A17 1.73480 0.00007 -0.00011 -0.00081 -0.00093 1.73387 A18 1.80720 0.00025 0.00023 0.00408 0.00431 1.81151 A19 2.09058 -0.00019 0.00020 -0.00193 -0.00174 2.08884 A20 2.07387 0.00004 -0.00003 -0.00105 -0.00108 2.07279 A21 2.01204 0.00024 0.00024 0.00263 0.00288 2.01492 A22 2.02678 0.00017 0.00039 0.00282 0.00322 2.03000 A23 1.99761 0.00002 -0.00034 0.00008 -0.00027 1.99734 A24 1.93902 0.00010 0.00004 0.00154 0.00157 1.94059 A25 1.34279 0.00021 0.00008 0.00490 0.00498 1.34776 A26 1.13206 -0.00009 -0.00023 0.00117 0.00093 1.13299 A27 1.76838 -0.00014 -0.00020 -0.00179 -0.00199 1.76639 A28 0.74036 -0.00009 0.00008 -0.00376 -0.00367 0.73669 A29 1.80715 0.00025 0.00023 0.00409 0.00432 1.81147 A30 2.02689 0.00016 0.00039 0.00280 0.00320 2.03008 A31 2.01184 0.00024 0.00025 0.00267 0.00293 2.01476 A32 2.07401 0.00004 -0.00004 -0.00108 -0.00112 2.07289 A33 2.09047 -0.00018 0.00020 -0.00190 -0.00171 2.08876 A34 0.74035 -0.00009 0.00008 -0.00375 -0.00366 0.73669 A35 1.76814 -0.00014 -0.00020 -0.00176 -0.00195 1.76618 A36 1.34279 0.00021 0.00009 0.00493 0.00501 1.34780 A37 1.13202 -0.00009 -0.00024 0.00116 0.00092 1.13294 A38 1.93924 0.00009 0.00004 0.00152 0.00155 1.94080 A39 1.99763 0.00002 -0.00034 0.00007 -0.00028 1.99734 A40 1.33444 -0.00025 -0.00023 -0.00409 -0.00432 1.33012 A41 1.33444 -0.00025 -0.00023 -0.00409 -0.00432 1.33012 A42 1.73494 0.00007 -0.00012 -0.00083 -0.00096 1.73398 A43 2.12922 -0.00041 0.00044 -0.00193 -0.00151 2.12771 A44 2.04554 0.00013 -0.00036 -0.00079 -0.00116 2.04437 A45 2.04554 0.00013 -0.00036 -0.00079 -0.00116 2.04437 A46 1.80715 0.00025 0.00023 0.00409 0.00432 1.81147 A47 2.02689 0.00016 0.00039 0.00280 0.00320 2.03008 A48 2.07401 0.00004 -0.00004 -0.00108 -0.00112 2.07289 A49 2.09047 -0.00018 0.00020 -0.00190 -0.00171 2.08876 A50 2.01184 0.00024 0.00025 0.00267 0.00293 2.01476 A51 1.76814 -0.00014 -0.00020 -0.00176 -0.00195 1.76618 A52 1.34279 0.00021 0.00009 0.00493 0.00501 1.34780 A53 0.74035 -0.00009 0.00008 -0.00375 -0.00366 0.73669 A54 1.99763 0.00002 -0.00034 0.00007 -0.00028 1.99734 A55 1.13202 -0.00009 -0.00024 0.00116 0.00092 1.13294 A56 1.93924 0.00009 0.00004 0.00152 0.00155 1.94080 D1 1.12144 -0.00030 -0.00074 -0.00758 -0.00831 1.11312 D2 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D3 -1.63577 0.00008 0.00017 0.00278 0.00296 -1.63282 D4 3.06867 -0.00007 -0.00028 -0.00272 -0.00300 3.06566 D5 1.94730 0.00022 0.00046 0.00484 0.00530 1.95260 D6 0.31146 0.00030 0.00063 0.00764 0.00826 0.31972 D7 0.68109 -0.00032 -0.00093 -0.00641 -0.00734 0.67375 D8 -0.44028 -0.00003 -0.00019 0.00115 0.00096 -0.43932 D9 -2.07612 0.00005 -0.00001 0.00395 0.00392 -2.07219 D10 1.50727 -0.00034 -0.00070 -0.00952 -0.01021 1.49706 D11 0.38590 -0.00005 0.00004 -0.00195 -0.00191 0.38399 D12 -1.24994 0.00003 0.00021 0.00085 0.00106 -1.24888 D13 -0.60974 -0.00033 -0.00074 -0.00861 -0.00935 -0.61909 D14 -1.73111 -0.00003 -0.00001 -0.00104 -0.00104 -1.73216 D15 2.91623 0.00004 0.00017 0.00175 0.00192 2.91816 D16 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D17 -1.12144 0.00030 0.00074 0.00758 0.00831 -1.11312 D18 -3.06867 0.00007 0.00028 0.00272 0.00300 -3.06566 D19 0.60974 0.00033 0.00074 0.00861 0.00935 0.61909 D20 -0.68109 0.00032 0.00093 0.00641 0.00734 -0.67375 D21 -1.50727 0.00034 0.00070 0.00952 0.01021 -1.49706 D22 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D23 -1.94730 -0.00022 -0.00046 -0.00484 -0.00530 -1.95260 D24 1.73111 0.00003 0.00001 0.00104 0.00104 1.73216 D25 0.44028 0.00003 0.00019 -0.00115 -0.00096 0.43932 D26 -0.38590 0.00005 -0.00004 0.00195 0.00191 -0.38399 D27 1.63577 -0.00008 -0.00017 -0.00278 -0.00296 1.63282 D28 -0.31146 -0.00030 -0.00063 -0.00764 -0.00826 -0.31972 D29 -2.91623 -0.00004 -0.00017 -0.00175 -0.00192 -2.91816 D30 2.07612 -0.00005 0.00001 -0.00395 -0.00392 2.07219 D31 1.24994 -0.00003 -0.00021 -0.00085 -0.00106 1.24888 D32 2.23766 -0.00022 0.00073 0.00187 0.00262 2.24028 D33 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D34 -2.02281 -0.00011 0.00037 0.00094 0.00132 -2.02150 D35 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D36 -2.23766 0.00022 -0.00073 -0.00187 -0.00262 -2.24028 D37 2.02281 0.00011 -0.00037 -0.00094 -0.00132 2.02150 D38 -2.02271 -0.00011 0.00037 0.00093 0.00130 -2.02141 D39 2.02271 0.00011 -0.00037 -0.00093 -0.00130 2.02141 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D42 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D43 1.12127 -0.00030 -0.00074 -0.00756 -0.00830 1.11297 D44 -1.63610 0.00008 0.00018 0.00284 0.00302 -1.63309 D45 0.38568 -0.00004 0.00004 -0.00190 -0.00185 0.38383 D46 1.50701 -0.00034 -0.00070 -0.00947 -0.01016 1.49685 D47 -1.25035 0.00003 0.00022 0.00093 0.00115 -1.24920 D48 -0.44046 -0.00003 -0.00019 0.00119 0.00099 -0.43947 D49 0.68087 -0.00032 -0.00092 -0.00638 -0.00731 0.67356 D50 -2.07650 0.00005 -0.00001 0.00402 0.00400 -2.07250 D51 -1.73120 -0.00003 0.00000 -0.00100 -0.00100 -1.73220 D52 -0.60987 -0.00033 -0.00074 -0.00857 -0.00931 -0.61918 D53 2.91594 0.00005 0.00018 0.00183 0.00201 2.91795 D54 1.94710 0.00023 0.00047 0.00493 0.00539 1.95249 D55 3.06843 -0.00007 -0.00027 -0.00264 -0.00291 3.06551 D56 0.31106 0.00030 0.00064 0.00776 0.00840 0.31946 D57 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D58 -0.38568 0.00004 -0.00004 0.00190 0.00185 -0.38383 D59 1.73120 0.00003 0.00000 0.00100 0.00100 1.73220 D60 -1.94710 -0.00023 -0.00047 -0.00493 -0.00539 -1.95249 D61 0.44046 0.00003 0.00019 -0.00119 -0.00099 0.43947 D62 -1.12127 0.00030 0.00074 0.00756 0.00830 -1.11297 D63 -1.50701 0.00034 0.00070 0.00947 0.01016 -1.49685 D64 0.60987 0.00033 0.00074 0.00857 0.00931 0.61918 D65 -3.06843 0.00007 0.00027 0.00264 0.00291 -3.06551 D66 -0.68087 0.00032 0.00092 0.00638 0.00731 -0.67356 D67 1.63610 -0.00008 -0.00018 -0.00284 -0.00302 1.63309 D68 1.25035 -0.00003 -0.00022 -0.00093 -0.00115 1.24920 D69 -2.91594 -0.00005 -0.00018 -0.00183 -0.00201 -2.91795 D70 -0.31106 -0.00030 -0.00064 -0.00776 -0.00840 -0.31946 D71 2.07650 -0.00005 0.00001 -0.00402 -0.00400 2.07250 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.024612 0.001800 NO RMS Displacement 0.005818 0.001200 NO Predicted change in Energy=-1.805044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178127 1.085514 1.219155 2 6 0 0.411855 1.417954 0.000000 3 6 0 -0.178127 1.085514 -1.219155 4 6 0 -0.178094 -1.085506 -1.219212 5 6 0 0.411765 -1.417949 0.000000 6 6 0 -0.178094 -1.085506 1.219212 7 1 0 0.346873 1.299055 2.147605 8 1 0 1.489402 1.595212 0.000000 9 1 0 1.489282 -1.595400 0.000000 10 1 0 -1.262402 -1.109500 1.299868 11 1 0 0.347080 -1.299038 2.147565 12 1 0 -1.262450 1.109555 1.299599 13 1 0 0.346873 1.299055 -2.147605 14 1 0 -1.262450 1.109555 -1.299599 15 1 0 -1.262402 -1.109500 -1.299868 16 1 0 0.347080 -1.299038 -2.147565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394608 0.000000 3 C 2.438309 1.394608 0.000000 4 C 3.264806 2.846371 2.171021 0.000000 5 C 2.846338 2.835903 2.846338 1.394607 0.000000 6 C 2.171021 2.846371 3.264806 2.438423 1.394607 7 H 1.087770 2.151875 3.414132 4.158988 3.463889 8 H 2.127624 1.092029 2.127624 3.384268 3.200068 9 H 3.384360 3.200180 3.384360 2.127584 1.092031 10 H 2.449542 3.298608 3.512722 2.742637 2.141876 11 H 2.612255 3.463853 4.158934 3.414175 2.151827 12 H 1.087569 2.141813 2.742345 3.512624 3.298519 13 H 3.414132 2.151875 1.087770 2.612209 3.463889 14 H 2.742345 2.141813 1.087569 2.449609 3.298519 15 H 3.512722 3.298608 2.449542 1.087568 2.141876 16 H 4.158934 3.463853 2.612255 1.087770 2.151827 6 7 8 9 10 6 C 0.000000 7 H 2.612209 0.000000 8 H 3.384268 2.450569 0.000000 9 H 2.127584 3.780896 3.190612 0.000000 10 H 1.087568 3.018205 4.071553 3.081805 0.000000 11 H 1.087770 2.598093 3.780690 2.450406 1.828919 12 H 2.449609 1.828919 3.081803 4.071581 2.219055 13 H 4.158988 4.295210 2.450569 3.780896 4.502885 14 H 3.512624 3.809074 3.081803 4.071581 3.417811 15 H 2.742637 4.502885 4.071553 3.081805 2.599736 16 H 3.414175 5.019818 3.780690 2.450406 3.809350 11 12 13 14 15 11 H 0.000000 12 H 3.018435 0.000000 13 H 5.019818 3.809074 0.000000 14 H 4.502760 2.599198 1.828919 0.000000 15 H 3.809350 3.417811 3.018205 2.219055 0.000000 16 H 4.295130 4.502760 2.598093 3.018435 1.828919 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177762 -1.085515 1.219155 2 6 0 -0.412225 -1.417946 0.000000 3 6 0 0.177762 -1.085515 -1.219155 4 6 0 0.177762 1.085505 -1.219212 5 6 0 -0.412093 1.417957 0.000000 6 6 0 0.177762 1.085505 1.219212 7 1 0 -0.347242 -1.299048 2.147605 8 1 0 -1.489775 -1.595187 0.000000 9 1 0 -1.489607 1.595424 0.000000 10 1 0 1.262070 1.109483 1.299868 11 1 0 -0.347409 1.299045 2.147565 12 1 0 1.262085 -1.109572 1.299599 13 1 0 -0.347242 -1.299048 -2.147605 14 1 0 1.262085 -1.109572 -1.299599 15 1 0 1.262070 1.109483 -1.299868 16 1 0 -0.347409 1.299045 -2.147565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440899 3.6442532 2.3133708 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0029602970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542938662 A.U. after 10 cycles Convg = 0.7814D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438174 0.000680702 -0.000034197 2 6 -0.000075417 0.001088471 0.000000000 3 6 0.000438174 0.000680702 0.000034197 4 6 0.000434196 -0.000674120 0.000039262 5 6 -0.000068307 -0.001103438 0.000000000 6 6 0.000434196 -0.000674120 -0.000039262 7 1 -0.000514180 0.000742834 -0.000465224 8 1 -0.000573507 -0.000197999 0.000000000 9 1 -0.000572057 0.000205269 0.000000000 10 1 0.000401807 -0.000092700 0.000138788 11 1 -0.000517234 -0.000744289 -0.000463218 12 1 0.000401881 0.000091422 0.000142804 13 1 -0.000514180 0.000742834 0.000465224 14 1 0.000401881 0.000091422 -0.000142804 15 1 0.000401807 -0.000092700 -0.000138788 16 1 -0.000517234 -0.000744289 0.000463218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103438 RMS 0.000471008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000598049 RMS 0.000201812 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-04 DEPred=-1.81D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3364D-01 Trust test= 1.40D+00 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01533 0.02346 0.02793 0.03357 0.03647 Eigenvalues --- 0.03753 0.04033 0.04185 0.04253 0.05068 Eigenvalues --- 0.05159 0.05241 0.05510 0.05751 0.06364 Eigenvalues --- 0.06461 0.07367 0.11133 0.11757 0.12417 Eigenvalues --- 0.13263 0.13273 0.14841 0.14964 0.15377 Eigenvalues --- 0.15495 0.15599 0.16425 0.28736 0.28878 Eigenvalues --- 0.29035 0.29471 0.30498 0.31914 0.32107 Eigenvalues --- 0.32375 0.36437 0.38163 0.38883 0.43075 Eigenvalues --- 0.47441 0.52733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.30335726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64025 -0.64025 Iteration 1 RMS(Cart)= 0.00496125 RMS(Int)= 0.00001281 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 ClnCor: largest displacement from symmetrization is 1.26D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63543 -0.00041 -0.00057 0.00053 -0.00004 2.63539 R2 4.10263 0.00049 0.01763 0.00588 0.02350 4.12614 R3 2.05559 -0.00053 0.00152 -0.00185 -0.00035 2.05524 R4 4.62896 0.00013 0.01544 0.00264 0.01808 4.64705 R5 4.93645 0.00038 0.01966 0.00857 0.02824 4.96469 R6 2.05521 -0.00037 0.00176 -0.00195 -0.00021 2.05500 R7 2.63543 -0.00041 -0.00057 0.00053 -0.00004 2.63539 R8 5.35908 0.00055 0.03151 0.00355 0.03504 5.39412 R9 2.06364 -0.00060 0.00112 -0.00201 -0.00089 2.06275 R10 4.10263 0.00049 0.01763 0.00588 0.02350 4.12614 R11 2.05559 -0.00053 0.00152 -0.00185 -0.00035 2.05524 R12 2.05521 -0.00037 0.00176 -0.00195 -0.00021 2.05500 R13 4.62896 0.00013 0.01544 0.00264 0.01808 4.64705 R14 4.93645 0.00038 0.01966 0.00857 0.02824 4.96469 R15 2.63543 -0.00041 -0.00057 0.00053 -0.00004 2.63539 R16 4.93636 0.00038 0.01961 0.00857 0.02819 4.96455 R17 4.62909 0.00013 0.01546 0.00262 0.01809 4.64718 R18 2.05521 -0.00037 0.00176 -0.00195 -0.00021 2.05500 R19 2.05559 -0.00053 0.00152 -0.00184 -0.00034 2.05524 R20 2.63543 -0.00041 -0.00057 0.00053 -0.00004 2.63539 R21 2.06364 -0.00060 0.00112 -0.00201 -0.00089 2.06275 R22 4.93636 0.00038 0.01961 0.00857 0.02819 4.96455 R23 2.05521 -0.00037 0.00176 -0.00195 -0.00021 2.05500 R24 2.05559 -0.00053 0.00152 -0.00184 -0.00034 2.05524 R25 4.62909 0.00013 0.01546 0.00262 0.01809 4.64718 A1 1.81151 0.00005 0.00276 -0.00051 0.00225 1.81375 A2 2.08884 -0.00006 -0.00111 0.00074 -0.00039 2.08845 A3 2.01492 0.00004 0.00184 -0.00065 0.00120 2.01612 A4 2.03000 -0.00002 0.00206 -0.00048 0.00159 2.03159 A5 2.07279 0.00010 -0.00069 0.00057 -0.00013 2.07266 A6 1.94059 0.00006 0.00101 0.00127 0.00228 1.94287 A7 1.34776 0.00030 0.00319 0.00396 0.00713 1.35489 A8 1.99734 -0.00010 -0.00017 -0.00197 -0.00216 1.99518 A9 0.73669 -0.00024 -0.00235 -0.00222 -0.00455 0.73214 A10 1.13299 0.00003 0.00060 -0.00021 0.00038 1.13337 A11 1.76639 -0.00017 -0.00127 -0.00217 -0.00344 1.76294 A12 2.12754 -0.00003 -0.00095 0.00124 0.00027 2.12781 A13 1.33009 -0.00005 -0.00276 0.00051 -0.00225 1.32784 A14 2.04443 0.00000 -0.00075 -0.00036 -0.00112 2.04331 A15 1.33009 -0.00005 -0.00276 0.00051 -0.00225 1.32784 A16 2.04443 0.00000 -0.00075 -0.00036 -0.00112 2.04331 A17 1.73387 0.00003 -0.00060 0.00061 0.00001 1.73387 A18 1.81151 0.00005 0.00276 -0.00051 0.00225 1.81375 A19 2.08884 -0.00006 -0.00111 0.00074 -0.00039 2.08845 A20 2.07279 0.00010 -0.00069 0.00057 -0.00013 2.07266 A21 2.01492 0.00004 0.00184 -0.00065 0.00120 2.01612 A22 2.03000 -0.00002 0.00206 -0.00048 0.00159 2.03159 A23 1.99734 -0.00010 -0.00017 -0.00197 -0.00216 1.99518 A24 1.94059 0.00006 0.00101 0.00127 0.00228 1.94287 A25 1.34776 0.00030 0.00319 0.00396 0.00713 1.35489 A26 1.13299 0.00003 0.00060 -0.00021 0.00038 1.13337 A27 1.76639 -0.00017 -0.00127 -0.00217 -0.00344 1.76294 A28 0.73669 -0.00024 -0.00235 -0.00222 -0.00455 0.73214 A29 1.81147 0.00005 0.00277 -0.00050 0.00227 1.81374 A30 2.03008 -0.00002 0.00205 -0.00048 0.00158 2.03166 A31 2.01476 0.00005 0.00187 -0.00062 0.00125 2.01602 A32 2.07289 0.00009 -0.00072 0.00055 -0.00017 2.07273 A33 2.08876 -0.00006 -0.00109 0.00074 -0.00037 2.08840 A34 0.73669 -0.00024 -0.00234 -0.00222 -0.00454 0.73215 A35 1.76618 -0.00017 -0.00125 -0.00214 -0.00339 1.76279 A36 1.34780 0.00030 0.00321 0.00396 0.00715 1.35495 A37 1.13294 0.00003 0.00059 -0.00021 0.00037 1.13331 A38 1.94080 0.00005 0.00099 0.00124 0.00224 1.94303 A39 1.99734 -0.00010 -0.00018 -0.00197 -0.00217 1.99517 A40 1.33012 -0.00005 -0.00277 0.00050 -0.00227 1.32785 A41 1.33012 -0.00005 -0.00277 0.00050 -0.00227 1.32785 A42 1.73398 0.00003 -0.00061 0.00059 -0.00003 1.73396 A43 2.12771 -0.00003 -0.00097 0.00121 0.00021 2.12792 A44 2.04437 0.00000 -0.00074 -0.00035 -0.00111 2.04327 A45 2.04437 0.00000 -0.00074 -0.00035 -0.00111 2.04327 A46 1.81147 0.00005 0.00277 -0.00050 0.00227 1.81374 A47 2.03008 -0.00002 0.00205 -0.00048 0.00158 2.03166 A48 2.07289 0.00009 -0.00072 0.00055 -0.00017 2.07273 A49 2.08876 -0.00006 -0.00109 0.00074 -0.00037 2.08840 A50 2.01476 0.00005 0.00187 -0.00062 0.00125 2.01602 A51 1.76618 -0.00017 -0.00125 -0.00214 -0.00339 1.76279 A52 1.34780 0.00030 0.00321 0.00396 0.00715 1.35495 A53 0.73669 -0.00024 -0.00234 -0.00222 -0.00454 0.73215 A54 1.99734 -0.00010 -0.00018 -0.00197 -0.00217 1.99517 A55 1.13294 0.00003 0.00059 -0.00021 0.00037 1.13331 A56 1.94080 0.00005 0.00099 0.00124 0.00224 1.94303 D1 1.11312 -0.00009 -0.00532 0.00035 -0.00497 1.10815 D2 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D3 -1.63282 -0.00001 0.00189 -0.00103 0.00086 -1.63196 D4 3.06566 0.00009 -0.00192 0.00355 0.00163 3.06729 D5 1.95260 0.00018 0.00339 0.00319 0.00658 1.95918 D6 0.31972 0.00017 0.00529 0.00216 0.00745 0.32718 D7 0.67375 0.00002 -0.00470 0.00125 -0.00346 0.67029 D8 -0.43932 0.00011 0.00061 0.00089 0.00150 -0.43783 D9 -2.07219 0.00010 0.00251 -0.00013 0.00237 -2.06983 D10 1.49706 -0.00024 -0.00654 -0.00150 -0.00802 1.48904 D11 0.38399 -0.00016 -0.00122 -0.00186 -0.00307 0.38092 D12 -1.24888 -0.00017 0.00068 -0.00289 -0.00220 -1.25108 D13 -0.61909 -0.00006 -0.00598 0.00160 -0.00438 -0.62347 D14 -1.73216 0.00003 -0.00067 0.00124 0.00057 -1.73158 D15 2.91816 0.00002 0.00123 0.00021 0.00144 2.91960 D16 -0.00011 0.00000 0.00001 0.00002 0.00003 -0.00008 D17 -1.11312 0.00009 0.00532 -0.00035 0.00497 -1.10815 D18 -3.06566 -0.00009 0.00192 -0.00355 -0.00163 -3.06729 D19 0.61909 0.00006 0.00598 -0.00160 0.00438 0.62347 D20 -0.67375 -0.00002 0.00470 -0.00125 0.00346 -0.67029 D21 -1.49706 0.00024 0.00654 0.00150 0.00802 -1.48904 D22 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00004 D23 -1.95260 -0.00018 -0.00339 -0.00319 -0.00658 -1.95918 D24 1.73216 -0.00003 0.00067 -0.00124 -0.00057 1.73158 D25 0.43932 -0.00011 -0.00061 -0.00089 -0.00150 0.43783 D26 -0.38399 0.00016 0.00122 0.00186 0.00307 -0.38092 D27 1.63282 0.00001 -0.00189 0.00103 -0.00086 1.63196 D28 -0.31972 -0.00017 -0.00529 -0.00216 -0.00745 -0.32718 D29 -2.91816 -0.00002 -0.00123 -0.00021 -0.00144 -2.91960 D30 2.07219 -0.00010 -0.00251 0.00013 -0.00237 2.06983 D31 1.24888 0.00017 -0.00068 0.00289 0.00220 1.25108 D32 2.24028 0.00001 0.00168 0.00089 0.00258 2.24286 D33 -0.00009 0.00000 0.00001 0.00001 0.00002 -0.00006 D34 -2.02150 0.00001 0.00084 0.00045 0.00130 -2.02019 D35 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00006 D36 -2.24028 -0.00001 -0.00168 -0.00089 -0.00258 -2.24286 D37 2.02150 -0.00001 -0.00084 -0.00045 -0.00130 2.02019 D38 -2.02141 0.00001 0.00083 0.00044 0.00128 -2.02013 D39 2.02141 -0.00001 -0.00083 -0.00044 -0.00128 2.02013 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00008 D42 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00004 D43 1.11297 -0.00009 -0.00531 0.00037 -0.00494 1.10803 D44 -1.63309 -0.00001 0.00193 -0.00099 0.00093 -1.63215 D45 0.38383 -0.00015 -0.00119 -0.00183 -0.00301 0.38082 D46 1.49685 -0.00024 -0.00651 -0.00147 -0.00796 1.48889 D47 -1.24920 -0.00016 0.00074 -0.00284 -0.00209 -1.25129 D48 -0.43947 0.00011 0.00064 0.00092 0.00154 -0.43792 D49 0.67356 0.00002 -0.00468 0.00128 -0.00341 0.67014 D50 -2.07250 0.00010 0.00256 -0.00009 0.00246 -2.07004 D51 -1.73220 0.00003 -0.00064 0.00125 0.00061 -1.73159 D52 -0.61918 -0.00006 -0.00596 0.00161 -0.00435 -0.62352 D53 2.91795 0.00002 0.00129 0.00024 0.00153 2.91948 D54 1.95249 0.00018 0.00345 0.00321 0.00667 1.95916 D55 3.06551 0.00009 -0.00187 0.00358 0.00172 3.06723 D56 0.31946 0.00017 0.00538 0.00221 0.00759 0.32705 D57 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D58 -0.38383 0.00015 0.00119 0.00183 0.00301 -0.38082 D59 1.73220 -0.00003 0.00064 -0.00125 -0.00061 1.73159 D60 -1.95249 -0.00018 -0.00345 -0.00321 -0.00667 -1.95916 D61 0.43947 -0.00011 -0.00064 -0.00092 -0.00154 0.43792 D62 -1.11297 0.00009 0.00531 -0.00037 0.00494 -1.10803 D63 -1.49685 0.00024 0.00651 0.00147 0.00796 -1.48889 D64 0.61918 0.00006 0.00596 -0.00161 0.00435 0.62352 D65 -3.06551 -0.00009 0.00187 -0.00358 -0.00172 -3.06723 D66 -0.67356 -0.00002 0.00468 -0.00128 0.00341 -0.67014 D67 1.63309 0.00001 -0.00193 0.00099 -0.00093 1.63215 D68 1.24920 0.00016 -0.00074 0.00284 0.00209 1.25129 D69 -2.91795 -0.00002 -0.00129 -0.00024 -0.00153 -2.91948 D70 -0.31946 -0.00017 -0.00538 -0.00221 -0.00759 -0.32705 D71 2.07250 -0.00010 -0.00256 0.00009 -0.00246 2.07004 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.020079 0.001800 NO RMS Displacement 0.004961 0.001200 NO Predicted change in Energy=-7.012706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177253 1.091735 1.219229 2 6 0 0.410799 1.427224 0.000000 3 6 0 -0.177253 1.091735 -1.219229 4 6 0 -0.177219 -1.091724 -1.219267 5 6 0 0.410748 -1.427221 0.000000 6 6 0 -0.177219 -1.091724 1.219267 7 1 0 0.346269 1.309641 2.147283 8 1 0 1.487879 1.604426 0.000000 9 1 0 1.487809 -1.604553 0.000000 10 1 0 -1.261372 -1.113990 1.301013 11 1 0 0.346408 -1.309663 2.147257 12 1 0 -1.261417 1.114050 1.300835 13 1 0 0.346269 1.309641 -2.147283 14 1 0 -1.261417 1.114050 -1.300835 15 1 0 -1.261372 -1.113990 -1.301013 16 1 0 0.346408 -1.309663 -2.147257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394588 0.000000 3 C 2.438457 1.394588 0.000000 4 C 3.273187 2.859629 2.183459 0.000000 5 C 2.859616 2.854445 2.859616 1.394588 0.000000 6 C 2.183459 2.859629 3.273187 2.438534 1.394588 7 H 1.087587 2.151468 3.413936 4.168244 3.479281 8 H 2.126508 1.091560 2.126508 3.395348 3.217312 9 H 3.395427 3.217394 3.395427 2.126482 1.091562 10 H 2.459110 3.308558 3.520249 2.743664 2.141665 11 H 2.627198 3.479283 4.168232 3.413966 2.151435 12 H 1.087460 2.141625 2.743471 3.520205 3.308530 13 H 3.413936 2.151468 1.087587 2.627129 3.479281 14 H 2.743471 2.141625 1.087460 2.459182 3.308530 15 H 3.520249 3.308558 2.459110 1.087458 2.141665 16 H 4.168232 3.479283 2.627198 1.087588 2.151435 6 7 8 9 10 6 C 0.000000 7 H 2.627129 0.000000 8 H 3.395348 2.449693 0.000000 9 H 2.126482 3.795585 3.208980 0.000000 10 H 1.087458 3.028972 4.079314 3.080792 0.000000 11 H 1.087588 2.619305 3.795469 2.449585 1.827395 12 H 2.459182 1.827399 3.080791 4.079366 2.228040 13 H 4.168244 4.294566 2.449693 3.795585 4.511013 14 H 3.520205 3.809519 3.080791 4.079366 3.425460 15 H 2.743664 4.511013 4.079314 3.080792 2.602025 16 H 3.413966 5.030291 3.795469 2.449585 3.809699 11 12 13 14 15 11 H 0.000000 12 H 3.029178 0.000000 13 H 5.030291 3.809519 0.000000 14 H 4.510968 2.601671 1.827399 0.000000 15 H 3.809699 3.425460 3.028972 2.228040 0.000000 16 H 4.294514 4.510968 2.619305 3.029178 1.827395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177042 -1.091736 1.219229 2 6 0 -0.411016 -1.427215 0.000000 3 6 0 0.177042 -1.091736 -1.219229 4 6 0 0.177042 1.091723 -1.219267 5 6 0 -0.410919 1.427230 0.000000 6 6 0 0.177042 1.091723 1.219267 7 1 0 -0.346484 -1.309634 2.147283 8 1 0 -1.488099 -1.604401 0.000000 9 1 0 -1.487978 1.604579 0.000000 10 1 0 1.261195 1.113972 1.301013 11 1 0 -0.346581 1.309671 2.147257 12 1 0 1.261206 -1.114068 1.300835 13 1 0 -0.346484 -1.309634 -2.147283 14 1 0 1.261206 -1.114068 -1.300835 15 1 0 1.261195 1.113972 -1.301013 16 1 0 -0.346581 1.309671 -2.147257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457431 3.6068743 2.2975044 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5882003319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543023901 A.U. after 10 cycles Convg = 0.4893D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030291 0.000779258 0.000174138 2 6 0.000238743 -0.001189028 0.000000000 3 6 0.000030291 0.000779258 -0.000174138 4 6 0.000026199 -0.000776380 -0.000170586 5 6 0.000244396 0.001180772 0.000000000 6 6 0.000026199 -0.000776380 0.000170586 7 1 -0.000270303 0.000421458 -0.000327117 8 1 -0.000265527 0.000146834 0.000000000 9 1 -0.000265342 -0.000143309 0.000000000 10 1 0.000254478 0.000238381 0.000039987 11 1 -0.000272044 -0.000419941 -0.000326379 12 1 0.000255244 -0.000240411 0.000042825 13 1 -0.000270303 0.000421458 0.000327117 14 1 0.000255244 -0.000240411 -0.000042825 15 1 0.000254478 0.000238381 -0.000039987 16 1 -0.000272044 -0.000419941 0.000326379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189028 RMS 0.000397254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000312636 RMS 0.000113031 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.52D-05 DEPred=-7.01D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 9.10D-02 DXNew= 8.4853D-01 2.7290D-01 Trust test= 1.22D+00 RLast= 9.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01183 0.02342 0.02792 0.03362 0.03642 Eigenvalues --- 0.03758 0.04180 0.04246 0.04335 0.05076 Eigenvalues --- 0.05165 0.05231 0.05561 0.05744 0.06370 Eigenvalues --- 0.06462 0.07351 0.11535 0.11781 0.12400 Eigenvalues --- 0.13228 0.13249 0.14818 0.14947 0.15381 Eigenvalues --- 0.15494 0.15580 0.16436 0.28772 0.28936 Eigenvalues --- 0.29023 0.29520 0.30355 0.30543 0.31926 Eigenvalues --- 0.32394 0.36437 0.36717 0.38974 0.43145 Eigenvalues --- 0.47417 0.52192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.04125571D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60075 -0.84413 0.24338 Iteration 1 RMS(Cart)= 0.00235327 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 7.81D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63539 -0.00021 0.00020 -0.00073 -0.00053 2.63486 R2 4.12614 0.00017 0.00742 0.00307 0.01049 4.13663 R3 2.05524 -0.00031 -0.00079 0.00016 -0.00063 2.05461 R4 4.64705 -0.00006 0.00499 0.00061 0.00560 4.65265 R5 4.96469 0.00017 0.00949 0.00556 0.01505 4.97974 R6 2.05500 -0.00018 -0.00079 0.00021 -0.00058 2.05442 R7 2.63539 -0.00021 0.00020 -0.00073 -0.00053 2.63486 R8 5.39412 -0.00019 0.00907 -0.00156 0.00752 5.40164 R9 2.06275 -0.00024 -0.00096 0.00032 -0.00063 2.06211 R10 4.12614 0.00017 0.00742 0.00307 0.01049 4.13663 R11 2.05524 -0.00031 -0.00079 0.00016 -0.00063 2.05461 R12 2.05500 -0.00018 -0.00079 0.00021 -0.00058 2.05442 R13 4.64705 -0.00006 0.00499 0.00061 0.00560 4.65265 R14 4.96469 0.00017 0.00949 0.00556 0.01505 4.97974 R15 2.63539 -0.00021 0.00020 -0.00073 -0.00053 2.63486 R16 4.96455 0.00017 0.00948 0.00558 0.01506 4.97961 R17 4.64718 -0.00006 0.00499 0.00059 0.00558 4.65276 R18 2.05500 -0.00018 -0.00079 0.00021 -0.00059 2.05441 R19 2.05524 -0.00031 -0.00078 0.00016 -0.00063 2.05462 R20 2.63539 -0.00021 0.00020 -0.00073 -0.00053 2.63486 R21 2.06275 -0.00024 -0.00096 0.00032 -0.00064 2.06212 R22 4.96455 0.00017 0.00948 0.00558 0.01506 4.97961 R23 2.05500 -0.00018 -0.00079 0.00021 -0.00059 2.05441 R24 2.05524 -0.00031 -0.00078 0.00016 -0.00063 2.05462 R25 4.64718 -0.00006 0.00499 0.00059 0.00558 4.65276 A1 1.81375 -0.00005 0.00030 -0.00084 -0.00054 1.81322 A2 2.08845 -0.00006 0.00019 -0.00026 -0.00006 2.08839 A3 2.01612 -0.00003 0.00002 -0.00076 -0.00075 2.01537 A4 2.03159 -0.00010 0.00018 -0.00102 -0.00085 2.03074 A5 2.07266 0.00011 0.00019 0.00050 0.00069 2.07335 A6 1.94287 0.00008 0.00098 0.00142 0.00240 1.94527 A7 1.35489 0.00021 0.00307 0.00221 0.00528 1.36017 A8 1.99518 -0.00004 -0.00123 0.00001 -0.00122 1.99396 A9 0.73214 -0.00012 -0.00184 -0.00051 -0.00235 0.72979 A10 1.13337 -0.00004 0.00000 -0.00124 -0.00124 1.13213 A11 1.76294 -0.00012 -0.00158 -0.00142 -0.00301 1.75994 A12 2.12781 0.00010 0.00052 0.00030 0.00083 2.12864 A13 1.32784 0.00005 -0.00030 0.00084 0.00054 1.32838 A14 2.04331 -0.00003 -0.00039 0.00040 0.00001 2.04332 A15 1.32784 0.00005 -0.00030 0.00084 0.00054 1.32838 A16 2.04331 -0.00003 -0.00039 0.00040 0.00001 2.04332 A17 1.73387 0.00002 0.00023 0.00104 0.00128 1.73515 A18 1.81375 -0.00005 0.00030 -0.00084 -0.00054 1.81322 A19 2.08845 -0.00006 0.00019 -0.00026 -0.00006 2.08839 A20 2.07266 0.00011 0.00019 0.00050 0.00069 2.07335 A21 2.01612 -0.00003 0.00002 -0.00076 -0.00075 2.01537 A22 2.03159 -0.00010 0.00018 -0.00102 -0.00085 2.03074 A23 1.99518 -0.00004 -0.00123 0.00001 -0.00122 1.99396 A24 1.94287 0.00008 0.00098 0.00142 0.00240 1.94527 A25 1.35489 0.00021 0.00307 0.00221 0.00528 1.36017 A26 1.13337 -0.00004 0.00000 -0.00124 -0.00124 1.13213 A27 1.76294 -0.00012 -0.00158 -0.00142 -0.00301 1.75994 A28 0.73214 -0.00012 -0.00184 -0.00051 -0.00235 0.72979 A29 1.81374 -0.00005 0.00031 -0.00083 -0.00052 1.81322 A30 2.03166 -0.00010 0.00017 -0.00103 -0.00086 2.03080 A31 2.01602 -0.00002 0.00004 -0.00074 -0.00070 2.01531 A32 2.07273 0.00010 0.00017 0.00049 0.00067 2.07339 A33 2.08840 -0.00006 0.00020 -0.00025 -0.00005 2.08834 A34 0.73215 -0.00012 -0.00184 -0.00051 -0.00235 0.72980 A35 1.76279 -0.00012 -0.00156 -0.00140 -0.00296 1.75983 A36 1.35495 0.00021 0.00307 0.00220 0.00528 1.36023 A37 1.13331 -0.00003 0.00000 -0.00123 -0.00123 1.13208 A38 1.94303 0.00008 0.00097 0.00139 0.00236 1.94540 A39 1.99517 -0.00004 -0.00123 0.00001 -0.00122 1.99395 A40 1.32785 0.00005 -0.00031 0.00083 0.00052 1.32837 A41 1.32785 0.00005 -0.00031 0.00083 0.00052 1.32837 A42 1.73396 0.00002 0.00022 0.00104 0.00126 1.73522 A43 2.12792 0.00010 0.00050 0.00028 0.00079 2.12871 A44 2.04327 -0.00003 -0.00038 0.00040 0.00002 2.04329 A45 2.04327 -0.00003 -0.00038 0.00040 0.00002 2.04329 A46 1.81374 -0.00005 0.00031 -0.00083 -0.00052 1.81322 A47 2.03166 -0.00010 0.00017 -0.00103 -0.00086 2.03080 A48 2.07273 0.00010 0.00017 0.00049 0.00067 2.07339 A49 2.08840 -0.00006 0.00020 -0.00025 -0.00005 2.08834 A50 2.01602 -0.00002 0.00004 -0.00074 -0.00070 2.01531 A51 1.76279 -0.00012 -0.00156 -0.00140 -0.00296 1.75983 A52 1.35495 0.00021 0.00307 0.00220 0.00528 1.36023 A53 0.73215 -0.00012 -0.00184 -0.00051 -0.00235 0.72980 A54 1.99517 -0.00004 -0.00123 0.00001 -0.00122 1.99395 A55 1.13331 -0.00003 0.00000 -0.00123 -0.00123 1.13208 A56 1.94303 0.00008 0.00097 0.00139 0.00236 1.94540 D1 1.10815 0.00005 -0.00096 0.00161 0.00064 1.10880 D2 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 D3 -1.63196 -0.00006 -0.00021 -0.00153 -0.00174 -1.63370 D4 3.06729 0.00013 0.00171 0.00289 0.00460 3.07190 D5 1.95918 0.00008 0.00267 0.00128 0.00395 1.96313 D6 0.32718 0.00002 0.00247 -0.00025 0.00222 0.32940 D7 0.67029 0.00011 -0.00029 0.00178 0.00149 0.67178 D8 -0.43783 0.00006 0.00067 0.00017 0.00083 -0.43699 D9 -2.06983 0.00000 0.00047 -0.00136 -0.00089 -2.07072 D10 1.48904 -0.00005 -0.00234 0.00083 -0.00150 1.48754 D11 0.38092 -0.00010 -0.00138 -0.00078 -0.00216 0.37877 D12 -1.25108 -0.00015 -0.00158 -0.00231 -0.00388 -1.25496 D13 -0.62347 0.00013 -0.00036 0.00341 0.00305 -0.62042 D14 -1.73158 0.00008 0.00060 0.00180 0.00240 -1.72919 D15 2.91960 0.00002 0.00040 0.00027 0.00067 2.92027 D16 -0.00008 0.00000 0.00001 0.00001 0.00003 -0.00005 D17 -1.10815 -0.00005 0.00096 -0.00161 -0.00064 -1.10880 D18 -3.06729 -0.00013 -0.00171 -0.00289 -0.00460 -3.07190 D19 0.62347 -0.00013 0.00036 -0.00341 -0.00305 0.62042 D20 -0.67029 -0.00011 0.00029 -0.00178 -0.00149 -0.67178 D21 -1.48904 0.00005 0.00234 -0.00083 0.00150 -1.48754 D22 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00003 D23 -1.95918 -0.00008 -0.00267 -0.00128 -0.00395 -1.96313 D24 1.73158 -0.00008 -0.00060 -0.00180 -0.00240 1.72919 D25 0.43783 -0.00006 -0.00067 -0.00017 -0.00083 0.43699 D26 -0.38092 0.00010 0.00138 0.00078 0.00216 -0.37877 D27 1.63196 0.00006 0.00021 0.00153 0.00174 1.63370 D28 -0.32718 -0.00002 -0.00247 0.00025 -0.00222 -0.32940 D29 -2.91960 -0.00002 -0.00040 -0.00027 -0.00067 -2.92027 D30 2.06983 0.00000 -0.00047 0.00136 0.00089 2.07072 D31 1.25108 0.00015 0.00158 0.00231 0.00388 1.25496 D32 2.24286 0.00006 0.00091 -0.00052 0.00039 2.24325 D33 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D34 -2.02019 0.00003 0.00046 -0.00026 0.00021 -2.01999 D35 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D36 -2.24286 -0.00006 -0.00091 0.00052 -0.00039 -2.24325 D37 2.02019 -0.00003 -0.00046 0.00026 -0.00021 2.01999 D38 -2.02013 0.00003 0.00045 -0.00027 0.00019 -2.01995 D39 2.02013 -0.00003 -0.00045 0.00027 -0.00019 2.01995 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00008 0.00000 -0.00001 -0.00001 -0.00003 0.00005 D42 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00003 D43 1.10803 0.00005 -0.00095 0.00162 0.00067 1.10870 D44 -1.63215 -0.00006 -0.00017 -0.00150 -0.00168 -1.63383 D45 0.38082 -0.00009 -0.00136 -0.00077 -0.00212 0.37870 D46 1.48889 -0.00005 -0.00231 0.00085 -0.00146 1.48743 D47 -1.25129 -0.00015 -0.00153 -0.00228 -0.00381 -1.25510 D48 -0.43792 0.00006 0.00068 0.00018 0.00087 -0.43706 D49 0.67014 0.00011 -0.00027 0.00179 0.00152 0.67167 D50 -2.07004 0.00000 0.00051 -0.00133 -0.00083 -2.07086 D51 -1.73159 0.00008 0.00061 0.00180 0.00241 -1.72918 D52 -0.62352 0.00013 -0.00035 0.00341 0.00306 -0.62046 D53 2.91948 0.00002 0.00043 0.00029 0.00072 2.92020 D54 1.95916 0.00008 0.00269 0.00128 0.00398 1.96314 D55 3.06723 0.00013 0.00174 0.00290 0.00464 3.07187 D56 0.32705 0.00002 0.00252 -0.00023 0.00229 0.32934 D57 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 D58 -0.38082 0.00009 0.00136 0.00077 0.00212 -0.37870 D59 1.73159 -0.00008 -0.00061 -0.00180 -0.00241 1.72918 D60 -1.95916 -0.00008 -0.00269 -0.00128 -0.00398 -1.96314 D61 0.43792 -0.00006 -0.00068 -0.00018 -0.00087 0.43706 D62 -1.10803 -0.00005 0.00095 -0.00162 -0.00067 -1.10870 D63 -1.48889 0.00005 0.00231 -0.00085 0.00146 -1.48743 D64 0.62352 -0.00013 0.00035 -0.00341 -0.00306 0.62046 D65 -3.06723 -0.00013 -0.00174 -0.00290 -0.00464 -3.07187 D66 -0.67014 -0.00011 0.00027 -0.00179 -0.00152 -0.67167 D67 1.63215 0.00006 0.00017 0.00150 0.00168 1.63383 D68 1.25129 0.00015 0.00153 0.00228 0.00381 1.25510 D69 -2.91948 -0.00002 -0.00043 -0.00029 -0.00072 -2.92020 D70 -0.32705 -0.00002 -0.00252 0.00023 -0.00229 -0.32934 D71 2.07004 0.00000 -0.00051 0.00133 0.00083 2.07086 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.012139 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.321362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176802 1.094510 1.219264 2 6 0 0.410956 1.429212 0.000000 3 6 0 -0.176802 1.094510 -1.219264 4 6 0 -0.176772 -1.094498 -1.219288 5 6 0 0.410928 -1.429213 0.000000 6 6 0 -0.176772 -1.094498 1.219288 7 1 0 0.345216 1.316056 2.146916 8 1 0 1.487476 1.607744 0.000000 9 1 0 1.487435 -1.607835 0.000000 10 1 0 -1.260639 -1.114648 1.301245 11 1 0 0.345310 -1.316087 2.146896 12 1 0 -1.260677 1.114701 1.301130 13 1 0 0.345216 1.316056 -2.146916 14 1 0 -1.260677 1.114701 -1.301130 15 1 0 -1.260639 -1.114648 -1.301245 16 1 0 0.345310 -1.316087 -2.146896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394306 0.000000 3 C 2.438527 1.394306 0.000000 4 C 3.276933 2.863774 2.189009 0.000000 5 C 2.863776 2.858425 2.863776 1.394306 0.000000 6 C 2.189009 2.863774 3.276933 2.438576 1.394306 7 H 1.087255 2.150900 3.413612 4.173077 3.485695 8 H 2.125990 1.091224 2.125990 3.399779 3.222121 9 H 3.399847 3.222182 3.399847 2.125974 1.091225 10 H 2.462074 3.310392 3.522506 2.743768 2.141572 11 H 2.635163 3.485705 4.173081 3.413629 2.150875 12 H 1.087150 2.141545 2.743643 3.522487 3.310393 13 H 3.413612 2.150900 1.087255 2.635097 3.485695 14 H 2.743643 2.141545 1.087150 2.462135 3.310393 15 H 3.522506 3.310392 2.462074 1.087148 2.141572 16 H 4.173081 3.485705 2.635163 1.087257 2.150875 6 7 8 9 10 6 C 0.000000 7 H 2.635097 0.000000 8 H 3.399779 2.449304 0.000000 9 H 2.125974 3.803032 3.215579 0.000000 10 H 1.087148 3.033522 4.081274 3.080322 0.000000 11 H 1.087257 2.632143 3.802958 2.449230 1.826137 12 H 2.462135 1.826141 3.080321 4.081331 2.229349 13 H 4.173077 4.293831 2.449304 3.803032 4.514079 14 H 3.522487 3.808997 3.080321 4.081331 3.426712 15 H 2.743768 4.514079 4.081274 3.080322 2.602490 16 H 3.413629 5.036367 3.802958 2.449230 3.809111 11 12 13 14 15 11 H 0.000000 12 H 3.033685 0.000000 13 H 5.036367 3.808997 0.000000 14 H 4.514068 2.602260 1.826141 0.000000 15 H 3.809111 3.426712 3.033522 2.229349 0.000000 16 H 4.293792 4.514068 2.632143 3.033685 1.826137 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176825 -1.094511 1.219264 2 6 0 -0.410938 -1.429204 0.000000 3 6 0 0.176825 -1.094511 -1.219264 4 6 0 0.176825 1.094498 -1.219288 5 6 0 -0.410871 1.429221 0.000000 6 6 0 0.176825 1.094498 1.219288 7 1 0 -0.345195 -1.316050 2.146916 8 1 0 -1.487460 -1.607722 0.000000 9 1 0 -1.487375 1.607857 0.000000 10 1 0 1.260693 1.114633 1.301245 11 1 0 -0.345254 1.316094 2.146896 12 1 0 1.260700 -1.114716 1.301130 13 1 0 -0.345195 -1.316050 -2.146916 14 1 0 1.260700 -1.114716 -1.301130 15 1 0 1.260693 1.114633 -1.301245 16 1 0 -0.345254 1.316094 -2.146896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464385 3.5939130 2.2920595 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4575244065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543049540 A.U. after 8 cycles Convg = 0.3349D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060297 0.000726866 0.000225328 2 6 0.000174676 -0.001474586 0.000000000 3 6 -0.000060297 0.000726866 -0.000225328 4 6 -0.000062642 -0.000726503 -0.000223366 5 6 0.000177439 0.001471151 0.000000000 6 6 -0.000062642 -0.000726503 0.000223366 7 1 -0.000033237 0.000229722 -0.000124379 8 1 -0.000056321 0.000243204 0.000000000 9 1 -0.000056323 -0.000241528 0.000000000 10 1 0.000035053 0.000286156 -0.000048877 11 1 -0.000034647 -0.000227386 -0.000124043 12 1 0.000036036 -0.000287974 -0.000046927 13 1 -0.000033237 0.000229722 0.000124379 14 1 0.000036036 -0.000287974 0.000046927 15 1 0.000035053 0.000286156 0.000048877 16 1 -0.000034647 -0.000227386 0.000124043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474586 RMS 0.000394556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000290978 RMS 0.000071033 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.56D-05 DEPred=-1.32D-05 R= 1.94D+00 SS= 1.41D+00 RLast= 4.33D-02 DXNew= 8.4853D-01 1.2995D-01 Trust test= 1.94D+00 RLast= 4.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00709 0.02338 0.02792 0.03383 0.03644 Eigenvalues --- 0.03755 0.03866 0.04177 0.04247 0.04903 Eigenvalues --- 0.05078 0.05168 0.05228 0.05750 0.06370 Eigenvalues --- 0.06701 0.07357 0.10989 0.11780 0.12397 Eigenvalues --- 0.13088 0.13249 0.14811 0.14949 0.15380 Eigenvalues --- 0.15494 0.15791 0.16435 0.28653 0.28788 Eigenvalues --- 0.28947 0.29550 0.30400 0.30560 0.31927 Eigenvalues --- 0.32403 0.36437 0.37102 0.38993 0.43156 Eigenvalues --- 0.47422 0.54181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.42095624D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.63239 -3.64574 1.28707 -0.27371 Iteration 1 RMS(Cart)= 0.00349582 RMS(Int)= 0.00001557 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000990 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63486 -0.00004 -0.00161 0.00056 -0.00106 2.63380 R2 4.13663 0.00006 0.01133 0.00360 0.01492 4.15155 R3 2.05461 -0.00009 -0.00065 0.00024 -0.00042 2.05420 R4 4.65265 -0.00007 0.00302 0.00103 0.00404 4.65668 R5 4.97974 0.00012 0.01941 0.00362 0.02303 5.00276 R6 2.05442 -0.00002 -0.00058 0.00006 -0.00051 2.05391 R7 2.63486 -0.00004 -0.00161 0.00056 -0.00106 2.63380 R8 5.40164 -0.00029 -0.00224 0.00098 -0.00123 5.40041 R9 2.06211 -0.00002 -0.00029 -0.00010 -0.00039 2.06172 R10 4.13663 0.00006 0.01133 0.00360 0.01492 4.15155 R11 2.05461 -0.00009 -0.00065 0.00024 -0.00042 2.05420 R12 2.05442 -0.00002 -0.00058 0.00006 -0.00051 2.05391 R13 4.65265 -0.00007 0.00302 0.00103 0.00404 4.65668 R14 4.97974 0.00012 0.01941 0.00362 0.02303 5.00276 R15 2.63486 -0.00004 -0.00161 0.00056 -0.00106 2.63380 R16 4.97961 0.00012 0.01945 0.00364 0.02309 5.00270 R17 4.65276 -0.00007 0.00296 0.00102 0.00397 4.65673 R18 2.05441 -0.00002 -0.00058 0.00006 -0.00051 2.05391 R19 2.05462 -0.00009 -0.00065 0.00024 -0.00042 2.05420 R20 2.63486 -0.00004 -0.00161 0.00056 -0.00106 2.63380 R21 2.06212 -0.00002 -0.00030 -0.00010 -0.00040 2.06172 R22 4.97961 0.00012 0.01945 0.00364 0.02309 5.00270 R23 2.05441 -0.00002 -0.00058 0.00006 -0.00051 2.05391 R24 2.05462 -0.00009 -0.00065 0.00024 -0.00042 2.05420 R25 4.65276 -0.00007 0.00296 0.00102 0.00397 4.65673 A1 1.81322 -0.00006 -0.00251 -0.00056 -0.00307 1.81015 A2 2.08839 -0.00005 -0.00025 0.00014 -0.00011 2.08827 A3 2.01537 -0.00005 -0.00238 -0.00092 -0.00329 2.01208 A4 2.03074 -0.00009 -0.00298 -0.00066 -0.00364 2.02710 A5 2.07335 0.00005 0.00165 -0.00043 0.00120 2.07455 A6 1.94527 0.00008 0.00445 0.00049 0.00493 1.95020 A7 1.36017 0.00011 0.00804 0.00041 0.00845 1.36862 A8 1.99396 0.00003 -0.00109 0.00118 0.00009 1.99405 A9 0.72979 -0.00002 -0.00258 -0.00007 -0.00265 0.72714 A10 1.13213 -0.00007 -0.00338 -0.00114 -0.00451 1.12762 A11 1.75994 -0.00006 -0.00497 -0.00090 -0.00588 1.75406 A12 2.12864 0.00013 0.00152 0.00126 0.00276 2.13140 A13 1.32838 0.00006 0.00251 0.00056 0.00307 1.33144 A14 2.04332 -0.00004 0.00084 -0.00026 0.00054 2.04387 A15 1.32838 0.00006 0.00251 0.00056 0.00307 1.33144 A16 2.04332 -0.00004 0.00084 -0.00026 0.00054 2.04387 A17 1.73515 0.00002 0.00310 0.00104 0.00414 1.73929 A18 1.81322 -0.00006 -0.00251 -0.00056 -0.00307 1.81015 A19 2.08839 -0.00005 -0.00025 0.00014 -0.00011 2.08827 A20 2.07335 0.00005 0.00165 -0.00043 0.00120 2.07455 A21 2.01537 -0.00005 -0.00238 -0.00092 -0.00329 2.01208 A22 2.03074 -0.00009 -0.00298 -0.00066 -0.00364 2.02710 A23 1.99396 0.00003 -0.00109 0.00118 0.00009 1.99405 A24 1.94527 0.00008 0.00445 0.00049 0.00493 1.95020 A25 1.36017 0.00011 0.00804 0.00041 0.00845 1.36862 A26 1.13213 -0.00007 -0.00338 -0.00114 -0.00451 1.12762 A27 1.75994 -0.00006 -0.00497 -0.00090 -0.00588 1.75406 A28 0.72979 -0.00002 -0.00258 -0.00007 -0.00265 0.72714 A29 1.81322 -0.00006 -0.00249 -0.00056 -0.00305 1.81017 A30 2.03080 -0.00009 -0.00300 -0.00067 -0.00367 2.02713 A31 2.01531 -0.00005 -0.00232 -0.00091 -0.00322 2.01209 A32 2.07339 0.00005 0.00161 -0.00044 0.00116 2.07455 A33 2.08834 -0.00005 -0.00024 0.00015 -0.00008 2.08826 A34 0.72980 -0.00002 -0.00258 -0.00007 -0.00265 0.72715 A35 1.75983 -0.00006 -0.00490 -0.00089 -0.00580 1.75403 A36 1.36023 0.00011 0.00802 0.00040 0.00842 1.36865 A37 1.13208 -0.00007 -0.00336 -0.00114 -0.00449 1.12759 A38 1.94540 0.00007 0.00437 0.00047 0.00484 1.95023 A39 1.99395 0.00003 -0.00109 0.00118 0.00010 1.99405 A40 1.32837 0.00006 0.00249 0.00056 0.00305 1.33143 A41 1.32837 0.00006 0.00249 0.00056 0.00305 1.33143 A42 1.73522 0.00002 0.00307 0.00103 0.00411 1.73932 A43 2.12871 0.00012 0.00145 0.00125 0.00269 2.13140 A44 2.04329 -0.00004 0.00087 -0.00026 0.00057 2.04386 A45 2.04329 -0.00004 0.00087 -0.00026 0.00057 2.04386 A46 1.81322 -0.00006 -0.00249 -0.00056 -0.00305 1.81017 A47 2.03080 -0.00009 -0.00300 -0.00067 -0.00367 2.02713 A48 2.07339 0.00005 0.00161 -0.00044 0.00116 2.07455 A49 2.08834 -0.00005 -0.00024 0.00015 -0.00008 2.08826 A50 2.01531 -0.00005 -0.00232 -0.00091 -0.00322 2.01209 A51 1.75983 -0.00006 -0.00490 -0.00089 -0.00580 1.75403 A52 1.36023 0.00011 0.00802 0.00040 0.00842 1.36865 A53 0.72980 -0.00002 -0.00258 -0.00007 -0.00265 0.72715 A54 1.99395 0.00003 -0.00109 0.00118 0.00010 1.99405 A55 1.13208 -0.00007 -0.00336 -0.00114 -0.00449 1.12759 A56 1.94540 0.00007 0.00437 0.00047 0.00484 1.95023 D1 1.10880 0.00006 0.00445 0.00046 0.00492 1.11371 D2 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 D3 -1.63370 -0.00006 -0.00463 -0.00153 -0.00616 -1.63986 D4 3.07190 0.00008 0.00964 0.00029 0.00993 3.08183 D5 1.96313 0.00002 0.00517 -0.00018 0.00500 1.96812 D6 0.32940 -0.00005 0.00056 -0.00170 -0.00115 0.32825 D7 0.67178 0.00008 0.00541 0.00050 0.00591 0.67769 D8 -0.43699 0.00001 0.00094 0.00003 0.00098 -0.43602 D9 -2.07072 -0.00005 -0.00367 -0.00149 -0.00517 -2.07588 D10 1.48754 0.00003 0.00137 0.00008 0.00148 1.48902 D11 0.37877 -0.00004 -0.00309 -0.00038 -0.00346 0.37531 D12 -1.25496 -0.00010 -0.00770 -0.00191 -0.00960 -1.26456 D13 -0.62042 0.00016 0.00991 0.00240 0.01232 -0.60810 D14 -1.72919 0.00010 0.00544 0.00194 0.00738 -1.72181 D15 2.92027 0.00003 0.00083 0.00041 0.00124 2.92151 D16 -0.00005 0.00000 0.00004 0.00000 0.00005 -0.00001 D17 -1.10880 -0.00006 -0.00445 -0.00046 -0.00492 -1.11371 D18 -3.07190 -0.00008 -0.00964 -0.00029 -0.00993 -3.08183 D19 0.62042 -0.00016 -0.00991 -0.00240 -0.01232 0.60810 D20 -0.67178 -0.00008 -0.00541 -0.00050 -0.00591 -0.67769 D21 -1.48754 -0.00003 -0.00137 -0.00008 -0.00148 -1.48902 D22 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 D23 -1.96313 -0.00002 -0.00517 0.00018 -0.00500 -1.96812 D24 1.72919 -0.00010 -0.00544 -0.00194 -0.00738 1.72181 D25 0.43699 -0.00001 -0.00094 -0.00003 -0.00098 0.43602 D26 -0.37877 0.00004 0.00309 0.00038 0.00346 -0.37531 D27 1.63370 0.00006 0.00463 0.00153 0.00616 1.63986 D28 -0.32940 0.00005 -0.00056 0.00170 0.00115 -0.32825 D29 -2.92027 -0.00003 -0.00083 -0.00041 -0.00124 -2.92151 D30 2.07072 0.00005 0.00367 0.00149 0.00517 2.07588 D31 1.25496 0.00010 0.00770 0.00191 0.00960 1.26456 D32 2.24325 0.00008 -0.00087 0.00087 0.00001 2.24327 D33 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D34 -2.01999 0.00004 -0.00042 0.00044 0.00002 -2.01996 D35 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D36 -2.24325 -0.00008 0.00087 -0.00087 -0.00001 -2.24327 D37 2.01999 -0.00004 0.00042 -0.00044 -0.00002 2.01996 D38 -2.01995 0.00004 -0.00045 0.00043 -0.00001 -2.01996 D39 2.01995 -0.00004 0.00045 -0.00043 0.00001 2.01996 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00005 0.00000 -0.00004 0.00000 -0.00005 0.00001 D42 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 D43 1.10870 0.00006 0.00449 0.00047 0.00497 1.11367 D44 -1.63383 -0.00006 -0.00454 -0.00152 -0.00606 -1.63989 D45 0.37870 -0.00004 -0.00304 -0.00038 -0.00340 0.37531 D46 1.48743 0.00003 0.00144 0.00009 0.00155 1.48898 D47 -1.25510 -0.00010 -0.00760 -0.00189 -0.00948 -1.26458 D48 -0.43706 0.00001 0.00099 0.00004 0.00103 -0.43603 D49 0.67167 0.00008 0.00546 0.00051 0.00598 0.67765 D50 -2.07086 -0.00005 -0.00357 -0.00148 -0.00505 -2.07592 D51 -1.72918 0.00010 0.00545 0.00194 0.00738 -1.72180 D52 -0.62046 0.00016 0.00992 0.00241 0.01233 -0.60813 D53 2.92020 0.00003 0.00088 0.00042 0.00130 2.92149 D54 1.96314 0.00002 0.00520 -0.00018 0.00502 1.96816 D55 3.07187 0.00008 0.00967 0.00029 0.00997 3.08184 D56 0.32934 -0.00005 0.00064 -0.00170 -0.00107 0.32827 D57 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 D58 -0.37870 0.00004 0.00304 0.00038 0.00340 -0.37531 D59 1.72918 -0.00010 -0.00545 -0.00194 -0.00738 1.72180 D60 -1.96314 -0.00002 -0.00520 0.00018 -0.00502 -1.96816 D61 0.43706 -0.00001 -0.00099 -0.00004 -0.00103 0.43603 D62 -1.10870 -0.00006 -0.00449 -0.00047 -0.00497 -1.11367 D63 -1.48743 -0.00003 -0.00144 -0.00009 -0.00155 -1.48898 D64 0.62046 -0.00016 -0.00992 -0.00241 -0.01233 0.60813 D65 -3.07187 -0.00008 -0.00967 -0.00029 -0.00997 -3.08184 D66 -0.67167 -0.00008 -0.00546 -0.00051 -0.00598 -0.67765 D67 1.63383 0.00006 0.00454 0.00152 0.00606 1.63989 D68 1.25510 0.00010 0.00760 0.00189 0.00948 1.26458 D69 -2.92020 -0.00003 -0.00088 -0.00042 -0.00130 -2.92149 D70 -0.32934 0.00005 -0.00064 0.00170 0.00107 -0.32827 D71 2.07086 0.00005 0.00357 0.00148 0.00505 2.07592 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.018998 0.001800 NO RMS Displacement 0.003498 0.001200 NO Predicted change in Energy=-9.182474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176303 1.098457 1.219706 2 6 0 0.411629 1.428881 0.000000 3 6 0 -0.176303 1.098457 -1.219706 4 6 0 -0.176287 -1.098448 -1.219707 5 6 0 0.411636 -1.428892 0.000000 6 6 0 -0.176287 -1.098448 1.219707 7 1 0 0.343934 1.326110 2.146621 8 1 0 1.487193 1.611849 0.000000 9 1 0 1.487195 -1.611883 0.000000 10 1 0 -1.260036 -1.113166 1.300828 11 1 0 0.343952 -1.326131 2.146615 12 1 0 -1.260053 1.113189 1.300818 13 1 0 0.343934 1.326110 -2.146621 14 1 0 -1.260053 1.113189 -1.300818 15 1 0 -1.260036 -1.113166 -1.300828 16 1 0 0.343952 -1.326131 -2.146615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393746 0.000000 3 C 2.439412 1.393746 0.000000 4 C 3.282853 2.867180 2.196905 0.000000 5 C 2.867202 2.857772 2.867202 1.393747 0.000000 6 C 2.196905 2.867180 3.282853 2.439414 1.393747 7 H 1.087035 2.150146 3.413888 4.181062 3.493222 8 H 2.125670 1.091016 2.125670 3.405959 3.225357 9 H 3.406002 3.225381 3.406002 2.125670 1.091015 10 H 2.464211 3.308869 3.524038 2.743688 2.141570 11 H 2.647348 3.493226 4.181078 3.413885 2.150139 12 H 1.086881 2.141567 2.743679 3.524051 3.308904 13 H 3.413888 2.150146 1.087035 2.647316 3.493222 14 H 2.743679 2.141567 1.086881 2.464238 3.308904 15 H 3.524038 3.308869 2.464211 1.086880 2.141570 16 H 4.181078 3.493226 2.647348 1.087036 2.150139 6 7 8 9 10 6 C 0.000000 7 H 2.647316 0.000000 8 H 3.405959 2.448810 0.000000 9 H 2.125670 3.814031 3.223731 0.000000 10 H 1.086880 3.039433 4.082294 3.080284 0.000000 11 H 1.087036 2.652241 3.814011 2.448799 1.825784 12 H 2.464238 1.825786 3.080284 4.082343 2.226356 13 H 4.181062 4.293242 2.448810 3.814031 4.517487 14 H 3.524051 3.808274 3.080284 4.082343 3.424211 15 H 2.743688 4.517487 4.082294 3.080284 2.601655 16 H 3.413885 5.046411 3.814011 2.448799 3.808279 11 12 13 14 15 11 H 0.000000 12 H 3.039489 0.000000 13 H 5.046411 3.808274 0.000000 14 H 4.517512 2.601636 1.825786 0.000000 15 H 3.808279 3.424211 3.039433 2.226356 0.000000 16 H 4.293230 4.517512 2.652241 3.039489 1.825784 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176697 -1.098458 1.219706 2 6 0 -0.411237 -1.428877 0.000000 3 6 0 0.176697 -1.098458 -1.219706 4 6 0 0.176697 1.098447 -1.219707 5 6 0 -0.411223 1.428895 0.000000 6 6 0 0.176697 1.098447 1.219707 7 1 0 -0.343542 -1.326107 2.146621 8 1 0 -1.486803 -1.611838 0.000000 9 1 0 -1.486782 1.611894 0.000000 10 1 0 1.260446 1.113157 1.300828 11 1 0 -0.343540 1.326134 2.146615 12 1 0 1.260447 -1.113198 1.300818 13 1 0 -0.343542 -1.326107 -2.146621 14 1 0 1.260447 -1.113198 -1.300818 15 1 0 1.260446 1.113157 -1.300828 16 1 0 -0.343540 1.326134 -2.146615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450777 3.5810166 2.2863062 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3145754172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543081117 A.U. after 8 cycles Convg = 0.4280D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088975 0.000520318 0.000172928 2 6 0.000033698 -0.000792176 0.000000000 3 6 -0.000088975 0.000520318 -0.000172928 4 6 -0.000088929 -0.000523019 -0.000173058 5 6 0.000032494 0.000795595 0.000000000 6 6 -0.000088929 -0.000523019 0.000173058 7 1 0.000124433 -0.000088640 0.000025615 8 1 0.000066696 0.000205296 0.000000000 9 1 0.000066726 -0.000205746 0.000000000 10 1 -0.000085453 0.000159067 -0.000091808 11 1 0.000123897 0.000090478 0.000025694 12 1 -0.000084781 -0.000159688 -0.000091570 13 1 0.000124433 -0.000088640 -0.000025615 14 1 -0.000084781 -0.000159688 0.000091570 15 1 -0.000085453 0.000159067 0.000091808 16 1 0.000123897 0.000090478 -0.000025694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795595 RMS 0.000243952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102226 RMS 0.000044281 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.16D-05 DEPred=-9.18D-06 R= 3.44D+00 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 8.4853D-01 2.2743D-01 Trust test= 3.44D+00 RLast= 7.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00538 0.02324 0.02331 0.02794 0.03424 Eigenvalues --- 0.03652 0.03743 0.04175 0.04254 0.04996 Eigenvalues --- 0.05077 0.05169 0.05232 0.05774 0.06366 Eigenvalues --- 0.07015 0.07385 0.10338 0.11764 0.12409 Eigenvalues --- 0.13223 0.13273 0.14809 0.14970 0.15379 Eigenvalues --- 0.15498 0.15957 0.16427 0.28810 0.28840 Eigenvalues --- 0.28943 0.29601 0.30577 0.31925 0.31934 Eigenvalues --- 0.32423 0.36437 0.38225 0.38988 0.43147 Eigenvalues --- 0.47454 0.55704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.29347430D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05938 -2.75667 2.08604 -0.45322 0.06447 Iteration 1 RMS(Cart)= 0.00132341 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 3.43D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63380 0.00006 -0.00017 -0.00020 -0.00038 2.63342 R2 4.15155 0.00004 0.00537 0.00193 0.00730 4.15885 R3 2.05420 0.00004 0.00033 -0.00035 -0.00002 2.05418 R4 4.65668 -0.00001 0.00025 0.00074 0.00098 4.65766 R5 5.00276 0.00002 0.00785 0.00056 0.00841 5.01117 R6 2.05391 0.00006 0.00020 -0.00019 0.00000 2.05391 R7 2.63380 0.00006 -0.00017 -0.00020 -0.00038 2.63342 R8 5.40041 -0.00009 -0.00362 0.00093 -0.00269 5.39772 R9 2.06172 0.00010 0.00020 0.00001 0.00022 2.06194 R10 4.15155 0.00004 0.00537 0.00193 0.00730 4.15885 R11 2.05420 0.00004 0.00033 -0.00035 -0.00002 2.05418 R12 2.05391 0.00006 0.00020 -0.00019 0.00000 2.05391 R13 4.65668 -0.00001 0.00025 0.00074 0.00098 4.65766 R14 5.00276 0.00002 0.00785 0.00056 0.00841 5.01117 R15 2.63380 0.00006 -0.00017 -0.00021 -0.00038 2.63342 R16 5.00270 0.00002 0.00789 0.00057 0.00846 5.01116 R17 4.65673 -0.00001 0.00022 0.00073 0.00094 4.65768 R18 2.05391 0.00006 0.00020 -0.00019 0.00001 2.05391 R19 2.05420 0.00004 0.00033 -0.00035 -0.00002 2.05418 R20 2.63380 0.00006 -0.00017 -0.00021 -0.00038 2.63342 R21 2.06172 0.00010 0.00020 0.00001 0.00022 2.06194 R22 5.00270 0.00002 0.00789 0.00057 0.00846 5.01116 R23 2.05391 0.00006 0.00020 -0.00019 0.00001 2.05391 R24 2.05420 0.00004 0.00033 -0.00035 -0.00002 2.05418 R25 4.65673 -0.00001 0.00022 0.00073 0.00094 4.65768 A1 1.81015 -0.00003 -0.00174 -0.00017 -0.00192 1.80823 A2 2.08827 0.00000 -0.00005 0.00001 -0.00004 2.08823 A3 2.01208 -0.00004 -0.00194 -0.00021 -0.00215 2.00993 A4 2.02710 -0.00004 -0.00200 -0.00031 -0.00230 2.02480 A5 2.07455 -0.00002 0.00012 0.00014 0.00026 2.07481 A6 1.95020 0.00001 0.00193 -0.00043 0.00150 1.95170 A7 1.36862 -0.00004 0.00244 -0.00053 0.00191 1.37053 A8 1.99405 0.00008 0.00135 0.00052 0.00187 1.99592 A9 0.72714 0.00004 -0.00035 -0.00007 -0.00043 0.72672 A10 1.12762 -0.00005 -0.00260 -0.00038 -0.00298 1.12464 A11 1.75406 0.00000 -0.00234 -0.00036 -0.00270 1.75136 A12 2.13140 0.00006 0.00171 -0.00003 0.00168 2.13308 A13 1.33144 0.00003 0.00174 0.00017 0.00192 1.33336 A14 2.04387 -0.00002 0.00020 0.00019 0.00039 2.04425 A15 1.33144 0.00003 0.00174 0.00017 0.00192 1.33336 A16 2.04387 -0.00002 0.00020 0.00019 0.00039 2.04425 A17 1.73929 0.00001 0.00228 0.00057 0.00285 1.74215 A18 1.81015 -0.00003 -0.00174 -0.00017 -0.00192 1.80823 A19 2.08827 0.00000 -0.00005 0.00001 -0.00004 2.08823 A20 2.07455 -0.00002 0.00012 0.00014 0.00026 2.07481 A21 2.01208 -0.00004 -0.00194 -0.00021 -0.00215 2.00993 A22 2.02710 -0.00004 -0.00200 -0.00031 -0.00230 2.02480 A23 1.99405 0.00008 0.00135 0.00052 0.00187 1.99592 A24 1.95020 0.00001 0.00193 -0.00043 0.00150 1.95170 A25 1.36862 -0.00004 0.00244 -0.00053 0.00191 1.37053 A26 1.12762 -0.00005 -0.00260 -0.00038 -0.00298 1.12464 A27 1.75406 0.00000 -0.00234 -0.00036 -0.00270 1.75136 A28 0.72714 0.00004 -0.00035 -0.00007 -0.00043 0.72672 A29 1.81017 -0.00003 -0.00174 -0.00018 -0.00192 1.80825 A30 2.02713 -0.00004 -0.00201 -0.00031 -0.00232 2.02481 A31 2.01209 -0.00004 -0.00192 -0.00021 -0.00213 2.00996 A32 2.07455 -0.00002 0.00011 0.00014 0.00024 2.07480 A33 2.08826 0.00000 -0.00003 0.00002 -0.00002 2.08824 A34 0.72715 0.00004 -0.00036 -0.00007 -0.00043 0.72672 A35 1.75403 0.00000 -0.00230 -0.00036 -0.00266 1.75137 A36 1.36865 -0.00004 0.00242 -0.00053 0.00189 1.37054 A37 1.12759 -0.00005 -0.00258 -0.00037 -0.00296 1.12464 A38 1.95023 0.00001 0.00189 -0.00043 0.00145 1.95169 A39 1.99405 0.00008 0.00135 0.00052 0.00187 1.99592 A40 1.33143 0.00003 0.00174 0.00018 0.00192 1.33334 A41 1.33143 0.00003 0.00174 0.00018 0.00192 1.33334 A42 1.73932 0.00001 0.00227 0.00057 0.00284 1.74216 A43 2.13140 0.00006 0.00169 -0.00002 0.00166 2.13306 A44 2.04386 -0.00002 0.00021 0.00019 0.00039 2.04426 A45 2.04386 -0.00002 0.00021 0.00019 0.00039 2.04426 A46 1.81017 -0.00003 -0.00174 -0.00018 -0.00192 1.80825 A47 2.02713 -0.00004 -0.00201 -0.00031 -0.00232 2.02481 A48 2.07455 -0.00002 0.00011 0.00014 0.00024 2.07480 A49 2.08826 0.00000 -0.00003 0.00002 -0.00002 2.08824 A50 2.01209 -0.00004 -0.00192 -0.00021 -0.00213 2.00996 A51 1.75403 0.00000 -0.00230 -0.00036 -0.00266 1.75137 A52 1.36865 -0.00004 0.00242 -0.00053 0.00189 1.37054 A53 0.72715 0.00004 -0.00036 -0.00007 -0.00043 0.72672 A54 1.99405 0.00008 0.00135 0.00052 0.00187 1.99592 A55 1.12759 -0.00005 -0.00258 -0.00037 -0.00296 1.12464 A56 1.95023 0.00001 0.00189 -0.00043 0.00145 1.95169 D1 1.11371 0.00003 0.00272 0.00039 0.00311 1.11682 D2 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D3 -1.63986 -0.00004 -0.00344 -0.00070 -0.00414 -1.64400 D4 3.08183 -0.00003 0.00354 -0.00048 0.00306 3.08489 D5 1.96812 -0.00006 0.00081 -0.00087 -0.00006 1.96806 D6 0.32825 -0.00009 -0.00262 -0.00157 -0.00419 0.32406 D7 0.67769 0.00002 0.00287 0.00054 0.00341 0.68110 D8 -0.43602 -0.00002 0.00014 0.00016 0.00029 -0.43572 D9 -2.07588 -0.00005 -0.00329 -0.00055 -0.00384 -2.07972 D10 1.48902 0.00004 0.00166 0.00036 0.00202 1.49103 D11 0.37531 0.00001 -0.00107 -0.00003 -0.00110 0.37421 D12 -1.26456 -0.00003 -0.00450 -0.00073 -0.00523 -1.26979 D13 -0.60810 0.00010 0.00677 0.00103 0.00780 -0.60030 D14 -1.72181 0.00007 0.00404 0.00065 0.00468 -1.71713 D15 2.92151 0.00003 0.00061 -0.00006 0.00055 2.92206 D16 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D17 -1.11371 -0.00003 -0.00272 -0.00039 -0.00311 -1.11682 D18 -3.08183 0.00003 -0.00354 0.00048 -0.00306 -3.08489 D19 0.60810 -0.00010 -0.00677 -0.00103 -0.00780 0.60030 D20 -0.67769 -0.00002 -0.00287 -0.00054 -0.00341 -0.68110 D21 -1.48902 -0.00004 -0.00166 -0.00036 -0.00202 -1.49103 D22 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D23 -1.96812 0.00006 -0.00081 0.00087 0.00006 -1.96806 D24 1.72181 -0.00007 -0.00404 -0.00065 -0.00468 1.71713 D25 0.43602 0.00002 -0.00014 -0.00016 -0.00029 0.43572 D26 -0.37531 -0.00001 0.00107 0.00003 0.00110 -0.37421 D27 1.63986 0.00004 0.00344 0.00070 0.00414 1.64400 D28 -0.32825 0.00009 0.00262 0.00157 0.00419 -0.32406 D29 -2.92151 -0.00003 -0.00061 0.00006 -0.00055 -2.92206 D30 2.07588 0.00005 0.00329 0.00055 0.00384 2.07972 D31 1.26456 0.00003 0.00450 0.00073 0.00523 1.26979 D32 2.24327 0.00004 0.00019 -0.00021 -0.00002 2.24325 D33 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D34 -2.01996 0.00002 0.00010 -0.00010 0.00000 -2.01997 D35 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D36 -2.24327 -0.00004 -0.00019 0.00021 0.00002 -2.24325 D37 2.01996 -0.00002 -0.00010 0.00010 0.00000 2.01997 D38 -2.01996 0.00002 0.00009 -0.00010 -0.00002 -2.01997 D39 2.01996 -0.00002 -0.00009 0.00010 0.00002 2.01997 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D42 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D43 1.11367 0.00003 0.00275 0.00039 0.00314 1.11681 D44 -1.63989 -0.00004 -0.00340 -0.00070 -0.00411 -1.64400 D45 0.37531 0.00001 -0.00105 -0.00003 -0.00109 0.37422 D46 1.48898 0.00004 0.00169 0.00036 0.00205 1.49103 D47 -1.26458 -0.00003 -0.00446 -0.00073 -0.00520 -1.26978 D48 -0.43603 -0.00002 0.00016 0.00016 0.00031 -0.43571 D49 0.67765 0.00002 0.00290 0.00055 0.00345 0.68109 D50 -2.07592 -0.00005 -0.00325 -0.00055 -0.00380 -2.07972 D51 -1.72180 0.00007 0.00404 0.00065 0.00468 -1.71712 D52 -0.60813 0.00010 0.00678 0.00104 0.00781 -0.60032 D53 2.92149 0.00003 0.00062 -0.00006 0.00057 2.92206 D54 1.96816 -0.00006 0.00080 -0.00087 -0.00007 1.96809 D55 3.08184 -0.00003 0.00354 -0.00048 0.00306 3.08490 D56 0.32827 -0.00010 -0.00261 -0.00158 -0.00419 0.32409 D57 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D58 -0.37531 -0.00001 0.00105 0.00003 0.00109 -0.37422 D59 1.72180 -0.00007 -0.00404 -0.00065 -0.00468 1.71712 D60 -1.96816 0.00006 -0.00080 0.00087 0.00007 -1.96809 D61 0.43603 0.00002 -0.00016 -0.00016 -0.00031 0.43571 D62 -1.11367 -0.00003 -0.00275 -0.00039 -0.00314 -1.11681 D63 -1.48898 -0.00004 -0.00169 -0.00036 -0.00205 -1.49103 D64 0.60813 -0.00010 -0.00678 -0.00104 -0.00781 0.60032 D65 -3.08184 0.00003 -0.00354 0.00048 -0.00306 -3.08490 D66 -0.67765 -0.00002 -0.00290 -0.00055 -0.00345 -0.68109 D67 1.63989 0.00004 0.00340 0.00070 0.00411 1.64400 D68 1.26458 0.00003 0.00446 0.00073 0.00520 1.26978 D69 -2.92149 -0.00003 -0.00062 0.00006 -0.00057 -2.92206 D70 -0.32827 0.00010 0.00261 0.00158 0.00419 -0.32409 D71 2.07592 0.00005 0.00325 0.00055 0.00380 2.07972 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005784 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-3.080472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176325 1.100385 1.220098 2 6 0 0.411801 1.428168 0.000000 3 6 0 -0.176325 1.100385 -1.220098 4 6 0 -0.176319 -1.100382 -1.220091 5 6 0 0.411815 -1.428181 0.000000 6 6 0 -0.176319 -1.100382 1.220091 7 1 0 0.344150 1.329171 2.146589 8 1 0 1.486950 1.614227 0.000000 9 1 0 1.486964 -1.614241 0.000000 10 1 0 -1.260186 -1.111792 1.300202 11 1 0 0.344139 -1.329176 2.146591 12 1 0 -1.260191 1.111796 1.300228 13 1 0 0.344150 1.329171 -2.146589 14 1 0 -1.260191 1.111796 -1.300228 15 1 0 -1.260186 -1.111792 -1.300202 16 1 0 0.344139 -1.329176 -2.146591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393547 0.000000 3 C 2.440196 1.393547 0.000000 4 C 3.286015 2.868461 2.200766 0.000000 5 C 2.868482 2.856348 2.868482 1.393548 0.000000 6 C 2.200766 2.868461 3.286015 2.440183 1.393548 7 H 1.087025 2.149935 3.414355 4.184274 3.495055 8 H 2.125831 1.091130 2.125831 3.409426 3.226788 9 H 3.409452 3.226798 3.409452 2.125837 1.091130 10 H 2.464730 3.307183 3.524257 2.743497 2.141545 11 H 2.651799 3.495050 4.184285 3.414348 2.149939 12 H 1.086884 2.141551 2.743526 3.524275 3.307216 13 H 3.414355 2.149935 1.087025 2.651794 3.495055 14 H 2.743526 2.141551 1.086884 2.464737 3.307216 15 H 3.524257 3.307183 2.464730 1.086883 2.141545 16 H 4.184285 3.495050 2.651799 1.087026 2.149939 6 7 8 9 10 6 C 0.000000 7 H 2.651794 0.000000 8 H 3.409426 2.448488 0.000000 9 H 2.125837 3.818055 3.228468 0.000000 10 H 1.086883 3.041145 4.082703 3.080554 0.000000 11 H 1.087026 2.658347 3.818049 2.448503 1.826879 12 H 2.464737 1.826880 3.080554 4.082736 2.223587 13 H 4.184274 4.293178 2.448488 3.818055 4.518026 14 H 3.524275 3.808111 3.080554 4.082736 3.421488 15 H 2.743497 4.518026 4.082703 3.080554 2.600404 16 H 3.414348 5.049575 3.818049 2.448503 3.808083 11 12 13 14 15 11 H 0.000000 12 H 3.041143 0.000000 13 H 5.049575 3.808111 0.000000 14 H 4.518050 2.600456 1.826880 0.000000 15 H 3.808083 3.421488 3.041145 2.223587 0.000000 16 H 4.293182 4.518050 2.658347 3.041143 1.826879 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176750 -1.100387 1.220098 2 6 0 -0.411377 -1.428168 0.000000 3 6 0 0.176750 -1.100387 -1.220098 4 6 0 0.176750 1.100380 -1.220091 5 6 0 -0.411382 1.428181 0.000000 6 6 0 0.176750 1.100380 1.220091 7 1 0 -0.343726 -1.329171 2.146589 8 1 0 -1.486527 -1.614224 0.000000 9 1 0 -1.486531 1.614244 0.000000 10 1 0 1.260617 1.111787 1.300202 11 1 0 -0.343706 1.329176 2.146591 12 1 0 1.260616 -1.111801 1.300228 13 1 0 -0.343726 -1.329171 -2.146589 14 1 0 1.260616 -1.111801 -1.300228 15 1 0 1.260617 1.111787 -1.300202 16 1 0 -0.343706 1.329176 -2.146591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433940 3.5760730 2.2839378 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2484249284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543088877 A.U. after 8 cycles Convg = 0.1068D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031866 0.000333423 -0.000040774 2 6 0.000018183 -0.000228375 0.000000000 3 6 -0.000031866 0.000333423 0.000040774 4 6 -0.000031884 -0.000335747 0.000040076 5 6 0.000017135 0.000232230 0.000000000 6 6 -0.000031884 -0.000335747 -0.000040076 7 1 0.000036348 -0.000146970 0.000043684 8 1 -0.000003734 0.000083394 0.000000000 9 1 -0.000003774 -0.000083931 0.000000000 10 1 -0.000011532 0.000029638 -0.000003365 11 1 0.000036450 0.000147503 0.000043561 12 1 -0.000011419 -0.000029505 -0.000003777 13 1 0.000036348 -0.000146970 -0.000043684 14 1 -0.000011419 -0.000029505 0.000003777 15 1 -0.000011532 0.000029638 0.000003365 16 1 0.000036450 0.000147503 -0.000043561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335747 RMS 0.000119272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063443 RMS 0.000024078 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.76D-06 DEPred=-3.08D-06 R= 2.52D+00 SS= 1.41D+00 RLast= 3.71D-02 DXNew= 8.4853D-01 1.1143D-01 Trust test= 2.52D+00 RLast= 3.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00463 0.01685 0.02328 0.02796 0.03447 Eigenvalues --- 0.03659 0.03736 0.04173 0.04259 0.05073 Eigenvalues --- 0.05166 0.05177 0.05235 0.05788 0.05913 Eigenvalues --- 0.06360 0.07403 0.10489 0.11755 0.12422 Eigenvalues --- 0.13206 0.13295 0.14815 0.14987 0.15381 Eigenvalues --- 0.15500 0.15903 0.16421 0.28825 0.28928 Eigenvalues --- 0.28940 0.29625 0.30581 0.31519 0.31948 Eigenvalues --- 0.32442 0.36437 0.37528 0.38977 0.43138 Eigenvalues --- 0.47475 0.53846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.02667078D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28698 -2.12538 1.75375 -1.01602 0.10067 Iteration 1 RMS(Cart)= 0.00062749 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000252 ClnCor: largest displacement from symmetrization is 7.48D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63342 -0.00002 -0.00008 -0.00015 -0.00023 2.63319 R2 4.15885 0.00006 0.00412 0.00111 0.00522 4.16407 R3 2.05418 0.00002 -0.00021 0.00015 -0.00006 2.05412 R4 4.65766 0.00002 0.00118 0.00074 0.00193 4.65959 R5 5.01117 -0.00001 0.00245 0.00047 0.00292 5.01409 R6 2.05391 0.00000 -0.00008 0.00003 -0.00006 2.05386 R7 2.63342 -0.00002 -0.00008 -0.00015 -0.00023 2.63319 R8 5.39772 0.00003 0.00093 0.00014 0.00107 5.39878 R9 2.06194 0.00001 0.00012 -0.00009 0.00003 2.06196 R10 4.15885 0.00006 0.00412 0.00111 0.00522 4.16407 R11 2.05418 0.00002 -0.00021 0.00015 -0.00006 2.05412 R12 2.05391 0.00000 -0.00008 0.00003 -0.00006 2.05386 R13 4.65766 0.00002 0.00118 0.00074 0.00193 4.65959 R14 5.01117 -0.00001 0.00245 0.00047 0.00292 5.01409 R15 2.63342 -0.00002 -0.00008 -0.00015 -0.00023 2.63319 R16 5.01116 -0.00001 0.00248 0.00047 0.00294 5.01411 R17 4.65768 0.00002 0.00117 0.00074 0.00191 4.65959 R18 2.05391 0.00000 -0.00008 0.00003 -0.00006 2.05386 R19 2.05418 0.00002 -0.00021 0.00015 -0.00007 2.05412 R20 2.63342 -0.00002 -0.00008 -0.00015 -0.00023 2.63319 R21 2.06194 0.00001 0.00012 -0.00009 0.00003 2.06196 R22 5.01116 -0.00001 0.00248 0.00047 0.00294 5.01411 R23 2.05391 0.00000 -0.00008 0.00003 -0.00006 2.05386 R24 2.05418 0.00002 -0.00021 0.00015 -0.00007 2.05412 R25 4.65768 0.00002 0.00117 0.00074 0.00191 4.65959 A1 1.80823 -0.00001 -0.00061 -0.00017 -0.00079 1.80745 A2 2.08823 0.00003 0.00002 0.00033 0.00035 2.08858 A3 2.00993 -0.00001 -0.00081 -0.00009 -0.00090 2.00903 A4 2.02480 0.00000 -0.00085 -0.00011 -0.00096 2.02384 A5 2.07481 0.00000 -0.00003 0.00029 0.00026 2.07507 A6 1.95170 -0.00005 -0.00023 -0.00052 -0.00075 1.95095 A7 1.37053 -0.00006 -0.00051 -0.00041 -0.00092 1.36961 A8 1.99592 0.00001 0.00142 -0.00027 0.00115 1.99707 A9 0.72672 0.00000 -0.00002 -0.00012 -0.00014 0.72658 A10 1.12464 -0.00002 -0.00121 -0.00007 -0.00129 1.12335 A11 1.75136 -0.00001 -0.00095 -0.00026 -0.00120 1.75016 A12 2.13308 0.00001 0.00058 0.00003 0.00061 2.13369 A13 1.33336 0.00001 0.00061 0.00017 0.00079 1.33415 A14 2.04425 0.00000 0.00016 0.00009 0.00026 2.04451 A15 1.33336 0.00001 0.00061 0.00017 0.00079 1.33415 A16 2.04425 0.00000 0.00016 0.00009 0.00026 2.04451 A17 1.74215 0.00001 0.00137 0.00017 0.00154 1.74369 A18 1.80823 -0.00001 -0.00061 -0.00017 -0.00079 1.80745 A19 2.08823 0.00003 0.00002 0.00033 0.00035 2.08858 A20 2.07481 0.00000 -0.00003 0.00029 0.00026 2.07507 A21 2.00993 -0.00001 -0.00081 -0.00009 -0.00090 2.00903 A22 2.02480 0.00000 -0.00085 -0.00011 -0.00096 2.02384 A23 1.99592 0.00001 0.00142 -0.00027 0.00115 1.99707 A24 1.95170 -0.00005 -0.00023 -0.00052 -0.00075 1.95095 A25 1.37053 -0.00006 -0.00051 -0.00041 -0.00092 1.36961 A26 1.12464 -0.00002 -0.00121 -0.00007 -0.00129 1.12335 A27 1.75136 -0.00001 -0.00095 -0.00026 -0.00120 1.75016 A28 0.72672 0.00000 -0.00002 -0.00012 -0.00014 0.72658 A29 1.80825 -0.00001 -0.00062 -0.00018 -0.00079 1.80746 A30 2.02481 0.00000 -0.00086 -0.00011 -0.00097 2.02384 A31 2.00996 -0.00001 -0.00081 -0.00009 -0.00091 2.00905 A32 2.07480 0.00000 -0.00003 0.00029 0.00027 2.07506 A33 2.08824 0.00003 0.00003 0.00033 0.00036 2.08859 A34 0.72672 0.00000 -0.00002 -0.00012 -0.00014 0.72658 A35 1.75137 -0.00001 -0.00094 -0.00026 -0.00119 1.75017 A36 1.37054 -0.00006 -0.00052 -0.00041 -0.00093 1.36961 A37 1.12464 -0.00001 -0.00121 -0.00007 -0.00128 1.12335 A38 1.95169 -0.00005 -0.00025 -0.00051 -0.00076 1.95093 A39 1.99592 0.00001 0.00142 -0.00027 0.00115 1.99707 A40 1.33334 0.00001 0.00062 0.00018 0.00079 1.33414 A41 1.33334 0.00001 0.00062 0.00018 0.00079 1.33414 A42 1.74216 0.00001 0.00136 0.00017 0.00153 1.74369 A43 2.13306 0.00001 0.00058 0.00003 0.00062 2.13367 A44 2.04426 0.00000 0.00016 0.00009 0.00026 2.04452 A45 2.04426 0.00000 0.00016 0.00009 0.00026 2.04452 A46 1.80825 -0.00001 -0.00062 -0.00018 -0.00079 1.80746 A47 2.02481 0.00000 -0.00086 -0.00011 -0.00097 2.02384 A48 2.07480 0.00000 -0.00003 0.00029 0.00027 2.07506 A49 2.08824 0.00003 0.00003 0.00033 0.00036 2.08859 A50 2.00996 -0.00001 -0.00081 -0.00009 -0.00091 2.00905 A51 1.75137 -0.00001 -0.00094 -0.00026 -0.00119 1.75017 A52 1.37054 -0.00006 -0.00052 -0.00041 -0.00093 1.36961 A53 0.72672 0.00000 -0.00002 -0.00012 -0.00014 0.72658 A54 1.99592 0.00001 0.00142 -0.00027 0.00115 1.99707 A55 1.12464 -0.00001 -0.00121 -0.00007 -0.00128 1.12335 A56 1.95169 -0.00005 -0.00025 -0.00051 -0.00076 1.95093 D1 1.11682 0.00001 0.00097 0.00036 0.00132 1.11815 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64400 -0.00001 -0.00184 -0.00026 -0.00210 -1.64610 D4 3.08489 -0.00004 -0.00034 -0.00008 -0.00042 3.08447 D5 1.96806 -0.00005 -0.00131 -0.00044 -0.00175 1.96631 D6 0.32406 -0.00006 -0.00315 -0.00070 -0.00385 0.32022 D7 0.68110 0.00001 0.00114 0.00051 0.00165 0.68275 D8 -0.43572 0.00000 0.00017 0.00015 0.00032 -0.43540 D9 -2.07972 -0.00001 -0.00166 -0.00011 -0.00177 -2.08150 D10 1.49103 0.00001 0.00079 0.00033 0.00111 1.49214 D11 0.37421 0.00001 -0.00019 -0.00003 -0.00022 0.37399 D12 -1.26979 -0.00001 -0.00202 -0.00029 -0.00231 -1.27210 D13 -0.60030 0.00003 0.00295 0.00054 0.00349 -0.59682 D14 -1.71713 0.00002 0.00198 0.00018 0.00216 -1.71497 D15 2.92206 0.00001 0.00014 -0.00008 0.00006 2.92212 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -1.11682 -0.00001 -0.00097 -0.00036 -0.00132 -1.11815 D18 -3.08489 0.00004 0.00034 0.00008 0.00042 -3.08447 D19 0.60030 -0.00003 -0.00295 -0.00054 -0.00349 0.59682 D20 -0.68110 -0.00001 -0.00114 -0.00051 -0.00165 -0.68275 D21 -1.49103 -0.00001 -0.00079 -0.00033 -0.00111 -1.49214 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96806 0.00005 0.00131 0.00044 0.00175 -1.96631 D24 1.71713 -0.00002 -0.00198 -0.00018 -0.00216 1.71497 D25 0.43572 0.00000 -0.00017 -0.00015 -0.00032 0.43540 D26 -0.37421 -0.00001 0.00019 0.00003 0.00022 -0.37399 D27 1.64400 0.00001 0.00184 0.00026 0.00210 1.64610 D28 -0.32406 0.00006 0.00315 0.00070 0.00385 -0.32022 D29 -2.92206 -0.00001 -0.00014 0.00008 -0.00006 -2.92212 D30 2.07972 0.00001 0.00166 0.00011 0.00177 2.08150 D31 1.26979 0.00001 0.00202 0.00029 0.00231 1.27210 D32 2.24325 0.00000 0.00006 -0.00014 -0.00009 2.24316 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -2.01997 0.00000 0.00003 -0.00007 -0.00004 -2.02001 D35 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -2.24325 0.00000 -0.00006 0.00014 0.00009 -2.24316 D37 2.01997 0.00000 -0.00003 0.00007 0.00004 2.02001 D38 -2.01997 0.00000 0.00003 -0.00007 -0.00005 -2.02002 D39 2.01997 0.00000 -0.00003 0.00007 0.00005 2.02002 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11681 0.00001 0.00098 0.00036 0.00134 1.11815 D44 -1.64400 -0.00001 -0.00183 -0.00026 -0.00209 -1.64609 D45 0.37422 0.00001 -0.00019 -0.00003 -0.00022 0.37401 D46 1.49103 0.00001 0.00080 0.00033 0.00112 1.49215 D47 -1.26978 -0.00001 -0.00202 -0.00029 -0.00231 -1.27209 D48 -0.43571 0.00000 0.00018 0.00015 0.00032 -0.43539 D49 0.68109 0.00001 0.00116 0.00051 0.00166 0.68276 D50 -2.07972 -0.00001 -0.00166 -0.00011 -0.00177 -2.08148 D51 -1.71712 0.00002 0.00197 0.00018 0.00216 -1.71497 D52 -0.60032 0.00003 0.00296 0.00054 0.00350 -0.59682 D53 2.92206 0.00001 0.00014 -0.00008 0.00007 2.92213 D54 1.96809 -0.00005 -0.00133 -0.00044 -0.00177 1.96632 D55 3.08490 -0.00004 -0.00035 -0.00008 -0.00043 3.08447 D56 0.32409 -0.00006 -0.00316 -0.00070 -0.00386 0.32023 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37422 -0.00001 0.00019 0.00003 0.00022 -0.37401 D59 1.71712 -0.00002 -0.00197 -0.00018 -0.00216 1.71497 D60 -1.96809 0.00005 0.00133 0.00044 0.00177 -1.96632 D61 0.43571 0.00000 -0.00018 -0.00015 -0.00032 0.43539 D62 -1.11681 -0.00001 -0.00098 -0.00036 -0.00134 -1.11815 D63 -1.49103 -0.00001 -0.00080 -0.00033 -0.00112 -1.49215 D64 0.60032 -0.00003 -0.00296 -0.00054 -0.00350 0.59682 D65 -3.08490 0.00004 0.00035 0.00008 0.00043 -3.08447 D66 -0.68109 -0.00001 -0.00116 -0.00051 -0.00166 -0.68276 D67 1.64400 0.00001 0.00183 0.00026 0.00209 1.64609 D68 1.26978 0.00001 0.00202 0.00029 0.00231 1.27209 D69 -2.92206 -0.00001 -0.00014 0.00008 -0.00007 -2.92213 D70 -0.32409 0.00006 0.00316 0.00070 0.00386 -0.32023 D71 2.07972 0.00001 0.00166 0.00011 0.00177 2.08148 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003664 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-5.830225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176431 1.101764 1.220199 2 6 0 0.411809 1.428452 0.000000 3 6 0 -0.176431 1.101764 -1.220199 4 6 0 -0.176429 -1.101766 -1.220192 5 6 0 0.411820 -1.428461 0.000000 6 6 0 -0.176429 -1.101766 1.220192 7 1 0 0.344510 1.329390 2.146674 8 1 0 1.486685 1.616166 0.000000 9 1 0 1.486697 -1.616172 0.000000 10 1 0 -1.260307 -1.111553 1.299962 11 1 0 0.344494 -1.329387 2.146679 12 1 0 -1.260307 1.111548 1.299989 13 1 0 0.344510 1.329390 -2.146674 14 1 0 -1.260307 1.111548 -1.299989 15 1 0 -1.260307 -1.111553 -1.299962 16 1 0 0.344494 -1.329387 -2.146679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393426 0.000000 3 C 2.440397 1.393426 0.000000 4 C 3.288016 2.869999 2.203530 0.000000 5 C 2.870011 2.856913 2.870011 1.393426 0.000000 6 C 2.203530 2.869999 3.288016 2.440384 1.393426 7 H 1.086991 2.150012 3.414531 4.185414 3.495495 8 H 2.125899 1.091144 2.125899 3.412034 3.228791 9 H 3.412046 3.228796 3.412046 2.125905 1.091144 10 H 2.465750 3.307189 3.524879 2.743367 2.141575 11 H 2.653342 3.495488 4.185418 3.414527 2.150018 12 H 1.086853 2.141582 2.743397 3.524892 3.307209 13 H 3.414531 2.150012 1.086991 2.653350 3.495495 14 H 2.743397 2.141582 1.086853 2.465749 3.307209 15 H 3.524879 3.307189 2.465750 1.086854 2.141575 16 H 4.185418 3.495488 2.653342 1.086991 2.150018 6 7 8 9 10 6 C 0.000000 7 H 2.653350 0.000000 8 H 3.412034 2.448472 0.000000 9 H 2.125905 3.819574 3.232339 0.000000 10 H 1.086854 3.041474 4.083665 3.080677 0.000000 11 H 1.086991 2.658777 3.819570 2.448490 1.827503 12 H 2.465749 1.827503 3.080678 4.083682 2.223101 13 H 4.185414 4.293349 2.448472 3.819574 4.518068 14 H 3.524892 3.808199 3.080678 4.083682 3.420807 15 H 2.743367 4.518068 4.083665 3.080677 2.599924 16 H 3.414527 5.049948 3.819570 2.448490 3.808171 11 12 13 14 15 11 H 0.000000 12 H 3.041452 0.000000 13 H 5.049948 3.808199 0.000000 14 H 4.518082 2.599978 1.827503 0.000000 15 H 3.808171 3.420807 3.041474 2.223101 0.000000 16 H 4.293358 4.518082 2.658777 3.041452 1.827503 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176813 -1.101766 1.220199 2 6 0 -0.411427 -1.428453 0.000000 3 6 0 0.176813 -1.101766 -1.220199 4 6 0 0.176813 1.101764 -1.220192 5 6 0 -0.411437 1.428460 0.000000 6 6 0 0.176813 1.101764 1.220192 7 1 0 -0.344128 -1.329392 2.146674 8 1 0 -1.486303 -1.616167 0.000000 9 1 0 -1.486313 1.616172 0.000000 10 1 0 1.260691 1.111550 1.299962 11 1 0 -0.344110 1.329385 2.146679 12 1 0 1.260689 -1.111551 1.299989 13 1 0 -0.344128 -1.329392 -2.146674 14 1 0 1.260689 -1.111551 -1.299989 15 1 0 1.260691 1.111550 -1.299962 16 1 0 -0.344110 1.329385 -2.146679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428697 3.5715038 2.2819894 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1959939207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543091498 A.U. after 7 cycles Convg = 0.4059D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011364 0.000176902 -0.000121062 2 6 0.000009769 -0.000065119 0.000000000 3 6 0.000011364 0.000176902 0.000121062 4 6 0.000011234 -0.000177814 0.000120333 5 6 0.000009274 0.000067117 0.000000000 6 6 0.000011234 -0.000177814 -0.000120333 7 1 -0.000018496 -0.000089075 0.000049423 8 1 -0.000007366 0.000001403 0.000000000 9 1 -0.000007417 -0.000001544 0.000000000 10 1 0.000006037 -0.000015995 0.000044218 11 1 -0.000018171 0.000088756 0.000049266 12 1 0.000005903 0.000016297 0.000043782 13 1 -0.000018496 -0.000089075 -0.000049423 14 1 0.000005903 0.000016297 -0.000043782 15 1 0.000006037 -0.000015995 -0.000044218 16 1 -0.000018171 0.000088756 -0.000049266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177814 RMS 0.000071485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051217 RMS 0.000018605 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.62D-06 DEPred=-5.83D-07 R= 4.49D+00 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.7066D-02 Trust test= 4.49D+00 RLast= 1.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00413 0.01422 0.02326 0.02796 0.02965 Eigenvalues --- 0.03662 0.03733 0.03755 0.04172 0.04262 Eigenvalues --- 0.05068 0.05162 0.05236 0.05595 0.05795 Eigenvalues --- 0.06354 0.07411 0.10445 0.11751 0.12429 Eigenvalues --- 0.12952 0.13305 0.14820 0.14994 0.15382 Eigenvalues --- 0.15501 0.16417 0.16459 0.28674 0.28839 Eigenvalues --- 0.28947 0.29639 0.30116 0.30587 0.31964 Eigenvalues --- 0.32458 0.36437 0.36753 0.38975 0.43136 Eigenvalues --- 0.47483 0.53461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.23170827D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.87531 -3.33835 2.11142 -1.14424 0.49586 Iteration 1 RMS(Cart)= 0.00048319 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 2.77D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63319 -0.00003 -0.00030 0.00004 -0.00026 2.63293 R2 4.16407 0.00004 0.00359 0.00052 0.00411 4.16818 R3 2.05412 0.00001 -0.00005 0.00005 -0.00001 2.05411 R4 4.65959 0.00003 0.00202 0.00053 0.00255 4.66214 R5 5.01409 -0.00001 0.00063 0.00037 0.00100 5.01509 R6 2.05386 0.00000 -0.00015 0.00012 -0.00003 2.05382 R7 2.63319 -0.00003 -0.00030 0.00004 -0.00026 2.63293 R8 5.39878 0.00001 0.00141 0.00004 0.00146 5.40024 R9 2.06196 -0.00001 -0.00021 0.00015 -0.00005 2.06191 R10 4.16407 0.00004 0.00359 0.00052 0.00411 4.16818 R11 2.05412 0.00001 -0.00005 0.00005 -0.00001 2.05411 R12 2.05386 0.00000 -0.00015 0.00012 -0.00003 2.05382 R13 4.65959 0.00003 0.00202 0.00053 0.00255 4.66214 R14 5.01409 -0.00001 0.00063 0.00037 0.00100 5.01509 R15 2.63319 -0.00003 -0.00030 0.00004 -0.00026 2.63293 R16 5.01411 -0.00001 0.00064 0.00036 0.00100 5.01511 R17 4.65959 0.00003 0.00201 0.00053 0.00254 4.66213 R18 2.05386 0.00000 -0.00015 0.00012 -0.00003 2.05382 R19 2.05412 0.00001 -0.00006 0.00005 -0.00001 2.05411 R20 2.63319 -0.00003 -0.00030 0.00004 -0.00026 2.63293 R21 2.06196 -0.00001 -0.00021 0.00015 -0.00005 2.06191 R22 5.01411 -0.00001 0.00064 0.00036 0.00100 5.01511 R23 2.05386 0.00000 -0.00015 0.00012 -0.00003 2.05382 R24 2.05412 0.00001 -0.00006 0.00005 -0.00001 2.05411 R25 4.65959 0.00003 0.00201 0.00053 0.00254 4.66213 A1 1.80745 0.00000 -0.00039 -0.00010 -0.00049 1.80696 A2 2.08858 0.00004 0.00067 0.00012 0.00079 2.08937 A3 2.00903 0.00000 -0.00031 -0.00008 -0.00038 2.00865 A4 2.02384 0.00001 -0.00037 -0.00008 -0.00045 2.02339 A5 2.07507 0.00002 0.00056 0.00006 0.00061 2.07569 A6 1.95095 -0.00005 -0.00159 -0.00013 -0.00172 1.94923 A7 1.36961 -0.00004 -0.00166 -0.00007 -0.00172 1.36789 A8 1.99707 -0.00004 0.00009 -0.00009 0.00000 1.99707 A9 0.72658 -0.00001 -0.00019 -0.00006 -0.00025 0.72632 A10 1.12335 0.00000 -0.00038 0.00003 -0.00035 1.12301 A11 1.75016 -0.00002 -0.00063 -0.00004 -0.00067 1.74949 A12 2.13369 0.00000 0.00007 0.00008 0.00014 2.13384 A13 1.33415 0.00000 0.00039 0.00010 0.00049 1.33464 A14 2.04451 0.00000 0.00027 -0.00004 0.00021 2.04472 A15 1.33415 0.00000 0.00039 0.00010 0.00049 1.33464 A16 2.04451 0.00000 0.00027 -0.00004 0.00021 2.04472 A17 1.74369 0.00000 0.00076 -0.00023 0.00053 1.74422 A18 1.80745 0.00000 -0.00039 -0.00010 -0.00049 1.80696 A19 2.08858 0.00004 0.00067 0.00012 0.00079 2.08937 A20 2.07507 0.00002 0.00056 0.00006 0.00061 2.07569 A21 2.00903 0.00000 -0.00031 -0.00008 -0.00038 2.00865 A22 2.02384 0.00001 -0.00037 -0.00008 -0.00045 2.02339 A23 1.99707 -0.00004 0.00009 -0.00009 0.00000 1.99707 A24 1.95095 -0.00005 -0.00159 -0.00013 -0.00172 1.94923 A25 1.36961 -0.00004 -0.00166 -0.00007 -0.00172 1.36789 A26 1.12335 0.00000 -0.00038 0.00003 -0.00035 1.12301 A27 1.75016 -0.00002 -0.00063 -0.00004 -0.00067 1.74949 A28 0.72658 -0.00001 -0.00019 -0.00006 -0.00025 0.72632 A29 1.80746 0.00000 -0.00040 -0.00010 -0.00050 1.80696 A30 2.02384 0.00001 -0.00038 -0.00008 -0.00046 2.02338 A31 2.00905 0.00000 -0.00032 -0.00008 -0.00039 2.00866 A32 2.07506 0.00002 0.00056 0.00006 0.00062 2.07568 A33 2.08859 0.00004 0.00067 0.00012 0.00079 2.08938 A34 0.72658 -0.00001 -0.00019 -0.00006 -0.00025 0.72632 A35 1.75017 -0.00002 -0.00063 -0.00004 -0.00067 1.74950 A36 1.36961 -0.00004 -0.00166 -0.00007 -0.00172 1.36788 A37 1.12335 0.00000 -0.00038 0.00003 -0.00034 1.12301 A38 1.95093 -0.00005 -0.00159 -0.00012 -0.00171 1.94921 A39 1.99707 -0.00004 0.00009 -0.00009 0.00000 1.99707 A40 1.33414 0.00000 0.00040 0.00010 0.00050 1.33464 A41 1.33414 0.00000 0.00040 0.00010 0.00050 1.33464 A42 1.74369 0.00000 0.00076 -0.00023 0.00053 1.74422 A43 2.13367 0.00000 0.00008 0.00008 0.00015 2.13383 A44 2.04452 0.00000 0.00027 -0.00005 0.00021 2.04473 A45 2.04452 0.00000 0.00027 -0.00005 0.00021 2.04473 A46 1.80746 0.00000 -0.00040 -0.00010 -0.00050 1.80696 A47 2.02384 0.00001 -0.00038 -0.00008 -0.00046 2.02338 A48 2.07506 0.00002 0.00056 0.00006 0.00062 2.07568 A49 2.08859 0.00004 0.00067 0.00012 0.00079 2.08938 A50 2.00905 0.00000 -0.00032 -0.00008 -0.00039 2.00866 A51 1.75017 -0.00002 -0.00063 -0.00004 -0.00067 1.74950 A52 1.36961 -0.00004 -0.00166 -0.00007 -0.00172 1.36788 A53 0.72658 -0.00001 -0.00019 -0.00006 -0.00025 0.72632 A54 1.99707 -0.00004 0.00009 -0.00009 0.00000 1.99707 A55 1.12335 0.00000 -0.00038 0.00003 -0.00034 1.12301 A56 1.95093 -0.00005 -0.00159 -0.00012 -0.00171 1.94921 D1 1.11815 0.00001 0.00080 0.00016 0.00096 1.11911 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64610 0.00000 -0.00101 0.00020 -0.00081 -1.64691 D4 3.08447 -0.00002 -0.00112 0.00005 -0.00107 3.08340 D5 1.96631 -0.00002 -0.00192 -0.00012 -0.00203 1.96428 D6 0.32022 -0.00002 -0.00292 0.00009 -0.00284 0.31738 D7 0.68275 0.00001 0.00119 0.00022 0.00141 0.68416 D8 -0.43540 0.00001 0.00039 0.00006 0.00045 -0.43495 D9 -2.08150 0.00001 -0.00062 0.00026 -0.00036 -2.08186 D10 1.49214 0.00001 0.00083 0.00012 0.00096 1.49310 D11 0.37399 0.00000 0.00004 -0.00004 -0.00001 0.37398 D12 -1.27210 0.00000 -0.00097 0.00016 -0.00081 -1.27292 D13 -0.59682 0.00001 0.00159 0.00019 0.00179 -0.59503 D14 -1.71497 0.00000 0.00079 0.00003 0.00083 -1.71414 D15 2.92212 0.00000 -0.00021 0.00024 0.00002 2.92214 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -1.11815 -0.00001 -0.00080 -0.00016 -0.00096 -1.11911 D18 -3.08447 0.00002 0.00112 -0.00005 0.00107 -3.08340 D19 0.59682 -0.00001 -0.00159 -0.00019 -0.00179 0.59503 D20 -0.68275 -0.00001 -0.00119 -0.00022 -0.00141 -0.68416 D21 -1.49214 -0.00001 -0.00083 -0.00012 -0.00096 -1.49310 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96631 0.00002 0.00192 0.00012 0.00203 -1.96428 D24 1.71497 0.00000 -0.00079 -0.00003 -0.00083 1.71414 D25 0.43540 -0.00001 -0.00039 -0.00006 -0.00045 0.43495 D26 -0.37399 0.00000 -0.00004 0.00004 0.00001 -0.37398 D27 1.64610 0.00000 0.00101 -0.00020 0.00081 1.64691 D28 -0.32022 0.00002 0.00292 -0.00009 0.00284 -0.31738 D29 -2.92212 0.00000 0.00021 -0.00024 -0.00002 -2.92214 D30 2.08150 -0.00001 0.00062 -0.00026 0.00036 2.08186 D31 1.27210 0.00000 0.00097 -0.00016 0.00081 1.27292 D32 2.24316 0.00000 -0.00032 -0.00001 -0.00032 2.24283 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -2.02001 0.00000 -0.00016 0.00000 -0.00016 -2.02017 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -2.24316 0.00000 0.00032 0.00001 0.00032 -2.24283 D37 2.02001 0.00000 0.00016 0.00000 0.00016 2.02017 D38 -2.02002 0.00000 -0.00016 0.00000 -0.00016 -2.02018 D39 2.02002 0.00000 0.00016 0.00000 0.00016 2.02018 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11815 0.00001 0.00081 0.00016 0.00097 1.11912 D44 -1.64609 0.00000 -0.00101 0.00020 -0.00081 -1.64690 D45 0.37401 0.00000 0.00003 -0.00004 -0.00001 0.37399 D46 1.49215 0.00001 0.00084 0.00012 0.00096 1.49311 D47 -1.27209 0.00000 -0.00098 0.00016 -0.00082 -1.27291 D48 -0.43539 0.00001 0.00039 0.00005 0.00045 -0.43494 D49 0.68276 0.00001 0.00120 0.00022 0.00142 0.68418 D50 -2.08148 0.00001 -0.00062 0.00026 -0.00036 -2.08185 D51 -1.71497 0.00000 0.00079 0.00003 0.00083 -1.71414 D52 -0.59682 0.00001 0.00160 0.00020 0.00180 -0.59502 D53 2.92213 0.00000 -0.00022 0.00024 0.00002 2.92214 D54 1.96632 -0.00002 -0.00193 -0.00011 -0.00205 1.96428 D55 3.08447 -0.00002 -0.00112 0.00005 -0.00107 3.08340 D56 0.32023 -0.00002 -0.00294 0.00009 -0.00285 0.31737 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37401 0.00000 -0.00003 0.00004 0.00001 -0.37399 D59 1.71497 0.00000 -0.00079 -0.00003 -0.00083 1.71414 D60 -1.96632 0.00002 0.00193 0.00011 0.00205 -1.96428 D61 0.43539 -0.00001 -0.00039 -0.00005 -0.00045 0.43494 D62 -1.11815 -0.00001 -0.00081 -0.00016 -0.00097 -1.11912 D63 -1.49215 -0.00001 -0.00084 -0.00012 -0.00096 -1.49311 D64 0.59682 -0.00001 -0.00160 -0.00020 -0.00180 0.59502 D65 -3.08447 0.00002 0.00112 -0.00005 0.00107 -3.08340 D66 -0.68276 -0.00001 -0.00120 -0.00022 -0.00142 -0.68418 D67 1.64609 0.00000 0.00101 -0.00020 0.00081 1.64690 D68 1.27209 0.00000 0.00098 -0.00016 0.00082 1.27291 D69 -2.92213 0.00000 0.00022 -0.00024 -0.00002 -2.92214 D70 -0.32023 0.00002 0.00294 -0.00009 0.00285 -0.31737 D71 2.08148 -0.00001 0.00062 -0.00026 0.00036 2.08185 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002060 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.250468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176496 1.102850 1.220126 2 6 0 0.411954 1.428841 0.000000 3 6 0 -0.176496 1.102850 -1.220126 4 6 0 -0.176498 -1.102856 -1.220123 5 6 0 0.411959 -1.428845 0.000000 6 6 0 -0.176498 -1.102856 1.220123 7 1 0 0.344533 1.328717 2.146979 8 1 0 1.486703 1.617122 0.000000 9 1 0 1.486709 -1.617122 0.000000 10 1 0 -1.260346 -1.111970 1.300145 11 1 0 0.344522 -1.328714 2.146982 12 1 0 -1.260344 1.111963 1.300161 13 1 0 0.344533 1.328717 -2.146979 14 1 0 -1.260344 1.111963 -1.300161 15 1 0 -1.260346 -1.111970 -1.300145 16 1 0 0.344522 -1.328714 -2.146982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440252 1.393288 0.000000 4 C 3.289370 2.871317 2.205706 0.000000 5 C 2.871318 2.857686 2.871318 1.393287 0.000000 6 C 2.205706 2.871317 3.289370 2.440245 1.393287 7 H 1.086988 2.150369 3.414657 4.185856 3.495456 8 H 2.125891 1.091116 2.125891 3.413680 3.230013 9 H 3.413679 3.230014 3.413679 2.125894 1.091116 10 H 2.467097 3.307973 3.525895 2.743458 2.141820 11 H 2.653870 3.495452 4.185855 3.414655 2.150373 12 H 1.086837 2.141824 2.743475 3.525900 3.307978 13 H 3.414657 2.150369 1.086988 2.653881 3.495456 14 H 2.743475 2.141824 1.086837 2.467093 3.307978 15 H 3.525895 3.307973 2.467097 1.086837 2.141820 16 H 4.185855 3.495452 2.653870 1.086988 2.150373 6 7 8 9 10 6 C 0.000000 7 H 2.653881 0.000000 8 H 3.413680 2.448928 0.000000 9 H 2.125894 3.819955 3.234244 0.000000 10 H 1.086837 3.041336 4.084679 3.080888 0.000000 11 H 1.086988 2.657431 3.819955 2.448939 1.827488 12 H 2.467093 1.827488 3.080887 4.084681 2.223933 13 H 4.185856 4.293958 2.448928 3.819955 4.518325 14 H 3.525900 3.808594 3.080887 4.084681 3.421618 15 H 2.743458 4.518325 4.084679 3.080888 2.600291 16 H 3.414655 5.049757 3.819955 2.448939 3.808578 11 12 13 14 15 11 H 0.000000 12 H 3.041316 0.000000 13 H 5.049757 3.808594 0.000000 14 H 4.518328 2.600322 1.827488 0.000000 15 H 3.808578 3.421618 3.041336 2.223933 0.000000 16 H 4.293964 4.518328 2.657431 3.041316 1.827488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176882 -1.102852 1.220126 2 6 0 -0.411568 -1.428843 0.000000 3 6 0 0.176882 -1.102852 -1.220126 4 6 0 0.176882 1.102854 -1.220123 5 6 0 -0.411576 1.428842 0.000000 6 6 0 0.176882 1.102854 1.220123 7 1 0 -0.344147 -1.328720 2.146979 8 1 0 -1.486317 -1.617125 0.000000 9 1 0 -1.486325 1.617119 0.000000 10 1 0 1.260730 1.111969 1.300145 11 1 0 -0.344139 1.328712 2.146982 12 1 0 1.260729 -1.111964 1.300161 13 1 0 -0.344147 -1.328720 -2.146979 14 1 0 1.260729 -1.111964 -1.300161 15 1 0 1.260730 1.111969 -1.300145 16 1 0 -0.344139 1.328712 -2.146982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427409 3.5677507 2.2805148 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1558399312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 64 46 NBsUse= 110 1.00D-06 NBFU= 64 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092707 A.U. after 7 cycles Convg = 0.4971D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000315 0.000044009 -0.000018756 2 6 -0.000005855 -0.000007438 0.000000000 3 6 0.000000315 0.000044009 0.000018756 4 6 0.000000473 -0.000043547 0.000018274 5 6 -0.000006233 0.000007237 0.000000000 6 6 0.000000473 -0.000043547 -0.000018274 7 1 -0.000006199 -0.000010117 0.000007447 8 1 0.000011333 -0.000047046 0.000000000 9 1 0.000011414 0.000047184 0.000000000 10 1 0.000003075 -0.000017245 0.000008716 11 1 -0.000005980 0.000009569 0.000007413 12 1 0.000002985 0.000017362 0.000008482 13 1 -0.000006199 -0.000010117 -0.000007447 14 1 0.000002985 0.000017362 -0.000008482 15 1 0.000003075 -0.000017245 -0.000008716 16 1 -0.000005980 0.000009569 -0.000007413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047184 RMS 0.000018374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020459 RMS 0.000006094 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.21D-06 DEPred=-3.25D-07 R= 3.72D+00 SS= 1.41D+00 RLast= 1.39D-02 DXNew= 8.4853D-01 4.1578D-02 Trust test= 3.72D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00401 0.01312 0.02196 0.02325 0.02797 Eigenvalues --- 0.03571 0.03665 0.03731 0.04171 0.04264 Eigenvalues --- 0.05063 0.05158 0.05235 0.05711 0.05798 Eigenvalues --- 0.06347 0.07415 0.10429 0.11745 0.12431 Eigenvalues --- 0.12565 0.13309 0.14191 0.14825 0.14998 Eigenvalues --- 0.15382 0.15501 0.16413 0.28594 0.28854 Eigenvalues --- 0.28957 0.29649 0.29972 0.30596 0.31978 Eigenvalues --- 0.32470 0.36437 0.36732 0.38974 0.43136 Eigenvalues --- 0.47488 0.54165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.68195821D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37111 -0.64031 0.35190 -0.09456 0.01186 Iteration 1 RMS(Cart)= 0.00013553 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.66D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63293 -0.00001 -0.00005 -0.00001 -0.00006 2.63287 R2 4.16818 0.00001 0.00055 0.00024 0.00079 4.16897 R3 2.05411 0.00000 0.00002 -0.00002 0.00000 2.05411 R4 4.66214 0.00001 0.00046 0.00027 0.00073 4.66287 R5 5.01509 0.00000 0.00001 0.00012 0.00012 5.01521 R6 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05383 R7 2.63293 -0.00001 -0.00005 -0.00001 -0.00006 2.63287 R8 5.40024 -0.00002 0.00005 -0.00013 -0.00008 5.40016 R9 2.06191 0.00000 0.00000 0.00001 0.00000 2.06191 R10 4.16818 0.00001 0.00055 0.00024 0.00079 4.16897 R11 2.05411 0.00000 0.00002 -0.00002 0.00000 2.05411 R12 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05383 R13 4.66214 0.00001 0.00046 0.00027 0.00073 4.66287 R14 5.01509 0.00000 0.00001 0.00012 0.00012 5.01521 R15 2.63293 0.00000 -0.00005 -0.00001 -0.00006 2.63287 R16 5.01511 0.00000 0.00001 0.00011 0.00012 5.01523 R17 4.66213 0.00001 0.00046 0.00028 0.00073 4.66287 R18 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05383 R19 2.05411 0.00000 0.00002 -0.00002 0.00000 2.05411 R20 2.63293 0.00000 -0.00005 -0.00001 -0.00006 2.63287 R21 2.06191 0.00000 0.00000 0.00001 0.00000 2.06191 R22 5.01511 0.00000 0.00001 0.00011 0.00012 5.01523 R23 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05383 R24 2.05411 0.00000 0.00002 -0.00002 0.00000 2.05411 R25 4.66213 0.00001 0.00046 0.00028 0.00073 4.66287 A1 1.80696 0.00000 -0.00009 -0.00007 -0.00016 1.80679 A2 2.08937 0.00001 0.00020 0.00001 0.00021 2.08958 A3 2.00865 0.00000 -0.00004 -0.00008 -0.00012 2.00853 A4 2.02339 0.00000 -0.00006 -0.00009 -0.00014 2.02324 A5 2.07569 0.00000 0.00016 0.00000 0.00016 2.07585 A6 1.94923 -0.00001 -0.00037 -0.00004 -0.00041 1.94882 A7 1.36789 -0.00001 -0.00033 -0.00005 -0.00038 1.36751 A8 1.99707 -0.00001 -0.00016 0.00005 -0.00010 1.99697 A9 0.72632 0.00000 -0.00006 -0.00002 -0.00008 0.72624 A10 1.12301 0.00001 0.00003 0.00006 0.00009 1.12309 A11 1.74949 0.00000 -0.00008 0.00005 -0.00003 1.74946 A12 2.13384 0.00001 -0.00001 0.00004 0.00004 2.13388 A13 1.33464 0.00000 0.00009 0.00007 0.00016 1.33480 A14 2.04472 0.00000 0.00004 -0.00004 0.00000 2.04472 A15 1.33464 0.00000 0.00009 0.00007 0.00016 1.33480 A16 2.04472 0.00000 0.00004 -0.00004 0.00000 2.04472 A17 1.74422 -0.00001 -0.00003 -0.00024 -0.00027 1.74395 A18 1.80696 0.00000 -0.00009 -0.00007 -0.00016 1.80679 A19 2.08937 0.00001 0.00020 0.00001 0.00021 2.08958 A20 2.07569 0.00000 0.00016 0.00000 0.00016 2.07585 A21 2.00865 0.00000 -0.00004 -0.00008 -0.00012 2.00853 A22 2.02339 0.00000 -0.00006 -0.00009 -0.00014 2.02324 A23 1.99707 -0.00001 -0.00016 0.00005 -0.00010 1.99697 A24 1.94923 -0.00001 -0.00037 -0.00004 -0.00041 1.94882 A25 1.36789 -0.00001 -0.00033 -0.00005 -0.00038 1.36751 A26 1.12301 0.00001 0.00003 0.00006 0.00009 1.12309 A27 1.74949 0.00000 -0.00008 0.00005 -0.00003 1.74946 A28 0.72632 0.00000 -0.00006 -0.00002 -0.00008 0.72624 A29 1.80696 0.00000 -0.00009 -0.00007 -0.00017 1.80679 A30 2.02338 0.00000 -0.00006 -0.00009 -0.00014 2.02324 A31 2.00866 0.00000 -0.00004 -0.00008 -0.00012 2.00854 A32 2.07568 0.00000 0.00016 0.00000 0.00016 2.07584 A33 2.08938 0.00001 0.00020 0.00001 0.00020 2.08959 A34 0.72632 0.00000 -0.00006 -0.00002 -0.00008 0.72624 A35 1.74950 0.00000 -0.00008 0.00005 -0.00003 1.74947 A36 1.36788 -0.00001 -0.00033 -0.00005 -0.00038 1.36750 A37 1.12301 0.00001 0.00003 0.00006 0.00009 1.12310 A38 1.94921 -0.00001 -0.00037 -0.00004 -0.00041 1.94881 A39 1.99707 -0.00001 -0.00016 0.00005 -0.00010 1.99697 A40 1.33464 0.00000 0.00009 0.00007 0.00017 1.33480 A41 1.33464 0.00000 0.00009 0.00007 0.00017 1.33480 A42 1.74422 -0.00001 -0.00003 -0.00024 -0.00027 1.74395 A43 2.13383 0.00001 0.00000 0.00005 0.00004 2.13387 A44 2.04473 0.00000 0.00003 -0.00004 0.00000 2.04473 A45 2.04473 0.00000 0.00003 -0.00004 0.00000 2.04473 A46 1.80696 0.00000 -0.00009 -0.00007 -0.00017 1.80679 A47 2.02338 0.00000 -0.00006 -0.00009 -0.00014 2.02324 A48 2.07568 0.00000 0.00016 0.00000 0.00016 2.07584 A49 2.08938 0.00001 0.00020 0.00001 0.00020 2.08959 A50 2.00866 0.00000 -0.00004 -0.00008 -0.00012 2.00854 A51 1.74950 0.00000 -0.00008 0.00005 -0.00003 1.74947 A52 1.36788 -0.00001 -0.00033 -0.00005 -0.00038 1.36750 A53 0.72632 0.00000 -0.00006 -0.00002 -0.00008 0.72624 A54 1.99707 -0.00001 -0.00016 0.00005 -0.00010 1.99697 A55 1.12301 0.00001 0.00003 0.00006 0.00009 1.12310 A56 1.94921 -0.00001 -0.00037 -0.00004 -0.00041 1.94881 D1 1.11911 0.00001 0.00020 0.00013 0.00033 1.11944 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64691 0.00001 0.00000 0.00023 0.00022 -1.64668 D4 3.08340 0.00000 -0.00015 0.00001 -0.00014 3.08326 D5 1.96428 -0.00001 -0.00035 -0.00012 -0.00047 1.96381 D6 0.31738 0.00000 -0.00035 0.00010 -0.00025 0.31713 D7 0.68416 0.00001 0.00029 0.00017 0.00047 0.68463 D8 -0.43495 0.00000 0.00009 0.00005 0.00014 -0.43481 D9 -2.08186 0.00001 0.00009 0.00027 0.00036 -2.08150 D10 1.49310 0.00000 0.00021 0.00012 0.00032 1.49342 D11 0.37398 0.00000 0.00001 -0.00001 -0.00001 0.37398 D12 -1.27292 0.00001 0.00000 0.00022 0.00022 -1.27270 D13 -0.59503 0.00000 0.00023 0.00014 0.00036 -0.59467 D14 -1.71414 0.00000 0.00003 0.00001 0.00003 -1.71411 D15 2.92214 0.00001 0.00002 0.00023 0.00025 2.92240 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -1.11911 -0.00001 -0.00020 -0.00013 -0.00033 -1.11944 D18 -3.08340 0.00000 0.00015 -0.00001 0.00014 -3.08326 D19 0.59503 0.00000 -0.00023 -0.00014 -0.00036 0.59467 D20 -0.68416 -0.00001 -0.00029 -0.00017 -0.00047 -0.68463 D21 -1.49310 0.00000 -0.00021 -0.00012 -0.00032 -1.49342 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96428 0.00001 0.00035 0.00012 0.00047 -1.96381 D24 1.71414 0.00000 -0.00003 -0.00001 -0.00003 1.71411 D25 0.43495 0.00000 -0.00009 -0.00005 -0.00014 0.43481 D26 -0.37398 0.00000 -0.00001 0.00001 0.00001 -0.37398 D27 1.64691 -0.00001 0.00000 -0.00023 -0.00022 1.64668 D28 -0.31738 0.00000 0.00035 -0.00010 0.00025 -0.31713 D29 -2.92214 -0.00001 -0.00002 -0.00023 -0.00025 -2.92240 D30 2.08186 -0.00001 -0.00009 -0.00027 -0.00036 2.08150 D31 1.27292 -0.00001 0.00000 -0.00022 -0.00022 1.27270 D32 2.24283 0.00001 -0.00010 -0.00002 -0.00012 2.24272 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02017 0.00000 -0.00005 -0.00001 -0.00006 -2.02023 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24283 -0.00001 0.00010 0.00002 0.00012 -2.24272 D37 2.02017 0.00000 0.00005 0.00001 0.00006 2.02023 D38 -2.02018 0.00000 -0.00005 -0.00001 -0.00006 -2.02024 D39 2.02018 0.00000 0.00005 0.00001 0.00006 2.02024 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11912 0.00001 0.00020 0.00013 0.00033 1.11945 D44 -1.64690 0.00001 -0.00001 0.00023 0.00022 -1.64668 D45 0.37399 0.00000 0.00000 -0.00001 -0.00001 0.37398 D46 1.49311 0.00000 0.00021 0.00012 0.00032 1.49343 D47 -1.27291 0.00001 0.00000 0.00022 0.00022 -1.27269 D48 -0.43494 0.00000 0.00009 0.00004 0.00014 -0.43481 D49 0.68418 0.00001 0.00029 0.00017 0.00047 0.68464 D50 -2.08185 0.00001 0.00009 0.00027 0.00036 -2.08149 D51 -1.71414 0.00000 0.00003 0.00001 0.00003 -1.71411 D52 -0.59502 0.00000 0.00023 0.00013 0.00036 -0.59466 D53 2.92214 0.00001 0.00002 0.00023 0.00026 2.92240 D54 1.96428 -0.00001 -0.00035 -0.00012 -0.00047 1.96381 D55 3.08340 0.00000 -0.00015 0.00001 -0.00014 3.08326 D56 0.31737 0.00000 -0.00035 0.00011 -0.00025 0.31713 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37399 0.00000 0.00000 0.00001 0.00001 -0.37398 D59 1.71414 0.00000 -0.00003 -0.00001 -0.00003 1.71411 D60 -1.96428 0.00001 0.00035 0.00012 0.00047 -1.96381 D61 0.43494 0.00000 -0.00009 -0.00004 -0.00014 0.43481 D62 -1.11912 -0.00001 -0.00020 -0.00013 -0.00033 -1.11945 D63 -1.49311 0.00000 -0.00021 -0.00012 -0.00032 -1.49343 D64 0.59502 0.00000 -0.00023 -0.00013 -0.00036 0.59466 D65 -3.08340 0.00000 0.00015 -0.00001 0.00014 -3.08326 D66 -0.68418 -0.00001 -0.00029 -0.00017 -0.00047 -0.68464 D67 1.64690 -0.00001 0.00001 -0.00023 -0.00022 1.64668 D68 1.27291 -0.00001 0.00000 -0.00022 -0.00022 1.27269 D69 -2.92214 -0.00001 -0.00002 -0.00023 -0.00026 -2.92240 D70 -0.31737 0.00000 0.00035 -0.00011 0.00025 -0.31713 D71 2.08185 -0.00001 -0.00009 -0.00027 -0.00036 2.08149 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-7.126362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2057 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4671 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6539 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8577 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2057 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4671 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6539 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6539 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4671 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6539 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4671 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.531 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7123 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0872 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9316 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.928 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6829 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3745 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4237 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6153 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3435 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2386 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.26 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.469 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.154 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.469 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.154 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.9364 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.531 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7123 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.928 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0872 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.9316 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4237 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6829 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3745 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3435 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2386 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6153 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.531 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9312 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0877 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9278 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7127 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6152 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2391 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3739 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3436 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6817 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4237 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.469 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.469 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.9365 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2594 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1543 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1543 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.531 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.9312 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9278 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7127 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0877 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2391 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3739 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6152 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4237 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3436 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1204 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.3608 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6656 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.545 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.1844 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.1997 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.921 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.2815 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.5483 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4277 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.9328 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0925 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2131 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4263 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0004 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1204 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6656 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0925 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.1997 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.5483 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.545 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2131 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.921 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4277 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.3608 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.1844 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.4263 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.2815 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.9328 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.5049 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0003 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7474 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.5049 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7474 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7477 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7477 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0002 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1211 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.3604 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4282 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.549 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.9324 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9204 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2004 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.281 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2129 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.092 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.4265 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.5448 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6656 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.1842 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4282 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2129 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.5448 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.9204 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1211 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.549 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.092 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6656 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2004 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.3604 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.9324 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.4265 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.1842 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176496 1.102850 1.220126 2 6 0 0.411954 1.428841 0.000000 3 6 0 -0.176496 1.102850 -1.220126 4 6 0 -0.176498 -1.102856 -1.220123 5 6 0 0.411959 -1.428845 0.000000 6 6 0 -0.176498 -1.102856 1.220123 7 1 0 0.344533 1.328717 2.146979 8 1 0 1.486703 1.617122 0.000000 9 1 0 1.486709 -1.617122 0.000000 10 1 0 -1.260346 -1.111970 1.300145 11 1 0 0.344522 -1.328714 2.146982 12 1 0 -1.260344 1.111963 1.300161 13 1 0 0.344533 1.328717 -2.146979 14 1 0 -1.260344 1.111963 -1.300161 15 1 0 -1.260346 -1.111970 -1.300145 16 1 0 0.344522 -1.328714 -2.146982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440252 1.393288 0.000000 4 C 3.289370 2.871317 2.205706 0.000000 5 C 2.871318 2.857686 2.871318 1.393287 0.000000 6 C 2.205706 2.871317 3.289370 2.440245 1.393287 7 H 1.086988 2.150369 3.414657 4.185856 3.495456 8 H 2.125891 1.091116 2.125891 3.413680 3.230013 9 H 3.413679 3.230014 3.413679 2.125894 1.091116 10 H 2.467097 3.307973 3.525895 2.743458 2.141820 11 H 2.653870 3.495452 4.185855 3.414655 2.150373 12 H 1.086837 2.141824 2.743475 3.525900 3.307978 13 H 3.414657 2.150369 1.086988 2.653881 3.495456 14 H 2.743475 2.141824 1.086837 2.467093 3.307978 15 H 3.525895 3.307973 2.467097 1.086837 2.141820 16 H 4.185855 3.495452 2.653870 1.086988 2.150373 6 7 8 9 10 6 C 0.000000 7 H 2.653881 0.000000 8 H 3.413680 2.448928 0.000000 9 H 2.125894 3.819955 3.234244 0.000000 10 H 1.086837 3.041336 4.084679 3.080888 0.000000 11 H 1.086988 2.657431 3.819955 2.448939 1.827488 12 H 2.467093 1.827488 3.080887 4.084681 2.223933 13 H 4.185856 4.293958 2.448928 3.819955 4.518325 14 H 3.525900 3.808594 3.080887 4.084681 3.421618 15 H 2.743458 4.518325 4.084679 3.080888 2.600291 16 H 3.414655 5.049757 3.819955 2.448939 3.808578 11 12 13 14 15 11 H 0.000000 12 H 3.041316 0.000000 13 H 5.049757 3.808594 0.000000 14 H 4.518328 2.600322 1.827488 0.000000 15 H 3.808578 3.421618 3.041336 2.223933 0.000000 16 H 4.293964 4.518328 2.657431 3.041316 1.827488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176882 -1.102852 1.220126 2 6 0 -0.411568 -1.428843 0.000000 3 6 0 0.176882 -1.102852 -1.220126 4 6 0 0.176882 1.102854 -1.220123 5 6 0 -0.411576 1.428842 0.000000 6 6 0 0.176882 1.102854 1.220123 7 1 0 -0.344147 -1.328720 2.146979 8 1 0 -1.486317 -1.617125 0.000000 9 1 0 -1.486325 1.617119 0.000000 10 1 0 1.260730 1.111969 1.300145 11 1 0 -0.344139 1.328712 2.146982 12 1 0 1.260729 -1.111964 1.300161 13 1 0 -0.344147 -1.328720 -2.146979 14 1 0 1.260729 -1.111964 -1.300161 15 1 0 1.260730 1.111969 -1.300145 16 1 0 -0.344139 1.328712 -2.146982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427409 3.5677507 2.2805148 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79550 -0.75755 -0.68442 -0.63885 Alpha occ. eigenvalues -- -0.56263 -0.52542 -0.47615 -0.44912 -0.43523 Alpha occ. eigenvalues -- -0.39877 -0.37905 -0.36765 -0.35431 -0.34033 Alpha occ. eigenvalues -- -0.33398 -0.22876 -0.21268 Alpha virt. eigenvalues -- 0.00169 0.00856 0.09664 0.11581 0.12928 Alpha virt. eigenvalues -- 0.13501 0.14027 0.17728 0.18749 0.19117 Alpha virt. eigenvalues -- 0.19581 0.23224 0.23476 0.26874 0.32833 Alpha virt. eigenvalues -- 0.36274 0.40851 0.48520 0.49960 0.54646 Alpha virt. eigenvalues -- 0.55106 0.55850 0.58267 0.60953 0.62011 Alpha virt. eigenvalues -- 0.64541 0.64807 0.67161 0.70482 0.72840 Alpha virt. eigenvalues -- 0.78196 0.79536 0.83967 0.85404 0.87101 Alpha virt. eigenvalues -- 0.87707 0.88166 0.89966 0.91141 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98041 1.01375 1.09342 Alpha virt. eigenvalues -- 1.13671 1.21494 1.21811 1.27820 1.42541 Alpha virt. eigenvalues -- 1.52971 1.53126 1.53220 1.60678 1.64474 Alpha virt. eigenvalues -- 1.73581 1.78181 1.81298 1.86675 1.89457 Alpha virt. eigenvalues -- 1.96347 2.01970 2.05476 2.05774 2.06473 Alpha virt. eigenvalues -- 2.07124 2.13720 2.17953 2.25890 2.25963 Alpha virt. eigenvalues -- 2.30128 2.31332 2.35442 2.50904 2.51899 Alpha virt. eigenvalues -- 2.56683 2.58145 2.76015 2.81150 2.85069 Alpha virt. eigenvalues -- 2.89318 4.11748 4.27094 4.29062 4.38716 Alpha virt. eigenvalues -- 4.42741 4.53518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092646 0.566478 -0.042806 -0.021207 -0.023333 0.107818 2 C 0.566478 4.724007 0.566478 -0.023333 -0.041551 -0.023333 3 C -0.042806 0.566478 5.092646 0.107818 -0.023333 -0.021207 4 C -0.021207 -0.023333 0.107818 5.092645 0.566478 -0.042806 5 C -0.023333 -0.041551 -0.023333 0.566478 4.724006 0.566478 6 C 0.107818 -0.023333 -0.021207 -0.042806 0.566478 5.092645 7 H 0.364829 -0.025872 0.005213 0.000207 0.000377 -0.007185 8 H -0.054231 0.377108 -0.054231 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054231 0.377108 -0.054231 10 H -0.013183 -0.001348 0.001186 -0.008933 -0.035408 0.370488 11 H -0.007185 0.000377 0.000207 0.005213 -0.025872 0.364829 12 H 0.370488 -0.035408 -0.008933 0.001186 -0.001348 -0.013183 13 H 0.005213 -0.025872 0.364829 -0.007185 0.000377 0.000207 14 H -0.008933 -0.035408 0.370488 -0.013183 -0.001348 0.001186 15 H 0.001186 -0.001348 -0.013183 0.370488 -0.035408 -0.008933 16 H 0.000207 0.000377 -0.007185 0.364829 -0.025872 0.005213 7 8 9 10 11 12 1 C 0.364829 -0.054231 0.000339 -0.013183 -0.007185 0.370488 2 C -0.025872 0.377108 -0.001130 -0.001348 0.000377 -0.035408 3 C 0.005213 -0.054231 0.000339 0.001186 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054231 -0.008933 0.005213 0.001186 5 C 0.000377 -0.001130 0.377108 -0.035408 -0.025872 -0.001348 6 C -0.007185 0.000339 -0.054231 0.370488 0.364829 -0.013183 7 H 0.567540 -0.007040 0.000054 0.000866 -0.001476 -0.041531 8 H -0.007040 0.617627 -0.000317 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000317 0.617626 0.005751 -0.007040 -0.000052 10 H 0.000866 -0.000052 0.005751 0.575684 -0.041530 -0.003892 11 H -0.001476 0.000054 -0.007040 -0.041530 0.567539 0.000866 12 H -0.041531 0.005751 -0.000052 -0.003892 0.000866 0.575684 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000176 -0.000008 0.004997 15 H -0.000008 -0.000052 0.005751 0.004997 -0.000054 -0.000176 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005213 -0.008933 0.001186 0.000207 2 C -0.025872 -0.035408 -0.001348 0.000377 3 C 0.364829 0.370488 -0.013183 -0.007185 4 C -0.007185 -0.013183 0.370488 0.364829 5 C 0.000377 -0.001348 -0.035408 -0.025872 6 C 0.000207 0.001186 -0.008933 0.005213 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007040 10 H -0.000008 -0.000176 0.004997 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004997 -0.000176 -0.000008 13 H 0.567540 -0.041531 0.000866 -0.001476 14 H -0.041531 0.575684 -0.003892 0.000866 15 H 0.000866 -0.003892 0.575684 -0.041530 16 H -0.001476 0.000866 -0.041530 0.567539 Mulliken atomic charges: 1 1 C -0.338326 2 C -0.020223 3 C -0.338326 4 C -0.338325 5 C -0.020222 6 C -0.338325 7 H 0.144290 8 H 0.117071 9 H 0.117071 10 H 0.145611 11 H 0.144290 12 H 0.145611 13 H 0.144290 14 H 0.145611 15 H 0.145611 16 H 0.144290 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048425 2 C 0.096848 3 C -0.048425 4 C -0.048424 5 C 0.096849 6 C -0.048424 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0617 Y= 0.0000 Z= 0.0000 Tot= 0.0617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6140 YY= -42.4787 ZZ= -35.5701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2736 YY= -4.5911 ZZ= 2.3175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2177 YYY= 0.0000 ZZZ= 0.0000 XYY= -2.5505 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.5442 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8023 YYYY= -436.0587 ZZZZ= -319.1268 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.9986 XXZZ= -70.2612 YYZZ= -119.4617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251558399312D+02 E-N=-9.924593468999D+02 KE= 2.321695847941D+02 Symmetry A' KE= 1.510157398100D+02 Symmetry A" KE= 8.115384498410D+01 1|1|UNPC-CHWS-LAP71|FOpt|RB3LYP|6-31G(d)|C6H10|RL1210|15-Mar-2013|0||# opt b3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity||boat op tdft||0,1|C,-0.1764959531,1.1028504327,1.2201261935|C,0.4119536737,1.4 288409992,0.|C,-0.1764959531,1.1028504327,-1.2201261935|C,-0.176497820 7,-1.1028559028,-1.2201225572|C,0.4119593754,-1.4288447938,0.|C,-0.176 4978207,-1.1028559028,1.2201225572|H,0.3445328356,1.3287174339,2.14697 8954|H,1.4867026918,1.617121528,0.|H,1.4867086895,-1.6171220033,0.|H,- 1.2603463825,-1.1119704716,1.3001454551|H,0.34452213,-1.3287139866,2.1 469819771|H,-1.2603435246,1.1119626295,1.300161108|H,0.3445328356,1.32 87174339,-2.146978954|H,-1.2603435246,1.1119626295,-1.300161108|H,-1.2 603463825,-1.1119704716,-1.3001454551|H,0.34452213,-1.3287139866,-2.14 69819771||Version=EM64W-G09RevC.01|State=1-A'|HF=-234.5430927|RMSD=4.9 71e-009|RMSF=1.837e-005|Dipole=-0.0242794,-0.0000028,0.|Quadrupole=1.6 903551,-3.4133724,1.7230173,0.0000134,0.,0.|PG=CS [SG(C2H2),X(C4H8)]|| @ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:55:32 2013.