Entering Link 1 = C:\G03W\l1.exe PID= 2496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %chk=D:\Computational Lab\Mod 3\Optimisation of TS\boat_ts_qst2_work.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.89332 0.11599 -0.3401 C -1.80277 -0.51025 0.04828 C -0.54392 0.16943 0.52776 C 0.43575 -0.24897 -0.60251 C -0.49257 -1.06981 -1.46332 C -0.85908 -0.7528 -2.68704 H -3.75898 -0.41562 -0.6867 H -1.76644 -1.58616 0.01842 H -0.87819 -1.96552 -1.00637 H -0.49514 0.1321 -3.17632 H -1.53478 -1.36554 -3.25282 H -2.96741 1.18797 -0.324 H -0.20985 -0.19891 1.49266 H -0.6493 1.24637 0.60372 H 0.84563 0.63924 -1.07128 H 1.25931 -0.79659 -0.15509 ------------ Boat_TS_qst2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54392 -0.16943 -0.52776 C 1.80277 0.51025 -0.04828 C 2.89332 -0.11599 0.3401 C 0.85908 0.7528 2.68704 C 0.49257 1.06981 1.46332 C -0.43575 0.24897 0.60251 H 0.20985 0.19891 -1.49266 H 1.76644 1.58616 -0.01842 H 0.87819 1.96552 1.00637 H -0.84563 -0.63924 1.07128 H -1.25931 0.79659 0.15509 H 0.6493 -1.24637 -0.60372 H 3.75898 0.41562 0.6867 H 2.96741 -1.18797 0.324 H 0.49514 -0.1321 3.17632 H 1.53478 1.36554 3.25282 Iteration 1 RMS(Cart)= 0.08753246 RMS(Int)= 0.21855585 Iteration 2 RMS(Cart)= 0.05249445 RMS(Int)= 0.15707817 Iteration 3 RMS(Cart)= 0.05696825 RMS(Int)= 0.10724773 Iteration 4 RMS(Cart)= 0.05809546 RMS(Int)= 0.06520124 Iteration 5 RMS(Cart)= 0.05018460 RMS(Int)= 0.03063765 Iteration 6 RMS(Cart)= 0.03602188 RMS(Int)= 0.01539137 Iteration 7 RMS(Cart)= 0.00061186 RMS(Int)= 0.01538750 Iteration 8 RMS(Cart)= 0.00000197 RMS(Int)= 0.01538750 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01538750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4128 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R4 R(2,3) 1.4128 1.5088 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3891 1.5532 3.2251 estimate D2E/DX2 ! ! R7 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4122 1.5088 1.3162 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4122 1.3162 1.5088 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R15 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.3891 3.2251 1.5532 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4419 121.8623 112.7302 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4321 121.8246 112.8567 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5907 116.3127 107.7302 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7774 124.8018 124.8018 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6073 119.6774 115.5122 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6073 115.5122 119.6774 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.195 100.0 64.1466 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4419 112.7302 121.8623 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4321 112.8567 121.8246 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7868 111.1824 98.0649 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.1021 112.3141 108.851 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5907 107.7302 116.3127 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.2298 100.0 64.1466 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.8725 109.4043 108.851 estimate D2E/DX2 ! ! A15 A(3,4,16) 102.62 108.3307 98.0649 estimate D2E/DX2 ! ! A16 A(5,4,15) 120.353 115.556 121.8246 estimate D2E/DX2 ! ! A17 A(5,4,16) 121.2731 115.3085 121.8623 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0914 107.7302 116.3127 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7753 124.8018 124.8018 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6082 115.5122 119.6774 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6082 119.6774 115.5122 estimate D2E/DX2 ! ! A22 A(5,6,10) 120.353 121.8246 115.556 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.2731 121.8623 115.3085 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0914 116.3127 107.7302 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.195 64.1466 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7868 98.0649 111.1824 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.1021 108.851 112.3141 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.2298 64.1466 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 108.8725 108.851 109.4043 estimate D2E/DX2 ! ! A30 A(1,6,11) 102.62 98.0649 108.3307 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3863 179.0889 -127.2307 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6753 0.2002 53.8391 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5544 -1.1545 -4.8934 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5072 179.9567 176.1764 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.1677 -114.6261 -95.8436 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3863 127.2307 -179.0889 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.5544 4.8934 1.1545 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7707 64.3041 83.0451 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6753 -53.8391 -0.2002 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5072 -176.1764 -179.9567 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0038 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 119.4907 121.7719 116.9837 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -120.4248 -121.045 -121.5866 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5301 119.2823 121.5866 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -120.9755 -118.9458 -121.4296 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -0.8909 -1.7626 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5583 -119.9149 -116.9837 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.9361 1.857 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.0207 119.0402 121.4296 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1471 114.6261 95.8436 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.772 -64.3041 -83.0451 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -2.215 -2.6486 -1.1545 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 178.8659 178.4212 179.9567 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -154.7674 -129.4842 179.0889 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 26.3135 51.5856 0.2002 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 2.215 1.1545 2.6486 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 154.7674 -179.0889 129.4842 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -178.8659 -179.9567 -178.4212 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -26.3135 -0.2002 -51.5856 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1677 95.8436 114.6261 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7707 -83.0451 -64.3041 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0038 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -119.4907 -116.9837 -121.7719 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 120.4248 121.5866 121.045 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5301 -121.5866 -119.2823 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 120.9755 121.4296 118.9458 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.8909 0.0 1.7626 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5583 116.9837 119.9149 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -0.9361 0.0 -1.857 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.0207 -121.4296 -119.0402 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.1471 -95.8436 -114.6261 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.772 83.0451 64.3041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708780 0.058968 -0.740417 2 6 0 -1.706649 -0.503032 0.081635 3 6 0 -0.797100 0.240695 0.866156 4 6 0 0.718377 -0.402803 -0.865064 5 6 0 -0.433676 -1.043310 -1.371976 6 6 0 -1.192592 -0.584463 -2.471040 7 1 0 -3.606635 -0.496366 -0.965437 8 1 0 -1.619172 -1.576271 0.098944 9 1 0 -0.767335 -1.937877 -0.873762 10 1 0 -0.887983 0.297536 -3.014223 11 1 0 -1.786295 -1.263114 -3.064437 12 1 0 -2.849218 1.129462 -0.749169 13 1 0 -0.366036 -0.188309 1.757959 14 1 0 -0.883868 1.316291 0.902508 15 1 0 1.102316 0.486737 -1.341578 16 1 0 1.473596 -0.953224 -0.324829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412756 0.000000 3 C 2.503722 1.412756 0.000000 4 C 3.460372 2.605194 2.389118 0.000000 5 C 2.605760 2.006326 2.605760 1.412245 0.000000 6 C 2.389118 2.605194 3.460372 2.502790 1.412245 7 H 1.079432 2.169413 3.433872 4.327189 3.245319 8 H 2.136769 1.076938 2.136769 2.787557 1.962920 9 H 2.788258 1.963129 2.788258 2.136321 1.076938 10 H 2.922740 3.300827 3.881859 2.773040 2.168234 11 H 2.828419 3.237567 4.323138 3.442494 2.177687 12 H 1.079702 2.158873 2.758689 3.884456 3.308122 13 H 3.433872 2.169413 1.079432 2.846438 3.245319 14 H 2.758689 2.158873 1.079702 2.940542 3.308122 15 H 3.881859 3.300827 2.922740 1.079702 2.168234 16 H 4.323138 3.237567 2.828419 1.079432 2.177687 6 7 8 9 10 6 C 0.000000 7 H 2.846438 0.000000 8 H 2.787557 2.499823 0.000000 9 H 2.136321 3.185590 1.342588 0.000000 10 H 1.079702 3.495550 3.706427 3.097289 0.000000 11 H 1.079432 2.882247 3.183235 2.508514 1.801420 12 H 2.940542 1.806590 3.090841 3.709222 3.109503 13 H 4.327189 4.244204 2.499823 3.185590 4.825162 14 H 3.884456 3.766749 3.090841 3.709222 4.047056 15 H 2.773040 4.825162 3.706427 3.097289 2.606689 16 H 3.442494 5.140802 3.183235 2.508514 3.791345 11 12 13 14 15 11 H 0.000000 12 H 3.494953 0.000000 13 H 5.140802 3.766749 0.000000 14 H 4.817091 2.574012 1.806590 0.000000 15 H 3.791345 4.047056 3.495550 3.109503 0.000000 16 H 4.269471 4.817091 2.882247 3.494953 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.197029 1.192767 1.251861 2 6 0 0.429079 1.001155 0.000000 3 6 0 -0.197029 1.192767 -1.251861 4 6 0 -0.197029 -1.196352 -1.251395 5 6 0 0.428987 -1.005172 0.000000 6 6 0 -0.197029 -1.196352 1.251395 7 1 0 0.387581 1.449836 2.122102 8 1 0 1.453559 0.669136 0.000000 9 1 0 1.453564 -0.673451 0.000000 10 1 0 -1.217361 -1.545605 1.303344 11 1 0 0.376715 -1.432362 2.134735 12 1 0 -1.210350 1.563848 1.287006 13 1 0 0.387581 1.449836 -2.122102 14 1 0 -1.210350 1.563848 -1.287006 15 1 0 -1.217361 -1.545605 -1.303344 16 1 0 0.376715 -1.432362 -2.134735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3089000 3.9256163 2.3850658 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5729514051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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') The electronic state of the initial guess is 1-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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.444462893 A.U. after 14 cycles Convg = 0.1639D-08 -V/T = 2.0016 S**2 = 0.0000 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17366 -11.17254 -11.17254 -11.17211 -11.16965 Alpha occ. eigenvalues -- -11.16934 -1.10950 -1.01697 -0.92866 -0.87940 Alpha occ. eigenvalues -- -0.81917 -0.71596 -0.66665 -0.61300 -0.60565 Alpha occ. eigenvalues -- -0.56989 -0.53915 -0.53829 -0.51166 -0.49288 Alpha occ. eigenvalues -- -0.45445 -0.26975 -0.24913 Alpha virt. eigenvalues -- 0.10722 0.11461 0.24305 0.29506 0.31298 Alpha virt. eigenvalues -- 0.31859 0.34956 0.35137 0.36308 0.36568 Alpha virt. eigenvalues -- 0.37129 0.39885 0.48456 0.50268 0.54434 Alpha virt. eigenvalues -- 0.58015 0.62541 0.82435 0.85966 0.95145 Alpha virt. eigenvalues -- 0.96703 0.98214 1.02287 1.02990 1.03528 Alpha virt. eigenvalues -- 1.04741 1.06912 1.10870 1.16248 1.23573 Alpha virt. eigenvalues -- 1.25285 1.25747 1.26221 1.31446 1.32257 Alpha virt. eigenvalues -- 1.35773 1.36203 1.36924 1.37667 1.38158 Alpha virt. eigenvalues -- 1.45369 1.45415 1.60421 1.62787 1.77430 Alpha virt. eigenvalues -- 1.78793 1.79735 2.06445 2.13764 2.38745 Alpha virt. eigenvalues -- 3.02359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274046 0.470061 -0.074954 -0.004994 -0.062273 0.031585 2 C 0.470061 5.837225 0.470061 -0.060098 -0.500257 -0.060098 3 C -0.074954 0.470061 5.274046 0.031585 -0.062273 -0.004994 4 C -0.004994 -0.060098 0.031585 5.262763 0.471726 -0.075099 5 C -0.062273 -0.500257 -0.062273 0.471726 5.843586 0.471726 6 C 0.031585 -0.060098 -0.004994 -0.075099 0.471726 5.262763 7 H 0.391671 -0.048861 0.002046 -0.000018 0.000593 -0.001847 8 H -0.044250 0.419975 -0.044250 0.001492 -0.038783 0.001492 9 H 0.001645 -0.037858 0.001645 -0.043909 0.419448 -0.043909 10 H -0.001147 0.001186 0.000147 0.000382 -0.051117 0.394774 11 H -0.001975 0.000528 -0.000021 0.001970 -0.047512 0.391165 12 H 0.395519 -0.052680 0.000195 0.000147 0.001215 -0.001040 13 H 0.002046 -0.048861 0.391671 -0.001847 0.000593 -0.000018 14 H 0.000195 -0.052680 0.395519 -0.001040 0.001215 0.000147 15 H 0.000147 0.001186 -0.001147 0.394774 -0.051117 0.000382 16 H -0.000021 0.000528 -0.001975 0.391165 -0.047512 0.001970 7 8 9 10 11 12 1 C 0.391671 -0.044250 0.001645 -0.001147 -0.001975 0.395519 2 C -0.048861 0.419975 -0.037858 0.001186 0.000528 -0.052680 3 C 0.002046 -0.044250 0.001645 0.000147 -0.000021 0.000195 4 C -0.000018 0.001492 -0.043909 0.000382 0.001970 0.000147 5 C 0.000593 -0.038783 0.419448 -0.051117 -0.047512 0.001215 6 C -0.001847 0.001492 -0.043909 0.394774 0.391165 -0.001040 7 H 0.468773 -0.001310 0.000108 0.000007 -0.000137 -0.025738 8 H -0.001310 0.482466 -0.020013 -0.000066 0.000111 0.002060 9 H 0.000108 -0.020013 0.479699 0.001975 -0.001222 -0.000068 10 H 0.000007 -0.000066 0.001975 0.468377 -0.026042 -0.000152 11 H -0.000137 0.000111 -0.001222 -0.026042 0.466688 0.000008 12 H -0.025738 0.002060 -0.000068 -0.000152 0.000008 0.470801 13 H -0.000051 -0.001310 0.000108 0.000001 -0.000001 0.000011 14 H 0.000011 0.002060 -0.000068 -0.000015 0.000001 0.001571 15 H 0.000001 -0.000066 0.001975 0.001433 0.000011 -0.000015 16 H -0.000001 0.000111 -0.001222 0.000011 -0.000046 0.000001 13 14 15 16 1 C 0.002046 0.000195 0.000147 -0.000021 2 C -0.048861 -0.052680 0.001186 0.000528 3 C 0.391671 0.395519 -0.001147 -0.001975 4 C -0.001847 -0.001040 0.394774 0.391165 5 C 0.000593 0.001215 -0.051117 -0.047512 6 C -0.000018 0.000147 0.000382 0.001970 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001310 0.002060 -0.000066 0.000111 9 H 0.000108 -0.000068 0.001975 -0.001222 10 H 0.000001 -0.000015 0.001433 0.000011 11 H -0.000001 0.000001 0.000011 -0.000046 12 H 0.000011 0.001571 -0.000015 0.000001 13 H 0.468773 -0.025738 0.000007 -0.000137 14 H -0.025738 0.470801 -0.000152 0.000008 15 H 0.000007 -0.000152 0.468377 -0.026042 16 H -0.000137 0.000008 -0.026042 0.466688 Mulliken atomic charges: 1 1 C -0.377302 2 C -0.339355 3 C -0.377302 4 C -0.368999 5 C -0.349258 6 C -0.368999 7 H 0.214752 8 H 0.240282 9 H 0.241663 10 H 0.210246 11 H 0.216473 12 H 0.208164 13 H 0.214752 14 H 0.208164 15 H 0.210246 16 H 0.216473 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045614 2 C -0.099073 3 C 0.045614 4 C 0.057720 5 C -0.107595 6 C 0.057720 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 591.9473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2888 Y= -0.0140 Z= 0.0000 Tot= 0.2892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5916 YY= -43.4071 ZZ= -36.6612 XY= 0.0708 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2950 YY= -4.5205 ZZ= 2.2254 XY= 0.0708 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2954 YYY= 0.3362 ZZZ= 0.0000 XYY= -5.9698 XXY= 0.0055 XXZ= 0.0000 XZZ= 2.7344 YZZ= -0.2906 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.0083 YYYY= -413.4842 ZZZZ= -328.9379 XXXY= 0.1150 XXXZ= 0.0000 YYYX= 0.0430 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8045 XXZZ= -71.5440 YYZZ= -104.8611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3373 N-N= 2.285729514051D+02 E-N=-9.950936302861D+02 KE= 2.310788014415D+02 Symmetry A' KE= 1.506589578542D+02 Symmetry A" KE= 8.041984358731D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024735916 -0.009854023 0.036266586 2 6 -0.099342466 0.072264889 0.110034506 3 6 -0.038550225 -0.015870097 -0.016919005 4 6 -0.028362114 -0.017939725 -0.025318608 5 6 0.107851675 -0.015274778 -0.126606133 6 6 0.031504983 -0.012248670 0.024993624 7 1 0.011424348 -0.005621541 -0.009589321 8 1 -0.032733862 0.021722495 0.036493260 9 1 0.034756873 -0.006820689 -0.040586078 10 1 -0.000255892 0.000142335 0.008341910 11 1 -0.007083768 0.001647696 0.013923946 12 1 0.006864716 -0.003123942 -0.002712246 13 1 0.008123361 -0.005935338 -0.012363467 14 1 0.001864582 -0.003599262 -0.006914351 15 1 -0.008147389 -0.000607843 0.001709905 16 1 -0.012650739 0.001118492 0.009245471 ------------------------------------------------------------------- Cartesian Forces: Max 0.126606133 RMS 0.038112388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092691262 RMS 0.031513525 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05616 0.01829 0.01920 0.01927 0.03313 Eigenvalues --- 0.03356 0.03872 0.04298 0.05204 0.05220 Eigenvalues --- 0.05247 0.05380 0.00752 0.06088 0.07409 Eigenvalues --- 0.07715 0.07770 0.08061 0.08210 0.08694 Eigenvalues --- 0.08717 0.10180 0.10306 0.12368 0.15989 Eigenvalues --- 0.15997 0.17497 0.21969 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.38856 0.41381 Eigenvalues --- 0.42735 0.436101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06658 0.00418 0.00347 -0.06658 0.00000 R6 R7 R8 R9 R10 1 0.57731 -0.00418 -0.00347 -0.06654 -0.00347 R11 R12 R13 R14 R15 1 -0.00418 0.06654 0.00000 0.00347 0.00418 R16 A1 A2 A3 A4 1 -0.57731 -0.02849 -0.02774 -0.02625 0.00000 A5 A6 A7 A8 A9 1 -0.01320 0.01320 -0.11245 0.02849 0.02774 A10 A11 A12 A13 A14 1 -0.04221 -0.00834 0.02625 -0.11267 0.00067 A15 A16 A17 A18 A19 1 -0.03337 0.01934 0.02040 0.02667 0.00000 A20 A21 A22 A23 A24 1 0.01320 -0.01320 -0.01934 -0.02040 -0.02667 A25 A26 A27 A28 A29 1 0.11245 0.04221 0.00834 0.11267 -0.00067 A30 D1 D2 D3 D4 1 0.03337 0.17066 0.17053 -0.01326 -0.01339 D5 D6 D7 D8 D9 1 0.05680 0.17066 -0.01326 0.05667 0.17053 D10 D11 D12 D13 D14 1 -0.01339 -0.00002 -0.01510 -0.00160 0.00712 D15 D16 D17 D18 D19 1 -0.00796 0.00553 0.00924 -0.00585 0.00765 D20 D21 D22 D23 D24 1 -0.05685 -0.05672 0.00591 0.00604 -0.16330 D25 D26 D27 D28 D29 1 -0.16317 0.00591 -0.16330 0.00604 -0.16317 D30 D31 D32 D33 D34 1 0.05680 0.05667 -0.00002 -0.01510 -0.00160 D35 D36 D37 D38 D39 1 0.00712 -0.00796 0.00553 0.00924 -0.00585 D40 D41 D42 1 0.00765 -0.05685 -0.05672 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06658 0.06658 0.00000 0.05616 2 R2 0.00418 0.00418 -0.00008 0.01829 3 R3 0.00347 0.00347 -0.01814 0.01920 4 R4 -0.06658 -0.06658 -0.01732 0.01927 5 R5 0.00000 0.00000 -0.00544 0.03313 6 R6 0.57731 0.57731 -0.06387 0.03356 7 R7 -0.00418 -0.00418 0.00000 0.03872 8 R8 -0.00347 -0.00347 0.06554 0.04298 9 R9 -0.06654 -0.06654 -0.00676 0.05204 10 R10 -0.00347 -0.00347 0.00000 0.05220 11 R11 -0.00418 -0.00418 -0.00805 0.05247 12 R12 0.06654 0.06654 0.00000 0.05380 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00347 0.00347 0.00000 0.06088 15 R15 0.00418 0.00418 0.00000 0.07409 16 R16 -0.57731 -0.57731 -0.00204 0.07715 17 A1 -0.02849 -0.02849 0.00000 0.07770 18 A2 -0.02774 -0.02774 0.00038 0.08061 19 A3 -0.02625 -0.02625 -0.00462 0.08210 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.01320 -0.01320 0.00000 0.08717 22 A6 0.01320 0.01320 -0.01890 0.10180 23 A7 -0.11245 -0.11245 -0.07317 0.10306 24 A8 0.02849 0.02849 -0.00002 0.12368 25 A9 0.02774 0.02774 0.00000 0.15989 26 A10 -0.04221 -0.04221 0.00000 0.15997 27 A11 -0.00834 -0.00834 0.00000 0.17497 28 A12 0.02625 0.02625 0.04910 0.21969 29 A13 -0.11267 -0.11267 0.00000 0.36029 30 A14 0.00067 0.00067 -0.00281 0.36030 31 A15 -0.03337 -0.03337 0.00000 0.36030 32 A16 0.01934 0.01934 -0.00294 0.36030 33 A17 0.02040 0.02040 0.00000 0.36061 34 A18 0.02667 0.02667 -0.00339 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01320 0.01320 -0.00326 0.36063 37 A21 -0.01320 -0.01320 -0.01186 0.36367 38 A22 -0.01934 -0.01934 -0.01194 0.36367 39 A23 -0.02040 -0.02040 0.00031 0.38856 40 A24 -0.02667 -0.02667 0.00000 0.41381 41 A25 0.11245 0.11245 0.00000 0.42735 42 A26 0.04221 0.04221 -0.06508 0.43610 43 A27 0.00834 0.00834 0.000001000.00000 44 A28 0.11267 0.11267 0.000001000.00000 45 A29 -0.00067 -0.00067 0.000001000.00000 46 A30 0.03337 0.03337 0.000001000.00000 47 D1 0.17066 0.17066 0.000001000.00000 48 D2 0.17053 0.17053 0.000001000.00000 49 D3 -0.01326 -0.01326 0.000001000.00000 50 D4 -0.01339 -0.01339 0.000001000.00000 51 D5 0.05680 0.05680 0.000001000.00000 52 D6 0.17066 0.17066 0.000001000.00000 53 D7 -0.01326 -0.01326 0.000001000.00000 54 D8 0.05667 0.05667 0.000001000.00000 55 D9 0.17053 0.17053 0.000001000.00000 56 D10 -0.01339 -0.01339 0.000001000.00000 57 D11 -0.00002 -0.00002 0.000001000.00000 58 D12 -0.01510 -0.01510 0.000001000.00000 59 D13 -0.00160 -0.00160 0.000001000.00000 60 D14 0.00712 0.00712 0.000001000.00000 61 D15 -0.00796 -0.00796 0.000001000.00000 62 D16 0.00553 0.00553 0.000001000.00000 63 D17 0.00924 0.00924 0.000001000.00000 64 D18 -0.00585 -0.00585 0.000001000.00000 65 D19 0.00765 0.00765 0.000001000.00000 66 D20 -0.05685 -0.05685 0.000001000.00000 67 D21 -0.05672 -0.05672 0.000001000.00000 68 D22 0.00591 0.00591 0.000001000.00000 69 D23 0.00604 0.00604 0.000001000.00000 70 D24 -0.16330 -0.16330 0.000001000.00000 71 D25 -0.16317 -0.16317 0.000001000.00000 72 D26 0.00591 0.00591 0.000001000.00000 73 D27 -0.16330 -0.16330 0.000001000.00000 74 D28 0.00604 0.00604 0.000001000.00000 75 D29 -0.16317 -0.16317 0.000001000.00000 76 D30 0.05680 0.05680 0.000001000.00000 77 D31 0.05667 0.05667 0.000001000.00000 78 D32 -0.00002 -0.00002 0.000001000.00000 79 D33 -0.01510 -0.01510 0.000001000.00000 80 D34 -0.00160 -0.00160 0.000001000.00000 81 D35 0.00712 0.00712 0.000001000.00000 82 D36 -0.00796 -0.00796 0.000001000.00000 83 D37 0.00553 0.00553 0.000001000.00000 84 D38 0.00924 0.00924 0.000001000.00000 85 D39 -0.00585 -0.00585 0.000001000.00000 86 D40 0.00765 0.00765 0.000001000.00000 87 D41 -0.05685 -0.05685 0.000001000.00000 88 D42 -0.05672 -0.05672 0.000001000.00000 RFO step: Lambda0=5.615928121D-02 Lambda=-1.06842439D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05234355 RMS(Int)= 0.00114380 Iteration 2 RMS(Cart)= 0.00153090 RMS(Int)= 0.00023582 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00023582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66972 -0.06441 0.00000 -0.02275 -0.02275 2.64697 R2 2.03983 -0.00461 0.00000 -0.00189 -0.00189 2.03794 R3 2.04034 -0.00397 0.00000 -0.00163 -0.00163 2.03871 R4 2.66972 -0.06441 0.00000 -0.02276 -0.02275 2.64697 R5 2.03512 -0.02372 0.00000 -0.00966 -0.00966 2.02546 R6 4.51478 0.09269 0.00000 0.11860 0.11857 4.63334 R7 2.03983 -0.00461 0.00000 -0.00189 -0.00189 2.03794 R8 2.04034 -0.00397 0.00000 -0.00163 -0.00163 2.03871 R9 2.66876 -0.06573 0.00000 -0.02319 -0.02318 2.64557 R10 2.04034 -0.00415 0.00000 -0.00170 -0.00171 2.03863 R11 2.03983 -0.00479 0.00000 -0.00197 -0.00197 2.03786 R12 2.66876 -0.06573 0.00000 -0.02318 -0.02318 2.64557 R13 2.03512 -0.02388 0.00000 -0.00973 -0.00973 2.02539 R14 2.04034 -0.00415 0.00000 -0.00170 -0.00171 2.03863 R15 2.03983 -0.00479 0.00000 -0.00197 -0.00197 2.03786 R16 4.51478 0.09269 0.00000 0.11853 0.11857 4.63334 A1 2.10211 -0.00496 0.00000 -0.00395 -0.00432 2.09779 A2 2.08448 -0.00776 0.00000 -0.00635 -0.00578 2.07870 A3 1.98253 0.01061 0.00000 0.00632 0.00616 1.98869 A4 2.17778 0.04533 0.00000 0.02176 0.02174 2.19952 A5 2.05263 -0.02287 0.00000 -0.01111 -0.01130 2.04134 A6 2.05263 -0.02287 0.00000 -0.01111 -0.01130 2.04134 A7 1.43457 0.03878 0.00000 0.03917 0.03878 1.47335 A8 2.10211 -0.00496 0.00000 -0.00395 -0.00432 2.09779 A9 2.08448 -0.00776 0.00000 -0.00634 -0.00578 2.07870 A10 1.81142 0.01099 0.00000 0.00818 0.00840 1.81982 A11 1.92164 -0.04747 0.00000 -0.04050 -0.04046 1.88119 A12 1.98253 0.01061 0.00000 0.00632 0.00616 1.98869 A13 1.43518 0.03953 0.00000 0.03954 0.03915 1.47433 A14 1.90018 -0.04777 0.00000 -0.04048 -0.04043 1.85975 A15 1.79106 0.01067 0.00000 0.00835 0.00859 1.79965 A16 2.10056 -0.00798 0.00000 -0.00670 -0.00616 2.09440 A17 2.11662 -0.00529 0.00000 -0.00447 -0.00487 2.11175 A18 1.97382 0.01089 0.00000 0.00687 0.00674 1.98056 A19 2.17774 0.04493 0.00000 0.02142 0.02139 2.19913 A20 2.05265 -0.02267 0.00000 -0.01095 -0.01113 2.04152 A21 2.05265 -0.02267 0.00000 -0.01095 -0.01113 2.04152 A22 2.10056 -0.00798 0.00000 -0.00670 -0.00616 2.09440 A23 2.11662 -0.00529 0.00000 -0.00447 -0.00487 2.11175 A24 1.97382 0.01089 0.00000 0.00686 0.00674 1.98056 A25 1.43457 0.03878 0.00000 0.03918 0.03878 1.47335 A26 1.81142 0.01099 0.00000 0.00818 0.00840 1.81982 A27 1.92164 -0.04747 0.00000 -0.04050 -0.04046 1.88119 A28 1.43518 0.03953 0.00000 0.03956 0.03915 1.47433 A29 1.90018 -0.04777 0.00000 -0.04048 -0.04043 1.85975 A30 1.79106 0.01067 0.00000 0.00835 0.00859 1.79965 D1 -2.67710 -0.02898 0.00000 -0.04018 -0.04038 -2.71747 D2 0.48303 -0.00237 0.00000 -0.00915 -0.00922 0.47380 D3 -0.06204 -0.03039 0.00000 -0.04684 -0.04688 -0.10892 D4 3.09808 -0.00378 0.00000 -0.01582 -0.01573 3.08235 D5 -1.83552 0.06400 0.00000 0.07217 0.07230 -1.76323 D6 2.67710 0.02898 0.00000 0.04020 0.04038 2.71747 D7 0.06204 0.03039 0.00000 0.04684 0.04688 0.10892 D8 1.28754 0.03739 0.00000 0.04114 0.04114 1.32869 D9 -0.48303 0.00237 0.00000 0.00917 0.00922 -0.47380 D10 -3.09808 0.00378 0.00000 0.01582 0.01573 -3.08235 D11 -0.00007 -0.00021 0.00000 -0.00019 -0.00018 -0.00025 D12 2.08551 0.00207 0.00000 0.00373 0.00322 2.08873 D13 -2.10181 -0.00160 0.00000 -0.00248 -0.00287 -2.10468 D14 2.08619 0.00241 0.00000 0.00360 0.00398 2.09018 D15 -2.11142 0.00469 0.00000 0.00752 0.00739 -2.10403 D16 -0.01555 0.00101 0.00000 0.00131 0.00129 -0.01426 D17 -2.06923 -0.00316 0.00000 -0.00508 -0.00456 -2.07379 D18 0.01634 -0.00088 0.00000 -0.00117 -0.00115 0.01519 D19 2.11221 -0.00455 0.00000 -0.00737 -0.00725 2.10496 D20 1.83516 -0.06425 0.00000 -0.07246 -0.07256 1.76260 D21 -1.28756 -0.03764 0.00000 -0.04144 -0.04145 -1.32902 D22 -0.03866 -0.03111 0.00000 -0.04783 -0.04781 -0.08647 D23 3.12180 -0.00450 0.00000 -0.01681 -0.01670 3.10510 D24 -2.70120 -0.02817 0.00000 -0.03912 -0.03931 -2.74051 D25 0.45926 -0.00157 0.00000 -0.00810 -0.00820 0.45106 D26 0.03866 0.03111 0.00000 0.04783 0.04781 0.08647 D27 2.70120 0.02817 0.00000 0.03910 0.03931 2.74051 D28 -3.12180 0.00450 0.00000 0.01681 0.01670 -3.10510 D29 -0.45926 0.00157 0.00000 0.00808 0.00820 -0.45106 D30 1.83552 -0.06400 0.00000 -0.07216 -0.07230 1.76323 D31 -1.28754 -0.03739 0.00000 -0.04113 -0.04114 -1.32869 D32 0.00007 0.00021 0.00000 0.00019 0.00018 0.00025 D33 -2.08551 -0.00207 0.00000 -0.00373 -0.00322 -2.08873 D34 2.10181 0.00160 0.00000 0.00248 0.00287 2.10468 D35 -2.08619 -0.00241 0.00000 -0.00360 -0.00398 -2.09018 D36 2.11142 -0.00469 0.00000 -0.00752 -0.00739 2.10403 D37 0.01555 -0.00101 0.00000 -0.00131 -0.00129 0.01426 D38 2.06923 0.00316 0.00000 0.00508 0.00456 2.07379 D39 -0.01634 0.00088 0.00000 0.00117 0.00115 -0.01519 D40 -2.11221 0.00455 0.00000 0.00737 0.00725 -2.10496 D41 -1.83516 0.06425 0.00000 0.07245 0.07256 -1.76260 D42 1.28756 0.03764 0.00000 0.04144 0.04145 1.32902 Item Value Threshold Converged? Maximum Force 0.092691 0.000450 NO RMS Force 0.031514 0.000300 NO Maximum Displacement 0.201609 0.001800 NO RMS Displacement 0.052682 0.001200 NO Predicted change in Energy=-7.886524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726407 0.063959 -0.714262 2 6 0 -1.761771 -0.478369 0.144436 3 6 0 -0.820357 0.245151 0.887580 4 6 0 0.734732 -0.414913 -0.889392 5 6 0 -0.378116 -1.065433 -1.435585 6 6 0 -1.170125 -0.595992 -2.490232 7 1 0 -3.628073 -0.485653 -0.933214 8 1 0 -1.711588 -1.547269 0.205631 9 1 0 -0.676735 -1.986523 -0.976067 10 1 0 -0.895362 0.308540 -3.009972 11 1 0 -1.756164 -1.274617 -3.089352 12 1 0 -2.844452 1.135307 -0.760904 13 1 0 -0.395240 -0.178336 1.783655 14 1 0 -0.873808 1.322640 0.895222 15 1 0 1.098156 0.498047 -1.334623 16 1 0 1.494284 -0.965625 -0.357680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400716 0.000000 3 C 2.496349 1.400716 0.000000 4 C 3.498496 2.702843 2.451861 0.000000 5 C 2.703757 2.180736 2.703757 1.399976 0.000000 6 C 2.451861 2.702843 3.498496 2.494786 1.399976 7 H 1.078432 2.155102 3.425293 4.363598 3.339272 8 H 2.114738 1.071826 2.114738 2.909603 2.168848 9 H 2.911044 2.169645 2.911044 2.114168 1.071791 10 H 2.946665 3.364548 3.898790 2.770821 2.152682 11 H 2.893824 3.330380 4.359063 3.432707 2.162804 12 H 1.078840 2.143779 2.758050 3.902595 3.373612 13 H 3.425293 2.155102 1.078432 2.911698 3.339272 14 H 2.758050 2.143779 1.078840 2.965020 3.373612 15 H 3.898790 3.364548 2.946665 1.078797 2.152682 16 H 4.359063 3.330380 2.893824 1.078388 2.162804 6 7 8 9 10 6 C 0.000000 7 H 2.911698 0.000000 8 H 2.909603 2.469192 0.000000 9 H 2.114168 3.311320 1.631036 0.000000 10 H 1.078797 3.522978 3.801363 3.074392 0.000000 11 H 1.078388 2.962337 3.306546 2.477490 1.803793 12 H 2.965020 1.808664 3.068189 3.806720 3.088819 13 H 4.363598 4.234032 2.469192 3.311320 4.844175 14 H 3.902595 3.768166 3.068189 3.806720 4.034775 15 H 2.770821 4.844175 3.801363 3.074392 2.610904 16 H 3.432707 5.176886 3.306546 2.477490 3.790588 11 12 13 14 15 11 H 0.000000 12 H 3.523319 0.000000 13 H 5.176886 3.768166 0.000000 14 H 4.837472 2.580946 1.808664 0.000000 15 H 3.790588 4.034775 3.522978 3.088819 0.000000 16 H 4.257102 4.837472 2.962337 3.523319 1.803793 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.194630 1.224189 1.248174 2 6 0 0.426339 1.088309 0.000000 3 6 0 -0.194630 1.224189 -1.248174 4 6 0 -0.194630 -1.227672 -1.247393 5 6 0 0.426380 -1.092427 0.000000 6 6 0 -0.194630 -1.227672 1.247393 7 1 0 0.386432 1.489700 2.117016 8 1 0 1.462223 0.813073 0.000000 9 1 0 1.462433 -0.817962 0.000000 10 1 0 -1.227067 -1.535091 1.305452 11 1 0 0.376764 -1.472598 2.128551 12 1 0 -1.221051 1.553685 1.290473 13 1 0 0.386432 1.489700 -2.117016 14 1 0 -1.221051 1.553685 -1.290473 15 1 0 -1.227067 -1.535091 -1.305452 16 1 0 0.376764 -1.472598 -2.128551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265648 3.6730834 2.2954488 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9790625256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.505858500 A.U. after 13 cycles Convg = 0.1660D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022973383 -0.006138768 0.025502512 2 6 -0.061986082 0.049713583 0.068134605 3 6 -0.028121970 -0.010995968 -0.017437957 4 6 -0.024858541 -0.009884712 -0.017338904 5 6 0.068646081 -0.005375507 -0.081074704 6 6 0.022211513 -0.005410163 0.022218709 7 1 0.010377200 -0.005227293 -0.009561622 8 1 -0.015005620 0.006892600 0.017075704 9 1 0.015318270 -0.005910966 -0.017558766 10 1 -0.001064148 0.000366983 0.006531605 11 1 -0.007080512 0.001621575 0.012667438 12 1 0.005210347 -0.002537898 -0.003488838 13 1 0.008226318 -0.005431759 -0.011369220 14 1 0.002835173 -0.002763685 -0.005484931 15 1 -0.006264256 -0.000127347 0.002161440 16 1 -0.011417154 0.001209327 0.009022930 ------------------------------------------------------------------- Cartesian Forces: Max 0.081074704 RMS 0.024552431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044665788 RMS 0.017647113 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05627 0.01839 0.01928 0.02070 0.03279 Eigenvalues --- 0.03568 0.04172 0.05415 0.05425 0.05486 Eigenvalues --- 0.05580 0.00705 0.06125 0.07351 0.07358 Eigenvalues --- 0.07862 0.07887 0.07912 0.08376 0.08398 Eigenvalues --- 0.08490 0.10224 0.12236 0.15973 0.15981 Eigenvalues --- 0.17313 0.17659 0.34152 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36061 0.36062 0.36063 Eigenvalues --- 0.36063 0.36367 0.39109 0.40749 0.41493 Eigenvalues --- 0.42821 0.559431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06661 0.00418 0.00347 -0.06661 0.00000 R6 R7 R8 R9 R10 1 0.57822 -0.00418 -0.00347 -0.06655 -0.00347 R11 R12 R13 R14 R15 1 -0.00418 0.06655 0.00000 0.00347 0.00418 R16 A1 A2 A3 A4 1 -0.57822 -0.03163 -0.02661 -0.02603 0.00000 A5 A6 A7 A8 A9 1 -0.01308 0.01308 -0.11209 0.03163 0.02661 A10 A11 A12 A13 A14 1 -0.04382 -0.00816 0.02603 -0.11234 0.00094 A15 A16 A17 A18 A19 1 -0.03481 0.01813 0.02339 0.02670 0.00000 A20 A21 A22 A23 A24 1 0.01309 -0.01309 -0.01813 -0.02339 -0.02670 A25 A26 A27 A28 A29 1 0.11209 0.04382 0.00816 0.11234 -0.00094 A30 D1 D2 D3 D4 1 0.03481 0.17008 0.16975 -0.01332 -0.01365 D5 D6 D7 D8 D9 1 0.05608 0.17008 -0.01332 0.05575 0.16975 D10 D11 D12 D13 D14 1 -0.01365 -0.00003 -0.01328 0.00079 0.00460 D15 D16 D17 D18 D19 1 -0.00864 0.00543 0.00750 -0.00574 0.00832 D20 D21 D22 D23 D24 1 -0.05614 -0.05580 0.00596 0.00630 -0.16276 D25 D26 D27 D28 D29 1 -0.16243 0.00596 -0.16276 0.00630 -0.16243 D30 D31 D32 D33 D34 1 0.05608 0.05575 -0.00003 -0.01328 0.00079 D35 D36 D37 D38 D39 1 0.00460 -0.00864 0.00543 0.00750 -0.00574 D40 D41 D42 1 0.00832 -0.05614 -0.05580 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06661 0.06661 0.00000 0.05627 2 R2 0.00418 0.00418 -0.00007 0.01839 3 R3 0.00347 0.00347 -0.00017 0.01928 4 R4 -0.06661 -0.06661 0.00292 0.02070 5 R5 0.00000 0.00000 -0.00012 0.03279 6 R6 0.57822 0.57822 -0.01404 0.03568 7 R7 -0.00418 -0.00418 0.00000 0.04172 8 R8 -0.00347 -0.00347 -0.01253 0.05415 9 R9 -0.06655 -0.06655 0.00000 0.05425 10 R10 -0.00347 -0.00347 -0.00375 0.05486 11 R11 -0.00418 -0.00418 0.00000 0.05580 12 R12 0.06655 0.06655 0.00000 0.00705 13 R13 0.00000 0.00000 0.00000 0.06125 14 R14 0.00347 0.00347 0.00439 0.07351 15 R15 0.00418 0.00418 0.00000 0.07358 16 R16 -0.57822 -0.57822 -0.00595 0.07862 17 A1 -0.03163 -0.03163 0.00000 0.07887 18 A2 -0.02661 -0.02661 0.00071 0.07912 19 A3 -0.02603 -0.02603 -0.00828 0.08376 20 A4 0.00000 0.00000 0.00000 0.08398 21 A5 -0.01308 -0.01308 0.00000 0.08490 22 A6 0.01308 0.01308 0.00000 0.10224 23 A7 -0.11209 -0.11209 -0.00015 0.12236 24 A8 0.03163 0.03163 0.00000 0.15973 25 A9 0.02661 0.02661 0.00000 0.15981 26 A10 -0.04382 -0.04382 -0.02498 0.17313 27 A11 -0.00816 -0.00816 0.00000 0.17659 28 A12 0.02603 0.02603 0.01395 0.34152 29 A13 -0.11234 -0.11234 0.00000 0.36029 30 A14 0.00094 0.00094 -0.00032 0.36030 31 A15 -0.03481 -0.03481 0.00000 0.36030 32 A16 0.01813 0.01813 -0.00295 0.36031 33 A17 0.02339 0.02339 0.00000 0.36061 34 A18 0.02670 0.02670 -0.00403 0.36062 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01309 0.01309 -0.00004 0.36063 37 A21 -0.01309 -0.01309 0.00004 0.36367 38 A22 -0.01813 -0.01813 0.00022 0.39109 39 A23 -0.02339 -0.02339 -0.00943 0.40749 40 A24 -0.02670 -0.02670 0.00000 0.41493 41 A25 0.11209 0.11209 0.00000 0.42821 42 A26 0.04382 0.04382 -0.07361 0.55943 43 A27 0.00816 0.00816 0.000001000.00000 44 A28 0.11234 0.11234 0.000001000.00000 45 A29 -0.00094 -0.00094 0.000001000.00000 46 A30 0.03481 0.03481 0.000001000.00000 47 D1 0.17008 0.17008 0.000001000.00000 48 D2 0.16975 0.16975 0.000001000.00000 49 D3 -0.01332 -0.01332 0.000001000.00000 50 D4 -0.01365 -0.01365 0.000001000.00000 51 D5 0.05608 0.05608 0.000001000.00000 52 D6 0.17008 0.17008 0.000001000.00000 53 D7 -0.01332 -0.01332 0.000001000.00000 54 D8 0.05575 0.05575 0.000001000.00000 55 D9 0.16975 0.16975 0.000001000.00000 56 D10 -0.01365 -0.01365 0.000001000.00000 57 D11 -0.00003 -0.00003 0.000001000.00000 58 D12 -0.01328 -0.01328 0.000001000.00000 59 D13 0.00079 0.00079 0.000001000.00000 60 D14 0.00460 0.00460 0.000001000.00000 61 D15 -0.00864 -0.00864 0.000001000.00000 62 D16 0.00543 0.00543 0.000001000.00000 63 D17 0.00750 0.00750 0.000001000.00000 64 D18 -0.00574 -0.00574 0.000001000.00000 65 D19 0.00832 0.00832 0.000001000.00000 66 D20 -0.05614 -0.05614 0.000001000.00000 67 D21 -0.05580 -0.05580 0.000001000.00000 68 D22 0.00596 0.00596 0.000001000.00000 69 D23 0.00630 0.00630 0.000001000.00000 70 D24 -0.16276 -0.16276 0.000001000.00000 71 D25 -0.16243 -0.16243 0.000001000.00000 72 D26 0.00596 0.00596 0.000001000.00000 73 D27 -0.16276 -0.16276 0.000001000.00000 74 D28 0.00630 0.00630 0.000001000.00000 75 D29 -0.16243 -0.16243 0.000001000.00000 76 D30 0.05608 0.05608 0.000001000.00000 77 D31 0.05575 0.05575 0.000001000.00000 78 D32 -0.00003 -0.00003 0.000001000.00000 79 D33 -0.01328 -0.01328 0.000001000.00000 80 D34 0.00079 0.00079 0.000001000.00000 81 D35 0.00460 0.00460 0.000001000.00000 82 D36 -0.00864 -0.00864 0.000001000.00000 83 D37 0.00543 0.00543 0.000001000.00000 84 D38 0.00750 0.00750 0.000001000.00000 85 D39 -0.00574 -0.00574 0.000001000.00000 86 D40 0.00832 0.00832 0.000001000.00000 87 D41 -0.05614 -0.05614 0.000001000.00000 88 D42 -0.05580 -0.05580 0.000001000.00000 RFO step: Lambda0=5.626656063D-02 Lambda=-2.05945345D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.03724461 RMS(Int)= 0.00119773 Iteration 2 RMS(Cart)= 0.00128611 RMS(Int)= 0.00049086 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00049086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64697 -0.04368 0.00000 -0.02799 -0.02801 2.61896 R2 2.03794 -0.00407 0.00000 -0.00442 -0.00442 2.03352 R3 2.03871 -0.00294 0.00000 -0.00258 -0.00258 2.03613 R4 2.64697 -0.04368 0.00000 -0.02798 -0.02801 2.61896 R5 2.02546 -0.00660 0.00000 0.00829 0.00829 2.03374 R6 4.63334 0.04373 0.00000 -0.00881 -0.00879 4.62456 R7 2.03794 -0.00407 0.00000 -0.00442 -0.00442 2.03352 R8 2.03871 -0.00294 0.00000 -0.00258 -0.00258 2.03613 R9 2.64557 -0.04467 0.00000 -0.02864 -0.02862 2.61695 R10 2.03863 -0.00311 0.00000 -0.00278 -0.00278 2.03585 R11 2.03786 -0.00421 0.00000 -0.00455 -0.00455 2.03331 R12 2.64557 -0.04467 0.00000 -0.02865 -0.02862 2.61695 R13 2.02539 -0.00672 0.00000 0.00819 0.00819 2.03358 R14 2.03863 -0.00311 0.00000 -0.00278 -0.00278 2.03585 R15 2.03786 -0.00421 0.00000 -0.00455 -0.00455 2.03331 R16 4.63334 0.04373 0.00000 -0.00877 -0.00879 4.62456 A1 2.09779 -0.00254 0.00000 0.00346 0.00356 2.10135 A2 2.07870 -0.00300 0.00000 0.00274 0.00289 2.08159 A3 1.98869 0.00695 0.00000 0.01232 0.01132 2.00002 A4 2.19952 0.01433 0.00000 -0.02780 -0.02875 2.17077 A5 2.04134 -0.00753 0.00000 0.01237 0.01164 2.05298 A6 2.04134 -0.00753 0.00000 0.01237 0.01164 2.05298 A7 1.47335 0.01985 0.00000 0.03306 0.03436 1.50771 A8 2.09779 -0.00254 0.00000 0.00346 0.00356 2.10135 A9 2.07870 -0.00300 0.00000 0.00274 0.00289 2.08159 A10 1.81982 0.00333 0.00000 -0.03212 -0.03299 1.78683 A11 1.88119 -0.02696 0.00000 -0.03723 -0.03774 1.84345 A12 1.98869 0.00695 0.00000 0.01232 0.01132 2.00002 A13 1.47433 0.02040 0.00000 0.03378 0.03510 1.50943 A14 1.85975 -0.02683 0.00000 -0.03400 -0.03442 1.82533 A15 1.79965 0.00349 0.00000 -0.02866 -0.02945 1.77021 A16 2.09440 -0.00352 0.00000 -0.00150 -0.00138 2.09302 A17 2.11175 -0.00318 0.00000 -0.00085 -0.00074 2.11101 A18 1.98056 0.00734 0.00000 0.01481 0.01414 1.99470 A19 2.19913 0.01405 0.00000 -0.02849 -0.02945 2.16969 A20 2.04152 -0.00739 0.00000 0.01272 0.01201 2.05353 A21 2.04152 -0.00739 0.00000 0.01272 0.01201 2.05353 A22 2.09440 -0.00352 0.00000 -0.00150 -0.00138 2.09302 A23 2.11175 -0.00318 0.00000 -0.00085 -0.00074 2.11101 A24 1.98056 0.00734 0.00000 0.01481 0.01414 1.99470 A25 1.47335 0.01985 0.00000 0.03305 0.03436 1.50771 A26 1.81982 0.00333 0.00000 -0.03212 -0.03299 1.78683 A27 1.88119 -0.02696 0.00000 -0.03723 -0.03774 1.84345 A28 1.47433 0.02040 0.00000 0.03377 0.03510 1.50943 A29 1.85975 -0.02683 0.00000 -0.03400 -0.03442 1.82533 A30 1.79965 0.00349 0.00000 -0.02866 -0.02945 1.77021 D1 -2.71747 -0.02197 0.00000 -0.09201 -0.09165 -2.80912 D2 0.47380 -0.00353 0.00000 -0.01629 -0.01624 0.45757 D3 -0.10892 -0.01697 0.00000 -0.04972 -0.04963 -0.15855 D4 3.08235 0.00147 0.00000 0.02600 0.02578 3.10814 D5 -1.76323 0.03714 0.00000 0.07395 0.07353 -1.68969 D6 2.71747 0.02197 0.00000 0.09200 0.09165 2.80912 D7 0.10892 0.01697 0.00000 0.04972 0.04963 0.15855 D8 1.32869 0.01869 0.00000 -0.00177 -0.00188 1.32681 D9 -0.47380 0.00353 0.00000 0.01628 0.01624 -0.45757 D10 -3.08235 -0.00147 0.00000 -0.02599 -0.02578 -3.10814 D11 -0.00025 -0.00014 0.00000 -0.00037 -0.00036 -0.00061 D12 2.08873 0.00047 0.00000 0.00577 0.00552 2.09425 D13 -2.10468 -0.00132 0.00000 -0.00599 -0.00574 -2.11042 D14 2.09018 0.00204 0.00000 0.00998 0.00965 2.09983 D15 -2.10403 0.00266 0.00000 0.01613 0.01554 -2.08850 D16 -0.01426 0.00087 0.00000 0.00437 0.00427 -0.00998 D17 -2.07379 -0.00144 0.00000 -0.01117 -0.01081 -2.08460 D18 0.01519 -0.00082 0.00000 -0.00502 -0.00493 0.01026 D19 2.10496 -0.00261 0.00000 -0.01678 -0.01619 2.08877 D20 1.76260 -0.03730 0.00000 -0.07451 -0.07408 1.68853 D21 -1.32902 -0.01888 0.00000 0.00058 0.00071 -1.32831 D22 -0.08647 -0.01773 0.00000 -0.05443 -0.05438 -0.14085 D23 3.10510 0.00069 0.00000 0.02066 0.02041 3.12550 D24 -2.74051 -0.02121 0.00000 -0.08792 -0.08754 -2.82804 D25 0.45106 -0.00280 0.00000 -0.01283 -0.01275 0.43831 D26 0.08647 0.01773 0.00000 0.05443 0.05438 0.14085 D27 2.74051 0.02121 0.00000 0.08793 0.08754 2.82804 D28 -3.10510 -0.00069 0.00000 -0.02066 -0.02041 -3.12550 D29 -0.45106 0.00280 0.00000 0.01284 0.01275 -0.43831 D30 1.76323 -0.03714 0.00000 -0.07395 -0.07353 1.68969 D31 -1.32869 -0.01869 0.00000 0.00176 0.00188 -1.32681 D32 0.00025 0.00014 0.00000 0.00037 0.00036 0.00061 D33 -2.08873 -0.00047 0.00000 -0.00577 -0.00552 -2.09425 D34 2.10468 0.00132 0.00000 0.00599 0.00574 2.11042 D35 -2.09018 -0.00204 0.00000 -0.00998 -0.00965 -2.09983 D36 2.10403 -0.00266 0.00000 -0.01613 -0.01554 2.08850 D37 0.01426 -0.00087 0.00000 -0.00437 -0.00427 0.00998 D38 2.07379 0.00144 0.00000 0.01117 0.01081 2.08460 D39 -0.01519 0.00082 0.00000 0.00502 0.00493 -0.01026 D40 -2.10496 0.00261 0.00000 0.01678 0.01619 -2.08877 D41 -1.76260 0.03730 0.00000 0.07451 0.07408 -1.68853 D42 1.32902 0.01888 0.00000 -0.00058 -0.00071 1.32831 Item Value Threshold Converged? Maximum Force 0.044666 0.000450 NO RMS Force 0.017647 0.000300 NO Maximum Displacement 0.100326 0.001800 NO RMS Displacement 0.037786 0.001200 NO Predicted change in Energy=-2.693349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708851 0.062951 -0.700168 2 6 0 -1.794714 -0.486829 0.184593 3 6 0 -0.836970 0.240895 0.872959 4 6 0 0.714886 -0.417092 -0.901196 5 6 0 -0.351242 -1.098709 -1.463799 6 6 0 -1.155023 -0.594849 -2.472666 7 1 0 -3.602084 -0.475611 -0.964866 8 1 0 -1.754062 -1.559790 0.257588 9 1 0 -0.640874 -2.032224 -1.013568 10 1 0 -0.891097 0.329576 -2.958894 11 1 0 -1.772164 -1.246556 -3.066090 12 1 0 -2.793662 1.134700 -0.771662 13 1 0 -0.369651 -0.168331 1.751666 14 1 0 -0.871629 1.317411 0.843612 15 1 0 1.045065 0.513630 -1.331745 16 1 0 1.471034 -0.938252 -0.340510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385895 0.000000 3 C 2.451598 1.385895 0.000000 4 C 3.463067 2.735305 2.447209 0.000000 5 C 2.736953 2.274908 2.736953 1.384829 0.000000 6 C 2.447209 2.735305 3.463067 2.449015 1.384829 7 H 1.076094 2.141953 3.396592 4.317836 3.347411 8 H 2.112394 1.076210 2.112394 2.957067 2.267967 9 H 2.960491 2.270503 2.960491 2.111720 1.076125 10 H 2.911557 3.371135 3.833262 2.714924 2.136996 11 H 2.861779 3.338357 4.313143 3.400028 2.146675 12 H 1.077474 2.131120 2.707824 3.838586 3.381211 13 H 3.396592 2.141953 1.076094 2.876766 3.347411 14 H 2.707824 2.131120 1.077474 2.927437 3.381211 15 H 3.833262 3.371135 2.911557 1.077328 2.136996 16 H 4.313143 3.338357 2.861779 1.075982 2.146675 6 7 8 9 10 6 C 0.000000 7 H 2.876766 0.000000 8 H 2.957067 2.466784 0.000000 9 H 2.111720 3.345770 1.754485 0.000000 10 H 1.077328 3.460335 3.828860 3.070016 0.000000 11 H 1.075982 2.891038 3.338454 2.471829 1.808856 12 H 2.927437 1.812174 3.066007 3.836980 3.008648 13 H 4.317836 4.233508 2.466784 3.345770 4.765416 14 H 3.838586 3.733752 3.066007 3.836980 3.928772 15 H 2.714924 4.765416 3.828860 3.070016 2.535787 16 H 3.400028 5.132288 3.338454 2.471829 3.747398 11 12 13 14 15 11 H 0.000000 12 H 3.460958 0.000000 13 H 5.132288 3.733752 0.000000 14 H 4.761371 2.517280 1.812174 0.000000 15 H 3.747398 3.928772 3.460335 3.008648 0.000000 16 H 4.247608 4.761371 2.891038 3.460958 1.808856 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.198286 1.222289 1.225799 2 6 0 0.442494 1.135563 0.000000 3 6 0 -0.198286 1.222289 -1.225799 4 6 0 -0.198286 -1.224920 -1.224507 5 6 0 0.442815 -1.139345 0.000000 6 6 0 -0.198286 -1.224920 1.224507 7 1 0 0.359556 1.452484 2.116754 8 1 0 1.486489 0.874214 0.000000 9 1 0 1.487288 -0.880272 0.000000 10 1 0 -1.239994 -1.496210 1.267893 11 1 0 0.352504 -1.438536 2.123804 12 1 0 -1.235444 1.512420 1.258640 13 1 0 0.359556 1.452484 -2.116754 14 1 0 -1.235444 1.512420 -1.258640 15 1 0 -1.239994 -1.496210 -1.267893 16 1 0 0.352504 -1.438536 -2.123804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4202053 3.6164537 2.3116818 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5186841976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.534392861 A.U. after 12 cycles Convg = 0.3484D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013797812 -0.006478692 0.012540635 2 6 -0.044487778 0.035616749 0.048907734 3 6 -0.013860299 -0.009107913 -0.010703206 4 6 -0.015166148 -0.006402499 -0.005621274 5 6 0.049234747 -0.004098594 -0.058121375 6 6 0.008734990 -0.004130421 0.014465211 7 1 0.007807201 -0.004146939 -0.008082909 8 1 -0.011812246 0.007425722 0.013215567 9 1 0.012476125 -0.002836104 -0.014524678 10 1 -0.001088081 0.000201267 0.004693764 11 1 -0.006187199 0.001366968 0.009396524 12 1 0.003815933 -0.002053572 -0.002887748 13 1 0.007084157 -0.004215673 -0.008690553 14 1 0.002423928 -0.002185898 -0.004057587 15 1 -0.004441050 -0.000117472 0.001875933 16 1 -0.008332091 0.001163072 0.007593960 ------------------------------------------------------------------- Cartesian Forces: Max 0.058121375 RMS 0.017218975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029039201 RMS 0.012382268 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05591 0.01328 0.01843 0.01953 0.02423 Eigenvalues --- 0.03381 0.04294 0.05332 0.05587 0.00675 Eigenvalues --- 0.05691 0.05732 0.06209 0.07406 0.07584 Eigenvalues --- 0.07833 0.07906 0.08013 0.08221 0.08302 Eigenvalues --- 0.08336 0.10145 0.12344 0.15868 0.15871 Eigenvalues --- 0.16212 0.17564 0.33744 0.36026 0.36029 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.39206 0.39910 0.41413 Eigenvalues --- 0.42877 0.544781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06646 0.00418 0.00347 -0.06646 0.00000 R6 R7 R8 R9 R10 1 0.57700 -0.00418 -0.00347 -0.06636 -0.00347 R11 R12 R13 R14 R15 1 -0.00418 0.06636 0.00000 0.00347 0.00418 R16 A1 A2 A3 A4 1 -0.57700 -0.03005 -0.02430 -0.02342 0.00000 A5 A6 A7 A8 A9 1 -0.01300 0.01300 -0.11174 0.03005 0.02430 A10 A11 A12 A13 A14 1 -0.04231 -0.00941 0.02342 -0.11225 -0.00049 A15 A16 A17 A18 A19 1 -0.03343 0.01636 0.02234 0.02534 0.00000 A20 A21 A22 A23 A24 1 0.01302 -0.01302 -0.01636 -0.02234 -0.02534 A25 A26 A27 A28 A29 1 0.11174 0.04231 0.00941 0.11225 0.00049 A30 D1 D2 D3 D4 1 0.03343 0.17142 0.17057 -0.01301 -0.01386 D5 D6 D7 D8 D9 1 0.05863 0.17142 -0.01301 0.05778 0.17057 D10 D11 D12 D13 D14 1 -0.01386 -0.00009 -0.01291 0.00105 0.00411 D15 D16 D17 D18 D19 1 -0.00872 0.00525 0.00728 -0.00555 0.00842 D20 D21 D22 D23 D24 1 -0.05877 -0.05792 0.00535 0.00620 -0.16381 D25 D26 D27 D28 D29 1 -0.16295 0.00535 -0.16381 0.00620 -0.16295 D30 D31 D32 D33 D34 1 0.05863 0.05778 -0.00009 -0.01291 0.00105 D35 D36 D37 D38 D39 1 0.00411 -0.00872 0.00525 0.00728 -0.00555 D40 D41 D42 1 0.00842 -0.05877 -0.05792 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06646 0.06646 0.00000 0.05591 2 R2 0.00418 0.00418 -0.01932 0.01328 3 R3 0.00347 0.00347 0.00021 0.01843 4 R4 -0.06646 -0.06646 -0.00007 0.01953 5 R5 0.00000 0.00000 0.00928 0.02423 6 R6 0.57700 0.57700 0.00001 0.03381 7 R7 -0.00418 -0.00418 0.00000 0.04294 8 R8 -0.00347 -0.00347 0.00940 0.05332 9 R9 -0.06636 -0.06636 0.00000 0.05587 10 R10 -0.00347 -0.00347 0.00000 0.00675 11 R11 -0.00418 -0.00418 -0.00002 0.05691 12 R12 0.06636 0.06636 0.00000 0.05732 13 R13 0.00000 0.00000 0.00000 0.06209 14 R14 0.00347 0.00347 0.00000 0.07406 15 R15 0.00418 0.00418 0.00018 0.07584 16 R16 -0.57700 -0.57700 0.00161 0.07833 17 A1 -0.03005 -0.03005 0.00718 0.07906 18 A2 -0.02430 -0.02430 0.00000 0.08013 19 A3 -0.02342 -0.02342 0.00000 0.08221 20 A4 0.00000 0.00000 -0.00087 0.08302 21 A5 -0.01300 -0.01300 0.00000 0.08336 22 A6 0.01300 0.01300 -0.00002 0.10145 23 A7 -0.11174 -0.11174 -0.00002 0.12344 24 A8 0.03005 0.03005 0.00000 0.15868 25 A9 0.02430 0.02430 0.00000 0.15871 26 A10 -0.04231 -0.04231 -0.01883 0.16212 27 A11 -0.00941 -0.00941 0.00000 0.17564 28 A12 0.02342 0.02342 0.01099 0.33744 29 A13 -0.11225 -0.11225 -0.00192 0.36026 30 A14 -0.00049 -0.00049 0.00000 0.36029 31 A15 -0.03343 -0.03343 0.00000 0.36030 32 A16 0.01636 0.01636 -0.00013 0.36030 33 A17 0.02234 0.02234 0.00000 0.36061 34 A18 0.02534 0.02534 -0.00014 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01302 0.01302 -0.00235 0.36067 37 A21 -0.01302 -0.01302 0.00001 0.36367 38 A22 -0.01636 -0.01636 0.00025 0.39206 39 A23 -0.02234 -0.02234 -0.00183 0.39910 40 A24 -0.02534 -0.02534 0.00000 0.41413 41 A25 0.11174 0.11174 0.00000 0.42877 42 A26 0.04231 0.04231 -0.04777 0.54478 43 A27 0.00941 0.00941 0.000001000.00000 44 A28 0.11225 0.11225 0.000001000.00000 45 A29 0.00049 0.00049 0.000001000.00000 46 A30 0.03343 0.03343 0.000001000.00000 47 D1 0.17142 0.17142 0.000001000.00000 48 D2 0.17057 0.17057 0.000001000.00000 49 D3 -0.01301 -0.01301 0.000001000.00000 50 D4 -0.01386 -0.01386 0.000001000.00000 51 D5 0.05863 0.05863 0.000001000.00000 52 D6 0.17142 0.17142 0.000001000.00000 53 D7 -0.01301 -0.01301 0.000001000.00000 54 D8 0.05778 0.05778 0.000001000.00000 55 D9 0.17057 0.17057 0.000001000.00000 56 D10 -0.01386 -0.01386 0.000001000.00000 57 D11 -0.00009 -0.00009 0.000001000.00000 58 D12 -0.01291 -0.01291 0.000001000.00000 59 D13 0.00105 0.00105 0.000001000.00000 60 D14 0.00411 0.00411 0.000001000.00000 61 D15 -0.00872 -0.00872 0.000001000.00000 62 D16 0.00525 0.00525 0.000001000.00000 63 D17 0.00728 0.00728 0.000001000.00000 64 D18 -0.00555 -0.00555 0.000001000.00000 65 D19 0.00842 0.00842 0.000001000.00000 66 D20 -0.05877 -0.05877 0.000001000.00000 67 D21 -0.05792 -0.05792 0.000001000.00000 68 D22 0.00535 0.00535 0.000001000.00000 69 D23 0.00620 0.00620 0.000001000.00000 70 D24 -0.16381 -0.16381 0.000001000.00000 71 D25 -0.16295 -0.16295 0.000001000.00000 72 D26 0.00535 0.00535 0.000001000.00000 73 D27 -0.16381 -0.16381 0.000001000.00000 74 D28 0.00620 0.00620 0.000001000.00000 75 D29 -0.16295 -0.16295 0.000001000.00000 76 D30 0.05863 0.05863 0.000001000.00000 77 D31 0.05778 0.05778 0.000001000.00000 78 D32 -0.00009 -0.00009 0.000001000.00000 79 D33 -0.01291 -0.01291 0.000001000.00000 80 D34 0.00105 0.00105 0.000001000.00000 81 D35 0.00411 0.00411 0.000001000.00000 82 D36 -0.00872 -0.00872 0.000001000.00000 83 D37 0.00525 0.00525 0.000001000.00000 84 D38 0.00728 0.00728 0.000001000.00000 85 D39 -0.00555 -0.00555 0.000001000.00000 86 D40 0.00842 0.00842 0.000001000.00000 87 D41 -0.05877 -0.05877 0.000001000.00000 88 D42 -0.05792 -0.05792 0.000001000.00000 RFO step: Lambda0=5.591142539D-02 Lambda=-2.09109268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.04154355 RMS(Int)= 0.00127376 Iteration 2 RMS(Cart)= 0.00149081 RMS(Int)= 0.00042054 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00042054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61896 -0.02435 0.00000 -0.00068 -0.00068 2.61828 R2 2.03352 -0.00242 0.00000 -0.00141 -0.00141 2.03212 R3 2.03613 -0.00215 0.00000 -0.00187 -0.00187 2.03426 R4 2.61896 -0.02435 0.00000 -0.00067 -0.00068 2.61828 R5 2.03374 -0.00695 0.00000 -0.00110 -0.00110 2.03264 R6 4.62456 0.02775 0.00000 -0.06962 -0.06959 4.55497 R7 2.03352 -0.00242 0.00000 -0.00141 -0.00141 2.03212 R8 2.03613 -0.00215 0.00000 -0.00187 -0.00187 2.03426 R9 2.61695 -0.02448 0.00000 0.00052 0.00053 2.61747 R10 2.03585 -0.00221 0.00000 -0.00181 -0.00180 2.03405 R11 2.03331 -0.00246 0.00000 -0.00132 -0.00131 2.03200 R12 2.61695 -0.02448 0.00000 0.00051 0.00053 2.61747 R13 2.03358 -0.00697 0.00000 -0.00098 -0.00098 2.03260 R14 2.03585 -0.00221 0.00000 -0.00181 -0.00180 2.03405 R15 2.03331 -0.00246 0.00000 -0.00132 -0.00131 2.03200 R16 4.62456 0.02775 0.00000 -0.06955 -0.06959 4.55497 A1 2.10135 -0.00142 0.00000 0.00692 0.00702 2.10837 A2 2.08159 -0.00199 0.00000 -0.00010 0.00017 2.08176 A3 2.00002 0.00476 0.00000 0.00648 0.00559 2.00560 A4 2.17077 0.00965 0.00000 -0.02325 -0.02372 2.14705 A5 2.05298 -0.00555 0.00000 0.00881 0.00842 2.06140 A6 2.05298 -0.00555 0.00000 0.00881 0.00842 2.06140 A7 1.50771 0.01576 0.00000 0.03740 0.03850 1.54621 A8 2.10135 -0.00142 0.00000 0.00692 0.00702 2.10837 A9 2.08159 -0.00199 0.00000 -0.00011 0.00017 2.08176 A10 1.78683 0.00196 0.00000 -0.02509 -0.02596 1.76087 A11 1.84345 -0.02135 0.00000 -0.04042 -0.04085 1.80260 A12 2.00002 0.00476 0.00000 0.00647 0.00559 2.00560 A13 1.50943 0.01593 0.00000 0.03727 0.03837 1.54780 A14 1.82533 -0.02104 0.00000 -0.03705 -0.03738 1.78796 A15 1.77021 0.00234 0.00000 -0.02145 -0.02223 1.74798 A16 2.09302 -0.00238 0.00000 -0.00305 -0.00280 2.09022 A17 2.11101 -0.00186 0.00000 0.00452 0.00460 2.11561 A18 1.99470 0.00499 0.00000 0.00726 0.00664 2.00133 A19 2.16969 0.00949 0.00000 -0.02328 -0.02376 2.14593 A20 2.05353 -0.00546 0.00000 0.00880 0.00841 2.06194 A21 2.05353 -0.00546 0.00000 0.00880 0.00841 2.06194 A22 2.09302 -0.00238 0.00000 -0.00304 -0.00280 2.09022 A23 2.11101 -0.00186 0.00000 0.00453 0.00460 2.11561 A24 1.99470 0.00499 0.00000 0.00726 0.00664 2.00133 A25 1.50771 0.01576 0.00000 0.03739 0.03850 1.54621 A26 1.78683 0.00196 0.00000 -0.02510 -0.02596 1.76087 A27 1.84345 -0.02135 0.00000 -0.04042 -0.04085 1.80260 A28 1.50943 0.01593 0.00000 0.03725 0.03837 1.54780 A29 1.82533 -0.02104 0.00000 -0.03705 -0.03738 1.78796 A30 1.77021 0.00234 0.00000 -0.02146 -0.02223 1.74798 D1 -2.80912 -0.01747 0.00000 -0.08136 -0.08097 -2.89009 D2 0.45757 -0.00315 0.00000 -0.02786 -0.02775 0.42981 D3 -0.15855 -0.01306 0.00000 -0.04919 -0.04911 -0.20766 D4 3.10814 0.00126 0.00000 0.00431 0.00410 3.11224 D5 -1.68969 0.02890 0.00000 0.07457 0.07422 -1.61547 D6 2.80912 0.01747 0.00000 0.08134 0.08097 2.89009 D7 0.15855 0.01306 0.00000 0.04919 0.04911 0.20766 D8 1.32681 0.01457 0.00000 0.02107 0.02101 1.34782 D9 -0.45757 0.00315 0.00000 0.02784 0.02775 -0.42981 D10 -3.10814 -0.00126 0.00000 -0.00431 -0.00410 -3.11224 D11 -0.00061 -0.00008 0.00000 -0.00001 0.00001 -0.00060 D12 2.09425 0.00001 0.00000 0.00377 0.00345 2.09770 D13 -2.11042 -0.00146 0.00000 -0.01098 -0.01078 -2.12120 D14 2.09983 0.00200 0.00000 0.01383 0.01356 2.11338 D15 -2.08850 0.00208 0.00000 0.01760 0.01700 -2.07150 D16 -0.00998 0.00062 0.00000 0.00285 0.00277 -0.00722 D17 -2.08460 -0.00069 0.00000 -0.00713 -0.00671 -2.09131 D18 0.01026 -0.00061 0.00000 -0.00335 -0.00327 0.00699 D19 2.08877 -0.00207 0.00000 -0.01810 -0.01750 2.07127 D20 1.68853 -0.02904 0.00000 -0.07509 -0.07476 1.61377 D21 -1.32831 -0.01469 0.00000 -0.02111 -0.02103 -1.34934 D22 -0.14085 -0.01370 0.00000 -0.05353 -0.05351 -0.19436 D23 3.12550 0.00064 0.00000 0.00045 0.00021 3.12572 D24 -2.82804 -0.01687 0.00000 -0.07755 -0.07716 -2.90520 D25 0.43831 -0.00252 0.00000 -0.02357 -0.02344 0.41487 D26 0.14085 0.01370 0.00000 0.05353 0.05351 0.19436 D27 2.82804 0.01687 0.00000 0.07757 0.07716 2.90520 D28 -3.12550 -0.00064 0.00000 -0.00045 -0.00021 -3.12572 D29 -0.43831 0.00252 0.00000 0.02359 0.02344 -0.41487 D30 1.68969 -0.02890 0.00000 -0.07458 -0.07422 1.61547 D31 -1.32681 -0.01457 0.00000 -0.02108 -0.02101 -1.34782 D32 0.00061 0.00008 0.00000 0.00001 -0.00001 0.00060 D33 -2.09425 -0.00001 0.00000 -0.00377 -0.00345 -2.09770 D34 2.11042 0.00146 0.00000 0.01098 0.01078 2.12120 D35 -2.09983 -0.00200 0.00000 -0.01383 -0.01356 -2.11338 D36 2.08850 -0.00208 0.00000 -0.01760 -0.01700 2.07150 D37 0.00998 -0.00062 0.00000 -0.00286 -0.00277 0.00722 D38 2.08460 0.00069 0.00000 0.00713 0.00671 2.09131 D39 -0.01026 0.00061 0.00000 0.00335 0.00327 -0.00699 D40 -2.08877 0.00207 0.00000 0.01810 0.01750 -2.07127 D41 -1.68853 0.02904 0.00000 0.07510 0.07476 -1.61377 D42 1.32831 0.01469 0.00000 0.02111 0.02103 1.34934 Item Value Threshold Converged? Maximum Force 0.029039 0.000450 NO RMS Force 0.012382 0.000300 NO Maximum Displacement 0.115815 0.001800 NO RMS Displacement 0.041878 0.001200 NO Predicted change in Energy=-1.838341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691927 0.056424 -0.706990 2 6 0 -1.819766 -0.498272 0.215697 3 6 0 -0.832370 0.233196 0.855779 4 6 0 0.696644 -0.413993 -0.891568 5 6 0 -0.332071 -1.128246 -1.483269 6 6 0 -1.161773 -0.590657 -2.453380 7 1 0 -3.580010 -0.468748 -1.010110 8 1 0 -1.804708 -1.568832 0.318875 9 1 0 -0.597639 -2.080540 -1.059548 10 1 0 -0.913027 0.353946 -2.905520 11 1 0 -1.804488 -1.216544 -3.046192 12 1 0 -2.742111 1.127137 -0.806356 13 1 0 -0.329742 -0.159772 1.721411 14 1 0 -0.845351 1.307446 0.787679 15 1 0 0.993704 0.535203 -1.303106 16 1 0 1.453575 -0.906828 -0.308119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385534 0.000000 3 C 2.435456 1.385534 0.000000 4 C 3.426044 2.750537 2.410386 0.000000 5 C 2.752267 2.344480 2.752267 1.385107 0.000000 6 C 2.410386 2.750537 3.426044 2.433964 1.385107 7 H 1.075350 2.145211 3.394671 4.278646 3.347824 8 H 2.116840 1.075625 2.116840 3.009250 2.368649 9 H 3.012798 2.371374 3.012798 2.116781 1.075606 10 H 2.843685 3.360126 3.764102 2.690125 2.134760 11 H 2.807109 3.340069 4.274593 3.397375 2.149078 12 H 1.076485 2.130087 2.684946 3.769268 3.369460 13 H 3.394671 2.145211 1.075350 2.818822 3.347824 14 H 2.684946 2.130087 1.076485 2.856741 3.369460 15 H 3.764102 3.360126 2.843685 1.076374 2.134760 16 H 4.274593 3.340069 2.807109 1.075288 2.149078 6 7 8 9 10 6 C 0.000000 7 H 2.818822 0.000000 8 H 3.009250 2.475496 0.000000 9 H 2.116781 3.390406 1.902344 0.000000 10 H 1.076374 3.373752 3.858613 3.071449 0.000000 11 H 1.075288 2.803089 3.383457 2.479864 1.811334 12 H 2.856741 1.813957 3.068081 3.866789 2.889613 13 H 4.278646 4.256866 2.475496 3.390406 4.691761 14 H 3.769268 3.723609 3.068081 3.866789 3.814900 15 H 2.690125 4.691761 3.858613 3.071449 2.497240 16 H 3.397375 5.101145 3.383457 2.479864 3.733209 11 12 13 14 15 11 H 0.000000 12 H 3.374736 0.000000 13 H 5.101145 3.723609 0.000000 14 H 4.689247 2.484182 1.813957 0.000000 15 H 3.733209 3.814900 3.373752 2.889613 0.000000 16 H 4.267077 4.689247 2.803089 3.374736 1.811334 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.201785 1.204228 1.217728 2 6 0 0.458296 1.170543 0.000000 3 6 0 -0.201785 1.204228 -1.217728 4 6 0 -0.201785 -1.206158 -1.216982 5 6 0 0.458851 -1.173938 0.000000 6 6 0 -0.201785 -1.206158 1.216982 7 1 0 0.332848 1.407112 2.128433 8 1 0 1.510720 0.948342 0.000000 9 1 0 1.511731 -0.954001 0.000000 10 1 0 -1.252399 -1.438080 1.248620 11 1 0 0.327499 -1.395966 2.133538 12 1 0 -1.249196 1.451524 1.242091 13 1 0 0.332848 1.407112 -2.128433 14 1 0 -1.249196 1.451524 -1.242091 15 1 0 -1.252399 -1.438080 -1.248620 16 1 0 0.327499 -1.395966 -2.133538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4316527 3.6305199 2.3337801 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7461291056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.552564053 A.U. after 12 cycles Convg = 0.5663D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012712075 -0.009202374 0.008898065 2 6 -0.034776184 0.036128212 0.037293943 3 6 -0.009808919 -0.011343253 -0.010028550 4 6 -0.015004017 -0.007795152 -0.001830347 5 6 0.040438430 0.004630875 -0.048641969 6 6 0.005147781 -0.005879492 0.015105199 7 1 0.006457341 -0.003541642 -0.005709489 8 1 -0.008563202 0.005272089 0.009593100 9 1 0.009035847 -0.002101838 -0.010514108 10 1 -0.000834462 0.000081124 0.003645550 11 1 -0.004295034 0.000663548 0.007655428 12 1 0.003013309 -0.001683776 -0.002224659 13 1 0.004915436 -0.003688218 -0.007005304 14 1 0.001866405 -0.001792802 -0.003188516 15 1 -0.003442701 -0.000166819 0.001453589 16 1 -0.006862104 0.000419518 0.005498066 ------------------------------------------------------------------- Cartesian Forces: Max 0.048641969 RMS 0.014388757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023688305 RMS 0.009961263 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.05551 0.01626 0.01823 0.01978 0.02269 Eigenvalues --- 0.03503 0.04424 0.00661 0.05706 0.05763 Eigenvalues --- 0.05784 0.05889 0.06387 0.07472 0.07554 Eigenvalues --- 0.07757 0.07842 0.08008 0.08073 0.08254 Eigenvalues --- 0.08672 0.09933 0.12647 0.15723 0.15736 Eigenvalues --- 0.16230 0.17601 0.33761 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36066 0.36367 0.39214 0.40019 0.41334 Eigenvalues --- 0.42917 0.542911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06642 0.00418 0.00347 -0.06642 0.00000 R6 R7 R8 R9 R10 1 0.57677 -0.00418 -0.00347 -0.06628 -0.00347 R11 R12 R13 R14 R15 1 -0.00418 0.06628 0.00000 0.00347 0.00418 R16 A1 A2 A3 A4 1 -0.57677 -0.02940 -0.02202 -0.02114 0.00000 A5 A6 A7 A8 A9 1 -0.01302 0.01302 -0.11047 0.02940 0.02202 A10 A11 A12 A13 A14 1 -0.04146 -0.01051 0.02114 -0.11111 -0.00171 A15 A16 A17 A18 A19 1 -0.03262 0.01453 0.02210 0.02414 0.00000 A20 A21 A22 A23 A24 1 0.01305 -0.01305 -0.01453 -0.02210 -0.02414 A25 A26 A27 A28 A29 1 0.11047 0.04146 0.01051 0.11111 0.00171 A30 D1 D2 D3 D4 1 0.03262 0.17226 0.17101 -0.01272 -0.01397 D5 D6 D7 D8 D9 1 0.06003 0.17226 -0.01272 0.05878 0.17101 D10 D11 D12 D13 D14 1 -0.01397 -0.00012 -0.01222 0.00182 0.00312 D15 D16 D17 D18 D19 1 -0.00898 0.00507 0.00675 -0.00536 0.00869 D20 D21 D22 D23 D24 1 -0.06021 -0.05895 0.00485 0.00611 -0.16449 D25 D26 D27 D28 D29 1 -0.16323 0.00485 -0.16449 0.00611 -0.16323 D30 D31 D32 D33 D34 1 0.06003 0.05878 -0.00012 -0.01222 0.00182 D35 D36 D37 D38 D39 1 0.00312 -0.00898 0.00507 0.00675 -0.00536 D40 D41 D42 1 0.00869 -0.06021 -0.05895 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06642 0.06642 0.00000 0.05551 2 R2 0.00418 0.00418 -0.01795 0.01626 3 R3 0.00347 0.00347 0.00025 0.01823 4 R4 -0.06642 -0.06642 -0.00026 0.01978 5 R5 0.00000 0.00000 0.00183 0.02269 6 R6 0.57677 0.57677 -0.00009 0.03503 7 R7 -0.00418 -0.00418 0.00000 0.04424 8 R8 -0.00347 -0.00347 0.00000 0.00661 9 R9 -0.06628 -0.06628 0.00000 0.05706 10 R10 -0.00347 -0.00347 0.00000 0.05763 11 R11 -0.00418 -0.00418 0.00931 0.05784 12 R12 0.06628 0.06628 -0.00023 0.05889 13 R13 0.00000 0.00000 0.00000 0.06387 14 R14 0.00347 0.00347 0.00000 0.07472 15 R15 0.00418 0.00418 0.00155 0.07554 16 R16 -0.57677 -0.57677 0.00073 0.07757 17 A1 -0.02940 -0.02940 0.00501 0.07842 18 A2 -0.02202 -0.02202 0.00000 0.08008 19 A3 -0.02114 -0.02114 0.00000 0.08073 20 A4 0.00000 0.00000 0.00000 0.08254 21 A5 -0.01302 -0.01302 0.00259 0.08672 22 A6 0.01302 0.01302 0.00001 0.09933 23 A7 -0.11047 -0.11047 0.00004 0.12647 24 A8 0.02940 0.02940 0.00000 0.15723 25 A9 0.02202 0.02202 0.00000 0.15736 26 A10 -0.04146 -0.04146 -0.01529 0.16230 27 A11 -0.01051 -0.01051 0.00000 0.17601 28 A12 0.02114 0.02114 0.00846 0.33761 29 A13 -0.11111 -0.11111 -0.00149 0.36027 30 A14 -0.00171 -0.00171 0.00000 0.36029 31 A15 -0.03262 -0.03262 0.00000 0.36030 32 A16 0.01453 0.01453 -0.00014 0.36030 33 A17 0.02210 0.02210 0.00000 0.36061 34 A18 0.02414 0.02414 -0.00015 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01305 0.01305 -0.00189 0.36066 37 A21 -0.01305 -0.01305 0.00002 0.36367 38 A22 -0.01453 -0.01453 0.00007 0.39214 39 A23 -0.02210 -0.02210 -0.00006 0.40019 40 A24 -0.02414 -0.02414 0.00000 0.41334 41 A25 0.11047 0.11047 0.00000 0.42917 42 A26 0.04146 0.04146 -0.03775 0.54291 43 A27 0.01051 0.01051 0.000001000.00000 44 A28 0.11111 0.11111 0.000001000.00000 45 A29 0.00171 0.00171 0.000001000.00000 46 A30 0.03262 0.03262 0.000001000.00000 47 D1 0.17226 0.17226 0.000001000.00000 48 D2 0.17101 0.17101 0.000001000.00000 49 D3 -0.01272 -0.01272 0.000001000.00000 50 D4 -0.01397 -0.01397 0.000001000.00000 51 D5 0.06003 0.06003 0.000001000.00000 52 D6 0.17226 0.17226 0.000001000.00000 53 D7 -0.01272 -0.01272 0.000001000.00000 54 D8 0.05878 0.05878 0.000001000.00000 55 D9 0.17101 0.17101 0.000001000.00000 56 D10 -0.01397 -0.01397 0.000001000.00000 57 D11 -0.00012 -0.00012 0.000001000.00000 58 D12 -0.01222 -0.01222 0.000001000.00000 59 D13 0.00182 0.00182 0.000001000.00000 60 D14 0.00312 0.00312 0.000001000.00000 61 D15 -0.00898 -0.00898 0.000001000.00000 62 D16 0.00507 0.00507 0.000001000.00000 63 D17 0.00675 0.00675 0.000001000.00000 64 D18 -0.00536 -0.00536 0.000001000.00000 65 D19 0.00869 0.00869 0.000001000.00000 66 D20 -0.06021 -0.06021 0.000001000.00000 67 D21 -0.05895 -0.05895 0.000001000.00000 68 D22 0.00485 0.00485 0.000001000.00000 69 D23 0.00611 0.00611 0.000001000.00000 70 D24 -0.16449 -0.16449 0.000001000.00000 71 D25 -0.16323 -0.16323 0.000001000.00000 72 D26 0.00485 0.00485 0.000001000.00000 73 D27 -0.16449 -0.16449 0.000001000.00000 74 D28 0.00611 0.00611 0.000001000.00000 75 D29 -0.16323 -0.16323 0.000001000.00000 76 D30 0.06003 0.06003 0.000001000.00000 77 D31 0.05878 0.05878 0.000001000.00000 78 D32 -0.00012 -0.00012 0.000001000.00000 79 D33 -0.01222 -0.01222 0.000001000.00000 80 D34 0.00182 0.00182 0.000001000.00000 81 D35 0.00312 0.00312 0.000001000.00000 82 D36 -0.00898 -0.00898 0.000001000.00000 83 D37 0.00507 0.00507 0.000001000.00000 84 D38 0.00675 0.00675 0.000001000.00000 85 D39 -0.00536 -0.00536 0.000001000.00000 86 D40 0.00869 0.00869 0.000001000.00000 87 D41 -0.06021 -0.06021 0.000001000.00000 88 D42 -0.05895 -0.05895 0.000001000.00000 RFO step: Lambda0=5.550743583D-02 Lambda=-1.57706829D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04122758 RMS(Int)= 0.00119010 Iteration 2 RMS(Cart)= 0.00146759 RMS(Int)= 0.00036842 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00036841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61828 -0.02073 0.00000 -0.00521 -0.00521 2.61307 R2 2.03212 -0.00199 0.00000 -0.00156 -0.00156 2.03055 R3 2.03426 -0.00161 0.00000 -0.00147 -0.00147 2.03279 R4 2.61828 -0.02073 0.00000 -0.00521 -0.00521 2.61307 R5 2.03264 -0.00445 0.00000 0.00133 0.00133 2.03397 R6 4.55497 0.01905 0.00000 -0.09024 -0.09022 4.46475 R7 2.03212 -0.00199 0.00000 -0.00156 -0.00156 2.03055 R8 2.03426 -0.00161 0.00000 -0.00147 -0.00147 2.03279 R9 2.61747 -0.02106 0.00000 -0.00492 -0.00492 2.61255 R10 2.03405 -0.00165 0.00000 -0.00139 -0.00139 2.03266 R11 2.03200 -0.00204 0.00000 -0.00151 -0.00151 2.03049 R12 2.61747 -0.02106 0.00000 -0.00492 -0.00492 2.61255 R13 2.03260 -0.00451 0.00000 0.00129 0.00129 2.03389 R14 2.03405 -0.00165 0.00000 -0.00139 -0.00139 2.03266 R15 2.03200 -0.00204 0.00000 -0.00151 -0.00151 2.03049 R16 4.55497 0.01905 0.00000 -0.09021 -0.09022 4.46475 A1 2.10837 -0.00136 0.00000 0.00171 0.00172 2.11009 A2 2.08176 -0.00123 0.00000 -0.00155 -0.00116 2.08060 A3 2.00560 0.00355 0.00000 0.00648 0.00589 2.01150 A4 2.14705 0.00707 0.00000 -0.02114 -0.02171 2.12534 A5 2.06140 -0.00442 0.00000 0.00572 0.00510 2.06649 A6 2.06140 -0.00442 0.00000 0.00572 0.00510 2.06649 A7 1.54621 0.01293 0.00000 0.04156 0.04250 1.58871 A8 2.10837 -0.00136 0.00000 0.00171 0.00172 2.11009 A9 2.08176 -0.00123 0.00000 -0.00155 -0.00116 2.08060 A10 1.76087 0.00158 0.00000 -0.01697 -0.01766 1.74321 A11 1.80260 -0.01740 0.00000 -0.04087 -0.04118 1.76142 A12 2.00560 0.00355 0.00000 0.00648 0.00589 2.01150 A13 1.54780 0.01314 0.00000 0.04135 0.04228 1.59008 A14 1.78796 -0.01710 0.00000 -0.03756 -0.03780 1.75016 A15 1.74798 0.00190 0.00000 -0.01365 -0.01426 1.73372 A16 2.09022 -0.00159 0.00000 -0.00377 -0.00342 2.08680 A17 2.11561 -0.00171 0.00000 0.00005 0.00000 2.11560 A18 2.00133 0.00378 0.00000 0.00700 0.00659 2.00792 A19 2.14593 0.00696 0.00000 -0.02110 -0.02165 2.12428 A20 2.06194 -0.00436 0.00000 0.00571 0.00509 2.06703 A21 2.06194 -0.00436 0.00000 0.00571 0.00509 2.06703 A22 2.09022 -0.00159 0.00000 -0.00377 -0.00342 2.08680 A23 2.11561 -0.00171 0.00000 0.00005 0.00000 2.11560 A24 2.00133 0.00378 0.00000 0.00700 0.00659 2.00792 A25 1.54621 0.01293 0.00000 0.04155 0.04250 1.58871 A26 1.76087 0.00158 0.00000 -0.01698 -0.01766 1.74321 A27 1.80260 -0.01740 0.00000 -0.04087 -0.04118 1.76142 A28 1.54780 0.01314 0.00000 0.04135 0.04228 1.59008 A29 1.78796 -0.01710 0.00000 -0.03756 -0.03780 1.75016 A30 1.74798 0.00190 0.00000 -0.01366 -0.01426 1.73372 D1 -2.89009 -0.01413 0.00000 -0.07227 -0.07191 -2.96200 D2 0.42981 -0.00198 0.00000 -0.00872 -0.00863 0.42118 D3 -0.20766 -0.01085 0.00000 -0.05421 -0.05415 -0.26181 D4 3.11224 0.00130 0.00000 0.00935 0.00913 3.12137 D5 -1.61547 0.02365 0.00000 0.07770 0.07736 -1.53811 D6 2.89009 0.01413 0.00000 0.07226 0.07191 2.96200 D7 0.20766 0.01085 0.00000 0.05421 0.05415 0.26181 D8 1.34782 0.01150 0.00000 0.01415 0.01409 1.36190 D9 -0.42981 0.00198 0.00000 0.00871 0.00863 -0.42118 D10 -3.11224 -0.00130 0.00000 -0.00935 -0.00913 -3.12137 D11 -0.00060 -0.00004 0.00000 0.00010 0.00010 -0.00051 D12 2.09770 -0.00024 0.00000 0.00239 0.00202 2.09972 D13 -2.12120 -0.00102 0.00000 -0.00692 -0.00691 -2.12811 D14 2.11338 0.00143 0.00000 0.00908 0.00899 2.12237 D15 -2.07150 0.00123 0.00000 0.01137 0.01091 -2.06059 D16 -0.00722 0.00044 0.00000 0.00206 0.00198 -0.00523 D17 -2.09131 -0.00024 0.00000 -0.00465 -0.00422 -2.09553 D18 0.00699 -0.00044 0.00000 -0.00236 -0.00229 0.00470 D19 2.07127 -0.00123 0.00000 -0.01167 -0.01122 2.06006 D20 1.61377 -0.02369 0.00000 -0.07738 -0.07705 1.53672 D21 -1.34934 -0.01157 0.00000 -0.01415 -0.01408 -1.36342 D22 -0.19436 -0.01137 0.00000 -0.05757 -0.05753 -0.25189 D23 3.12572 0.00075 0.00000 0.00566 0.00544 3.13116 D24 -2.90520 -0.01358 0.00000 -0.06804 -0.06770 -2.97290 D25 0.41487 -0.00145 0.00000 -0.00481 -0.00473 0.41014 D26 0.19436 0.01137 0.00000 0.05757 0.05753 0.25189 D27 2.90520 0.01358 0.00000 0.06805 0.06770 2.97290 D28 -3.12572 -0.00075 0.00000 -0.00566 -0.00544 -3.13116 D29 -0.41487 0.00145 0.00000 0.00482 0.00473 -0.41014 D30 1.61547 -0.02365 0.00000 -0.07771 -0.07736 1.53811 D31 -1.34782 -0.01150 0.00000 -0.01415 -0.01409 -1.36190 D32 0.00060 0.00004 0.00000 -0.00010 -0.00010 0.00051 D33 -2.09770 0.00024 0.00000 -0.00239 -0.00202 -2.09972 D34 2.12120 0.00102 0.00000 0.00692 0.00691 2.12811 D35 -2.11338 -0.00143 0.00000 -0.00908 -0.00899 -2.12237 D36 2.07150 -0.00123 0.00000 -0.01137 -0.01091 2.06059 D37 0.00722 -0.00044 0.00000 -0.00206 -0.00198 0.00523 D38 2.09131 0.00024 0.00000 0.00465 0.00422 2.09553 D39 -0.00699 0.00044 0.00000 0.00236 0.00229 -0.00470 D40 -2.07127 0.00123 0.00000 0.01167 0.01122 -2.06006 D41 -1.61377 0.02369 0.00000 0.07738 0.07705 -1.53672 D42 1.34934 0.01157 0.00000 0.01415 0.01408 1.36342 Item Value Threshold Converged? Maximum Force 0.023688 0.000450 NO RMS Force 0.009961 0.000300 NO Maximum Displacement 0.113598 0.001800 NO RMS Displacement 0.041463 0.001200 NO Predicted change in Energy=-1.469736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670280 0.048519 -0.716806 2 6 0 -1.844097 -0.502919 0.245174 3 6 0 -0.825468 0.223889 0.833571 4 6 0 0.673460 -0.409705 -0.879278 5 6 0 -0.312134 -1.150704 -1.504453 6 6 0 -1.170444 -0.584990 -2.428892 7 1 0 -3.554055 -0.466364 -1.046104 8 1 0 -1.851952 -1.571317 0.375372 9 1 0 -0.556167 -2.119654 -1.104472 10 1 0 -0.939263 0.378429 -2.847673 11 1 0 -1.829246 -1.192467 -3.021750 12 1 0 -2.686725 1.116420 -0.845104 13 1 0 -0.299044 -0.156938 1.689403 14 1 0 -0.815387 1.294313 0.727566 15 1 0 0.938662 0.556947 -1.269467 16 1 0 1.431065 -0.882537 -0.281788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382775 0.000000 3 C 2.416145 1.382775 0.000000 4 C 3.378899 2.758835 2.362642 0.000000 5 C 2.760321 2.414069 2.760321 1.382504 0.000000 6 C 2.362642 2.758835 3.378899 2.414955 1.382504 7 H 1.074523 2.143056 3.384496 4.231184 3.344915 8 H 2.118108 1.076331 2.118108 3.049785 2.466109 9 H 3.052987 2.468632 3.052987 2.118164 1.076290 10 H 2.765114 3.340838 3.686244 2.663947 2.129737 11 H 2.749572 3.338935 4.228136 3.386213 2.146058 12 H 1.075707 2.126261 2.660609 3.690673 3.348623 13 H 3.384496 2.143056 1.074523 2.758220 3.344915 14 H 2.660609 2.126261 1.075707 2.775300 3.348623 15 H 3.686244 3.340838 2.765114 1.075638 2.129737 16 H 4.228136 3.338935 2.749572 1.074490 2.146058 6 7 8 9 10 6 C 0.000000 7 H 2.758220 0.000000 8 H 3.049785 2.477634 0.000000 9 H 2.118164 3.424048 2.041977 0.000000 10 H 1.075638 3.285797 3.875891 3.070168 0.000000 11 H 1.074490 2.721280 3.418257 2.481201 1.813859 12 H 2.775300 1.816004 3.067627 3.883133 2.758357 13 H 4.231184 4.263079 2.477634 3.424048 4.613194 14 H 3.690673 3.707585 3.067627 3.883133 3.692766 15 H 2.663947 4.613194 3.875891 3.070168 2.459514 16 H 3.386213 5.060514 3.418257 2.481201 3.713793 11 12 13 14 15 11 H 0.000000 12 H 3.286946 0.000000 13 H 5.060514 3.707585 0.000000 14 H 4.611870 2.450886 1.816004 0.000000 15 H 3.713793 3.692766 3.285797 2.758357 0.000000 16 H 4.270020 4.611870 2.721280 3.286946 1.813859 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.203688 1.180630 1.208072 2 6 0 0.468620 1.205700 0.000000 3 6 0 -0.203688 1.180630 -1.208072 4 6 0 -0.203688 -1.182013 -1.207477 5 6 0 0.469082 -1.208369 0.000000 6 6 0 -0.203688 -1.182013 1.207477 7 1 0 0.313912 1.364745 2.131539 8 1 0 1.528557 1.018559 0.000000 9 1 0 1.529362 -1.023418 0.000000 10 1 0 -1.261834 -1.373917 1.229757 11 1 0 0.309884 -1.356530 2.135010 12 1 0 -1.259769 1.384436 1.225443 13 1 0 0.313912 1.364745 -2.131539 14 1 0 -1.259769 1.384436 -1.225443 15 1 0 -1.261834 -1.373917 -1.229757 16 1 0 0.309884 -1.356530 -2.135010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4639750 3.6633038 2.3657437 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4575058242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.567204702 A.U. after 12 cycles Convg = 0.5362D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009543207 -0.010344624 0.004596866 2 6 -0.025516869 0.032399035 0.026698004 3 6 -0.004941703 -0.011721581 -0.007576234 4 6 -0.011988572 -0.007738226 0.002139941 5 6 0.031074598 0.008807380 -0.037972263 6 6 0.000750579 -0.006527223 0.012845907 7 1 0.004789501 -0.002737191 -0.004108455 8 1 -0.006999487 0.004653981 0.007802335 9 1 0.007451434 -0.001402107 -0.008707947 10 1 -0.000720286 -0.000070371 0.002443556 11 1 -0.003094886 0.000310731 0.005671652 12 1 0.001964539 -0.001316906 -0.001713623 13 1 0.003534263 -0.002856516 -0.005163355 14 1 0.001499053 -0.001361156 -0.002104817 15 1 -0.002267048 -0.000217408 0.001143659 16 1 -0.005078324 0.000122182 0.004004774 ------------------------------------------------------------------- Cartesian Forces: Max 0.037972263 RMS 0.011389587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019162617 RMS 0.007730821 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.04526 0.01350 0.01778 0.02009 0.02381 Eigenvalues --- 0.03658 0.00648 0.04600 0.05787 0.05828 Eigenvalues --- 0.05990 0.06077 0.06736 0.07489 0.07541 Eigenvalues --- 0.07715 0.07781 0.07809 0.07977 0.08430 Eigenvalues --- 0.09016 0.09640 0.13102 0.15493 0.15526 Eigenvalues --- 0.16294 0.17719 0.33739 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.39212 0.40106 0.41262 Eigenvalues --- 0.43608 0.543131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00171 0.00000 0.00000 0.00171 0.00000 R6 R7 R8 R9 R10 1 0.43976 0.00000 0.00000 -0.00180 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00180 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43976 0.01882 -0.05037 -0.02639 0.00000 A5 A6 A7 A8 A9 1 0.00853 -0.00853 -0.07218 -0.01882 0.05037 A10 A11 A12 A13 A14 1 -0.09974 0.03667 0.02639 -0.09616 0.04159 A15 A16 A17 A18 A19 1 -0.13301 0.02950 0.01249 0.03456 0.00000 A20 A21 A22 A23 A24 1 -0.01181 0.01181 -0.02950 -0.01249 -0.03456 A25 A26 A27 A28 A29 1 0.07218 0.09974 -0.03667 0.09616 -0.04159 A30 D1 D2 D3 D4 1 0.13301 0.19967 0.20081 0.04339 0.04453 D5 D6 D7 D8 D9 1 0.03527 0.19967 0.04339 0.03640 0.20081 D10 D11 D12 D13 D14 1 0.04453 0.00813 0.02241 0.03178 -0.03948 D15 D16 D17 D18 D19 1 -0.02520 -0.01583 -0.03161 -0.01733 -0.00796 D20 D21 D22 D23 D24 1 -0.05850 -0.06007 -0.05470 -0.05627 -0.27327 D25 D26 D27 D28 D29 1 -0.27484 -0.05470 -0.27327 -0.05627 -0.27484 D30 D31 D32 D33 D34 1 0.03527 0.03640 0.00813 0.02241 0.03178 D35 D36 D37 D38 D39 1 -0.03948 -0.02520 -0.01583 -0.03161 -0.01733 D40 D41 D42 1 -0.00796 -0.05850 -0.06007 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9008 Tangent TS vect // Eig F Eigenval 1 R1 0.06639 -0.00171 0.00000 0.04526 2 R2 0.00418 0.00000 -0.02877 0.01350 3 R3 0.00347 0.00000 0.00001 0.01778 4 R4 -0.06639 0.00171 -0.00017 0.02009 5 R5 0.00000 0.00000 0.00903 0.02381 6 R6 0.57676 0.43976 -0.00020 0.03658 7 R7 -0.00418 0.00000 0.00000 0.00648 8 R8 -0.00347 0.00000 0.00000 0.04600 9 R9 -0.06623 -0.00180 0.00000 0.05787 10 R10 -0.00347 0.00000 0.00000 0.05828 11 R11 -0.00418 0.00000 -0.01505 0.05990 12 R12 0.06623 0.00180 -0.00087 0.06077 13 R13 0.00000 0.00000 0.00000 0.06736 14 R14 0.00347 0.00000 0.00515 0.07489 15 R15 0.00418 0.00000 0.00000 0.07541 16 R16 -0.57676 -0.43976 -0.00043 0.07715 17 A1 -0.03003 0.01882 0.00000 0.07781 18 A2 -0.02036 -0.05037 0.00596 0.07809 19 A3 -0.01948 -0.02639 0.00000 0.07977 20 A4 0.00000 0.00000 0.00000 0.08430 21 A5 -0.01299 0.00853 0.00586 0.09016 22 A6 0.01299 -0.00853 0.00011 0.09640 23 A7 -0.10957 -0.07218 -0.00018 0.13102 24 A8 0.03003 -0.01882 0.00000 0.15493 25 A9 0.02036 0.05037 0.00000 0.15526 26 A10 -0.04125 -0.09974 -0.02370 0.16294 27 A11 -0.01139 0.03667 0.00000 0.17719 28 A12 0.01948 0.02639 0.01411 0.33739 29 A13 -0.11027 -0.09616 -0.00200 0.36028 30 A14 -0.00266 0.04159 0.00000 0.36030 31 A15 -0.03239 -0.13301 0.00000 0.36030 32 A16 0.01321 0.02950 -0.00026 0.36030 33 A17 0.02302 0.01249 -0.00009 0.36063 34 A18 0.02335 0.03456 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01303 -0.01181 -0.00274 0.36068 37 A21 -0.01303 0.01181 0.00002 0.36367 38 A22 -0.01321 -0.02950 0.00017 0.39212 39 A23 -0.02302 -0.01249 -0.00253 0.40106 40 A24 -0.02335 -0.03456 0.00000 0.41262 41 A25 0.10957 0.07218 0.00000 0.43608 42 A26 0.04125 0.09974 -0.05698 0.54313 43 A27 0.01139 -0.03667 0.000001000.00000 44 A28 0.11027 0.09616 0.000001000.00000 45 A29 0.00266 -0.04159 0.000001000.00000 46 A30 0.03239 0.13301 0.000001000.00000 47 D1 0.17265 0.19967 0.000001000.00000 48 D2 0.17092 0.20081 0.000001000.00000 49 D3 -0.01236 0.04339 0.000001000.00000 50 D4 -0.01409 0.04453 0.000001000.00000 51 D5 0.06113 0.03527 0.000001000.00000 52 D6 0.17265 0.19967 0.000001000.00000 53 D7 -0.01236 0.04339 0.000001000.00000 54 D8 0.05940 0.03640 0.000001000.00000 55 D9 0.17092 0.20081 0.000001000.00000 56 D10 -0.01409 0.04453 0.000001000.00000 57 D11 -0.00013 0.00813 0.000001000.00000 58 D12 -0.01135 0.02241 0.000001000.00000 59 D13 0.00309 0.03178 0.000001000.00000 60 D14 0.00168 -0.03948 0.000001000.00000 61 D15 -0.00954 -0.02520 0.000001000.00000 62 D16 0.00490 -0.01583 0.000001000.00000 63 D17 0.00602 -0.03161 0.000001000.00000 64 D18 -0.00520 -0.01733 0.000001000.00000 65 D19 0.00924 -0.00796 0.000001000.00000 66 D20 -0.06131 -0.05850 0.000001000.00000 67 D21 -0.05957 -0.06007 0.000001000.00000 68 D22 0.00439 -0.05470 0.000001000.00000 69 D23 0.00612 -0.05627 0.000001000.00000 70 D24 -0.16481 -0.27327 0.000001000.00000 71 D25 -0.16307 -0.27484 0.000001000.00000 72 D26 0.00439 -0.05470 0.000001000.00000 73 D27 -0.16481 -0.27327 0.000001000.00000 74 D28 0.00612 -0.05627 0.000001000.00000 75 D29 -0.16307 -0.27484 0.000001000.00000 76 D30 0.06113 0.03527 0.000001000.00000 77 D31 0.05940 0.03640 0.000001000.00000 78 D32 -0.00013 0.00813 0.000001000.00000 79 D33 -0.01135 0.02241 0.000001000.00000 80 D34 0.00309 0.03178 0.000001000.00000 81 D35 0.00168 -0.03948 0.000001000.00000 82 D36 -0.00954 -0.02520 0.000001000.00000 83 D37 0.00490 -0.01583 0.000001000.00000 84 D38 0.00602 -0.03161 0.000001000.00000 85 D39 -0.00520 -0.01733 0.000001000.00000 86 D40 0.00924 -0.00796 0.000001000.00000 87 D41 -0.06131 -0.05850 0.000001000.00000 88 D42 -0.05957 -0.06007 0.000001000.00000 RFO step: Lambda0=4.525952915D-02 Lambda=-3.20655551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04364036 RMS(Int)= 0.00117589 Iteration 2 RMS(Cart)= 0.00160899 RMS(Int)= 0.00030024 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00030023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 -0.01430 0.00000 -0.00334 -0.00333 2.60974 R2 2.03055 -0.00137 0.00000 -0.00140 -0.00140 2.02916 R3 2.03279 -0.00113 0.00000 -0.00136 -0.00136 2.03143 R4 2.61307 -0.01430 0.00000 -0.00334 -0.00333 2.60974 R5 2.03397 -0.00362 0.00000 0.00097 0.00097 2.03494 R6 4.46475 0.01270 0.00000 -0.09281 -0.09281 4.37193 R7 2.03055 -0.00137 0.00000 -0.00140 -0.00140 2.02916 R8 2.03279 -0.00113 0.00000 -0.00136 -0.00136 2.03143 R9 2.61255 -0.01454 0.00000 -0.00308 -0.00309 2.60946 R10 2.03266 -0.00117 0.00000 -0.00131 -0.00131 2.03135 R11 2.03049 -0.00141 0.00000 -0.00137 -0.00137 2.02912 R12 2.61255 -0.01454 0.00000 -0.00308 -0.00309 2.60946 R13 2.03389 -0.00366 0.00000 0.00096 0.00096 2.03486 R14 2.03266 -0.00117 0.00000 -0.00131 -0.00131 2.03135 R15 2.03049 -0.00141 0.00000 -0.00137 -0.00137 2.02912 R16 4.46475 0.01270 0.00000 -0.09282 -0.09281 4.37193 A1 2.11009 -0.00111 0.00000 0.00149 0.00141 2.11149 A2 2.08060 -0.00067 0.00000 -0.00161 -0.00105 2.07955 A3 2.01150 0.00239 0.00000 0.00512 0.00455 2.01605 A4 2.12534 0.00650 0.00000 -0.01473 -0.01512 2.11023 A5 2.06649 -0.00419 0.00000 0.00168 0.00120 2.06770 A6 2.06649 -0.00419 0.00000 0.00168 0.00120 2.06770 A7 1.58871 0.01046 0.00000 0.04461 0.04514 1.63385 A8 2.11009 -0.00111 0.00000 0.00149 0.00141 2.11149 A9 2.08060 -0.00067 0.00000 -0.00160 -0.00105 2.07955 A10 1.74321 0.00156 0.00000 -0.01119 -0.01168 1.73153 A11 1.76142 -0.01406 0.00000 -0.04700 -0.04719 1.71422 A12 2.01150 0.00239 0.00000 0.00512 0.00455 2.01605 A13 1.59008 0.01059 0.00000 0.04424 0.04474 1.63482 A14 1.75016 -0.01377 0.00000 -0.04358 -0.04372 1.70644 A15 1.73372 0.00184 0.00000 -0.00809 -0.00851 1.72521 A16 2.08680 -0.00097 0.00000 -0.00381 -0.00329 2.08351 A17 2.11560 -0.00138 0.00000 -0.00007 -0.00023 2.11537 A18 2.00792 0.00261 0.00000 0.00598 0.00558 2.01350 A19 2.12428 0.00645 0.00000 -0.01441 -0.01477 2.10951 A20 2.06703 -0.00416 0.00000 0.00156 0.00108 2.06811 A21 2.06703 -0.00416 0.00000 0.00156 0.00108 2.06811 A22 2.08680 -0.00097 0.00000 -0.00381 -0.00329 2.08351 A23 2.11560 -0.00138 0.00000 -0.00007 -0.00023 2.11537 A24 2.00792 0.00261 0.00000 0.00598 0.00558 2.01350 A25 1.58871 0.01046 0.00000 0.04461 0.04514 1.63385 A26 1.74321 0.00156 0.00000 -0.01119 -0.01168 1.73153 A27 1.76142 -0.01406 0.00000 -0.04700 -0.04719 1.71422 A28 1.59008 0.01059 0.00000 0.04425 0.04474 1.63482 A29 1.75016 -0.01377 0.00000 -0.04358 -0.04372 1.70644 A30 1.73372 0.00184 0.00000 -0.00809 -0.00851 1.72521 D1 -2.96200 -0.01104 0.00000 -0.06487 -0.06464 -3.02664 D2 0.42118 -0.00143 0.00000 -0.01084 -0.01078 0.41040 D3 -0.26181 -0.00886 0.00000 -0.05069 -0.05066 -0.31247 D4 3.12137 0.00075 0.00000 0.00334 0.00320 3.12457 D5 -1.53811 0.01916 0.00000 0.07943 0.07924 -1.45886 D6 2.96200 0.01104 0.00000 0.06487 0.06464 3.02664 D7 0.26181 0.00886 0.00000 0.05069 0.05066 0.31247 D8 1.36190 0.00955 0.00000 0.02540 0.02538 1.38728 D9 -0.42118 0.00143 0.00000 0.01085 0.01078 -0.41040 D10 -3.12137 -0.00075 0.00000 -0.00334 -0.00320 -3.12457 D11 -0.00051 -0.00001 0.00000 0.00022 0.00021 -0.00029 D12 2.09972 -0.00042 0.00000 0.00051 0.00000 2.09972 D13 -2.12811 -0.00101 0.00000 -0.00779 -0.00790 -2.13601 D14 2.12237 0.00131 0.00000 0.00993 0.00996 2.13233 D15 -2.06059 0.00090 0.00000 0.01022 0.00974 -2.05084 D16 -0.00523 0.00032 0.00000 0.00191 0.00184 -0.00339 D17 -2.09553 0.00009 0.00000 -0.00232 -0.00175 -2.09728 D18 0.00470 -0.00032 0.00000 -0.00203 -0.00196 0.00274 D19 2.06006 -0.00090 0.00000 -0.01034 -0.00987 2.05019 D20 1.53672 -0.01916 0.00000 -0.07903 -0.07885 1.45787 D21 -1.36342 -0.00958 0.00000 -0.02533 -0.02531 -1.38874 D22 -0.25189 -0.00927 0.00000 -0.05387 -0.05383 -0.30572 D23 3.13116 0.00031 0.00000 -0.00017 -0.00030 3.13086 D24 -2.97290 -0.01060 0.00000 -0.06103 -0.06081 -3.03372 D25 0.41014 -0.00102 0.00000 -0.00733 -0.00728 0.40286 D26 0.25189 0.00927 0.00000 0.05386 0.05383 0.30572 D27 2.97290 0.01060 0.00000 0.06102 0.06081 3.03372 D28 -3.13116 -0.00031 0.00000 0.00017 0.00030 -3.13086 D29 -0.41014 0.00102 0.00000 0.00732 0.00728 -0.40286 D30 1.53811 -0.01916 0.00000 -0.07943 -0.07924 1.45886 D31 -1.36190 -0.00955 0.00000 -0.02540 -0.02538 -1.38728 D32 0.00051 0.00001 0.00000 -0.00022 -0.00021 0.00029 D33 -2.09972 0.00042 0.00000 -0.00051 0.00000 -2.09972 D34 2.12811 0.00101 0.00000 0.00780 0.00790 2.13601 D35 -2.12237 -0.00131 0.00000 -0.00993 -0.00996 -2.13233 D36 2.06059 -0.00090 0.00000 -0.01022 -0.00974 2.05084 D37 0.00523 -0.00032 0.00000 -0.00191 -0.00184 0.00339 D38 2.09553 -0.00009 0.00000 0.00232 0.00175 2.09728 D39 -0.00470 0.00032 0.00000 0.00203 0.00196 -0.00274 D40 -2.06006 0.00090 0.00000 0.01034 0.00987 -2.05019 D41 -1.53672 0.01916 0.00000 0.07903 0.07885 -1.45787 D42 1.36342 0.00958 0.00000 0.02533 0.02531 1.38874 Item Value Threshold Converged? Maximum Force 0.019163 0.000450 NO RMS Force 0.007731 0.000300 NO Maximum Displacement 0.123057 0.001800 NO RMS Displacement 0.043746 0.001200 NO Predicted change in Energy=-1.227902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650568 0.039336 -0.728857 2 6 0 -1.869119 -0.498997 0.274504 3 6 0 -0.815913 0.213741 0.812984 4 6 0 0.652115 -0.405878 -0.864328 5 6 0 -0.289539 -1.165784 -1.529633 6 6 0 -1.181975 -0.580229 -2.405694 7 1 0 -3.531257 -0.467691 -1.075732 8 1 0 -1.907537 -1.562279 0.440491 9 1 0 -0.504532 -2.154763 -1.161942 10 1 0 -0.976373 0.402646 -2.789346 11 1 0 -1.850432 -1.175133 -2.999180 12 1 0 -2.632668 1.101470 -0.893629 13 1 0 -0.273649 -0.158018 1.661957 14 1 0 -0.775153 1.278048 0.667424 15 1 0 0.884983 0.579589 -1.225065 16 1 0 1.410545 -0.865139 -0.258660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381014 0.000000 3 C 2.402842 1.381014 0.000000 4 C 3.335308 2.768073 2.313528 0.000000 5 C 2.769118 2.488893 2.769118 1.380869 0.000000 6 C 2.313528 2.768073 3.335308 2.402102 1.380869 7 H 1.073784 2.141686 3.377083 4.189166 3.346953 8 H 2.117697 1.076845 2.117697 3.097036 2.580022 9 H 3.099533 2.582061 3.099533 2.117783 1.076800 10 H 2.679653 3.316193 3.610847 2.647901 2.125698 11 H 2.696205 3.342831 4.187099 3.378178 2.143839 12 H 1.074988 2.123450 2.645976 3.614243 3.321926 13 H 3.377083 2.141686 1.073784 2.701960 3.346953 14 H 2.645976 2.123450 1.074988 2.686813 3.321926 15 H 3.610847 3.316193 2.679653 1.074944 2.125698 16 H 4.187099 3.342831 2.696205 1.073765 2.143839 6 7 8 9 10 6 C 0.000000 7 H 2.701960 0.000000 8 H 3.097036 2.476595 0.000000 9 H 2.117783 3.466224 2.210713 0.000000 10 H 1.074944 3.197091 3.893564 3.067804 0.000000 11 H 1.073765 2.650528 3.461861 2.479227 1.815873 12 H 2.686813 1.817385 3.066146 3.899232 2.612549 13 H 4.189166 4.266480 2.476595 3.466224 4.541175 14 H 3.614243 3.698960 3.066146 3.899232 3.571565 15 H 2.647901 4.541175 3.893564 3.067804 2.437813 16 H 3.378178 5.024637 3.461861 2.479227 3.702571 11 12 13 14 15 11 H 0.000000 12 H 3.198149 0.000000 13 H 5.024637 3.698960 0.000000 14 H 4.540739 2.432782 1.817385 0.000000 15 H 3.702571 3.571565 3.197091 2.612549 0.000000 16 H 4.270892 4.540739 2.650528 3.198149 1.815873 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.203284 1.156312 1.201421 2 6 0 0.472129 1.243519 0.000000 3 6 0 -0.203284 1.156312 -1.201421 4 6 0 -0.203284 -1.157215 -1.201051 5 6 0 0.472367 -1.245375 0.000000 6 6 0 -0.203284 -1.157215 1.201051 7 1 0 0.301932 1.328015 2.133240 8 1 0 1.539828 1.103464 0.000000 9 1 0 1.540272 -1.107249 0.000000 10 1 0 -1.268203 -1.302586 1.218906 11 1 0 0.299264 -1.322511 2.135446 12 1 0 -1.267129 1.309961 1.216391 13 1 0 0.301932 1.328015 -2.133240 14 1 0 -1.267129 1.309961 -1.216391 15 1 0 -1.268203 -1.302586 -1.218906 16 1 0 0.299264 -1.322511 -2.135446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4900441 3.6951002 2.3903781 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0757446193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.579503150 A.U. after 12 cycles Convg = 0.5412D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007404724 -0.010481902 0.001113494 2 6 -0.017305630 0.027358761 0.017497487 3 6 -0.001158267 -0.011295913 -0.006082832 4 6 -0.009792343 -0.006985731 0.004815764 5 6 0.022343117 0.010856243 -0.027814330 6 6 -0.002319330 -0.006275335 0.011096076 7 1 0.003166658 -0.001997393 -0.002600093 8 1 -0.005798879 0.004151532 0.006430553 9 1 0.006223541 -0.000892778 -0.007304476 10 1 -0.000409922 -0.000242355 0.001046571 11 1 -0.001981958 -0.000024908 0.003784936 12 1 0.000760497 -0.000825995 -0.000986407 13 1 0.002243595 -0.002085140 -0.003375834 14 1 0.000931893 -0.000809702 -0.000842366 15 1 -0.000930617 -0.000291854 0.000608979 16 1 -0.003377078 -0.000157530 0.002612479 ------------------------------------------------------------------- Cartesian Forces: Max 0.027814330 RMS 0.008759254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014757997 RMS 0.005741891 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.04468 0.01594 0.01718 0.02037 0.02648 Eigenvalues --- 0.03808 0.00636 0.04806 0.05763 0.05849 Eigenvalues --- 0.06181 0.06225 0.06914 0.07335 0.07451 Eigenvalues --- 0.07731 0.07739 0.07822 0.07869 0.08641 Eigenvalues --- 0.09297 0.09325 0.13646 0.15261 0.15290 Eigenvalues --- 0.16169 0.17924 0.33660 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.39224 0.40150 0.41227 Eigenvalues --- 0.43575 0.538211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00008 0.00000 0.00000 0.00008 0.00000 R6 R7 R8 R9 R10 1 0.42683 0.00000 0.00000 -0.00032 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00032 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.42683 0.01739 -0.04618 -0.03372 0.00000 A5 A6 A7 A8 A9 1 0.01255 -0.01255 -0.08004 -0.01739 0.04618 A10 A11 A12 A13 A14 1 -0.11445 0.04550 0.03372 -0.08385 0.04416 A15 A16 A17 A18 A19 1 -0.12012 0.04386 -0.01402 0.03495 0.00000 A20 A21 A22 A23 A24 1 -0.01301 0.01301 -0.04386 0.01402 -0.03495 A25 A26 A27 A28 A29 1 0.08004 0.11445 -0.04550 0.08385 -0.04416 A30 D1 D2 D3 D4 1 0.12012 0.23422 0.23629 0.05904 0.06112 D5 D6 D7 D8 D9 1 0.04469 0.23422 0.05904 0.04677 0.23629 D10 D11 D12 D13 D14 1 0.06112 0.00080 0.03599 0.05503 -0.05581 D15 D16 D17 D18 D19 1 -0.02062 -0.00158 -0.03725 -0.00206 0.01698 D20 D21 D22 D23 D24 1 -0.04766 -0.04980 -0.05746 -0.05961 -0.24625 D25 D26 D27 D28 D29 1 -0.24840 -0.05746 -0.24625 -0.05961 -0.24840 D30 D31 D32 D33 D34 1 0.04469 0.04677 0.00080 0.03599 0.05503 D35 D36 D37 D38 D39 1 -0.05581 -0.02062 -0.00158 -0.03725 -0.00206 D40 D41 D42 1 0.01698 -0.04766 -0.04980 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8897 Tangent TS vect // Eig F Eigenval 1 R1 0.06635 -0.00008 0.00000 0.04468 2 R2 0.00418 0.00000 -0.02244 0.01594 3 R3 0.00347 0.00000 -0.00009 0.01718 4 R4 -0.06635 0.00008 -0.00010 0.02037 5 R5 0.00000 0.00000 0.01396 0.02648 6 R6 0.57720 0.42683 -0.00026 0.03808 7 R7 -0.00418 0.00000 0.00000 0.00636 8 R8 -0.00347 0.00000 0.00000 0.04806 9 R9 -0.06616 -0.00032 0.00000 0.05763 10 R10 -0.00347 0.00000 0.00000 0.05849 11 R11 -0.00418 0.00000 -0.01190 0.06181 12 R12 0.06616 0.00032 -0.00288 0.06225 13 R13 0.00000 0.00000 0.00000 0.06914 14 R14 0.00347 0.00000 -0.00617 0.07335 15 R15 0.00418 0.00000 0.00000 0.07451 16 R16 -0.57720 -0.42683 -0.00124 0.07731 17 A1 -0.03138 0.01739 0.00000 0.07739 18 A2 -0.01855 -0.04618 0.00186 0.07822 19 A3 -0.01782 -0.03372 0.00000 0.07869 20 A4 0.00000 0.00000 0.00000 0.08641 21 A5 -0.01281 0.01255 0.00370 0.09297 22 A6 0.01281 -0.01255 -0.00360 0.09325 23 A7 -0.10884 -0.08004 -0.00024 0.13646 24 A8 0.03138 -0.01739 0.00000 0.15261 25 A9 0.01855 0.04618 0.00000 0.15290 26 A10 -0.04137 -0.11445 -0.01621 0.16169 27 A11 -0.01180 0.04550 0.00000 0.17924 28 A12 0.01782 0.03372 0.01115 0.33660 29 A13 -0.10956 -0.08385 -0.00114 0.36029 30 A14 -0.00315 0.04416 0.00000 0.36030 31 A15 -0.03251 -0.12012 0.00000 0.36030 32 A16 0.01171 0.04386 -0.00019 0.36030 33 A17 0.02460 -0.01402 -0.00004 0.36063 34 A18 0.02253 0.03495 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01287 -0.01301 -0.00169 0.36068 37 A21 -0.01287 0.01301 0.00001 0.36367 38 A22 -0.01171 -0.04386 0.00019 0.39224 39 A23 -0.02460 0.01402 -0.00384 0.40150 40 A24 -0.02253 -0.03495 0.00000 0.41227 41 A25 0.10884 0.08004 0.00000 0.43575 42 A26 0.04137 0.11445 -0.03971 0.53821 43 A27 0.01180 -0.04550 0.000001000.00000 44 A28 0.10956 0.08385 0.000001000.00000 45 A29 0.00315 -0.04416 0.000001000.00000 46 A30 0.03251 0.12012 0.000001000.00000 47 D1 0.17269 0.23422 0.000001000.00000 48 D2 0.17058 0.23629 0.000001000.00000 49 D3 -0.01227 0.05904 0.000001000.00000 50 D4 -0.01438 0.06112 0.000001000.00000 51 D5 0.06145 0.04469 0.000001000.00000 52 D6 0.17269 0.23422 0.000001000.00000 53 D7 -0.01227 0.05904 0.000001000.00000 54 D8 0.05933 0.04677 0.000001000.00000 55 D9 0.17058 0.23629 0.000001000.00000 56 D10 -0.01438 0.06112 0.000001000.00000 57 D11 -0.00013 0.00080 0.000001000.00000 58 D12 -0.01009 0.03599 0.000001000.00000 59 D13 0.00493 0.05503 0.000001000.00000 60 D14 -0.00035 -0.05581 0.000001000.00000 61 D15 -0.01031 -0.02062 0.000001000.00000 62 D16 0.00471 -0.00158 0.000001000.00000 63 D17 0.00492 -0.03725 0.000001000.00000 64 D18 -0.00503 -0.00206 0.000001000.00000 65 D19 0.00998 0.01698 0.000001000.00000 66 D20 -0.06162 -0.04766 0.000001000.00000 67 D21 -0.05950 -0.04980 0.000001000.00000 68 D22 0.00419 -0.05746 0.000001000.00000 69 D23 0.00631 -0.05961 0.000001000.00000 70 D24 -0.16482 -0.24625 0.000001000.00000 71 D25 -0.16270 -0.24840 0.000001000.00000 72 D26 0.00419 -0.05746 0.000001000.00000 73 D27 -0.16482 -0.24625 0.000001000.00000 74 D28 0.00631 -0.05961 0.000001000.00000 75 D29 -0.16270 -0.24840 0.000001000.00000 76 D30 0.06145 0.04469 0.000001000.00000 77 D31 0.05933 0.04677 0.000001000.00000 78 D32 -0.00013 0.00080 0.000001000.00000 79 D33 -0.01009 0.03599 0.000001000.00000 80 D34 0.00493 0.05503 0.000001000.00000 81 D35 -0.00035 -0.05581 0.000001000.00000 82 D36 -0.01031 -0.02062 0.000001000.00000 83 D37 0.00471 -0.00158 0.000001000.00000 84 D38 0.00492 -0.03725 0.000001000.00000 85 D39 -0.00503 -0.00206 0.000001000.00000 86 D40 0.00998 0.01698 0.000001000.00000 87 D41 -0.06162 -0.04766 0.000001000.00000 88 D42 -0.05950 -0.04980 0.000001000.00000 RFO step: Lambda0=4.468488721D-02 Lambda=-2.36487637D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04335891 RMS(Int)= 0.00105851 Iteration 2 RMS(Cart)= 0.00159726 RMS(Int)= 0.00021966 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00021965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60974 -0.00925 0.00000 -0.00113 -0.00112 2.60862 R2 2.02916 -0.00081 0.00000 -0.00088 -0.00088 2.02828 R3 2.03143 -0.00065 0.00000 -0.00077 -0.00077 2.03066 R4 2.60974 -0.00925 0.00000 -0.00113 -0.00112 2.60862 R5 2.03494 -0.00290 0.00000 0.00039 0.00039 2.03533 R6 4.37193 0.00768 0.00000 -0.10102 -0.10103 4.27091 R7 2.02916 -0.00081 0.00000 -0.00088 -0.00088 2.02828 R8 2.03143 -0.00065 0.00000 -0.00077 -0.00077 2.03066 R9 2.60946 -0.00942 0.00000 -0.00095 -0.00096 2.60851 R10 2.03135 -0.00067 0.00000 -0.00072 -0.00072 2.03063 R11 2.02912 -0.00084 0.00000 -0.00087 -0.00087 2.02825 R12 2.60946 -0.00942 0.00000 -0.00095 -0.00096 2.60851 R13 2.03486 -0.00292 0.00000 0.00042 0.00042 2.03528 R14 2.03135 -0.00067 0.00000 -0.00072 -0.00072 2.03063 R15 2.02912 -0.00084 0.00000 -0.00087 -0.00087 2.02825 R16 4.37193 0.00768 0.00000 -0.10103 -0.10103 4.27091 A1 2.11149 -0.00097 0.00000 -0.00021 -0.00042 2.11108 A2 2.07955 -0.00021 0.00000 -0.00107 -0.00049 2.07906 A3 2.01605 0.00141 0.00000 0.00207 0.00171 2.01775 A4 2.11023 0.00615 0.00000 -0.00563 -0.00593 2.10430 A5 2.06770 -0.00390 0.00000 -0.00262 -0.00289 2.06481 A6 2.06770 -0.00390 0.00000 -0.00263 -0.00289 2.06481 A7 1.63385 0.00779 0.00000 0.04449 0.04443 1.67828 A8 2.11149 -0.00097 0.00000 -0.00021 -0.00042 2.11108 A9 2.07955 -0.00021 0.00000 -0.00107 -0.00049 2.07906 A10 1.73153 0.00170 0.00000 -0.00384 -0.00400 1.72753 A11 1.71422 -0.01049 0.00000 -0.04467 -0.04469 1.66953 A12 2.01605 0.00141 0.00000 0.00207 0.00171 2.01775 A13 1.63482 0.00786 0.00000 0.04395 0.04386 1.67869 A14 1.70644 -0.01024 0.00000 -0.04144 -0.04142 1.66503 A15 1.72521 0.00191 0.00000 -0.00121 -0.00130 1.72391 A16 2.08351 -0.00042 0.00000 -0.00281 -0.00227 2.08124 A17 2.11537 -0.00117 0.00000 -0.00156 -0.00184 2.11353 A18 2.01350 0.00159 0.00000 0.00294 0.00268 2.01618 A19 2.10951 0.00612 0.00000 -0.00526 -0.00552 2.10399 A20 2.06811 -0.00388 0.00000 -0.00276 -0.00303 2.06508 A21 2.06811 -0.00388 0.00000 -0.00276 -0.00303 2.06508 A22 2.08351 -0.00042 0.00000 -0.00281 -0.00227 2.08124 A23 2.11537 -0.00117 0.00000 -0.00156 -0.00184 2.11353 A24 2.01350 0.00159 0.00000 0.00293 0.00268 2.01618 A25 1.63385 0.00779 0.00000 0.04449 0.04443 1.67828 A26 1.73153 0.00170 0.00000 -0.00384 -0.00400 1.72753 A27 1.71422 -0.01049 0.00000 -0.04467 -0.04469 1.66953 A28 1.63482 0.00786 0.00000 0.04395 0.04386 1.67869 A29 1.70644 -0.01024 0.00000 -0.04144 -0.04142 1.66503 A30 1.72521 0.00191 0.00000 -0.00120 -0.00130 1.72391 D1 -3.02664 -0.00803 0.00000 -0.05491 -0.05489 -3.08152 D2 0.41040 -0.00099 0.00000 -0.01277 -0.01276 0.39764 D3 -0.31247 -0.00709 0.00000 -0.05233 -0.05234 -0.36481 D4 3.12457 -0.00006 0.00000 -0.01018 -0.01021 3.11436 D5 -1.45886 0.01476 0.00000 0.07838 0.07839 -1.38047 D6 3.02664 0.00803 0.00000 0.05492 0.05489 3.08152 D7 0.31247 0.00709 0.00000 0.05233 0.05234 0.36481 D8 1.38728 0.00772 0.00000 0.03624 0.03627 1.42355 D9 -0.41040 0.00099 0.00000 0.01277 0.01276 -0.39764 D10 -3.12457 0.00006 0.00000 0.01018 0.01021 -3.11436 D11 -0.00029 0.00000 0.00000 0.00019 0.00018 -0.00011 D12 2.09972 -0.00048 0.00000 -0.00046 -0.00099 2.09874 D13 -2.13601 -0.00090 0.00000 -0.00788 -0.00815 -2.14416 D14 2.13233 0.00110 0.00000 0.00958 0.00979 2.14211 D15 -2.05084 0.00063 0.00000 0.00893 0.00862 -2.04222 D16 -0.00339 0.00020 0.00000 0.00152 0.00146 -0.00193 D17 -2.09728 0.00027 0.00000 -0.00077 -0.00020 -2.09748 D18 0.00274 -0.00020 0.00000 -0.00142 -0.00137 0.00137 D19 2.05019 -0.00062 0.00000 -0.00883 -0.00853 2.04166 D20 1.45787 -0.01474 0.00000 -0.07776 -0.07778 1.38009 D21 -1.38874 -0.00773 0.00000 -0.03595 -0.03598 -1.42471 D22 -0.30572 -0.00738 0.00000 -0.05492 -0.05492 -0.36064 D23 3.13086 -0.00037 0.00000 -0.01311 -0.01312 3.11774 D24 -3.03372 -0.00771 0.00000 -0.05160 -0.05160 -3.08531 D25 0.40286 -0.00070 0.00000 -0.00979 -0.00979 0.39307 D26 0.30572 0.00738 0.00000 0.05492 0.05492 0.36064 D27 3.03372 0.00771 0.00000 0.05159 0.05160 3.08531 D28 -3.13086 0.00037 0.00000 0.01311 0.01312 -3.11774 D29 -0.40286 0.00070 0.00000 0.00978 0.00979 -0.39307 D30 1.45886 -0.01476 0.00000 -0.07838 -0.07839 1.38047 D31 -1.38728 -0.00772 0.00000 -0.03624 -0.03627 -1.42355 D32 0.00029 0.00000 0.00000 -0.00019 -0.00018 0.00011 D33 -2.09972 0.00048 0.00000 0.00046 0.00099 -2.09874 D34 2.13601 0.00090 0.00000 0.00788 0.00815 2.14416 D35 -2.13233 -0.00110 0.00000 -0.00959 -0.00979 -2.14211 D36 2.05084 -0.00063 0.00000 -0.00893 -0.00862 2.04222 D37 0.00339 -0.00020 0.00000 -0.00152 -0.00146 0.00193 D38 2.09728 -0.00027 0.00000 0.00077 0.00020 2.09748 D39 -0.00274 0.00020 0.00000 0.00142 0.00137 -0.00137 D40 -2.05019 0.00062 0.00000 0.00883 0.00853 -2.04166 D41 -1.45787 0.01474 0.00000 0.07776 0.07778 -1.38009 D42 1.38874 0.00773 0.00000 0.03595 0.03598 1.42471 Item Value Threshold Converged? Maximum Force 0.014758 0.000450 NO RMS Force 0.005742 0.000300 NO Maximum Displacement 0.125751 0.001800 NO RMS Displacement 0.043317 0.001200 NO Predicted change in Energy=-9.345534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632591 0.028768 -0.745099 2 6 0 -1.890752 -0.486461 0.298827 3 6 0 -0.801811 0.202805 0.793487 4 6 0 0.632541 -0.401729 -0.845133 5 6 0 -0.267955 -1.170422 -1.554791 6 6 0 -1.197995 -0.575742 -2.383513 7 1 0 -3.512227 -0.474587 -1.098489 8 1 0 -1.965527 -1.540547 0.507035 9 1 0 -0.447928 -2.180251 -1.226412 10 1 0 -1.022505 0.423384 -2.737960 11 1 0 -1.868328 -1.166328 -2.978359 12 1 0 -2.587438 1.082973 -0.948407 13 1 0 -0.253744 -0.164831 1.639936 14 1 0 -0.726934 1.259835 0.615158 15 1 0 0.839988 0.600436 -1.172722 16 1 0 1.392137 -0.856383 -0.238269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380423 0.000000 3 C 2.397768 1.380423 0.000000 4 C 3.294909 2.771791 2.260066 0.000000 5 C 2.772213 2.556789 2.772213 1.380361 0.000000 6 C 2.260066 2.771791 3.294909 2.397448 1.380361 7 H 1.073317 2.140517 3.374135 4.153143 3.349283 8 H 2.115553 1.077051 2.115553 3.142486 2.696270 9 H 3.143912 2.697595 3.143912 2.115639 1.077023 10 H 2.592218 3.286904 3.545204 2.646277 2.123547 11 H 2.645715 3.347039 4.151964 3.374850 2.141905 12 H 1.074579 2.122284 2.645251 3.547290 3.290211 13 H 3.374135 2.140517 1.073317 2.648997 3.349283 14 H 2.645251 2.122284 1.074579 2.596423 3.290211 15 H 3.545204 3.286904 2.592218 1.074562 2.123547 16 H 4.151964 3.347039 2.645715 1.073304 2.141905 6 7 8 9 10 6 C 0.000000 7 H 2.648997 0.000000 8 H 3.142486 2.471085 0.000000 9 H 2.115639 3.509356 2.391059 0.000000 10 H 1.074562 3.113347 3.908491 3.064935 0.000000 11 H 1.073304 2.591297 3.506774 2.472831 1.816698 12 H 2.596423 1.817623 3.063975 3.911958 2.467097 13 H 4.153143 4.267626 2.471085 3.509356 4.483633 14 H 3.547290 3.701711 3.063975 3.911958 3.468488 15 H 2.646277 4.483633 3.908491 3.064935 2.439303 16 H 3.374850 4.993849 3.506774 2.472831 3.703614 11 12 13 14 15 11 H 0.000000 12 H 3.114029 0.000000 13 H 4.993849 3.701711 0.000000 14 H 4.483572 2.436697 1.817623 0.000000 15 H 3.703614 3.468488 3.113347 2.467097 0.000000 16 H 4.270222 4.483572 2.591297 3.114029 1.816698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.200431 1.129750 1.198884 2 6 0 0.467620 1.277919 0.000000 3 6 0 -0.200431 1.129750 -1.198884 4 6 0 -0.200431 -1.130316 -1.198724 5 6 0 0.467694 -1.278870 0.000000 6 6 0 -0.200431 -1.130316 1.198724 7 1 0 0.299442 1.297218 2.133813 8 1 0 1.541426 1.194381 0.000000 9 1 0 1.541576 -1.196678 0.000000 10 1 0 -1.270020 -1.231423 1.219652 11 1 0 0.297908 -1.294078 2.135111 12 1 0 -1.269599 1.235674 1.218349 13 1 0 0.299442 1.297218 -2.133813 14 1 0 -1.269599 1.235674 -1.218349 15 1 0 -1.270020 -1.231423 -1.219652 16 1 0 0.297908 -1.294078 -2.135111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059642 3.7402458 2.4107072 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7054781706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.588845910 A.U. after 12 cycles Convg = 0.3500D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006065166 -0.009392457 -0.000610694 2 6 -0.011342648 0.021817276 0.011028891 3 6 0.000632810 -0.009908865 -0.005176039 4 6 -0.008154605 -0.005821129 0.005382822 5 6 0.015561064 0.010605167 -0.019715887 6 6 -0.003275882 -0.005357350 0.009482895 7 1 0.001816661 -0.001345418 -0.001320890 8 1 -0.004842152 0.003677786 0.005345720 9 1 0.005229644 -0.000548117 -0.006160813 10 1 0.000098471 -0.000501856 -0.000211584 11 1 -0.001032586 -0.000269779 0.002227853 12 1 -0.000347882 -0.000374295 -0.000087695 13 1 0.001141925 -0.001409559 -0.001887937 14 1 0.000185156 -0.000323624 0.000360269 15 1 0.000246609 -0.000487774 -0.000087089 16 1 -0.001981749 -0.000360007 0.001430178 ------------------------------------------------------------------- Cartesian Forces: Max 0.021817276 RMS 0.006672875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010987389 RMS 0.004178675 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04403 0.01651 0.01738 0.02060 0.02797 Eigenvalues --- 0.03927 0.00627 0.05018 0.05705 0.05867 Eigenvalues --- 0.06310 0.06482 0.06979 0.07144 0.07202 Eigenvalues --- 0.07804 0.07860 0.07879 0.07894 0.08883 Eigenvalues --- 0.08998 0.09532 0.14209 0.15071 0.15087 Eigenvalues --- 0.16000 0.18205 0.33574 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.39225 0.40147 0.41228 Eigenvalues --- 0.43509 0.535121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00008 0.00000 0.00000 -0.00008 0.00000 R6 R7 R8 R9 R10 1 0.40301 0.00000 0.00000 -0.00015 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00015 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40301 0.02843 -0.05121 -0.03796 0.00000 A5 A6 A7 A8 A9 1 0.01457 -0.01457 -0.07711 -0.02843 0.05121 A10 A11 A12 A13 A14 1 -0.11699 0.05108 0.03796 -0.07828 0.05000 A15 A16 A17 A18 A19 1 -0.11881 0.05071 -0.02781 0.03834 0.00000 A20 A21 A22 A23 A24 1 -0.01464 0.01464 -0.05071 0.02781 -0.03834 A25 A26 A27 A28 A29 1 0.07711 0.11699 -0.05108 0.07828 -0.05000 A30 D1 D2 D3 D4 1 0.11881 0.24044 0.24320 0.06814 0.07089 D5 D6 D7 D8 D9 1 0.04316 0.24044 0.06814 0.04591 0.24320 D10 D11 D12 D13 D14 1 0.07089 0.00019 0.04745 0.07605 -0.07606 D15 D16 D17 D18 D19 1 -0.02879 -0.00020 -0.04776 -0.00050 0.02809 D20 D21 D22 D23 D24 1 -0.04395 -0.04671 -0.06669 -0.06945 -0.24436 D25 D26 D27 D28 D29 1 -0.24712 -0.06669 -0.24436 -0.06945 -0.24712 D30 D31 D32 D33 D34 1 0.04316 0.04591 0.00019 0.04745 0.07605 D35 D36 D37 D38 D39 1 -0.07606 -0.02879 -0.00020 -0.04776 -0.00050 D40 D41 D42 1 0.02809 -0.04395 -0.04671 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8613 Tangent TS vect // Eig F Eigenval 1 R1 0.06623 0.00008 0.00000 0.04403 2 R2 0.00418 0.00000 0.00016 0.01651 3 R3 0.00347 0.00000 -0.01683 0.01738 4 R4 -0.06623 -0.00008 -0.00010 0.02060 5 R5 0.00000 0.00000 0.01264 0.02797 6 R6 0.57815 0.40301 -0.00024 0.03927 7 R7 -0.00418 0.00000 0.00000 0.00627 8 R8 -0.00347 0.00000 0.00000 0.05018 9 R9 -0.06602 -0.00015 0.00000 0.05705 10 R10 -0.00347 0.00000 0.00000 0.05867 11 R11 -0.00418 0.00000 0.00087 0.06310 12 R12 0.06602 0.00015 -0.00852 0.06482 13 R13 0.00000 0.00000 0.00000 0.06979 14 R14 0.00347 0.00000 -0.00654 0.07144 15 R15 0.00418 0.00000 0.00000 0.07202 16 R16 -0.57815 -0.40301 0.00096 0.07804 17 A1 -0.03358 0.02843 0.00000 0.07860 18 A2 -0.01724 -0.05121 0.00000 0.07879 19 A3 -0.01661 -0.03796 -0.00049 0.07894 20 A4 0.00000 0.00000 0.00000 0.08883 21 A5 -0.01237 0.01457 0.00002 0.08998 22 A6 0.01237 -0.01457 0.00380 0.09532 23 A7 -0.10838 -0.07711 -0.00027 0.14209 24 A8 0.03358 -0.02843 0.00000 0.15071 25 A9 0.01724 0.05121 0.00000 0.15087 26 A10 -0.04196 -0.11699 -0.01086 0.16000 27 A11 -0.01164 0.05108 0.00000 0.18205 28 A12 0.01661 0.03796 0.00840 0.33574 29 A13 -0.10907 -0.07828 -0.00064 0.36029 30 A14 -0.00304 0.05000 0.00000 0.36030 31 A15 -0.03309 -0.11881 0.00000 0.36030 32 A16 0.01063 0.05071 -0.00012 0.36030 33 A17 0.02690 -0.02781 -0.00002 0.36063 34 A18 0.02198 0.03834 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01246 -0.01464 -0.00093 0.36068 37 A21 -0.01246 0.01464 0.00001 0.36367 38 A22 -0.01063 -0.05071 0.00016 0.39225 39 A23 -0.02690 0.02781 -0.00382 0.40147 40 A24 -0.02198 -0.03834 0.00000 0.41228 41 A25 0.10838 0.07711 0.00000 0.43509 42 A26 0.04196 0.11699 -0.02752 0.53512 43 A27 0.01164 -0.05108 0.000001000.00000 44 A28 0.10907 0.07828 0.000001000.00000 45 A29 0.00304 -0.05000 0.000001000.00000 46 A30 0.03309 0.11881 0.000001000.00000 47 D1 0.17223 0.24044 0.000001000.00000 48 D2 0.16989 0.24320 0.000001000.00000 49 D3 -0.01246 0.06814 0.000001000.00000 50 D4 -0.01480 0.07089 0.000001000.00000 51 D5 0.06086 0.04316 0.000001000.00000 52 D6 0.17223 0.24044 0.000001000.00000 53 D7 -0.01246 0.06814 0.000001000.00000 54 D8 0.05852 0.04591 0.000001000.00000 55 D9 0.16989 0.24320 0.000001000.00000 56 D10 -0.01480 0.07089 0.000001000.00000 57 D11 -0.00011 0.00019 0.000001000.00000 58 D12 -0.00863 0.04745 0.000001000.00000 59 D13 0.00720 0.07605 0.000001000.00000 60 D14 -0.00277 -0.07606 0.000001000.00000 61 D15 -0.01130 -0.02879 0.000001000.00000 62 D16 0.00454 -0.00020 0.000001000.00000 63 D17 0.00362 -0.04776 0.000001000.00000 64 D18 -0.00490 -0.00050 0.000001000.00000 65 D19 0.01094 0.02809 0.000001000.00000 66 D20 -0.06103 -0.04395 0.000001000.00000 67 D21 -0.05868 -0.04671 0.000001000.00000 68 D22 0.00431 -0.06669 0.000001000.00000 69 D23 0.00667 -0.06945 0.000001000.00000 70 D24 -0.16437 -0.24436 0.000001000.00000 71 D25 -0.16202 -0.24712 0.000001000.00000 72 D26 0.00431 -0.06669 0.000001000.00000 73 D27 -0.16437 -0.24436 0.000001000.00000 74 D28 0.00667 -0.06945 0.000001000.00000 75 D29 -0.16202 -0.24712 0.000001000.00000 76 D30 0.06086 0.04316 0.000001000.00000 77 D31 0.05852 0.04591 0.000001000.00000 78 D32 -0.00011 0.00019 0.000001000.00000 79 D33 -0.00863 0.04745 0.000001000.00000 80 D34 0.00720 0.07605 0.000001000.00000 81 D35 -0.00277 -0.07606 0.000001000.00000 82 D36 -0.01130 -0.02879 0.000001000.00000 83 D37 0.00454 -0.00020 0.000001000.00000 84 D38 0.00362 -0.04776 0.000001000.00000 85 D39 -0.00490 -0.00050 0.000001000.00000 86 D40 0.01094 0.02809 0.000001000.00000 87 D41 -0.06103 -0.04395 0.000001000.00000 88 D42 -0.05868 -0.04671 0.000001000.00000 RFO step: Lambda0=4.403269275D-02 Lambda=-1.59583357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.04095830 RMS(Int)= 0.00101750 Iteration 2 RMS(Cart)= 0.00156684 RMS(Int)= 0.00020134 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00020134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60862 -0.00606 0.00000 -0.00025 -0.00024 2.60839 R2 2.02828 -0.00042 0.00000 -0.00041 -0.00041 2.02786 R3 2.03066 -0.00037 0.00000 -0.00043 -0.00043 2.03023 R4 2.60862 -0.00606 0.00000 -0.00025 -0.00024 2.60839 R5 2.03533 -0.00223 0.00000 0.00053 0.00053 2.03587 R6 4.27091 0.00526 0.00000 -0.09827 -0.09828 4.17263 R7 2.02828 -0.00042 0.00000 -0.00041 -0.00041 2.02786 R8 2.03066 -0.00037 0.00000 -0.00043 -0.00043 2.03023 R9 2.60851 -0.00618 0.00000 -0.00011 -0.00012 2.60838 R10 2.03063 -0.00038 0.00000 -0.00040 -0.00040 2.03023 R11 2.02825 -0.00044 0.00000 -0.00040 -0.00040 2.02785 R12 2.60851 -0.00618 0.00000 -0.00011 -0.00012 2.60838 R13 2.03528 -0.00224 0.00000 0.00057 0.00057 2.03585 R14 2.03063 -0.00038 0.00000 -0.00040 -0.00040 2.03023 R15 2.02825 -0.00044 0.00000 -0.00040 -0.00040 2.02785 R16 4.27091 0.00526 0.00000 -0.09828 -0.09828 4.17263 A1 2.11108 -0.00091 0.00000 -0.00262 -0.00299 2.10808 A2 2.07906 -0.00004 0.00000 -0.00164 -0.00120 2.07786 A3 2.01775 0.00075 0.00000 -0.00100 -0.00114 2.01662 A4 2.10430 0.00481 0.00000 -0.00433 -0.00460 2.09970 A5 2.06481 -0.00305 0.00000 -0.00278 -0.00292 2.06189 A6 2.06481 -0.00305 0.00000 -0.00278 -0.00292 2.06189 A7 1.67828 0.00546 0.00000 0.04339 0.04310 1.72138 A8 2.11108 -0.00091 0.00000 -0.00262 -0.00299 2.10808 A9 2.07906 -0.00004 0.00000 -0.00164 -0.00120 2.07786 A10 1.72753 0.00186 0.00000 0.00346 0.00346 1.73098 A11 1.66953 -0.00719 0.00000 -0.03626 -0.03618 1.63335 A12 2.01775 0.00075 0.00000 -0.00100 -0.00114 2.01662 A13 1.67869 0.00551 0.00000 0.04280 0.04249 1.72118 A14 1.66503 -0.00702 0.00000 -0.03346 -0.03334 1.63168 A15 1.72391 0.00199 0.00000 0.00554 0.00559 1.72950 A16 2.08124 -0.00017 0.00000 -0.00290 -0.00250 2.07874 A17 2.11353 -0.00104 0.00000 -0.00375 -0.00419 2.10934 A18 2.01618 0.00088 0.00000 -0.00024 -0.00033 2.01585 A19 2.10399 0.00480 0.00000 -0.00393 -0.00417 2.09981 A20 2.06508 -0.00304 0.00000 -0.00295 -0.00309 2.06198 A21 2.06508 -0.00304 0.00000 -0.00295 -0.00309 2.06198 A22 2.08124 -0.00017 0.00000 -0.00290 -0.00250 2.07874 A23 2.11353 -0.00104 0.00000 -0.00374 -0.00419 2.10934 A24 2.01618 0.00088 0.00000 -0.00024 -0.00033 2.01585 A25 1.67828 0.00546 0.00000 0.04339 0.04310 1.72138 A26 1.72753 0.00186 0.00000 0.00347 0.00346 1.73098 A27 1.66953 -0.00719 0.00000 -0.03627 -0.03618 1.63335 A28 1.67869 0.00551 0.00000 0.04280 0.04249 1.72118 A29 1.66503 -0.00702 0.00000 -0.03346 -0.03334 1.63168 A30 1.72391 0.00199 0.00000 0.00554 0.00559 1.72950 D1 -3.08152 -0.00547 0.00000 -0.04566 -0.04574 -3.12726 D2 0.39764 -0.00056 0.00000 -0.01235 -0.01238 0.38527 D3 -0.36481 -0.00581 0.00000 -0.06001 -0.06002 -0.42484 D4 3.11436 -0.00089 0.00000 -0.02670 -0.02667 3.08769 D5 -1.38047 0.01099 0.00000 0.07718 0.07724 -1.30323 D6 3.08152 0.00547 0.00000 0.04567 0.04574 3.12726 D7 0.36481 0.00581 0.00000 0.06001 0.06002 0.42484 D8 1.42355 0.00607 0.00000 0.04386 0.04388 1.46743 D9 -0.39764 0.00056 0.00000 0.01235 0.01238 -0.38527 D10 -3.11436 0.00089 0.00000 0.02670 0.02667 -3.08769 D11 -0.00011 -0.00001 0.00000 0.00014 0.00013 0.00001 D12 2.09874 -0.00049 0.00000 -0.00147 -0.00192 2.09682 D13 -2.14416 -0.00077 0.00000 -0.00809 -0.00850 -2.15266 D14 2.14211 0.00089 0.00000 0.00938 0.00974 2.15185 D15 -2.04222 0.00040 0.00000 0.00776 0.00770 -2.03453 D16 -0.00193 0.00012 0.00000 0.00114 0.00111 -0.00082 D17 -2.09748 0.00038 0.00000 0.00074 0.00120 -2.09627 D18 0.00137 -0.00011 0.00000 -0.00088 -0.00084 0.00053 D19 2.04166 -0.00039 0.00000 -0.00749 -0.00743 2.03424 D20 1.38009 -0.01097 0.00000 -0.07653 -0.07660 1.30349 D21 -1.42471 -0.00606 0.00000 -0.04333 -0.04335 -1.46807 D22 -0.36064 -0.00599 0.00000 -0.06208 -0.06207 -0.42271 D23 3.11774 -0.00108 0.00000 -0.02888 -0.02883 3.08892 D24 -3.08531 -0.00528 0.00000 -0.04309 -0.04320 -3.12851 D25 0.39307 -0.00037 0.00000 -0.00990 -0.00995 0.38311 D26 0.36064 0.00599 0.00000 0.06207 0.06207 0.42271 D27 3.08531 0.00528 0.00000 0.04309 0.04320 3.12851 D28 -3.11774 0.00108 0.00000 0.02888 0.02883 -3.08892 D29 -0.39307 0.00037 0.00000 0.00990 0.00995 -0.38311 D30 1.38047 -0.01099 0.00000 -0.07717 -0.07724 1.30323 D31 -1.42355 -0.00607 0.00000 -0.04386 -0.04388 -1.46743 D32 0.00011 0.00001 0.00000 -0.00014 -0.00013 -0.00001 D33 -2.09874 0.00049 0.00000 0.00148 0.00192 -2.09682 D34 2.14416 0.00077 0.00000 0.00809 0.00850 2.15266 D35 -2.14211 -0.00089 0.00000 -0.00938 -0.00974 -2.15185 D36 2.04222 -0.00040 0.00000 -0.00776 -0.00770 2.03453 D37 0.00193 -0.00012 0.00000 -0.00114 -0.00111 0.00082 D38 2.09748 -0.00038 0.00000 -0.00074 -0.00120 2.09627 D39 -0.00137 0.00011 0.00000 0.00088 0.00084 -0.00053 D40 -2.04166 0.00039 0.00000 0.00749 0.00743 -2.03424 D41 -1.38009 0.01097 0.00000 0.07653 0.07660 -1.30349 D42 1.42471 0.00606 0.00000 0.04333 0.04335 1.46807 Item Value Threshold Converged? Maximum Force 0.010987 0.000450 NO RMS Force 0.004179 0.000300 NO Maximum Displacement 0.132092 0.001800 NO RMS Displacement 0.040857 0.001200 NO Predicted change in Energy=-6.688397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615663 0.017981 -0.761395 2 6 0 -1.910806 -0.469235 0.320742 3 6 0 -0.787456 0.191773 0.775028 4 6 0 0.614122 -0.398169 -0.825935 5 6 0 -0.246569 -1.169754 -1.580314 6 6 0 -1.214144 -0.571966 -2.362407 7 1 0 -3.497474 -0.482433 -1.112871 8 1 0 -2.025648 -1.509794 0.575096 9 1 0 -0.387365 -2.199389 -1.296312 10 1 0 -1.066058 0.438703 -2.695348 11 1 0 -1.880073 -1.162838 -2.961520 12 1 0 -2.551273 1.064009 -0.997845 13 1 0 -0.241230 -0.172890 1.623672 14 1 0 -0.682391 1.241667 0.572762 15 1 0 0.803764 0.616451 -1.123952 16 1 0 1.377199 -0.853196 -0.224113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380298 0.000000 3 C 2.394398 1.380298 0.000000 4 C 3.257124 2.774019 2.208061 0.000000 5 C 2.773797 2.621912 2.773797 1.380297 0.000000 6 C 2.208061 2.774019 3.257124 2.394474 1.380297 7 H 1.073098 2.138442 3.370892 4.122457 3.355487 8 H 2.113864 1.077333 2.113864 3.188570 2.815411 9 H 3.188758 2.815878 3.188758 2.113912 1.077325 10 H 2.513654 3.261096 3.490287 2.649162 2.121790 11 H 2.603071 3.354888 4.121962 3.371416 2.139185 12 H 1.074350 2.121251 2.648570 3.491023 3.261997 13 H 3.370892 2.138442 1.073098 2.604410 3.355487 14 H 2.648570 2.121251 1.074350 2.515226 3.261997 15 H 3.490287 3.261096 2.513654 1.074352 2.121790 16 H 4.121962 3.354888 2.603071 1.073092 2.139185 6 7 8 9 10 6 C 0.000000 7 H 2.604410 0.000000 8 H 3.188570 2.463935 0.000000 9 H 2.113912 3.557297 2.581023 0.000000 10 H 1.074352 3.043766 3.925972 3.062262 0.000000 11 H 1.073092 2.548812 3.556574 2.464859 1.816150 12 H 2.515226 1.816593 3.061843 3.927002 2.340596 13 H 4.122457 4.264694 2.463935 3.557297 4.439406 14 H 3.491023 3.706558 3.061843 3.927002 3.387106 15 H 2.649162 4.439406 3.925972 3.062262 2.448901 16 H 3.371416 4.968882 3.556574 2.464859 3.707493 11 12 13 14 15 11 H 0.000000 12 H 3.043908 0.000000 13 H 4.968882 3.706558 0.000000 14 H 4.439283 2.447670 1.816593 0.000000 15 H 3.707493 3.387106 3.043766 2.340596 0.000000 16 H 4.266039 4.439283 2.548812 3.043908 1.816150 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.196229 1.103858 1.197199 2 6 0 0.458806 1.310901 0.000000 3 6 0 -0.196229 1.103858 -1.197199 4 6 0 -0.196229 -1.104203 -1.197237 5 6 0 0.458809 -1.311011 0.000000 6 6 0 -0.196229 -1.104203 1.197237 7 1 0 0.301501 1.275037 2.132347 8 1 0 1.535941 1.290205 0.000000 9 1 0 1.535944 -1.290818 0.000000 10 1 0 -1.268244 -1.169575 1.224450 11 1 0 0.300846 -1.273774 2.133020 12 1 0 -1.268147 1.171020 1.223835 13 1 0 0.301501 1.275037 -2.132347 14 1 0 -1.268147 1.171020 -1.223835 15 1 0 -1.268244 -1.169575 -1.224450 16 1 0 0.300846 -1.273774 -2.133020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5254923 3.7806377 2.4255671 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2901334161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.595518368 A.U. after 12 cycles Convg = 0.3846D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004036130 -0.007664335 -0.001273831 2 6 -0.006492562 0.015928539 0.005923821 3 6 0.001427825 -0.007912284 -0.003465847 4 6 -0.005737832 -0.004745660 0.004836545 5 6 0.009734347 0.009142596 -0.012617173 6 6 -0.003260916 -0.004510201 0.006918142 7 1 0.000745386 -0.000765009 -0.000488997 8 1 -0.003894549 0.003425744 0.004246666 9 1 0.004304473 -0.000016837 -0.005120036 10 1 0.000587564 -0.000738942 -0.001174504 11 1 -0.000429998 -0.000335278 0.001001196 12 1 -0.001217527 -0.000008899 0.000722922 13 1 0.000440239 -0.000794017 -0.000745442 14 1 -0.000505316 0.000058805 0.001321463 15 1 0.001135259 -0.000686877 -0.000714222 16 1 -0.000872524 -0.000377345 0.000629298 ------------------------------------------------------------------- Cartesian Forces: Max 0.015928539 RMS 0.004750165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007501287 RMS 0.002869649 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04325 0.01579 0.01733 0.02079 0.02894 Eigenvalues --- 0.04034 0.00619 0.05190 0.05645 0.05941 Eigenvalues --- 0.06370 0.06607 0.06947 0.06952 0.07116 Eigenvalues --- 0.07896 0.07954 0.08007 0.08008 0.08746 Eigenvalues --- 0.09162 0.09747 0.14784 0.14911 0.14916 Eigenvalues --- 0.15946 0.18500 0.33481 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.39238 0.40147 0.41252 Eigenvalues --- 0.43416 0.533081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00005 0.00000 0.00000 -0.00005 0.00000 R6 R7 R8 R9 R10 1 0.37197 0.00000 0.00000 -0.00003 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00003 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37197 0.04007 -0.05790 -0.04172 0.00000 A5 A6 A7 A8 A9 1 0.01596 -0.01596 -0.07205 -0.04007 0.05790 A10 A11 A12 A13 A14 1 -0.11790 0.05790 0.04172 -0.07218 0.05735 A15 A16 A17 A18 A19 1 -0.11808 0.05781 -0.04003 0.04168 0.00000 A20 A21 A22 A23 A24 1 -0.01589 0.01589 -0.05781 0.04003 -0.04168 A25 A26 A27 A28 A29 1 0.07205 0.11790 -0.05790 0.07218 -0.05735 A30 D1 D2 D3 D4 1 0.11808 0.24354 0.24686 0.07922 0.08254 D5 D6 D7 D8 D9 1 0.03978 0.24354 0.07922 0.04310 0.24686 D10 D11 D12 D13 D14 1 0.08254 0.00018 0.06000 0.09719 -0.09703 D15 D16 D17 D18 D19 1 -0.03721 -0.00002 -0.05982 0.00000 0.03719 D20 D21 D22 D23 D24 1 -0.04003 -0.04333 -0.07863 -0.08193 -0.24421 D25 D26 D27 D28 D29 1 -0.24751 -0.07863 -0.24421 -0.08193 -0.24751 D30 D31 D32 D33 D34 1 0.03978 0.04310 0.00018 0.06000 0.09719 D35 D36 D37 D38 D39 1 -0.09703 -0.03721 -0.00002 -0.05982 0.00000 D40 D41 D42 1 0.03719 -0.04003 -0.04333 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8222 Tangent TS vect // Eig F Eigenval 1 R1 0.06603 0.00005 0.00000 0.04325 2 R2 0.00418 0.00000 0.00003 0.01579 3 R3 0.00347 0.00000 -0.01206 0.01733 4 R4 -0.06603 -0.00005 -0.00005 0.02079 5 R5 0.00000 0.00000 0.00891 0.02894 6 R6 0.57925 0.37197 -0.00018 0.04034 7 R7 -0.00418 0.00000 0.00000 0.00619 8 R8 -0.00347 0.00000 0.00000 0.05190 9 R9 -0.06579 -0.00003 0.00000 0.05645 10 R10 -0.00347 0.00000 0.00000 0.05941 11 R11 -0.00418 0.00000 0.00029 0.06370 12 R12 0.06579 0.00003 0.00233 0.06607 13 R13 0.00000 0.00000 0.00000 0.06947 14 R14 0.00347 0.00000 0.00000 0.06952 15 R15 0.00418 0.00000 -0.00621 0.07116 16 R16 -0.57925 -0.37197 0.00045 0.07896 17 A1 -0.03673 0.04007 0.00000 0.07954 18 A2 -0.01693 -0.05790 0.00161 0.08007 19 A3 -0.01619 -0.04172 0.00000 0.08008 20 A4 0.00000 0.00000 -0.00012 0.08746 21 A5 -0.01179 0.01596 0.00000 0.09162 22 A6 0.01179 -0.01596 0.00251 0.09747 23 A7 -0.10816 -0.07205 -0.00026 0.14784 24 A8 0.03673 -0.04007 0.00000 0.14911 25 A9 0.01693 0.05790 0.00000 0.14916 26 A10 -0.04273 -0.11790 -0.00653 0.15946 27 A11 -0.01137 0.05790 0.00000 0.18500 28 A12 0.01619 0.04172 0.00659 0.33481 29 A13 -0.10879 -0.07218 -0.00042 0.36029 30 A14 -0.00277 0.05735 0.00000 0.36030 31 A15 -0.03383 -0.11808 0.00000 0.36030 32 A16 0.01044 0.05781 -0.00007 0.36030 33 A17 0.03002 -0.04003 0.00000 0.36063 34 A18 0.02199 0.04168 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01190 -0.01589 -0.00032 0.36069 37 A21 -0.01190 0.01589 0.00000 0.36367 38 A22 -0.01044 -0.05781 0.00015 0.39238 39 A23 -0.03002 0.04003 -0.00450 0.40147 40 A24 -0.02199 -0.04168 0.00000 0.41252 41 A25 0.10816 0.07205 0.00000 0.43416 42 A26 0.04273 0.11790 -0.01844 0.53308 43 A27 0.01137 -0.05790 0.000001000.00000 44 A28 0.10879 0.07218 0.000001000.00000 45 A29 0.00277 -0.05735 0.000001000.00000 46 A30 0.03383 0.11808 0.000001000.00000 47 D1 0.17136 0.24354 0.000001000.00000 48 D2 0.16890 0.24686 0.000001000.00000 49 D3 -0.01269 0.07922 0.000001000.00000 50 D4 -0.01514 0.08254 0.000001000.00000 51 D5 0.05995 0.03978 0.000001000.00000 52 D6 0.17136 0.24354 0.000001000.00000 53 D7 -0.01269 0.07922 0.000001000.00000 54 D8 0.05750 0.04310 0.000001000.00000 55 D9 0.16890 0.24686 0.000001000.00000 56 D10 -0.01514 0.08254 0.000001000.00000 57 D11 -0.00008 0.00018 0.000001000.00000 58 D12 -0.00722 0.06000 0.000001000.00000 59 D13 0.00970 0.09719 0.000001000.00000 60 D14 -0.00539 -0.09703 0.000001000.00000 61 D15 -0.01252 -0.03721 0.000001000.00000 62 D16 0.00440 -0.00002 0.000001000.00000 63 D17 0.00233 -0.05982 0.000001000.00000 64 D18 -0.00480 0.00000 0.000001000.00000 65 D19 0.01211 0.03719 0.000001000.00000 66 D20 -0.06011 -0.04003 0.000001000.00000 67 D21 -0.05764 -0.04333 0.000001000.00000 68 D22 0.00450 -0.07863 0.000001000.00000 69 D23 0.00697 -0.08193 0.000001000.00000 70 D24 -0.16355 -0.24421 0.000001000.00000 71 D25 -0.16108 -0.24751 0.000001000.00000 72 D26 0.00450 -0.07863 0.000001000.00000 73 D27 -0.16355 -0.24421 0.000001000.00000 74 D28 0.00697 -0.08193 0.000001000.00000 75 D29 -0.16108 -0.24751 0.000001000.00000 76 D30 0.05995 0.03978 0.000001000.00000 77 D31 0.05750 0.04310 0.000001000.00000 78 D32 -0.00008 0.00018 0.000001000.00000 79 D33 -0.00722 0.06000 0.000001000.00000 80 D34 0.00970 0.09719 0.000001000.00000 81 D35 -0.00539 -0.09703 0.000001000.00000 82 D36 -0.01252 -0.03721 0.000001000.00000 83 D37 0.00440 -0.00002 0.000001000.00000 84 D38 0.00233 -0.05982 0.000001000.00000 85 D39 -0.00480 0.00000 0.000001000.00000 86 D40 0.01211 0.03719 0.000001000.00000 87 D41 -0.06011 -0.04003 0.000001000.00000 88 D42 -0.05764 -0.04333 0.000001000.00000 RFO step: Lambda0=4.324818032D-02 Lambda=-9.25218137D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03634606 RMS(Int)= 0.00092059 Iteration 2 RMS(Cart)= 0.00139310 RMS(Int)= 0.00021173 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00021172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60839 -0.00333 0.00000 0.00200 0.00200 2.61039 R2 2.02786 -0.00010 0.00000 0.00026 0.00026 2.02812 R3 2.03023 -0.00024 0.00000 -0.00042 -0.00042 2.02981 R4 2.60839 -0.00333 0.00000 0.00200 0.00200 2.61039 R5 2.03587 -0.00189 0.00000 0.00008 0.00008 2.03594 R6 4.17263 0.00430 0.00000 -0.08951 -0.08950 4.08313 R7 2.02786 -0.00010 0.00000 0.00026 0.00026 2.02812 R8 2.03023 -0.00024 0.00000 -0.00042 -0.00042 2.02981 R9 2.60838 -0.00343 0.00000 0.00205 0.00204 2.61042 R10 2.03023 -0.00025 0.00000 -0.00039 -0.00039 2.02984 R11 2.02785 -0.00011 0.00000 0.00027 0.00027 2.02812 R12 2.60838 -0.00343 0.00000 0.00205 0.00204 2.61042 R13 2.03585 -0.00190 0.00000 0.00011 0.00011 2.03596 R14 2.03023 -0.00025 0.00000 -0.00039 -0.00039 2.02984 R15 2.02785 -0.00011 0.00000 0.00027 0.00027 2.02812 R16 4.17263 0.00430 0.00000 -0.08950 -0.08950 4.08313 A1 2.10808 -0.00074 0.00000 -0.00426 -0.00475 2.10333 A2 2.07786 -0.00007 0.00000 -0.00336 -0.00320 2.07466 A3 2.01662 0.00030 0.00000 -0.00452 -0.00459 2.01202 A4 2.09970 0.00417 0.00000 -0.00061 -0.00088 2.09882 A5 2.06189 -0.00250 0.00000 -0.00323 -0.00322 2.05867 A6 2.06189 -0.00250 0.00000 -0.00323 -0.00322 2.05867 A7 1.72138 0.00331 0.00000 0.03915 0.03864 1.76002 A8 2.10808 -0.00074 0.00000 -0.00426 -0.00475 2.10333 A9 2.07786 -0.00007 0.00000 -0.00336 -0.00320 2.07466 A10 1.73098 0.00182 0.00000 0.00910 0.00924 1.74022 A11 1.63335 -0.00414 0.00000 -0.02167 -0.02149 1.61186 A12 2.01662 0.00030 0.00000 -0.00452 -0.00459 2.01202 A13 1.72118 0.00337 0.00000 0.03872 0.03821 1.75938 A14 1.63168 -0.00408 0.00000 -0.01963 -0.01943 1.61225 A15 1.72950 0.00187 0.00000 0.01051 0.01069 1.74019 A16 2.07874 -0.00012 0.00000 -0.00416 -0.00404 2.07470 A17 2.10934 -0.00082 0.00000 -0.00519 -0.00574 2.10361 A18 2.01585 0.00037 0.00000 -0.00392 -0.00401 2.01184 A19 2.09981 0.00415 0.00000 -0.00034 -0.00059 2.09922 A20 2.06198 -0.00249 0.00000 -0.00338 -0.00339 2.05860 A21 2.06198 -0.00249 0.00000 -0.00338 -0.00339 2.05860 A22 2.07874 -0.00012 0.00000 -0.00416 -0.00404 2.07470 A23 2.10934 -0.00082 0.00000 -0.00520 -0.00574 2.10361 A24 2.01585 0.00037 0.00000 -0.00392 -0.00401 2.01184 A25 1.72138 0.00331 0.00000 0.03915 0.03864 1.76002 A26 1.73098 0.00182 0.00000 0.00910 0.00924 1.74022 A27 1.63335 -0.00414 0.00000 -0.02167 -0.02149 1.61186 A28 1.72118 0.00337 0.00000 0.03872 0.03821 1.75938 A29 1.63168 -0.00408 0.00000 -0.01963 -0.01943 1.61225 A30 1.72950 0.00187 0.00000 0.01051 0.01069 1.74019 D1 -3.12726 -0.00334 0.00000 -0.03647 -0.03666 3.11927 D2 0.38527 -0.00029 0.00000 -0.01470 -0.01479 0.37047 D3 -0.42484 -0.00459 0.00000 -0.06888 -0.06886 -0.49370 D4 3.08769 -0.00153 0.00000 -0.04712 -0.04700 3.04069 D5 -1.30323 0.00750 0.00000 0.07207 0.07220 -1.23102 D6 3.12726 0.00334 0.00000 0.03646 0.03666 -3.11927 D7 0.42484 0.00459 0.00000 0.06888 0.06886 0.49370 D8 1.46743 0.00445 0.00000 0.05030 0.05034 1.51777 D9 -0.38527 0.00029 0.00000 0.01470 0.01479 -0.37047 D10 -3.08769 0.00153 0.00000 0.04712 0.04700 -3.04069 D11 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00004 D12 2.09682 -0.00046 0.00000 -0.00222 -0.00250 2.09433 D13 -2.15266 -0.00066 0.00000 -0.00878 -0.00919 -2.16185 D14 2.15185 0.00071 0.00000 0.00964 0.01002 2.16187 D15 -2.03453 0.00025 0.00000 0.00738 0.00750 -2.02703 D16 -0.00082 0.00006 0.00000 0.00082 0.00080 -0.00002 D17 -2.09627 0.00041 0.00000 0.00179 0.00208 -2.09420 D18 0.00053 -0.00004 0.00000 -0.00047 -0.00045 0.00008 D19 2.03424 -0.00024 0.00000 -0.00703 -0.00715 2.02709 D20 1.30349 -0.00749 0.00000 -0.07157 -0.07172 1.23178 D21 -1.46807 -0.00444 0.00000 -0.04961 -0.04964 -1.51771 D22 -0.42271 -0.00468 0.00000 -0.07035 -0.07033 -0.49304 D23 3.08892 -0.00162 0.00000 -0.04839 -0.04825 3.04066 D24 -3.12851 -0.00326 0.00000 -0.03480 -0.03502 3.11965 D25 0.38311 -0.00020 0.00000 -0.01284 -0.01295 0.37016 D26 0.42271 0.00468 0.00000 0.07035 0.07033 0.49304 D27 3.12851 0.00326 0.00000 0.03481 0.03502 -3.11965 D28 -3.08892 0.00162 0.00000 0.04839 0.04825 -3.04066 D29 -0.38311 0.00020 0.00000 0.01284 0.01295 -0.37016 D30 1.30323 -0.00750 0.00000 -0.07207 -0.07220 1.23102 D31 -1.46743 -0.00445 0.00000 -0.05030 -0.05034 -1.51777 D32 -0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00004 D33 -2.09682 0.00046 0.00000 0.00221 0.00250 -2.09433 D34 2.15266 0.00066 0.00000 0.00878 0.00919 2.16185 D35 -2.15185 -0.00071 0.00000 -0.00964 -0.01002 -2.16187 D36 2.03453 -0.00025 0.00000 -0.00738 -0.00750 2.02703 D37 0.00082 -0.00006 0.00000 -0.00082 -0.00080 0.00002 D38 2.09627 -0.00041 0.00000 -0.00179 -0.00208 2.09420 D39 -0.00053 0.00004 0.00000 0.00047 0.00045 -0.00008 D40 -2.03424 0.00024 0.00000 0.00703 0.00715 -2.02709 D41 -1.30349 0.00749 0.00000 0.07157 0.07172 -1.23178 D42 1.46807 0.00444 0.00000 0.04961 0.04964 1.51771 Item Value Threshold Converged? Maximum Force 0.007501 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.135463 0.001800 NO RMS Displacement 0.036210 0.001200 NO Predicted change in Energy=-4.210318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601896 0.007236 -0.777522 2 6 0 -1.927801 -0.448741 0.338646 3 6 0 -0.772747 0.181118 0.759692 4 6 0 0.598918 -0.395652 -0.806988 5 6 0 -0.226938 -1.164043 -1.604320 6 6 0 -1.230465 -0.569556 -2.344400 7 1 0 -3.488307 -0.491407 -1.120258 8 1 0 -2.084379 -1.471015 0.640594 9 1 0 -0.326065 -2.210504 -1.367996 10 1 0 -1.103356 0.446583 -2.668587 11 1 0 -1.887187 -1.164788 -2.949586 12 1 0 -2.530962 1.047039 -1.037395 13 1 0 -0.234518 -0.182097 1.614222 14 1 0 -0.645127 1.226310 0.547459 15 1 0 0.782860 0.625889 -1.083414 16 1 0 1.366902 -0.855450 -0.214854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381358 0.000000 3 C 2.395631 1.381358 0.000000 4 C 3.226205 2.774816 2.160698 0.000000 5 C 2.774151 2.679497 2.774151 1.381376 0.000000 6 C 2.160698 2.774816 3.226205 2.395938 1.381376 7 H 1.073237 2.136680 3.370574 4.100332 3.365009 8 H 2.112843 1.077374 2.112843 3.232953 2.929839 9 H 3.232095 2.929504 3.232095 2.112821 1.077384 10 H 2.452504 3.244189 3.454399 2.659445 2.120116 11 H 2.569496 3.365537 4.100266 3.370907 2.136860 12 H 1.074130 2.120059 2.659072 3.454070 3.243273 13 H 3.370574 2.136680 1.073237 2.569530 3.365009 14 H 2.659072 2.120059 1.074130 2.452129 3.243273 15 H 3.454399 3.244189 2.452504 1.074148 2.120116 16 H 4.100266 3.365537 2.569496 1.073236 2.136860 6 7 8 9 10 6 C 0.000000 7 H 2.569530 0.000000 8 H 3.232953 2.455860 0.000000 9 H 2.112821 3.607831 2.770008 0.000000 10 H 1.074148 2.994184 3.948452 3.058730 0.000000 11 H 1.073236 2.522592 3.608608 2.456023 1.813799 12 H 2.452129 1.813889 3.058706 3.947462 2.249310 13 H 4.100332 4.261479 2.455860 3.607831 4.415040 14 H 3.454070 3.716921 3.058706 3.947462 3.340793 15 H 2.659445 4.415040 3.948452 3.058730 2.470371 16 H 3.370907 4.952307 3.608608 2.456023 3.717294 11 12 13 14 15 11 H 0.000000 12 H 2.993844 0.000000 13 H 4.952307 3.716921 0.000000 14 H 4.414679 2.469873 1.813889 0.000000 15 H 3.717294 3.340793 2.994184 2.249310 0.000000 16 H 4.261871 4.414679 2.522592 2.993844 1.813799 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.190810 1.080245 1.197816 2 6 0 0.446309 1.339992 0.000000 3 6 0 -0.190810 1.080245 -1.197816 4 6 0 -0.190810 -1.080453 -1.197969 5 6 0 0.446342 -1.339505 0.000000 6 6 0 -0.190810 -1.080453 1.197969 7 1 0 0.307906 1.261278 2.130739 8 1 0 1.522724 1.385446 0.000000 9 1 0 1.522783 -1.384562 0.000000 10 1 0 -1.263389 -1.124965 1.235186 11 1 0 0.307887 -1.261314 2.130936 12 1 0 -1.263392 1.124345 1.234937 13 1 0 0.307906 1.261278 -2.130739 14 1 0 -1.263392 1.124345 -1.234937 15 1 0 -1.263389 -1.124965 -1.235186 16 1 0 0.307887 -1.261314 -2.130936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389563 3.8144025 2.4319161 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6945757853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.599735301 A.U. after 12 cycles Convg = 0.6120D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001979979 -0.005335970 -0.000297467 2 6 -0.002953361 0.010358856 0.002342498 3 6 0.000554294 -0.005471498 -0.001495611 4 6 -0.003219775 -0.003897841 0.002695457 5 6 0.005180902 0.006923268 -0.006947938 6 6 -0.001674802 -0.003750973 0.003993850 7 1 0.000132696 -0.000399298 0.000064616 8 1 -0.002738307 0.002871806 0.002933499 9 1 0.003132176 0.000405456 -0.003772875 10 1 0.000770537 -0.000656713 -0.001554377 11 1 -0.000032349 -0.000352149 0.000292001 12 1 -0.001518770 0.000307430 0.001037288 13 1 -0.000041082 -0.000415818 -0.000081427 14 1 -0.000798421 0.000375907 0.001642668 15 1 0.001468007 -0.000590410 -0.000968224 16 1 -0.000241726 -0.000372053 0.000116041 ------------------------------------------------------------------- Cartesian Forces: Max 0.010358856 RMS 0.003021992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004502150 RMS 0.001872276 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00612 0.01511 0.01722 0.02090 0.02942 Eigenvalues --- 0.04121 0.04240 0.05284 0.05595 0.06094 Eigenvalues --- 0.06417 0.06446 0.06733 0.06912 0.07246 Eigenvalues --- 0.07938 0.08058 0.08126 0.08165 0.08619 Eigenvalues --- 0.09455 0.09965 0.14799 0.14816 0.15314 Eigenvalues --- 0.15927 0.18793 0.33366 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.39256 0.40108 0.41303 Eigenvalues --- 0.43310 0.530951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00345 0.00000 0.00000 -0.00345 0.00000 R6 R7 R8 R9 R10 1 -0.00007 0.00000 0.00000 0.00344 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00344 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00007 -0.01286 0.01094 -0.00133 0.00000 A5 A6 A7 A8 A9 1 0.00499 -0.00499 -0.01080 0.01286 -0.01094 A10 A11 A12 A13 A14 1 -0.01095 0.01459 0.00133 0.01082 -0.01467 A15 A16 A17 A18 A19 1 0.01102 0.01092 -0.01285 -0.00133 0.00000 A20 A21 A22 A23 A24 1 0.00500 -0.00500 -0.01092 0.01285 0.00133 A25 A26 A27 A28 A29 1 0.01080 0.01095 -0.01459 -0.01082 0.01467 A30 D1 D2 D3 D4 1 -0.01102 -0.08230 -0.08120 -0.09027 -0.08917 D5 D6 D7 D8 D9 1 -0.09802 -0.08230 -0.09027 -0.09692 -0.08120 D10 D11 D12 D13 D14 1 -0.08917 0.20066 0.21004 0.20702 0.20705 D15 D16 D17 D18 D19 1 0.21643 0.21341 0.21006 0.21945 0.21642 D20 D21 D22 D23 D24 1 -0.09798 -0.09688 -0.09015 -0.08905 -0.08215 D25 D26 D27 D28 D29 1 -0.08105 -0.09015 -0.08215 -0.08905 -0.08105 D30 D31 D32 D33 D34 1 -0.09802 -0.09692 0.20066 0.21004 0.20702 D35 D36 D37 D38 D39 1 0.20705 0.21643 0.21341 0.21006 0.21945 D40 D41 D42 1 0.21642 -0.09798 -0.09688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06574 0.00345 0.00000 0.00612 2 R2 0.00418 0.00000 0.00001 0.01511 3 R3 0.00347 0.00000 -0.00769 0.01722 4 R4 -0.06574 -0.00345 -0.00002 0.02090 5 R5 0.00000 0.00000 0.00521 0.02942 6 R6 0.58052 -0.00007 -0.00010 0.04121 7 R7 -0.00418 0.00000 0.00000 0.04240 8 R8 -0.00347 0.00000 0.00000 0.05284 9 R9 -0.06549 0.00344 0.00000 0.05595 10 R10 -0.00347 0.00000 0.00000 0.06094 11 R11 -0.00418 0.00000 -0.00001 0.06417 12 R12 0.06549 -0.00344 -0.00021 0.06446 13 R13 0.00000 0.00000 0.00000 0.06733 14 R14 0.00347 0.00000 0.00000 0.06912 15 R15 0.00418 0.00000 -0.00264 0.07246 16 R16 -0.58052 0.00007 0.00019 0.07938 17 A1 -0.04054 -0.01286 0.00000 0.08058 18 A2 -0.01793 0.01094 0.00000 0.08126 19 A3 -0.01674 -0.00133 0.00115 0.08165 20 A4 0.00000 0.00000 -0.00016 0.08619 21 A5 -0.01109 0.00499 0.00000 0.09455 22 A6 0.01109 -0.00499 0.00178 0.09965 23 A7 -0.10813 -0.01080 0.00000 0.14799 24 A8 0.04054 0.01286 0.00000 0.14816 25 A9 0.01793 -0.01094 -0.00026 0.15314 26 A10 -0.04372 -0.01095 -0.00364 0.15927 27 A11 -0.01102 0.01459 0.00000 0.18793 28 A12 0.01674 0.00133 0.00502 0.33366 29 A13 -0.10867 0.01082 -0.00009 0.36029 30 A14 -0.00236 -0.01467 0.00000 0.36030 31 A15 -0.03474 0.01102 0.00000 0.36030 32 A16 0.01140 0.01092 -0.00003 0.36030 33 A17 0.03369 -0.01285 0.00000 0.36063 34 A18 0.02269 -0.00133 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01122 0.00500 0.00000 0.36069 37 A21 -0.01122 -0.00500 0.00000 0.36367 38 A22 -0.01140 -0.01092 0.00013 0.39256 39 A23 -0.03369 0.01285 -0.00409 0.40108 40 A24 -0.02269 0.00133 0.00000 0.41303 41 A25 0.10813 0.01080 0.00000 0.43310 42 A26 0.04372 0.01095 -0.01246 0.53095 43 A27 0.01102 -0.01459 0.000001000.00000 44 A28 0.10867 -0.01082 0.000001000.00000 45 A29 0.00236 0.01467 0.000001000.00000 46 A30 0.03474 -0.01102 0.000001000.00000 47 D1 0.17009 -0.08230 0.000001000.00000 48 D2 0.16765 -0.08120 0.000001000.00000 49 D3 -0.01287 -0.09027 0.000001000.00000 50 D4 -0.01531 -0.08917 0.000001000.00000 51 D5 0.05862 -0.09802 0.000001000.00000 52 D6 0.17009 -0.08230 0.000001000.00000 53 D7 -0.01287 -0.09027 0.000001000.00000 54 D8 0.05619 -0.09692 0.000001000.00000 55 D9 0.16765 -0.08120 0.000001000.00000 56 D10 -0.01531 -0.08917 0.000001000.00000 57 D11 -0.00005 0.20066 0.000001000.00000 58 D12 -0.00606 0.21004 0.000001000.00000 59 D13 0.01213 0.20702 0.000001000.00000 60 D14 -0.00788 0.20705 0.000001000.00000 61 D15 -0.01388 0.21643 0.000001000.00000 62 D16 0.00431 0.21341 0.000001000.00000 63 D17 0.00125 0.21006 0.000001000.00000 64 D18 -0.00476 0.21945 0.000001000.00000 65 D19 0.01343 0.21642 0.000001000.00000 66 D20 -0.05878 -0.09798 0.000001000.00000 67 D21 -0.05632 -0.09688 0.000001000.00000 68 D22 0.00467 -0.09015 0.000001000.00000 69 D23 0.00713 -0.08905 0.000001000.00000 70 D24 -0.16234 -0.08215 0.000001000.00000 71 D25 -0.15988 -0.08105 0.000001000.00000 72 D26 0.00467 -0.09015 0.000001000.00000 73 D27 -0.16234 -0.08215 0.000001000.00000 74 D28 0.00713 -0.08905 0.000001000.00000 75 D29 -0.15988 -0.08105 0.000001000.00000 76 D30 0.05862 -0.09802 0.000001000.00000 77 D31 0.05619 -0.09692 0.000001000.00000 78 D32 -0.00005 0.20066 0.000001000.00000 79 D33 -0.00606 0.21004 0.000001000.00000 80 D34 0.01213 0.20702 0.000001000.00000 81 D35 -0.00788 0.20705 0.000001000.00000 82 D36 -0.01388 0.21643 0.000001000.00000 83 D37 0.00431 0.21341 0.000001000.00000 84 D38 0.00125 0.21006 0.000001000.00000 85 D39 -0.00476 0.21945 0.000001000.00000 86 D40 0.01343 0.21642 0.000001000.00000 87 D41 -0.05878 -0.09798 0.000001000.00000 88 D42 -0.05632 -0.09688 0.000001000.00000 RFO step: Lambda0=6.123523257D-03 Lambda=-4.19533884D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.03153777 RMS(Int)= 0.00080675 Iteration 2 RMS(Cart)= 0.00116162 RMS(Int)= 0.00022459 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00022459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 -0.00195 0.00000 0.00243 0.00243 2.61282 R2 2.02812 0.00006 0.00000 0.00070 0.00070 2.02882 R3 2.02981 -0.00005 0.00000 0.00004 0.00004 2.02985 R4 2.61039 -0.00195 0.00000 0.00243 0.00243 2.61282 R5 2.03594 -0.00150 0.00000 -0.00001 -0.00001 2.03593 R6 4.08313 0.00424 0.00000 -0.07120 -0.07120 4.01193 R7 2.02812 0.00006 0.00000 0.00070 0.00070 2.02882 R8 2.02981 -0.00005 0.00000 0.00004 0.00004 2.02985 R9 2.61042 -0.00202 0.00000 0.00250 0.00250 2.61292 R10 2.02984 -0.00006 0.00000 0.00005 0.00005 2.02990 R11 2.02812 0.00005 0.00000 0.00072 0.00072 2.02884 R12 2.61042 -0.00202 0.00000 0.00250 0.00250 2.61292 R13 2.03596 -0.00151 0.00000 0.00001 0.00001 2.03597 R14 2.02984 -0.00006 0.00000 0.00005 0.00005 2.02990 R15 2.02812 0.00005 0.00000 0.00072 0.00072 2.02884 R16 4.08313 0.00424 0.00000 -0.07120 -0.07120 4.01193 A1 2.10333 -0.00060 0.00000 -0.00737 -0.00789 2.09544 A2 2.07466 -0.00012 0.00000 -0.00447 -0.00467 2.06999 A3 2.01202 0.00007 0.00000 -0.00727 -0.00747 2.00455 A4 2.09882 0.00336 0.00000 0.00141 0.00113 2.09995 A5 2.05867 -0.00189 0.00000 -0.00251 -0.00242 2.05625 A6 2.05867 -0.00189 0.00000 -0.00251 -0.00242 2.05625 A7 1.76002 0.00160 0.00000 0.03327 0.03274 1.79276 A8 2.10333 -0.00060 0.00000 -0.00737 -0.00789 2.09544 A9 2.07466 -0.00012 0.00000 -0.00448 -0.00467 2.06999 A10 1.74022 0.00154 0.00000 0.01223 0.01249 1.75271 A11 1.61186 -0.00181 0.00000 -0.00494 -0.00475 1.60711 A12 2.01202 0.00007 0.00000 -0.00727 -0.00747 2.00455 A13 1.75938 0.00166 0.00000 0.03313 0.03260 1.79198 A14 1.61225 -0.00184 0.00000 -0.00395 -0.00376 1.60849 A15 1.74019 0.00153 0.00000 0.01294 0.01321 1.75340 A16 2.07470 -0.00011 0.00000 -0.00484 -0.00505 2.06964 A17 2.10361 -0.00064 0.00000 -0.00799 -0.00853 2.09508 A18 2.01184 0.00009 0.00000 -0.00695 -0.00717 2.00467 A19 2.09922 0.00332 0.00000 0.00149 0.00122 2.10044 A20 2.05860 -0.00187 0.00000 -0.00264 -0.00256 2.05603 A21 2.05860 -0.00187 0.00000 -0.00264 -0.00256 2.05603 A22 2.07470 -0.00011 0.00000 -0.00484 -0.00505 2.06964 A23 2.10361 -0.00064 0.00000 -0.00799 -0.00853 2.09508 A24 2.01184 0.00009 0.00000 -0.00695 -0.00717 2.00467 A25 1.76002 0.00160 0.00000 0.03327 0.03274 1.79276 A26 1.74022 0.00154 0.00000 0.01223 0.01249 1.75271 A27 1.61186 -0.00181 0.00000 -0.00494 -0.00475 1.60711 A28 1.75938 0.00166 0.00000 0.03313 0.03260 1.79198 A29 1.61225 -0.00184 0.00000 -0.00395 -0.00376 1.60849 A30 1.74019 0.00153 0.00000 0.01294 0.01321 1.75340 D1 3.11927 -0.00174 0.00000 -0.02938 -0.02967 3.08960 D2 0.37047 -0.00012 0.00000 -0.01870 -0.01886 0.35161 D3 -0.49370 -0.00327 0.00000 -0.07669 -0.07663 -0.57033 D4 3.04069 -0.00165 0.00000 -0.06601 -0.06582 2.97487 D5 -1.23102 0.00448 0.00000 0.06420 0.06434 -1.16668 D6 -3.11927 0.00174 0.00000 0.02938 0.02967 -3.08960 D7 0.49370 0.00327 0.00000 0.07669 0.07663 0.57033 D8 1.51777 0.00286 0.00000 0.05352 0.05354 1.57131 D9 -0.37047 0.00012 0.00000 0.01870 0.01886 -0.35161 D10 -3.04069 0.00165 0.00000 0.06601 0.06582 -2.97487 D11 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 D12 2.09433 -0.00031 0.00000 -0.00072 -0.00083 2.09349 D13 -2.16185 -0.00041 0.00000 -0.00698 -0.00727 -2.16912 D14 2.16187 0.00041 0.00000 0.00744 0.00773 2.16960 D15 -2.02703 0.00011 0.00000 0.00673 0.00691 -2.02013 D16 -0.00002 0.00001 0.00000 0.00047 0.00047 0.00044 D17 -2.09420 0.00029 0.00000 0.00055 0.00066 -2.09353 D18 0.00008 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D19 2.02709 -0.00010 0.00000 -0.00642 -0.00659 2.02050 D20 1.23178 -0.00450 0.00000 -0.06409 -0.06424 1.16754 D21 -1.51771 -0.00286 0.00000 -0.05285 -0.05287 -1.57057 D22 -0.49304 -0.00329 0.00000 -0.07757 -0.07749 -0.57053 D23 3.04066 -0.00165 0.00000 -0.06632 -0.06612 2.97454 D24 3.11965 -0.00174 0.00000 -0.02874 -0.02904 3.09061 D25 0.37016 -0.00010 0.00000 -0.01750 -0.01767 0.35249 D26 0.49304 0.00329 0.00000 0.07757 0.07749 0.57053 D27 -3.11965 0.00174 0.00000 0.02874 0.02904 -3.09061 D28 -3.04066 0.00165 0.00000 0.06632 0.06612 -2.97454 D29 -0.37016 0.00010 0.00000 0.01750 0.01767 -0.35249 D30 1.23102 -0.00448 0.00000 -0.06420 -0.06434 1.16668 D31 -1.51777 -0.00286 0.00000 -0.05352 -0.05354 -1.57131 D32 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 D33 -2.09433 0.00031 0.00000 0.00072 0.00083 -2.09349 D34 2.16185 0.00041 0.00000 0.00698 0.00727 2.16912 D35 -2.16187 -0.00041 0.00000 -0.00744 -0.00773 -2.16960 D36 2.02703 -0.00011 0.00000 -0.00673 -0.00691 2.02013 D37 0.00002 -0.00001 0.00000 -0.00047 -0.00047 -0.00044 D38 2.09420 -0.00029 0.00000 -0.00055 -0.00066 2.09353 D39 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00007 D40 -2.02709 0.00010 0.00000 0.00642 0.00659 -2.02050 D41 -1.23178 0.00450 0.00000 0.06409 0.06424 -1.16754 D42 1.51771 0.00286 0.00000 0.05285 0.05287 1.57057 Item Value Threshold Converged? Maximum Force 0.004502 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.133857 0.001800 NO RMS Displacement 0.031468 0.001200 NO Predicted change in Energy=-2.163183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591736 -0.002143 -0.790900 2 6 0 -1.942319 -0.426909 0.353451 3 6 0 -0.760286 0.171958 0.748248 4 6 0 0.587545 -0.394477 -0.791145 5 6 0 -0.208885 -1.155599 -1.626755 6 6 0 -1.244232 -0.568608 -2.330568 7 1 0 -3.483486 -0.501326 -1.119877 8 1 0 -2.139937 -1.427092 0.701734 9 1 0 -0.266116 -2.214928 -1.438830 10 1 0 -1.130323 0.447291 -2.660460 11 1 0 -1.888749 -1.171949 -2.941490 12 1 0 -2.528333 1.034984 -1.063207 13 1 0 -0.234592 -0.192481 1.610489 14 1 0 -0.618934 1.216494 0.541449 15 1 0 0.779293 0.628822 -1.055621 16 1 0 1.360022 -0.863116 -0.211227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382645 0.000000 3 C 2.398644 1.382645 0.000000 4 C 3.203397 2.776934 2.123023 0.000000 5 C 2.776165 2.730751 2.776165 1.382698 0.000000 6 C 2.123023 2.776934 3.203397 2.399073 1.382698 7 H 1.073606 2.133409 3.370315 4.085679 3.377575 8 H 2.112478 1.077367 2.112478 3.276300 3.037192 9 H 3.274865 3.036271 3.274865 2.112410 1.077390 10 H 2.415155 3.241485 3.439771 2.674692 2.118218 11 H 2.547091 3.378549 4.085790 3.370531 2.133246 12 H 1.074152 2.118364 2.674355 3.438905 3.239765 13 H 3.370315 2.133409 1.073606 2.546480 3.377575 14 H 2.674355 2.118364 1.074152 2.413840 3.239765 15 H 3.439771 3.241485 2.415155 1.074176 2.118218 16 H 4.085790 3.378549 2.547091 1.073615 2.133246 6 7 8 9 10 6 C 0.000000 7 H 2.546480 0.000000 8 H 3.276300 2.445494 0.000000 9 H 2.112410 3.659185 2.951933 0.000000 10 H 1.074176 2.968273 3.979571 3.053955 0.000000 11 H 1.073615 2.512209 3.660775 2.445144 1.810007 12 H 2.413840 1.809911 3.054127 3.977517 2.202506 13 H 4.085679 4.255068 2.445494 3.659185 4.410516 14 H 3.438905 3.730492 3.054127 3.977517 3.332478 15 H 2.674692 4.410516 3.979571 3.053955 2.501018 16 H 3.370531 4.941266 3.660775 2.445144 3.730646 11 12 13 14 15 11 H 0.000000 12 H 2.967754 0.000000 13 H 4.941266 3.730492 0.000000 14 H 4.409983 2.500734 1.809911 0.000000 15 H 3.730646 3.332478 2.968273 2.202506 0.000000 16 H 4.254906 4.409983 2.512209 2.967754 1.810007 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.184952 1.061454 1.199322 2 6 0 0.432104 1.365717 0.000000 3 6 0 -0.184952 1.061454 -1.199322 4 6 0 -0.184952 -1.061569 -1.199536 5 6 0 0.432198 -1.365034 0.000000 6 6 0 -0.184952 -1.061569 1.199536 7 1 0 0.318329 1.255776 2.127534 8 1 0 1.503724 1.476861 0.000000 9 1 0 1.503954 -1.475072 0.000000 10 1 0 -1.257154 -1.102047 1.250509 11 1 0 0.318682 -1.256433 2.127453 12 1 0 -1.257181 1.100459 1.250367 13 1 0 0.318329 1.255776 -2.127534 14 1 0 -1.257181 1.100459 -1.250367 15 1 0 -1.257154 -1.102047 -1.250509 16 1 0 0.318682 -1.256433 -2.127453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504918 3.8307913 2.4288481 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8592514048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.601956782 A.U. after 10 cycles Convg = 0.9156D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603480 -0.002593302 0.001141177 2 6 -0.000363351 0.004971744 -0.000130022 3 6 -0.000730618 -0.002605388 0.001034330 4 6 -0.000134801 -0.002980391 0.000109420 5 6 0.001524250 0.004159792 -0.002284256 6 6 0.000245498 -0.002944239 0.000429023 7 1 -0.000157911 -0.000198286 0.000214468 8 1 -0.001344334 0.001997111 0.001373735 9 1 0.001682436 0.000728778 -0.002084385 10 1 0.000350380 -0.000247247 -0.000963609 11 1 0.000051701 -0.000282031 -0.000046265 12 1 -0.000929588 0.000308455 0.000540677 13 1 -0.000161966 -0.000198672 0.000211060 14 1 -0.000409703 0.000357876 0.000977588 15 1 0.000913474 -0.000193718 -0.000490386 16 1 0.000068013 -0.000280480 -0.000032557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971744 RMS 0.001477807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003708657 RMS 0.001097166 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00607 0.01450 0.01705 0.02093 0.03018 Eigenvalues --- 0.04159 0.04195 0.05330 0.05556 0.06212 Eigenvalues --- 0.06229 0.06476 0.06640 0.06905 0.07247 Eigenvalues --- 0.07920 0.08150 0.08221 0.08295 0.08622 Eigenvalues --- 0.09734 0.10165 0.14746 0.14774 0.15767 Eigenvalues --- 0.15963 0.19055 0.33220 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39287 0.40033 0.41374 Eigenvalues --- 0.43207 0.528211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00329 0.00000 0.00000 -0.00329 0.00000 R6 R7 R8 R9 R10 1 -0.00007 0.00000 0.00000 0.00328 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00328 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00007 -0.01203 0.01020 -0.00132 0.00000 A5 A6 A7 A8 A9 1 0.00514 -0.00514 -0.00998 0.01203 -0.01020 A10 A11 A12 A13 A14 1 -0.01057 0.01425 0.00132 0.01000 -0.01432 A15 A16 A17 A18 A19 1 0.01063 0.01019 -0.01203 -0.00132 0.00000 A20 A21 A22 A23 A24 1 0.00515 -0.00515 -0.01019 0.01203 0.00132 A25 A26 A27 A28 A29 1 0.00998 0.01057 -0.01425 -0.01000 0.01432 A30 D1 D2 D3 D4 1 -0.01063 -0.08304 -0.08188 -0.08999 -0.08884 D5 D6 D7 D8 D9 1 -0.09769 -0.08304 -0.08999 -0.09653 -0.08188 D10 D11 D12 D13 D14 1 -0.08884 0.20227 0.21056 0.20740 0.20744 D15 D16 D17 D18 D19 1 0.21573 0.21257 0.21058 0.21887 0.21571 D20 D21 D22 D23 D24 1 -0.09764 -0.09648 -0.08987 -0.08871 -0.08290 D25 D26 D27 D28 D29 1 -0.08174 -0.08987 -0.08290 -0.08871 -0.08174 D30 D31 D32 D33 D34 1 -0.09769 -0.09653 0.20227 0.21056 0.20740 D35 D36 D37 D38 D39 1 0.20744 0.21573 0.21257 0.21058 0.21887 D40 D41 D42 1 0.21571 -0.09764 -0.09648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06539 0.00329 0.00000 0.00607 2 R2 0.00418 0.00000 0.00000 0.01450 3 R3 0.00348 0.00000 -0.00338 0.01705 4 R4 -0.06539 -0.00329 0.00000 0.02093 5 R5 0.00000 0.00000 -0.00191 0.03018 6 R6 0.58182 -0.00007 0.00000 0.04159 7 R7 -0.00418 0.00000 -0.00004 0.04195 8 R8 -0.00348 0.00000 0.00000 0.05330 9 R9 -0.06515 0.00328 0.00000 0.05556 10 R10 -0.00348 0.00000 -0.00049 0.06212 11 R11 -0.00418 0.00000 0.00000 0.06229 12 R12 0.06515 -0.00328 -0.00002 0.06476 13 R13 0.00000 0.00000 0.00000 0.06640 14 R14 0.00348 0.00000 0.00000 0.06905 15 R15 0.00418 0.00000 0.00039 0.07247 16 R16 -0.58182 0.00007 0.00004 0.07920 17 A1 -0.04463 -0.01203 0.00000 0.08150 18 A2 -0.02025 0.01020 0.00000 0.08221 19 A3 -0.01825 -0.00132 0.00028 0.08295 20 A4 0.00000 0.00000 -0.00006 0.08622 21 A5 -0.01039 0.00514 0.00000 0.09734 22 A6 0.01039 -0.00514 0.00102 0.10165 23 A7 -0.10828 -0.00998 0.00000 0.14746 24 A8 0.04463 0.01203 0.00000 0.14774 25 A9 0.02025 -0.01020 -0.00024 0.15767 26 A10 -0.04497 -0.01057 -0.00111 0.15963 27 A11 -0.01063 0.01425 0.00000 0.19055 28 A12 0.01825 0.00132 0.00392 0.33220 29 A13 -0.10872 0.01000 0.00019 0.36029 30 A14 -0.00182 -0.01432 0.00000 0.36030 31 A15 -0.03588 0.01063 0.00000 0.36030 32 A16 0.01350 0.01019 0.00004 0.36030 33 A17 0.03752 -0.01203 0.00001 0.36063 34 A18 0.02406 -0.00132 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01052 0.00515 0.00024 0.36070 37 A21 -0.01052 -0.00515 0.00000 0.36367 38 A22 -0.01350 -0.01019 0.00011 0.39287 39 A23 -0.03752 0.01203 -0.00386 0.40033 40 A24 -0.02406 0.00132 0.00000 0.41374 41 A25 0.10828 0.00998 0.00000 0.43207 42 A26 0.04497 0.01057 -0.00759 0.52821 43 A27 0.01063 -0.01425 0.000001000.00000 44 A28 0.10872 -0.01000 0.000001000.00000 45 A29 0.00182 0.01432 0.000001000.00000 46 A30 0.03588 -0.01063 0.000001000.00000 47 D1 0.16848 -0.08304 0.000001000.00000 48 D2 0.16614 -0.08188 0.000001000.00000 49 D3 -0.01291 -0.08999 0.000001000.00000 50 D4 -0.01525 -0.08884 0.000001000.00000 51 D5 0.05715 -0.09769 0.000001000.00000 52 D6 0.16848 -0.08304 0.000001000.00000 53 D7 -0.01291 -0.08999 0.000001000.00000 54 D8 0.05481 -0.09653 0.000001000.00000 55 D9 0.16614 -0.08188 0.000001000.00000 56 D10 -0.01525 -0.08884 0.000001000.00000 57 D11 -0.00003 0.20227 0.000001000.00000 58 D12 -0.00532 0.21056 0.000001000.00000 59 D13 0.01425 0.20740 0.000001000.00000 60 D14 -0.01000 0.20744 0.000001000.00000 61 D15 -0.01530 0.21573 0.000001000.00000 62 D16 0.00427 0.21257 0.000001000.00000 63 D17 0.00054 0.21058 0.000001000.00000 64 D18 -0.00475 0.21887 0.000001000.00000 65 D19 0.01481 0.21571 0.000001000.00000 66 D20 -0.05729 -0.09764 0.000001000.00000 67 D21 -0.05492 -0.09648 0.000001000.00000 68 D22 0.00474 -0.08987 0.000001000.00000 69 D23 0.00711 -0.08871 0.000001000.00000 70 D24 -0.16080 -0.08290 0.000001000.00000 71 D25 -0.15843 -0.08174 0.000001000.00000 72 D26 0.00474 -0.08987 0.000001000.00000 73 D27 -0.16080 -0.08290 0.000001000.00000 74 D28 0.00711 -0.08871 0.000001000.00000 75 D29 -0.15843 -0.08174 0.000001000.00000 76 D30 0.05715 -0.09769 0.000001000.00000 77 D31 0.05481 -0.09653 0.000001000.00000 78 D32 -0.00003 0.20227 0.000001000.00000 79 D33 -0.00532 0.21056 0.000001000.00000 80 D34 0.01425 0.20740 0.000001000.00000 81 D35 -0.01000 0.20744 0.000001000.00000 82 D36 -0.01530 0.21573 0.000001000.00000 83 D37 0.00427 0.21257 0.000001000.00000 84 D38 0.00054 0.21058 0.000001000.00000 85 D39 -0.00475 0.21887 0.000001000.00000 86 D40 0.01481 0.21571 0.000001000.00000 87 D41 -0.05729 -0.09764 0.000001000.00000 88 D42 -0.05492 -0.09648 0.000001000.00000 RFO step: Lambda0=6.070037037D-03 Lambda=-9.70443882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02039155 RMS(Int)= 0.00033468 Iteration 2 RMS(Cart)= 0.00042300 RMS(Int)= 0.00010460 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61282 -0.00076 0.00000 0.00255 0.00255 2.61537 R2 2.02882 0.00016 0.00000 0.00100 0.00100 2.02982 R3 2.02985 0.00011 0.00000 0.00065 0.00065 2.03050 R4 2.61282 -0.00076 0.00000 0.00255 0.00255 2.61537 R5 2.03593 -0.00116 0.00000 -0.00067 -0.00067 2.03526 R6 4.01193 0.00371 0.00000 -0.03247 -0.03247 3.97947 R7 2.02882 0.00016 0.00000 0.00100 0.00100 2.02982 R8 2.02985 0.00011 0.00000 0.00065 0.00065 2.03050 R9 2.61292 -0.00081 0.00000 0.00254 0.00254 2.61546 R10 2.02990 0.00010 0.00000 0.00064 0.00064 2.03054 R11 2.02884 0.00015 0.00000 0.00101 0.00100 2.02984 R12 2.61292 -0.00081 0.00000 0.00254 0.00254 2.61546 R13 2.03597 -0.00117 0.00000 -0.00067 -0.00067 2.03530 R14 2.02990 0.00010 0.00000 0.00064 0.00064 2.03054 R15 2.02884 0.00015 0.00000 0.00101 0.00100 2.02984 R16 4.01193 0.00371 0.00000 -0.03247 -0.03247 3.97947 A1 2.09544 -0.00035 0.00000 -0.00655 -0.00671 2.08873 A2 2.06999 -0.00001 0.00000 -0.00206 -0.00219 2.06780 A3 2.00455 -0.00003 0.00000 -0.00600 -0.00613 1.99842 A4 2.09995 0.00291 0.00000 0.00719 0.00705 2.10700 A5 2.05625 -0.00149 0.00000 -0.00295 -0.00289 2.05336 A6 2.05625 -0.00149 0.00000 -0.00295 -0.00289 2.05336 A7 1.79276 0.00028 0.00000 0.01656 0.01628 1.80904 A8 2.09544 -0.00035 0.00000 -0.00655 -0.00671 2.08873 A9 2.06999 -0.00001 0.00000 -0.00206 -0.00219 2.06780 A10 1.75271 0.00108 0.00000 0.00860 0.00877 1.76148 A11 1.60711 -0.00058 0.00000 0.00360 0.00367 1.61078 A12 2.00455 -0.00003 0.00000 -0.00600 -0.00613 1.99842 A13 1.79198 0.00035 0.00000 0.01681 0.01653 1.80851 A14 1.60849 -0.00066 0.00000 0.00336 0.00343 1.61192 A15 1.75340 0.00103 0.00000 0.00852 0.00869 1.76209 A16 2.06964 0.00002 0.00000 -0.00200 -0.00213 2.06751 A17 2.09508 -0.00036 0.00000 -0.00663 -0.00678 2.08829 A18 2.00467 -0.00004 0.00000 -0.00598 -0.00611 1.99856 A19 2.10044 0.00287 0.00000 0.00704 0.00689 2.10733 A20 2.05603 -0.00147 0.00000 -0.00295 -0.00289 2.05314 A21 2.05603 -0.00147 0.00000 -0.00295 -0.00289 2.05314 A22 2.06964 0.00002 0.00000 -0.00200 -0.00213 2.06751 A23 2.09508 -0.00036 0.00000 -0.00662 -0.00678 2.08829 A24 2.00467 -0.00004 0.00000 -0.00598 -0.00611 1.99856 A25 1.79276 0.00028 0.00000 0.01656 0.01628 1.80904 A26 1.75271 0.00108 0.00000 0.00860 0.00877 1.76148 A27 1.60711 -0.00058 0.00000 0.00360 0.00367 1.61078 A28 1.79198 0.00035 0.00000 0.01680 0.01653 1.80851 A29 1.60849 -0.00066 0.00000 0.00336 0.00343 1.61192 A30 1.75340 0.00103 0.00000 0.00852 0.00869 1.76209 D1 3.08960 -0.00067 0.00000 -0.01733 -0.01748 3.07212 D2 0.35161 -0.00012 0.00000 -0.02012 -0.02020 0.33141 D3 -0.57033 -0.00152 0.00000 -0.05000 -0.04998 -0.62031 D4 2.97487 -0.00097 0.00000 -0.05280 -0.05270 2.92217 D5 -1.16668 0.00204 0.00000 0.03662 0.03670 -1.12998 D6 -3.08960 0.00067 0.00000 0.01733 0.01748 -3.07212 D7 0.57033 0.00152 0.00000 0.05000 0.04998 0.62031 D8 1.57131 0.00149 0.00000 0.03941 0.03942 1.61073 D9 -0.35161 0.00012 0.00000 0.02012 0.02020 -0.33141 D10 -2.97487 0.00097 0.00000 0.05279 0.05270 -2.92217 D11 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 D12 2.09349 -0.00011 0.00000 0.00175 0.00174 2.09523 D13 -2.16912 -0.00016 0.00000 -0.00251 -0.00258 -2.17170 D14 2.16960 0.00014 0.00000 0.00250 0.00256 2.17216 D15 -2.02013 0.00004 0.00000 0.00427 0.00432 -2.01580 D16 0.00044 -0.00001 0.00000 0.00001 0.00000 0.00045 D17 -2.09353 0.00012 0.00000 -0.00175 -0.00173 -2.09527 D18 -0.00007 0.00002 0.00000 0.00003 0.00003 -0.00005 D19 2.02050 -0.00003 0.00000 -0.00424 -0.00429 2.01620 D20 1.16754 -0.00207 0.00000 -0.03690 -0.03698 1.13056 D21 -1.57057 -0.00150 0.00000 -0.03928 -0.03928 -1.60986 D22 -0.57053 -0.00150 0.00000 -0.05016 -0.05013 -0.62066 D23 2.97454 -0.00093 0.00000 -0.05253 -0.05243 2.92211 D24 3.09061 -0.00072 0.00000 -0.01758 -0.01774 3.07287 D25 0.35249 -0.00014 0.00000 -0.01996 -0.02004 0.33246 D26 0.57053 0.00150 0.00000 0.05016 0.05013 0.62066 D27 -3.09061 0.00072 0.00000 0.01758 0.01774 -3.07287 D28 -2.97454 0.00093 0.00000 0.05253 0.05243 -2.92211 D29 -0.35249 0.00014 0.00000 0.01996 0.02004 -0.33246 D30 1.16668 -0.00204 0.00000 -0.03662 -0.03670 1.12998 D31 -1.57131 -0.00149 0.00000 -0.03941 -0.03942 -1.61073 D32 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 D33 -2.09349 0.00011 0.00000 -0.00175 -0.00174 -2.09523 D34 2.16912 0.00016 0.00000 0.00251 0.00258 2.17170 D35 -2.16960 -0.00014 0.00000 -0.00249 -0.00256 -2.17216 D36 2.02013 -0.00004 0.00000 -0.00427 -0.00432 2.01580 D37 -0.00044 0.00001 0.00000 0.00000 0.00000 -0.00045 D38 2.09353 -0.00012 0.00000 0.00175 0.00173 2.09527 D39 0.00007 -0.00002 0.00000 -0.00003 -0.00003 0.00005 D40 -2.02050 0.00003 0.00000 0.00424 0.00429 -2.01620 D41 -1.16754 0.00207 0.00000 0.03690 0.03698 -1.13056 D42 1.57057 0.00150 0.00000 0.03928 0.03928 1.60986 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.087933 0.001800 NO RMS Displacement 0.020408 0.001200 NO Predicted change in Energy=-5.046048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589317 -0.007118 -0.798808 2 6 0 -1.949463 -0.410736 0.360123 3 6 0 -0.752387 0.167504 0.744946 4 6 0 0.584486 -0.394410 -0.782012 5 6 0 -0.198504 -1.146865 -1.640097 6 6 0 -1.252681 -0.569054 -2.325964 7 1 0 -3.483639 -0.510759 -1.115511 8 1 0 -2.174223 -1.393633 0.738747 9 1 0 -0.227257 -2.212338 -1.485363 10 1 0 -1.147319 0.444266 -2.667523 11 1 0 -1.887947 -1.181838 -2.938111 12 1 0 -2.539291 1.029474 -1.077223 13 1 0 -0.237800 -0.202205 1.612289 14 1 0 -0.602771 1.213563 0.550226 15 1 0 0.789370 0.628371 -1.039932 16 1 0 1.357673 -0.873304 -0.210495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383995 0.000000 3 C 2.405823 1.383995 0.000000 4 C 3.197390 2.779502 2.105843 0.000000 5 C 2.778989 2.758373 2.778989 1.384041 0.000000 6 C 2.105843 2.779502 3.197390 2.406132 1.384041 7 H 1.074136 2.131008 3.373586 4.083430 3.387025 8 H 2.111588 1.077014 2.111588 3.304788 3.102137 9 H 3.303587 3.101223 3.303587 2.111514 1.077035 10 H 2.403165 3.246707 3.446377 2.694008 2.118384 11 H 2.539390 3.387732 4.083519 3.373682 2.130794 12 H 1.074495 2.118505 2.693756 3.445661 3.245391 13 H 3.373586 2.131008 1.074136 2.538852 3.387025 14 H 2.693756 2.118505 1.074495 2.402085 3.245391 15 H 3.446377 3.246707 2.403165 1.074514 2.118384 16 H 4.083519 3.387732 2.539390 1.074146 2.130794 6 7 8 9 10 6 C 0.000000 7 H 2.538852 0.000000 8 H 3.304788 2.435633 0.000000 9 H 2.111514 3.692722 3.067184 0.000000 10 H 1.074514 2.962973 4.004383 3.049847 0.000000 11 H 1.074146 2.513653 3.694062 2.435221 1.807197 12 H 2.402085 1.807091 3.049995 4.002678 2.192969 13 H 4.083430 4.251067 2.435633 3.692722 4.422888 14 H 3.445661 3.747982 3.049995 4.002678 3.352948 15 H 2.694008 4.422888 4.004383 3.049847 2.536476 16 H 3.373682 4.938502 3.694062 2.435221 3.748061 11 12 13 14 15 11 H 0.000000 12 H 2.962609 0.000000 13 H 4.938502 3.747982 0.000000 14 H 4.422456 2.536255 1.807091 0.000000 15 H 3.748061 3.352948 2.962973 2.192969 0.000000 16 H 4.250780 4.422456 2.513653 2.962609 1.807197 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.180686 1.052891 1.202911 2 6 0 0.420831 1.379422 0.000000 3 6 0 -0.180686 1.052891 -1.202911 4 6 0 -0.180686 -1.052952 -1.203066 5 6 0 0.420917 -1.378951 0.000000 6 6 0 -0.180686 -1.052952 1.203066 7 1 0 0.330256 1.256543 2.125533 8 1 0 1.486640 1.534379 0.000000 9 1 0 1.486906 -1.532805 0.000000 10 1 0 -1.252312 -1.097121 1.268238 11 1 0 0.330614 -1.257110 2.125390 12 1 0 -1.252340 1.095848 1.268127 13 1 0 0.330256 1.256543 -2.125533 14 1 0 -1.252340 1.095848 -1.268127 15 1 0 -1.252312 -1.097121 -1.268238 16 1 0 0.330614 -1.257110 -2.125390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451716 3.8329204 2.4182913 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7183961526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602519564 A.U. after 10 cycles Convg = 0.3901D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001600462 -0.000594922 0.002465318 2 6 0.000464585 0.002110444 -0.000791537 3 6 -0.002084146 -0.000640902 0.002058830 4 6 0.001246852 -0.002153348 -0.001928745 5 6 0.000069306 0.002266332 -0.000338824 6 6 0.001921674 -0.002089198 -0.001361626 7 1 -0.000070907 -0.000087842 0.000280146 8 1 -0.000297434 0.000880606 0.000254310 9 1 0.000486440 0.000558686 -0.000642016 10 1 -0.000167767 0.000070828 0.000007267 11 1 0.000164400 -0.000176275 -0.000020012 12 1 -0.000022260 0.000025094 -0.000119478 13 1 -0.000253005 -0.000105153 0.000127111 14 1 0.000117988 0.000038426 -0.000001614 15 1 0.000012874 0.000088000 0.000159077 16 1 0.000011862 -0.000190776 -0.000148205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465318 RMS 0.001027214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002955061 RMS 0.000651292 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00605 0.01417 0.01756 0.02086 0.03106 Eigenvalues --- 0.04119 0.04219 0.05351 0.05534 0.06079 Eigenvalues --- 0.06226 0.06499 0.06702 0.06919 0.07222 Eigenvalues --- 0.07905 0.08198 0.08269 0.08356 0.08658 Eigenvalues --- 0.09884 0.10263 0.14777 0.14809 0.15921 Eigenvalues --- 0.16039 0.19224 0.33057 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39305 0.39940 0.41442 Eigenvalues --- 0.43155 0.524101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00317 0.00000 0.00000 -0.00317 0.00000 R6 R7 R8 R9 R10 1 -0.00006 0.00000 0.00000 0.00316 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00316 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00006 -0.01161 0.00983 -0.00129 0.00000 A5 A6 A7 A8 A9 1 0.00508 -0.00508 -0.00947 0.01161 -0.00983 A10 A11 A12 A13 A14 1 -0.01038 0.01405 0.00129 0.00950 -0.01412 A15 A16 A17 A18 A19 1 0.01044 0.00980 -0.01160 -0.00129 0.00000 A20 A21 A22 A23 A24 1 0.00510 -0.00510 -0.00980 0.01160 0.00129 A25 A26 A27 A28 A29 1 0.00947 0.01038 -0.01405 -0.00950 0.01412 A30 D1 D2 D3 D4 1 -0.01044 -0.08350 -0.08237 -0.08987 -0.08874 D5 D6 D7 D8 D9 1 -0.09754 -0.08350 -0.08987 -0.09642 -0.08237 D10 D11 D12 D13 D14 1 -0.08874 0.20300 0.21075 0.20755 0.20760 D15 D16 D17 D18 D19 1 0.21535 0.21215 0.21078 0.21853 0.21533 D20 D21 D22 D23 D24 1 -0.09750 -0.09637 -0.08975 -0.08862 -0.08337 D25 D26 D27 D28 D29 1 -0.08224 -0.08975 -0.08337 -0.08862 -0.08224 D30 D31 D32 D33 D34 1 -0.09754 -0.09642 0.20300 0.21075 0.20755 D35 D36 D37 D38 D39 1 0.20760 0.21535 0.21215 0.21078 0.21853 D40 D41 D42 1 0.21533 -0.09750 -0.09637 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06513 0.00317 0.00000 0.00605 2 R2 0.00419 0.00000 0.00000 0.01417 3 R3 0.00348 0.00000 -0.00062 0.01756 4 R4 -0.06513 -0.00317 0.00000 0.02086 5 R5 0.00000 0.00000 -0.00008 0.03106 6 R6 0.58284 -0.00006 0.00000 0.04119 7 R7 -0.00419 0.00000 -0.00001 0.04219 8 R8 -0.00348 0.00000 0.00000 0.05351 9 R9 -0.06490 0.00316 0.00000 0.05534 10 R10 -0.00348 0.00000 -0.00035 0.06079 11 R11 -0.00419 0.00000 0.00000 0.06226 12 R12 0.06490 -0.00316 0.00001 0.06499 13 R13 0.00000 0.00000 0.00000 0.06702 14 R14 0.00348 0.00000 0.00000 0.06919 15 R15 0.00419 0.00000 0.00009 0.07222 16 R16 -0.58284 0.00006 -0.00001 0.07905 17 A1 -0.04704 -0.01161 0.00000 0.08198 18 A2 -0.02208 0.00983 0.00000 0.08269 19 A3 -0.01947 -0.00129 0.00036 0.08356 20 A4 0.00000 0.00000 -0.00004 0.08658 21 A5 -0.00992 0.00508 0.00000 0.09884 22 A6 0.00992 -0.00508 0.00038 0.10263 23 A7 -0.10842 -0.00947 0.00000 0.14777 24 A8 0.04704 0.01161 0.00000 0.14809 25 A9 0.02208 -0.00983 -0.00089 0.15921 26 A10 -0.04612 -0.01038 -0.00052 0.16039 27 A11 -0.01003 0.01405 0.00000 0.19224 28 A12 0.01947 0.00129 0.00230 0.33057 29 A13 -0.10883 0.00950 0.00011 0.36029 30 A14 -0.00110 -0.01412 0.00000 0.36030 31 A15 -0.03692 0.01044 0.00000 0.36030 32 A16 0.01512 0.00980 0.00002 0.36030 33 A17 0.03975 -0.01160 0.00000 0.36063 34 A18 0.02508 -0.00129 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01004 0.00510 0.00002 0.36070 37 A21 -0.01004 -0.00510 0.00000 0.36367 38 A22 -0.01512 -0.00980 0.00006 0.39305 39 A23 -0.03975 0.01160 -0.00177 0.39940 40 A24 -0.02508 0.00129 0.00000 0.41442 41 A25 0.10842 0.00947 0.00000 0.43155 42 A26 0.04612 0.01038 -0.00520 0.52410 43 A27 0.01003 -0.01405 0.000001000.00000 44 A28 0.10883 -0.00950 0.000001000.00000 45 A29 0.00110 0.01412 0.000001000.00000 46 A30 0.03692 -0.01044 0.000001000.00000 47 D1 0.16724 -0.08350 0.000001000.00000 48 D2 0.16504 -0.08237 0.000001000.00000 49 D3 -0.01302 -0.08987 0.000001000.00000 50 D4 -0.01522 -0.08874 0.000001000.00000 51 D5 0.05583 -0.09754 0.000001000.00000 52 D6 0.16724 -0.08350 0.000001000.00000 53 D7 -0.01302 -0.08987 0.000001000.00000 54 D8 0.05363 -0.09642 0.000001000.00000 55 D9 0.16504 -0.08237 0.000001000.00000 56 D10 -0.01522 -0.08874 0.000001000.00000 57 D11 -0.00002 0.20300 0.000001000.00000 58 D12 -0.00496 0.21075 0.000001000.00000 59 D13 0.01546 0.20755 0.000001000.00000 60 D14 -0.01120 0.20760 0.000001000.00000 61 D15 -0.01615 0.21535 0.000001000.00000 62 D16 0.00428 0.21215 0.000001000.00000 63 D17 0.00018 0.21078 0.000001000.00000 64 D18 -0.00476 0.21853 0.000001000.00000 65 D19 0.01566 0.21533 0.000001000.00000 66 D20 -0.05596 -0.09750 0.000001000.00000 67 D21 -0.05373 -0.09637 0.000001000.00000 68 D22 0.00490 -0.08975 0.000001000.00000 69 D23 0.00713 -0.08862 0.000001000.00000 70 D24 -0.15962 -0.08337 0.000001000.00000 71 D25 -0.15739 -0.08224 0.000001000.00000 72 D26 0.00490 -0.08975 0.000001000.00000 73 D27 -0.15962 -0.08337 0.000001000.00000 74 D28 0.00713 -0.08862 0.000001000.00000 75 D29 -0.15739 -0.08224 0.000001000.00000 76 D30 0.05583 -0.09754 0.000001000.00000 77 D31 0.05363 -0.09642 0.000001000.00000 78 D32 -0.00002 0.20300 0.000001000.00000 79 D33 -0.00496 0.21075 0.000001000.00000 80 D34 0.01546 0.20755 0.000001000.00000 81 D35 -0.01120 0.20760 0.000001000.00000 82 D36 -0.01615 0.21535 0.000001000.00000 83 D37 0.00428 0.21215 0.000001000.00000 84 D38 0.00018 0.21078 0.000001000.00000 85 D39 -0.00476 0.21853 0.000001000.00000 86 D40 0.01566 0.21533 0.000001000.00000 87 D41 -0.05596 -0.09750 0.000001000.00000 88 D42 -0.05373 -0.09637 0.000001000.00000 RFO step: Lambda0=6.046297635D-03 Lambda=-1.08893674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524935 RMS(Int)= 0.00001597 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61537 -0.00094 0.00000 -0.00068 -0.00068 2.61469 R2 2.02982 0.00002 0.00000 0.00012 0.00012 2.02994 R3 2.03050 0.00005 0.00000 0.00026 0.00026 2.03076 R4 2.61537 -0.00094 0.00000 -0.00068 -0.00068 2.61469 R5 2.03526 -0.00065 0.00000 -0.00019 -0.00019 2.03508 R6 3.97947 0.00296 0.00000 0.00458 0.00458 3.98405 R7 2.02982 0.00002 0.00000 0.00012 0.00012 2.02994 R8 2.03050 0.00005 0.00000 0.00026 0.00026 2.03076 R9 2.61546 -0.00097 0.00000 -0.00068 -0.00068 2.61478 R10 2.03054 0.00005 0.00000 0.00024 0.00024 2.03078 R11 2.02984 0.00001 0.00000 0.00012 0.00012 2.02996 R12 2.61546 -0.00097 0.00000 -0.00068 -0.00068 2.61478 R13 2.03530 -0.00066 0.00000 -0.00020 -0.00020 2.03510 R14 2.03054 0.00005 0.00000 0.00024 0.00024 2.03078 R15 2.02984 0.00001 0.00000 0.00012 0.00012 2.02996 R16 3.97947 0.00296 0.00000 0.00458 0.00458 3.98405 A1 2.08873 -0.00023 0.00000 -0.00215 -0.00215 2.08658 A2 2.06780 0.00014 0.00000 0.00138 0.00138 2.06918 A3 1.99842 0.00005 0.00000 -0.00053 -0.00053 1.99789 A4 2.10700 0.00160 0.00000 0.00270 0.00269 2.10969 A5 2.05336 -0.00079 0.00000 -0.00075 -0.00075 2.05261 A6 2.05336 -0.00079 0.00000 -0.00075 -0.00075 2.05261 A7 1.80904 -0.00004 0.00000 0.00222 0.00221 1.81125 A8 2.08873 -0.00023 0.00000 -0.00215 -0.00215 2.08658 A9 2.06780 0.00014 0.00000 0.00138 0.00138 2.06918 A10 1.76148 0.00061 0.00000 0.00118 0.00119 1.76267 A11 1.61078 -0.00049 0.00000 -0.00092 -0.00092 1.60986 A12 1.99842 0.00005 0.00000 -0.00053 -0.00053 1.99789 A13 1.80851 0.00000 0.00000 0.00242 0.00241 1.81092 A14 1.61192 -0.00055 0.00000 -0.00127 -0.00127 1.61065 A15 1.76209 0.00057 0.00000 0.00103 0.00104 1.76313 A16 2.06751 0.00017 0.00000 0.00143 0.00143 2.06895 A17 2.08829 -0.00022 0.00000 -0.00201 -0.00201 2.08628 A18 1.99856 0.00004 0.00000 -0.00059 -0.00059 1.99797 A19 2.10733 0.00158 0.00000 0.00258 0.00257 2.10991 A20 2.05314 -0.00078 0.00000 -0.00069 -0.00069 2.05246 A21 2.05314 -0.00078 0.00000 -0.00069 -0.00069 2.05246 A22 2.06751 0.00017 0.00000 0.00143 0.00143 2.06895 A23 2.08829 -0.00022 0.00000 -0.00201 -0.00201 2.08628 A24 1.99856 0.00004 0.00000 -0.00059 -0.00059 1.99797 A25 1.80904 -0.00004 0.00000 0.00222 0.00221 1.81125 A26 1.76148 0.00061 0.00000 0.00118 0.00119 1.76267 A27 1.61078 -0.00049 0.00000 -0.00092 -0.00092 1.60986 A28 1.80851 0.00000 0.00000 0.00242 0.00241 1.81092 A29 1.61192 -0.00055 0.00000 -0.00127 -0.00127 1.61065 A30 1.76209 0.00057 0.00000 0.00103 0.00104 1.76313 D1 3.07212 -0.00019 0.00000 -0.00408 -0.00409 3.06803 D2 0.33141 -0.00003 0.00000 -0.00719 -0.00720 0.32422 D3 -0.62031 -0.00027 0.00000 -0.00679 -0.00679 -0.62710 D4 2.92217 -0.00010 0.00000 -0.00990 -0.00990 2.91227 D5 -1.12998 0.00082 0.00000 0.00609 0.00609 -1.12389 D6 -3.07212 0.00019 0.00000 0.00408 0.00409 -3.06803 D7 0.62031 0.00027 0.00000 0.00679 0.00679 0.62710 D8 1.61073 0.00066 0.00000 0.00920 0.00920 1.61993 D9 -0.33141 0.00003 0.00000 0.00719 0.00720 -0.32422 D10 -2.92217 0.00010 0.00000 0.00990 0.00990 -2.91227 D11 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 D12 2.09523 0.00000 0.00000 0.00158 0.00158 2.09681 D13 -2.17170 -0.00001 0.00000 0.00082 0.00082 -2.17089 D14 2.17216 -0.00002 0.00000 -0.00097 -0.00097 2.17120 D15 -2.01580 -0.00001 0.00000 0.00060 0.00060 -2.01520 D16 0.00045 -0.00002 0.00000 -0.00016 -0.00016 0.00029 D17 -2.09527 0.00001 0.00000 -0.00156 -0.00156 -2.09683 D18 -0.00005 0.00001 0.00000 0.00001 0.00001 -0.00004 D19 2.01620 0.00000 0.00000 -0.00075 -0.00076 2.01545 D20 1.13056 -0.00084 0.00000 -0.00636 -0.00636 1.12420 D21 -1.60986 -0.00067 0.00000 -0.00950 -0.00949 -1.61935 D22 -0.62066 -0.00024 0.00000 -0.00678 -0.00678 -0.62744 D23 2.92211 -0.00007 0.00000 -0.00992 -0.00992 2.91219 D24 3.07287 -0.00023 0.00000 -0.00433 -0.00433 3.06854 D25 0.33246 -0.00006 0.00000 -0.00747 -0.00747 0.32499 D26 0.62066 0.00024 0.00000 0.00678 0.00678 0.62744 D27 -3.07287 0.00023 0.00000 0.00433 0.00433 -3.06854 D28 -2.92211 0.00007 0.00000 0.00992 0.00992 -2.91219 D29 -0.33246 0.00006 0.00000 0.00747 0.00747 -0.32499 D30 1.12998 -0.00082 0.00000 -0.00609 -0.00609 1.12389 D31 -1.61073 -0.00066 0.00000 -0.00920 -0.00920 -1.61993 D32 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 D33 -2.09523 0.00000 0.00000 -0.00158 -0.00158 -2.09681 D34 2.17170 0.00001 0.00000 -0.00082 -0.00082 2.17089 D35 -2.17216 0.00002 0.00000 0.00097 0.00097 -2.17120 D36 2.01580 0.00001 0.00000 -0.00060 -0.00060 2.01520 D37 -0.00045 0.00002 0.00000 0.00016 0.00016 -0.00029 D38 2.09527 -0.00001 0.00000 0.00156 0.00156 2.09683 D39 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00004 D40 -2.01620 0.00000 0.00000 0.00075 0.00076 -2.01545 D41 -1.13056 0.00084 0.00000 0.00636 0.00636 -1.12420 D42 1.60986 0.00067 0.00000 0.00950 0.00949 1.61935 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.021528 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-5.454467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590565 -0.007052 -0.798278 2 6 0 -1.951682 -0.406325 0.362265 3 6 0 -0.752706 0.167657 0.746256 4 6 0 0.585657 -0.395045 -0.782452 5 6 0 -0.195367 -1.144851 -1.644057 6 6 0 -1.252374 -0.569771 -2.327131 7 1 0 -3.484558 -0.513297 -1.111962 8 1 0 -2.182274 -1.385234 0.747378 9 1 0 -0.217770 -2.211423 -1.496755 10 1 0 -1.151287 0.443465 -2.670626 11 1 0 -1.885863 -1.185698 -2.938072 12 1 0 -2.543323 1.028828 -1.080325 13 1 0 -0.240843 -0.204945 1.614052 14 1 0 -0.598990 1.213659 0.553689 15 1 0 0.793158 0.628306 -1.036517 16 1 0 1.357718 -0.877358 -0.212171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383636 0.000000 3 C 2.407038 1.383636 0.000000 4 C 3.199871 2.783630 2.108269 0.000000 5 C 2.783326 2.766838 2.783326 1.383680 0.000000 6 C 2.108269 2.783630 3.199871 2.407264 1.383680 7 H 1.074200 2.129435 3.373379 4.085243 3.391278 8 H 2.110719 1.076915 2.110719 3.313955 3.118421 9 H 3.313198 3.117818 3.313198 2.110676 1.076929 10 H 2.404199 3.249800 3.451089 2.699124 2.119050 11 H 2.542544 3.391752 4.085326 3.373462 2.129301 12 H 1.074631 2.119144 2.698948 3.450603 3.248934 13 H 3.373379 2.129435 1.074200 2.542139 3.391278 14 H 2.698948 2.119144 1.074631 2.403454 3.248934 15 H 3.451089 3.249800 2.404199 1.074641 2.119050 16 H 4.085326 3.391752 2.542544 1.074209 2.129301 6 7 8 9 10 6 C 0.000000 7 H 2.542139 0.000000 8 H 3.313955 2.431740 0.000000 9 H 2.110676 3.701838 3.094834 0.000000 10 H 1.074641 2.964621 4.011212 3.049239 0.000000 11 H 1.074209 2.518457 3.702731 2.431470 1.807014 12 H 2.403454 1.806952 3.049352 4.010092 2.193051 13 H 4.085243 4.248284 2.431740 3.701838 4.428070 14 H 3.450603 3.752769 3.049352 4.010092 3.360720 15 H 2.699124 4.428070 4.011212 3.049239 2.546634 16 H 3.373462 4.938603 3.702731 2.431470 3.752823 11 12 13 14 15 11 H 0.000000 12 H 2.964389 0.000000 13 H 4.938603 3.752769 0.000000 14 H 4.427794 2.546487 1.806952 0.000000 15 H 3.752823 3.360720 2.964621 2.193051 0.000000 16 H 4.248109 4.427794 2.518457 2.964389 1.807014 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 -0.179790 1.054126 1.203519 2 6 0 0.418092 1.383562 0.000000 3 6 0 -0.179790 1.054126 -1.203519 4 6 0 -0.179790 -1.054143 -1.203632 5 6 0 0.418133 -1.383277 0.000000 6 6 0 -0.179790 -1.054143 1.203632 7 1 0 0.334383 1.259028 2.124142 8 1 0 1.482391 1.547918 0.000000 9 1 0 1.482557 -1.546916 0.000000 10 1 0 -1.251315 -1.096952 1.273317 11 1 0 0.334606 -1.259429 2.124055 12 1 0 -1.251335 1.096098 1.273244 13 1 0 0.334383 1.259028 -2.124142 14 1 0 -1.251335 1.096098 -1.273244 15 1 0 -1.251315 -1.096952 -1.273317 16 1 0 0.334606 -1.259429 -2.124055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451398 3.8208068 2.4112469 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5738678499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602605726 A.U. after 9 cycles Convg = 0.8218D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001858617 -0.000259205 0.002078241 2 6 0.000697466 0.001346110 -0.000982187 3 6 -0.001699221 -0.000244052 0.002212197 4 6 0.001606684 -0.001714644 -0.001702562 5 6 -0.000326817 0.001769330 0.000188746 6 6 0.001591694 -0.001716069 -0.001715160 7 1 -0.000089204 0.000009277 0.000183038 8 1 -0.000097588 0.000624317 0.000045502 9 1 0.000242866 0.000486341 -0.000344002 10 1 -0.000212305 0.000045126 0.000259388 11 1 0.000119442 -0.000072083 -0.000074804 12 1 0.000197463 -0.000119484 -0.000179323 13 1 -0.000165578 0.000002017 0.000118853 14 1 0.000156186 -0.000123408 -0.000214013 15 1 -0.000223935 0.000044020 0.000249614 16 1 0.000061464 -0.000077594 -0.000123528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212197 RMS 0.000917491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002255139 RMS 0.000500830 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- 0.00603 0.01412 0.01684 0.02083 0.03970 Eigenvalues --- 0.04116 0.04215 0.05351 0.05527 0.06093 Eigenvalues --- 0.06227 0.06497 0.06711 0.06920 0.07210 Eigenvalues --- 0.07902 0.08208 0.08279 0.08283 0.08669 Eigenvalues --- 0.09902 0.10206 0.14800 0.14831 0.15666 Eigenvalues --- 0.16043 0.19255 0.31172 0.36030 0.36030 Eigenvalues --- 0.36030 0.36034 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39023 0.39325 0.41462 Eigenvalues --- 0.43148 0.486221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00314 0.00000 0.00000 -0.00314 0.00000 R6 R7 R8 R9 R10 1 -0.00006 0.00000 0.00000 0.00313 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00313 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00006 -0.01151 0.00975 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00502 -0.00502 -0.00935 0.01151 -0.00975 A10 A11 A12 A13 A14 1 -0.01037 0.01403 0.00127 0.00937 -0.01410 A15 A16 A17 A18 A19 1 0.01043 0.00973 -0.01149 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00504 -0.00504 -0.00973 0.01149 0.00127 A25 A26 A27 A28 A29 1 0.00935 0.01037 -0.01403 -0.00937 0.01410 A30 D1 D2 D3 D4 1 -0.01043 -0.08345 -0.08235 -0.08968 -0.08858 D5 D6 D7 D8 D9 1 -0.09740 -0.08345 -0.08968 -0.09630 -0.08235 D10 D11 D12 D13 D14 1 -0.08858 0.20322 0.21085 0.20766 0.20771 D15 D16 D17 D18 D19 1 0.21534 0.21215 0.21089 0.21852 0.21533 D20 D21 D22 D23 D24 1 -0.09737 -0.09626 -0.08957 -0.08846 -0.08333 D25 D26 D27 D28 D29 1 -0.08222 -0.08957 -0.08333 -0.08846 -0.08222 D30 D31 D32 D33 D34 1 -0.09740 -0.09630 0.20322 0.21085 0.20766 D35 D36 D37 D38 D39 1 0.20771 0.21534 0.21215 0.21089 0.21852 D40 D41 D42 1 0.21533 -0.09737 -0.09626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.00314 0.00000 0.00603 2 R2 0.00419 0.00000 -0.00001 0.01412 3 R3 0.00348 0.00000 -0.00127 0.01684 4 R4 -0.06507 -0.00314 0.00003 0.02083 5 R5 0.00000 0.00000 -0.00046 0.03970 6 R6 0.58305 -0.00006 0.00000 0.04116 7 R7 -0.00419 0.00000 -0.00002 0.04215 8 R8 -0.00348 0.00000 0.00000 0.05351 9 R9 -0.06485 0.00313 0.00000 0.05527 10 R10 -0.00348 0.00000 -0.00026 0.06093 11 R11 -0.00419 0.00000 0.00000 0.06227 12 R12 0.06485 -0.00313 0.00000 0.06497 13 R13 0.00000 0.00000 0.00000 0.06711 14 R14 0.00348 0.00000 0.00000 0.06920 15 R15 0.00419 0.00000 0.00010 0.07210 16 R16 -0.58305 0.00006 -0.00002 0.07902 17 A1 -0.04729 -0.01151 0.00000 0.08208 18 A2 -0.02223 0.00975 0.00000 0.08279 19 A3 -0.01954 -0.00127 0.00037 0.08283 20 A4 0.00000 0.00000 -0.00002 0.08669 21 A5 -0.00983 0.00502 0.00000 0.09902 22 A6 0.00983 -0.00502 0.00027 0.10206 23 A7 -0.10850 -0.00935 0.00000 0.14800 24 A8 0.04729 0.01151 0.00000 0.14831 25 A9 0.02223 -0.00975 -0.00063 0.15666 26 A10 -0.04642 -0.01037 -0.00009 0.16043 27 A11 -0.00973 0.01403 0.00000 0.19255 28 A12 0.01954 0.00127 0.00266 0.31172 29 A13 -0.10890 0.00937 0.00000 0.36030 30 A14 -0.00078 -0.01410 0.00000 0.36030 31 A15 -0.03720 0.01043 0.00000 0.36030 32 A16 0.01522 0.00973 -0.00010 0.36034 33 A17 0.03998 -0.01149 0.00000 0.36063 34 A18 0.02511 -0.00127 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00995 0.00504 0.00001 0.36070 37 A21 -0.00995 -0.00504 0.00000 0.36367 38 A22 -0.01522 -0.00973 -0.00180 0.39023 39 A23 -0.03998 0.01149 0.00013 0.39325 40 A24 -0.02511 0.00127 0.00000 0.41462 41 A25 0.10850 0.00935 0.00000 0.43148 42 A26 0.04642 0.01037 -0.00303 0.48622 43 A27 0.00973 -0.01403 0.000001000.00000 44 A28 0.10890 -0.00937 0.000001000.00000 45 A29 0.00078 0.01410 0.000001000.00000 46 A30 0.03720 -0.01043 0.000001000.00000 47 D1 0.16701 -0.08345 0.000001000.00000 48 D2 0.16485 -0.08235 0.000001000.00000 49 D3 -0.01316 -0.08968 0.000001000.00000 50 D4 -0.01532 -0.08858 0.000001000.00000 51 D5 0.05554 -0.09740 0.000001000.00000 52 D6 0.16701 -0.08345 0.000001000.00000 53 D7 -0.01316 -0.08968 0.000001000.00000 54 D8 0.05338 -0.09630 0.000001000.00000 55 D9 0.16485 -0.08235 0.000001000.00000 56 D10 -0.01532 -0.08858 0.000001000.00000 57 D11 -0.00002 0.20322 0.000001000.00000 58 D12 -0.00482 0.21085 0.000001000.00000 59 D13 0.01571 0.20766 0.000001000.00000 60 D14 -0.01145 0.20771 0.000001000.00000 61 D15 -0.01626 0.21534 0.000001000.00000 62 D16 0.00428 0.21215 0.000001000.00000 63 D17 0.00005 0.21089 0.000001000.00000 64 D18 -0.00476 0.21852 0.000001000.00000 65 D19 0.01578 0.21533 0.000001000.00000 66 D20 -0.05565 -0.09737 0.000001000.00000 67 D21 -0.05347 -0.09626 0.000001000.00000 68 D22 0.00506 -0.08957 0.000001000.00000 69 D23 0.00725 -0.08846 0.000001000.00000 70 D24 -0.15939 -0.08333 0.000001000.00000 71 D25 -0.15721 -0.08222 0.000001000.00000 72 D26 0.00506 -0.08957 0.000001000.00000 73 D27 -0.15939 -0.08333 0.000001000.00000 74 D28 0.00725 -0.08846 0.000001000.00000 75 D29 -0.15721 -0.08222 0.000001000.00000 76 D30 0.05554 -0.09740 0.000001000.00000 77 D31 0.05338 -0.09630 0.000001000.00000 78 D32 -0.00002 0.20322 0.000001000.00000 79 D33 -0.00482 0.21085 0.000001000.00000 80 D34 0.01571 0.20766 0.000001000.00000 81 D35 -0.01145 0.20771 0.000001000.00000 82 D36 -0.01626 0.21534 0.000001000.00000 83 D37 0.00428 0.21215 0.000001000.00000 84 D38 0.00005 0.21089 0.000001000.00000 85 D39 -0.00476 0.21852 0.000001000.00000 86 D40 0.01578 0.21533 0.000001000.00000 87 D41 -0.05565 -0.09737 0.000001000.00000 88 D42 -0.05347 -0.09626 0.000001000.00000 RFO step: Lambda0=6.031996346D-03 Lambda=-1.56630830D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00917339 RMS(Int)= 0.00006231 Iteration 2 RMS(Cart)= 0.00005965 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61469 -0.00053 0.00000 -0.00071 -0.00071 2.61398 R2 2.02994 0.00002 0.00000 0.00017 0.00017 2.03012 R3 2.03076 -0.00006 0.00000 -0.00027 -0.00027 2.03049 R4 2.61469 -0.00053 0.00000 -0.00071 -0.00071 2.61398 R5 2.03508 -0.00053 0.00000 -0.00047 -0.00047 2.03460 R6 3.98405 0.00226 0.00000 0.01347 0.01347 3.99752 R7 2.02994 0.00002 0.00000 0.00017 0.00017 2.03012 R8 2.03076 -0.00006 0.00000 -0.00027 -0.00027 2.03049 R9 2.61478 -0.00056 0.00000 -0.00078 -0.00078 2.61399 R10 2.03078 -0.00006 0.00000 -0.00028 -0.00029 2.03049 R11 2.02996 0.00001 0.00000 0.00016 0.00016 2.03012 R12 2.61478 -0.00056 0.00000 -0.00078 -0.00078 2.61399 R13 2.03510 -0.00053 0.00000 -0.00049 -0.00049 2.03461 R14 2.03078 -0.00006 0.00000 -0.00028 -0.00029 2.03049 R15 2.02996 0.00001 0.00000 0.00016 0.00016 2.03012 R16 3.98405 0.00226 0.00000 0.01347 0.01347 3.99752 A1 2.08658 -0.00008 0.00000 -0.00107 -0.00107 2.08551 A2 2.06918 0.00010 0.00000 0.00296 0.00296 2.07214 A3 1.99789 0.00004 0.00000 0.00016 0.00016 1.99805 A4 2.10969 0.00148 0.00000 0.00926 0.00920 2.11889 A5 2.05261 -0.00071 0.00000 -0.00149 -0.00154 2.05106 A6 2.05261 -0.00071 0.00000 -0.00149 -0.00154 2.05106 A7 1.81125 -0.00017 0.00000 -0.00032 -0.00033 1.81092 A8 2.08658 -0.00008 0.00000 -0.00107 -0.00107 2.08551 A9 2.06918 0.00010 0.00000 0.00296 0.00296 2.07214 A10 1.76267 0.00048 0.00000 0.00086 0.00087 1.76354 A11 1.60986 -0.00040 0.00000 -0.00440 -0.00439 1.60547 A12 1.99789 0.00004 0.00000 0.00016 0.00016 1.99805 A13 1.81092 -0.00014 0.00000 0.00010 0.00010 1.81102 A14 1.61065 -0.00045 0.00000 -0.00507 -0.00507 1.60558 A15 1.76313 0.00044 0.00000 0.00059 0.00060 1.76373 A16 2.06895 0.00012 0.00000 0.00300 0.00300 2.07195 A17 2.08628 -0.00007 0.00000 -0.00083 -0.00083 2.08545 A18 1.99797 0.00003 0.00000 0.00012 0.00011 1.99808 A19 2.10991 0.00147 0.00000 0.00899 0.00893 2.11883 A20 2.05246 -0.00071 0.00000 -0.00129 -0.00134 2.05111 A21 2.05246 -0.00071 0.00000 -0.00129 -0.00134 2.05111 A22 2.06895 0.00012 0.00000 0.00300 0.00300 2.07195 A23 2.08628 -0.00007 0.00000 -0.00083 -0.00083 2.08545 A24 1.99797 0.00003 0.00000 0.00012 0.00011 1.99808 A25 1.81125 -0.00017 0.00000 -0.00032 -0.00033 1.81092 A26 1.76267 0.00048 0.00000 0.00086 0.00087 1.76354 A27 1.60986 -0.00040 0.00000 -0.00440 -0.00439 1.60547 A28 1.81092 -0.00014 0.00000 0.00010 0.00010 1.81102 A29 1.61065 -0.00045 0.00000 -0.00507 -0.00507 1.60558 A30 1.76313 0.00044 0.00000 0.00059 0.00060 1.76373 D1 3.06803 -0.00006 0.00000 -0.00431 -0.00431 3.06372 D2 0.32422 -0.00004 0.00000 -0.02134 -0.02134 0.30288 D3 -0.62710 0.00005 0.00000 -0.00025 -0.00024 -0.62734 D4 2.91227 0.00007 0.00000 -0.01727 -0.01727 2.89500 D5 -1.12389 0.00050 0.00000 0.00464 0.00464 -1.11925 D6 -3.06803 0.00006 0.00000 0.00431 0.00431 -3.06372 D7 0.62710 -0.00005 0.00000 0.00025 0.00024 0.62734 D8 1.61993 0.00047 0.00000 0.02167 0.02167 1.64160 D9 -0.32422 0.00004 0.00000 0.02134 0.02134 -0.30288 D10 -2.91227 -0.00007 0.00000 0.01727 0.01727 -2.89500 D11 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D12 2.09681 -0.00004 0.00000 0.00159 0.00160 2.09841 D13 -2.17089 -0.00006 0.00000 0.00060 0.00061 -2.17028 D14 2.17120 0.00004 0.00000 -0.00096 -0.00096 2.17024 D15 -2.01520 0.00000 0.00000 0.00065 0.00065 -2.01455 D16 0.00029 -0.00001 0.00000 -0.00034 -0.00034 -0.00005 D17 -2.09683 0.00005 0.00000 -0.00171 -0.00171 -2.09853 D18 -0.00004 0.00001 0.00000 -0.00010 -0.00009 -0.00013 D19 2.01545 0.00000 0.00000 -0.00109 -0.00108 2.01437 D20 1.12420 -0.00051 0.00000 -0.00509 -0.00509 1.11911 D21 -1.61935 -0.00048 0.00000 -0.02251 -0.02252 -1.64187 D22 -0.62744 0.00007 0.00000 -0.00016 -0.00016 -0.62760 D23 2.91219 0.00010 0.00000 -0.01758 -0.01759 2.89460 D24 3.06854 -0.00009 0.00000 -0.00468 -0.00468 3.06386 D25 0.32499 -0.00007 0.00000 -0.02210 -0.02211 0.30288 D26 0.62744 -0.00007 0.00000 0.00016 0.00016 0.62760 D27 -3.06854 0.00009 0.00000 0.00468 0.00468 -3.06386 D28 -2.91219 -0.00010 0.00000 0.01759 0.01759 -2.89460 D29 -0.32499 0.00007 0.00000 0.02210 0.02211 -0.30288 D30 1.12389 -0.00050 0.00000 -0.00464 -0.00464 1.11925 D31 -1.61993 -0.00047 0.00000 -0.02167 -0.02167 -1.64160 D32 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D33 -2.09681 0.00004 0.00000 -0.00160 -0.00160 -2.09841 D34 2.17089 0.00006 0.00000 -0.00061 -0.00061 2.17028 D35 -2.17120 -0.00004 0.00000 0.00096 0.00096 -2.17024 D36 2.01520 0.00000 0.00000 -0.00065 -0.00065 2.01455 D37 -0.00029 0.00001 0.00000 0.00034 0.00034 0.00005 D38 2.09683 -0.00005 0.00000 0.00170 0.00171 2.09853 D39 0.00004 -0.00001 0.00000 0.00009 0.00009 0.00013 D40 -2.01545 0.00000 0.00000 0.00108 0.00108 -2.01437 D41 -1.12420 0.00051 0.00000 0.00509 0.00509 -1.11911 D42 1.61935 0.00048 0.00000 0.02251 0.02252 1.64187 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.037063 0.001800 NO RMS Displacement 0.009165 0.001200 NO Predicted change in Energy=-7.889622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595002 -0.006700 -0.797401 2 6 0 -1.952995 -0.399772 0.363085 3 6 0 -0.752869 0.168416 0.750726 4 6 0 0.589885 -0.396493 -0.783154 5 6 0 -0.192512 -1.140396 -1.647958 6 6 0 -1.252227 -0.571607 -2.331263 7 1 0 -3.487807 -0.517755 -1.106960 8 1 0 -2.195687 -1.370070 0.761622 9 1 0 -0.201522 -2.208955 -1.516368 10 1 0 -1.160053 0.442087 -2.675441 11 1 0 -1.883646 -1.192561 -2.939404 12 1 0 -2.550299 1.026899 -1.087566 13 1 0 -0.244711 -0.209461 1.618533 14 1 0 -0.590523 1.213198 0.559427 15 1 0 0.799483 0.628363 -1.028649 16 1 0 1.359415 -0.884271 -0.213939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383259 0.000000 3 C 2.412637 1.383259 0.000000 4 C 3.208683 2.789286 2.115395 0.000000 5 C 2.789386 2.773467 2.789386 1.383266 0.000000 6 C 2.115395 2.789286 3.208683 2.412609 1.383266 7 H 1.074292 2.128521 3.376642 4.092325 3.396959 8 H 2.109214 1.076666 2.109214 3.330705 3.141900 9 H 3.331004 3.142156 3.331004 2.109253 1.076668 10 H 2.405727 3.251173 3.461114 2.710396 2.120403 11 H 2.549602 3.397022 4.092429 3.376610 2.128494 12 H 1.074487 2.120508 2.710548 3.461137 3.251211 13 H 3.376642 2.128521 1.074292 2.549438 3.396959 14 H 2.710548 2.120508 1.074487 2.405617 3.251211 15 H 3.461114 3.251173 2.405727 1.074490 2.120403 16 H 4.092429 3.397022 2.549602 1.074295 2.128494 6 7 8 9 10 6 C 0.000000 7 H 2.549438 0.000000 8 H 3.330705 2.426441 0.000000 9 H 2.109253 3.718527 3.141601 0.000000 10 H 1.074490 2.966456 4.021175 3.047992 0.000000 11 H 1.074295 2.527161 3.718396 2.426444 1.807025 12 H 2.405617 1.807001 3.048066 4.021365 2.190008 13 H 4.092325 4.247473 2.426441 3.718527 4.438533 14 H 3.461137 3.763947 3.048066 4.021365 3.373921 15 H 2.710396 4.438533 4.021175 3.047992 2.566399 16 H 3.376610 4.942406 3.718396 2.426444 3.763766 11 12 13 14 15 11 H 0.000000 12 H 2.966434 0.000000 13 H 4.942406 3.763947 0.000000 14 H 4.438655 2.566713 1.807001 0.000000 15 H 3.763766 3.373921 2.966456 2.190008 0.000000 16 H 4.247428 4.438655 2.527161 2.966434 1.807025 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178220 -1.057736 1.206318 2 6 0 -0.413366 -1.386716 0.000000 3 6 0 0.178220 -1.057736 -1.206318 4 6 0 0.178220 1.057659 -1.206305 5 6 0 -0.413347 1.386752 0.000000 6 6 0 0.178220 1.057659 1.206305 7 1 0 -0.341494 -1.263514 2.123737 8 1 0 -1.474207 -1.570631 0.000000 9 1 0 -1.474138 1.570970 0.000000 10 1 0 1.249303 1.095028 1.283200 11 1 0 -0.341433 1.263647 2.123714 12 1 0 1.249294 -1.094980 1.283356 13 1 0 -0.341494 -1.263514 -2.123737 14 1 0 1.249294 -1.094980 -1.283356 15 1 0 1.249303 1.095028 -1.283200 16 1 0 -0.341433 1.263647 -2.123714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353231 3.8039291 2.3978331 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2765553764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602692825 A.U. after 12 cycles Convg = 0.2864D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052005 0.000034341 0.001752206 2 6 -0.000138163 0.000862234 0.000066870 3 6 -0.001546157 -0.000012633 0.001336921 4 6 0.000943663 -0.001061360 -0.001527591 5 6 0.000319155 0.000653093 -0.000453641 6 6 0.001457877 -0.001012478 -0.001095446 7 1 -0.000074923 0.000141010 0.000295396 8 1 0.000431274 -0.000029811 -0.000509806 9 1 -0.000403682 0.000320513 0.000444091 10 1 -0.000165941 0.000136021 0.000421952 11 1 0.000295108 -0.000012370 -0.000133610 12 1 0.000400157 -0.000097846 -0.000203636 13 1 -0.000292647 0.000120313 0.000112421 14 1 0.000143969 -0.000122199 -0.000418935 15 1 -0.000400998 0.000113677 0.000224410 16 1 0.000083313 -0.000032504 -0.000311602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752206 RMS 0.000657875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001676613 RMS 0.000339215 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- 0.00602 0.01411 0.01807 0.02067 0.03211 Eigenvalues --- 0.04123 0.04181 0.05343 0.05520 0.06078 Eigenvalues --- 0.06243 0.06480 0.06704 0.06914 0.07207 Eigenvalues --- 0.07892 0.08111 0.08211 0.08290 0.08688 Eigenvalues --- 0.09900 0.10141 0.14908 0.14934 0.15423 Eigenvalues --- 0.16027 0.19299 0.27844 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36071 0.36367 0.38074 0.39336 0.41498 Eigenvalues --- 0.43153 0.463181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00309 0.00000 0.00000 -0.00309 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01143 0.00977 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00477 -0.00477 -0.00917 0.01143 -0.00977 A10 A11 A12 A13 A14 1 -0.01042 0.01405 0.00123 0.00919 -0.01413 A15 A16 A17 A18 A19 1 0.01048 0.00974 -0.01140 -0.00124 0.00000 A20 A21 A22 A23 A24 1 0.00479 -0.00479 -0.00974 0.01140 0.00124 A25 A26 A27 A28 A29 1 0.00917 0.01042 -0.01405 -0.00919 0.01413 A30 D1 D2 D3 D4 1 -0.01048 -0.08340 -0.08240 -0.08943 -0.08844 D5 D6 D7 D8 D9 1 -0.09730 -0.08340 -0.08943 -0.09630 -0.08240 D10 D11 D12 D13 D14 1 -0.08844 0.20332 0.21090 0.20771 0.20778 D15 D16 D17 D18 D19 1 0.21536 0.21217 0.21095 0.21853 0.21534 D20 D21 D22 D23 D24 1 -0.09729 -0.09629 -0.08934 -0.08834 -0.08329 D25 D26 D27 D28 D29 1 -0.08229 -0.08934 -0.08329 -0.08834 -0.08229 D30 D31 D32 D33 D34 1 -0.09730 -0.09630 0.20332 0.21090 0.20771 D35 D36 D37 D38 D39 1 0.20778 0.21536 0.21217 0.21095 0.21853 D40 D41 D42 1 0.21534 -0.09729 -0.09629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06501 0.00309 0.00000 0.00602 2 R2 0.00419 0.00000 -0.00001 0.01411 3 R3 0.00348 0.00000 -0.00042 0.01807 4 R4 -0.06501 -0.00309 0.00001 0.02067 5 R5 0.00000 0.00000 0.00053 0.03211 6 R6 0.58339 -0.00005 0.00000 0.04123 7 R7 -0.00419 0.00000 0.00000 0.04181 8 R8 -0.00348 0.00000 0.00000 0.05343 9 R9 -0.06479 0.00308 0.00000 0.05520 10 R10 -0.00348 0.00000 -0.00018 0.06078 11 R11 -0.00419 0.00000 0.00000 0.06243 12 R12 0.06479 -0.00308 -0.00001 0.06480 13 R13 0.00000 0.00000 0.00000 0.06704 14 R14 0.00348 0.00000 0.00000 0.06914 15 R15 0.00419 0.00000 0.00001 0.07207 16 R16 -0.58339 0.00005 -0.00003 0.07892 17 A1 -0.04721 -0.01143 0.00034 0.08111 18 A2 -0.02188 0.00977 0.00000 0.08211 19 A3 -0.01925 -0.00123 0.00000 0.08290 20 A4 0.00000 0.00000 -0.00003 0.08688 21 A5 -0.00981 0.00477 0.00000 0.09900 22 A6 0.00981 -0.00477 0.00045 0.10141 23 A7 -0.10860 -0.00917 0.00000 0.14908 24 A8 0.04721 0.01143 0.00000 0.14934 25 A9 0.02188 -0.00977 0.00161 0.15423 26 A10 -0.04683 -0.01042 -0.00005 0.16027 27 A11 -0.00911 0.01405 0.00000 0.19299 28 A12 0.01925 0.00123 0.00129 0.27844 29 A13 -0.10901 0.00919 0.00000 0.36030 30 A14 -0.00016 -0.01413 0.00000 0.36030 31 A15 -0.03759 0.01048 0.00000 0.36030 32 A16 0.01484 0.00974 -0.00002 0.36031 33 A17 0.03992 -0.01140 0.00000 0.36063 34 A18 0.02484 -0.00124 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00992 0.00479 -0.00017 0.36071 37 A21 -0.00992 -0.00479 0.00000 0.36367 38 A22 -0.01484 -0.00974 -0.00055 0.38074 39 A23 -0.03992 0.01140 -0.00002 0.39336 40 A24 -0.02484 0.00124 0.00000 0.41498 41 A25 0.10860 0.00917 0.00000 0.43153 42 A26 0.04683 0.01042 -0.00217 0.46318 43 A27 0.00911 -0.01405 0.000001000.00000 44 A28 0.10901 -0.00919 0.000001000.00000 45 A29 0.00016 0.01413 0.000001000.00000 46 A30 0.03759 -0.01048 0.000001000.00000 47 D1 0.16679 -0.08340 0.000001000.00000 48 D2 0.16475 -0.08240 0.000001000.00000 49 D3 -0.01357 -0.08943 0.000001000.00000 50 D4 -0.01562 -0.08844 0.000001000.00000 51 D5 0.05489 -0.09730 0.000001000.00000 52 D6 0.16679 -0.08340 0.000001000.00000 53 D7 -0.01357 -0.08943 0.000001000.00000 54 D8 0.05284 -0.09630 0.000001000.00000 55 D9 0.16475 -0.08240 0.000001000.00000 56 D10 -0.01562 -0.08844 0.000001000.00000 57 D11 -0.00002 0.20332 0.000001000.00000 58 D12 -0.00450 0.21090 0.000001000.00000 59 D13 0.01604 0.20771 0.000001000.00000 60 D14 -0.01179 0.20778 0.000001000.00000 61 D15 -0.01627 0.21536 0.000001000.00000 62 D16 0.00428 0.21217 0.000001000.00000 63 D17 -0.00027 0.21095 0.000001000.00000 64 D18 -0.00475 0.21853 0.000001000.00000 65 D19 0.01579 0.21534 0.000001000.00000 66 D20 -0.05498 -0.09729 0.000001000.00000 67 D21 -0.05291 -0.09629 0.000001000.00000 68 D22 0.00547 -0.08934 0.000001000.00000 69 D23 0.00754 -0.08834 0.000001000.00000 70 D24 -0.15919 -0.08329 0.000001000.00000 71 D25 -0.15712 -0.08229 0.000001000.00000 72 D26 0.00547 -0.08934 0.000001000.00000 73 D27 -0.15919 -0.08329 0.000001000.00000 74 D28 0.00754 -0.08834 0.000001000.00000 75 D29 -0.15712 -0.08229 0.000001000.00000 76 D30 0.05489 -0.09730 0.000001000.00000 77 D31 0.05284 -0.09630 0.000001000.00000 78 D32 -0.00002 0.20332 0.000001000.00000 79 D33 -0.00450 0.21090 0.000001000.00000 80 D34 0.01604 0.20771 0.000001000.00000 81 D35 -0.01179 0.20778 0.000001000.00000 82 D36 -0.01627 0.21536 0.000001000.00000 83 D37 0.00428 0.21217 0.000001000.00000 84 D38 -0.00027 0.21095 0.000001000.00000 85 D39 -0.00475 0.21853 0.000001000.00000 86 D40 0.01579 0.21534 0.000001000.00000 87 D41 -0.05498 -0.09729 0.000001000.00000 88 D42 -0.05291 -0.09629 0.000001000.00000 RFO step: Lambda0=6.021343811D-03 Lambda=-5.63184377D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275325 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61398 -0.00079 0.00000 -0.00161 -0.00161 2.61237 R2 2.03012 -0.00009 0.00000 -0.00033 -0.00033 2.02978 R3 2.03049 -0.00002 0.00000 -0.00014 -0.00014 2.03034 R4 2.61398 -0.00079 0.00000 -0.00161 -0.00161 2.61237 R5 2.03460 -0.00026 0.00000 0.00017 0.00017 2.03477 R6 3.99752 0.00168 0.00000 0.01569 0.01569 4.01321 R7 2.03012 -0.00009 0.00000 -0.00033 -0.00033 2.02978 R8 2.03049 -0.00002 0.00000 -0.00014 -0.00014 2.03034 R9 2.61399 -0.00078 0.00000 -0.00155 -0.00155 2.61244 R10 2.03049 -0.00002 0.00000 -0.00014 -0.00014 2.03035 R11 2.03012 -0.00009 0.00000 -0.00034 -0.00033 2.02979 R12 2.61399 -0.00078 0.00000 -0.00155 -0.00155 2.61244 R13 2.03461 -0.00026 0.00000 0.00016 0.00016 2.03477 R14 2.03049 -0.00002 0.00000 -0.00014 -0.00014 2.03035 R15 2.03012 -0.00009 0.00000 -0.00034 -0.00033 2.02979 R16 3.99752 0.00168 0.00000 0.01569 0.01569 4.01321 A1 2.08551 -0.00010 0.00000 -0.00007 -0.00008 2.08543 A2 2.07214 0.00002 0.00000 0.00158 0.00157 2.07371 A3 1.99805 0.00009 0.00000 0.00140 0.00140 1.99944 A4 2.11889 0.00017 0.00000 -0.00079 -0.00080 2.11809 A5 2.05106 -0.00011 0.00000 0.00146 0.00145 2.05251 A6 2.05106 -0.00011 0.00000 0.00146 0.00145 2.05251 A7 1.81092 0.00005 0.00000 -0.00137 -0.00137 1.80955 A8 2.08551 -0.00010 0.00000 -0.00007 -0.00008 2.08543 A9 2.07214 0.00002 0.00000 0.00158 0.00157 2.07371 A10 1.76354 0.00025 0.00000 -0.00127 -0.00127 1.76227 A11 1.60547 -0.00032 0.00000 -0.00278 -0.00278 1.60269 A12 1.99805 0.00009 0.00000 0.00140 0.00140 1.99944 A13 1.81102 0.00004 0.00000 -0.00130 -0.00130 1.80972 A14 1.60558 -0.00033 0.00000 -0.00291 -0.00291 1.60267 A15 1.76373 0.00024 0.00000 -0.00124 -0.00124 1.76248 A16 2.07195 0.00003 0.00000 0.00151 0.00151 2.07346 A17 2.08545 -0.00009 0.00000 0.00003 0.00002 2.08547 A18 1.99808 0.00008 0.00000 0.00137 0.00137 1.99945 A19 2.11883 0.00017 0.00000 -0.00085 -0.00086 2.11797 A20 2.05111 -0.00011 0.00000 0.00154 0.00153 2.05264 A21 2.05111 -0.00011 0.00000 0.00154 0.00153 2.05264 A22 2.07195 0.00003 0.00000 0.00151 0.00151 2.07346 A23 2.08545 -0.00009 0.00000 0.00003 0.00002 2.08547 A24 1.99808 0.00008 0.00000 0.00137 0.00137 1.99945 A25 1.81092 0.00005 0.00000 -0.00137 -0.00137 1.80955 A26 1.76354 0.00025 0.00000 -0.00128 -0.00127 1.76227 A27 1.60547 -0.00032 0.00000 -0.00278 -0.00278 1.60269 A28 1.81102 0.00004 0.00000 -0.00130 -0.00130 1.80972 A29 1.60558 -0.00033 0.00000 -0.00292 -0.00291 1.60267 A30 1.76373 0.00024 0.00000 -0.00124 -0.00124 1.76248 D1 3.06372 0.00010 0.00000 0.00075 0.00074 3.06447 D2 0.30288 0.00026 0.00000 -0.00581 -0.00581 0.29707 D3 -0.62734 0.00016 0.00000 0.00693 0.00693 -0.62041 D4 2.89500 0.00032 0.00000 0.00037 0.00037 2.89538 D5 -1.11925 0.00019 0.00000 -0.00334 -0.00333 -1.12258 D6 -3.06372 -0.00010 0.00000 -0.00074 -0.00074 -3.06447 D7 0.62734 -0.00016 0.00000 -0.00692 -0.00693 0.62041 D8 1.64160 0.00003 0.00000 0.00322 0.00322 1.64482 D9 -0.30288 -0.00026 0.00000 0.00581 0.00581 -0.29707 D10 -2.89500 -0.00032 0.00000 -0.00037 -0.00037 -2.89538 D11 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D12 2.09841 -0.00006 0.00000 0.00046 0.00047 2.09887 D13 -2.17028 -0.00002 0.00000 0.00103 0.00104 -2.16924 D14 2.17024 0.00002 0.00000 -0.00118 -0.00118 2.16906 D15 -2.01455 -0.00004 0.00000 -0.00072 -0.00072 -2.01527 D16 -0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00020 D17 -2.09853 0.00007 0.00000 -0.00055 -0.00055 -2.09908 D18 -0.00013 0.00001 0.00000 -0.00009 -0.00009 -0.00022 D19 2.01437 0.00005 0.00000 0.00048 0.00048 2.01485 D20 1.11911 -0.00019 0.00000 0.00320 0.00320 1.12232 D21 -1.64187 -0.00003 0.00000 -0.00366 -0.00367 -1.64554 D22 -0.62760 0.00017 0.00000 0.00693 0.00693 -0.62067 D23 2.89460 0.00033 0.00000 0.00006 0.00006 2.89467 D24 3.06386 0.00009 0.00000 0.00075 0.00075 3.06461 D25 0.30288 0.00026 0.00000 -0.00611 -0.00612 0.29676 D26 0.62760 -0.00017 0.00000 -0.00693 -0.00693 0.62067 D27 -3.06386 -0.00009 0.00000 -0.00075 -0.00075 -3.06461 D28 -2.89460 -0.00033 0.00000 -0.00006 -0.00006 -2.89467 D29 -0.30288 -0.00026 0.00000 0.00612 0.00612 -0.29676 D30 1.11925 -0.00019 0.00000 0.00334 0.00333 1.12258 D31 -1.64160 -0.00003 0.00000 -0.00322 -0.00322 -1.64482 D32 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 -2.09841 0.00006 0.00000 -0.00047 -0.00047 -2.09887 D34 2.17028 0.00002 0.00000 -0.00103 -0.00104 2.16924 D35 -2.17024 -0.00002 0.00000 0.00118 0.00118 -2.16906 D36 2.01455 0.00004 0.00000 0.00072 0.00072 2.01527 D37 0.00005 0.00000 0.00000 0.00015 0.00015 0.00020 D38 2.09853 -0.00007 0.00000 0.00055 0.00055 2.09908 D39 0.00013 -0.00001 0.00000 0.00009 0.00009 0.00022 D40 -2.01437 -0.00005 0.00000 -0.00048 -0.00048 -2.01485 D41 -1.11911 0.00019 0.00000 -0.00320 -0.00320 -1.12232 D42 1.64187 0.00003 0.00000 0.00367 0.00367 1.64554 Item Value Threshold Converged? Maximum Force 0.001677 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.006969 0.001800 NO RMS Displacement 0.002754 0.001200 NO Predicted change in Energy=-2.819062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596843 -0.005235 -0.793797 2 6 0 -1.954470 -0.400066 0.364874 3 6 0 -0.756256 0.169734 0.753030 4 6 0 0.591760 -0.397495 -0.786842 5 6 0 -0.191262 -1.141974 -1.649267 6 6 0 -1.248814 -0.572462 -2.333657 7 1 0 -3.488841 -0.516723 -1.104352 8 1 0 -2.198820 -1.369284 0.765261 9 1 0 -0.198291 -2.210916 -1.519990 10 1 0 -1.158033 0.442181 -2.675162 11 1 0 -1.881195 -1.193016 -2.940894 12 1 0 -2.549726 1.027666 -1.085784 13 1 0 -0.247210 -0.208568 1.619911 14 1 0 -0.592450 1.213728 0.559108 15 1 0 0.798865 0.628207 -1.030587 16 1 0 1.360519 -0.884853 -0.216562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382409 0.000000 3 C 2.410612 1.382409 0.000000 4 C 3.212648 2.794591 2.123699 0.000000 5 C 2.794786 2.777786 2.794786 1.382443 0.000000 6 C 2.123699 2.794591 3.212648 2.410594 1.382443 7 H 1.074116 2.127564 3.374628 4.094671 3.400280 8 H 2.109435 1.076755 2.109435 3.337774 3.148318 9 H 3.338478 3.148976 3.338478 2.109546 1.076754 10 H 2.410371 3.253538 3.462391 2.707874 2.120532 11 H 2.555974 3.400330 4.094832 3.374655 2.127623 12 H 1.074412 2.120650 2.708102 3.462568 3.253798 13 H 3.374628 2.127564 1.074116 2.555782 3.400280 14 H 2.708102 2.120650 1.074412 2.410388 3.253798 15 H 3.462391 3.253538 2.410371 1.074415 2.120532 16 H 4.094832 3.400330 2.555974 1.074118 2.127623 6 7 8 9 10 6 C 0.000000 7 H 2.555782 0.000000 8 H 3.337774 2.426205 0.000000 9 H 2.109546 3.724348 3.151639 0.000000 10 H 1.074415 2.969782 4.025066 3.048681 0.000000 11 H 1.074118 2.532743 3.723916 2.426367 1.807608 12 H 2.410388 1.807601 3.048750 4.025692 2.192196 13 H 4.094671 4.245556 2.426205 3.724348 4.438550 14 H 3.462568 3.761734 3.048750 4.025692 3.372784 15 H 2.707874 4.438550 4.025066 3.048681 2.562944 16 H 3.374655 4.943682 3.723916 2.426367 3.761495 11 12 13 14 15 11 H 0.000000 12 H 2.969814 0.000000 13 H 4.943682 3.761734 0.000000 14 H 4.438839 2.563438 1.807601 0.000000 15 H 3.761495 3.372784 2.969782 2.192196 0.000000 16 H 4.245664 4.438839 2.532743 2.969814 1.807608 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178564 -1.061910 1.205306 2 6 0 -0.414232 -1.388841 0.000000 3 6 0 0.178564 -1.061910 -1.205306 4 6 0 0.178564 1.061790 -1.205297 5 6 0 -0.414208 1.388944 0.000000 6 6 0 0.178564 1.061790 1.205297 7 1 0 -0.341233 -1.266313 2.122778 8 1 0 -1.474704 -1.575386 0.000000 9 1 0 -1.474545 1.576253 0.000000 10 1 0 1.249729 1.096028 1.281472 11 1 0 -0.341032 1.266430 2.122832 12 1 0 1.249708 -1.096168 1.281719 13 1 0 -0.341233 -1.266313 -2.122778 14 1 0 1.249708 -1.096168 -1.281719 15 1 0 1.249729 1.096028 -1.281472 16 1 0 -0.341032 1.266430 -2.122832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5402563 3.7849772 2.3923151 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1365683679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602734094 A.U. after 8 cycles Convg = 0.7477D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001144053 -0.000332137 0.000893576 2 6 -0.000104632 0.000928657 0.000019458 3 6 -0.000648904 -0.000285068 0.001309699 4 6 0.000981333 -0.000975488 -0.000610949 5 6 0.000313742 0.000754451 -0.000458665 6 6 0.000543906 -0.001017070 -0.000978563 7 1 -0.000208506 0.000211799 0.000171779 8 1 0.000537502 0.000031941 -0.000643193 9 1 -0.000496366 0.000462383 0.000538329 10 1 -0.000140056 0.000100334 0.000418441 11 1 0.000186311 0.000043654 -0.000275274 12 1 0.000391013 -0.000118705 -0.000164883 13 1 -0.000157193 0.000216677 0.000214903 14 1 0.000109826 -0.000145435 -0.000401193 15 1 -0.000397898 0.000075823 0.000201751 16 1 0.000233975 0.000048185 -0.000235218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309699 RMS 0.000529833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000964189 RMS 0.000262038 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Eigenvalues --- 0.00601 0.01119 0.01414 0.02062 0.02598 Eigenvalues --- 0.04128 0.04174 0.05337 0.05520 0.06256 Eigenvalues --- 0.06372 0.06474 0.06687 0.06908 0.07259 Eigenvalues --- 0.07884 0.07975 0.08211 0.08291 0.08691 Eigenvalues --- 0.09885 0.10088 0.14912 0.14939 0.14963 Eigenvalues --- 0.16002 0.19275 0.26039 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36074 0.36367 0.37730 0.39357 0.41497 Eigenvalues --- 0.43156 0.453281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00309 0.00000 0.00000 -0.00309 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01140 0.00977 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00469 -0.00469 -0.00919 0.01140 -0.00977 A10 A11 A12 A13 A14 1 -0.01045 0.01408 0.00123 0.00921 -0.01416 A15 A16 A17 A18 A19 1 0.01051 0.00974 -0.01138 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00470 -0.00470 -0.00974 0.01138 0.00123 A25 A26 A27 A28 A29 1 0.00919 0.01045 -0.01408 -0.00921 0.01416 A30 D1 D2 D3 D4 1 -0.01051 -0.08314 -0.08218 -0.08920 -0.08824 D5 D6 D7 D8 D9 1 -0.09712 -0.08314 -0.08920 -0.09615 -0.08218 D10 D11 D12 D13 D14 1 -0.08824 0.20345 0.21102 0.20783 0.20790 D15 D16 D17 D18 D19 1 0.21547 0.21229 0.21107 0.21863 0.21545 D20 D21 D22 D23 D24 1 -0.09711 -0.09615 -0.08911 -0.08814 -0.08303 D25 D26 D27 D28 D29 1 -0.08207 -0.08911 -0.08303 -0.08814 -0.08207 D30 D31 D32 D33 D34 1 -0.09712 -0.09615 0.20345 0.21102 0.20783 D35 D36 D37 D38 D39 1 0.20790 0.21547 0.21229 0.21107 0.21863 D40 D41 D42 1 0.21545 -0.09711 -0.09615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06504 0.00309 0.00000 0.00601 2 R2 0.00419 0.00000 0.00094 0.01119 3 R3 0.00348 0.00000 0.00001 0.01414 4 R4 -0.06504 -0.00309 0.00000 0.02062 5 R5 0.00000 0.00000 0.00040 0.02598 6 R6 0.58327 -0.00005 0.00000 0.04128 7 R7 -0.00419 0.00000 0.00000 0.04174 8 R8 -0.00348 0.00000 0.00000 0.05337 9 R9 -0.06482 0.00308 0.00000 0.05520 10 R10 -0.00348 0.00000 0.00000 0.06256 11 R11 -0.00419 0.00000 0.00010 0.06372 12 R12 0.06482 -0.00308 0.00001 0.06474 13 R13 0.00000 0.00000 0.00000 0.06687 14 R14 0.00348 0.00000 0.00000 0.06908 15 R15 0.00419 0.00000 0.00011 0.07259 16 R16 -0.58327 0.00005 -0.00010 0.07884 17 A1 -0.04685 -0.01140 -0.00028 0.07975 18 A2 -0.02149 0.00977 0.00000 0.08211 19 A3 -0.01897 -0.00123 0.00000 0.08291 20 A4 0.00000 0.00000 0.00000 0.08691 21 A5 -0.00991 0.00469 0.00000 0.09885 22 A6 0.00991 -0.00469 0.00014 0.10088 23 A7 -0.10864 -0.00919 0.00056 0.14912 24 A8 0.04685 0.01140 0.00000 0.14939 25 A9 0.02149 -0.00977 0.00000 0.14963 26 A10 -0.04673 -0.01045 0.00002 0.16002 27 A11 -0.00907 0.01408 0.00000 0.19275 28 A12 0.01897 0.00123 0.00178 0.26039 29 A13 -0.10905 0.00921 -0.00001 0.36030 30 A14 -0.00015 -0.01416 0.00000 0.36030 31 A15 -0.03750 0.01051 0.00000 0.36030 32 A16 0.01448 0.00974 -0.00010 0.36031 33 A17 0.03960 -0.01138 0.00000 0.36063 34 A18 0.02460 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01003 0.00470 0.00003 0.36074 37 A21 -0.01003 -0.00470 0.00000 0.36367 38 A22 -0.01448 -0.00974 -0.00095 0.37730 39 A23 -0.03960 0.01138 0.00002 0.39357 40 A24 -0.02460 0.00123 0.00000 0.41497 41 A25 0.10864 0.00919 0.00000 0.43156 42 A26 0.04673 0.01045 -0.00067 0.45328 43 A27 0.00907 -0.01408 0.000001000.00000 44 A28 0.10905 -0.00921 0.000001000.00000 45 A29 0.00015 0.01416 0.000001000.00000 46 A30 0.03750 -0.01051 0.000001000.00000 47 D1 0.16692 -0.08314 0.000001000.00000 48 D2 0.16489 -0.08218 0.000001000.00000 49 D3 -0.01365 -0.08920 0.000001000.00000 50 D4 -0.01568 -0.08824 0.000001000.00000 51 D5 0.05505 -0.09712 0.000001000.00000 52 D6 0.16692 -0.08314 0.000001000.00000 53 D7 -0.01365 -0.08920 0.000001000.00000 54 D8 0.05302 -0.09615 0.000001000.00000 55 D9 0.16489 -0.08218 0.000001000.00000 56 D10 -0.01568 -0.08824 0.000001000.00000 57 D11 -0.00002 0.20345 0.000001000.00000 58 D12 -0.00446 0.21102 0.000001000.00000 59 D13 0.01597 0.20783 0.000001000.00000 60 D14 -0.01173 0.20790 0.000001000.00000 61 D15 -0.01616 0.21547 0.000001000.00000 62 D16 0.00427 0.21229 0.000001000.00000 63 D17 -0.00030 0.21107 0.000001000.00000 64 D18 -0.00474 0.21863 0.000001000.00000 65 D19 0.01570 0.21545 0.000001000.00000 66 D20 -0.05514 -0.09711 0.000001000.00000 67 D21 -0.05308 -0.09615 0.000001000.00000 68 D22 0.00554 -0.08911 0.000001000.00000 69 D23 0.00760 -0.08814 0.000001000.00000 70 D24 -0.15931 -0.08303 0.000001000.00000 71 D25 -0.15725 -0.08207 0.000001000.00000 72 D26 0.00554 -0.08911 0.000001000.00000 73 D27 -0.15931 -0.08303 0.000001000.00000 74 D28 0.00760 -0.08814 0.000001000.00000 75 D29 -0.15725 -0.08207 0.000001000.00000 76 D30 0.05505 -0.09712 0.000001000.00000 77 D31 0.05302 -0.09615 0.000001000.00000 78 D32 -0.00002 0.20345 0.000001000.00000 79 D33 -0.00446 0.21102 0.000001000.00000 80 D34 0.01597 0.20783 0.000001000.00000 81 D35 -0.01173 0.20790 0.000001000.00000 82 D36 -0.01616 0.21547 0.000001000.00000 83 D37 0.00427 0.21229 0.000001000.00000 84 D38 -0.00030 0.21107 0.000001000.00000 85 D39 -0.00474 0.21863 0.000001000.00000 86 D40 0.01570 0.21545 0.000001000.00000 87 D41 -0.05514 -0.09711 0.000001000.00000 88 D42 -0.05308 -0.09615 0.000001000.00000 RFO step: Lambda0=6.006791846D-03 Lambda=-1.03693609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439396 RMS(Int)= 0.00004976 Iteration 2 RMS(Cart)= 0.00005078 RMS(Int)= 0.00003175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 -0.00015 0.00000 -0.00099 -0.00099 2.61138 R2 2.02978 0.00002 0.00000 -0.00008 -0.00008 2.02970 R3 2.03034 -0.00005 0.00000 -0.00066 -0.00066 2.02968 R4 2.61237 -0.00015 0.00000 -0.00099 -0.00099 2.61138 R5 2.03477 -0.00039 0.00000 -0.00124 -0.00124 2.03354 R6 4.01321 0.00096 0.00000 0.03139 0.03139 4.04460 R7 2.02978 0.00002 0.00000 -0.00008 -0.00008 2.02970 R8 2.03034 -0.00005 0.00000 -0.00066 -0.00066 2.02968 R9 2.61244 -0.00017 0.00000 -0.00108 -0.00108 2.61136 R10 2.03035 -0.00005 0.00000 -0.00065 -0.00065 2.02970 R11 2.02979 0.00002 0.00000 -0.00010 -0.00010 2.02969 R12 2.61244 -0.00017 0.00000 -0.00108 -0.00108 2.61136 R13 2.03477 -0.00039 0.00000 -0.00125 -0.00125 2.03352 R14 2.03035 -0.00005 0.00000 -0.00065 -0.00065 2.02970 R15 2.02979 0.00002 0.00000 -0.00010 -0.00010 2.02969 R16 4.01321 0.00096 0.00000 0.03139 0.03139 4.04460 A1 2.08543 0.00004 0.00000 0.00431 0.00426 2.08969 A2 2.07371 -0.00003 0.00000 0.00209 0.00200 2.07570 A3 1.99944 0.00003 0.00000 0.00338 0.00333 2.00277 A4 2.11809 0.00081 0.00000 0.00811 0.00807 2.12616 A5 2.05251 -0.00042 0.00000 -0.00114 -0.00119 2.05132 A6 2.05251 -0.00042 0.00000 -0.00114 -0.00119 2.05132 A7 1.80955 -0.00015 0.00000 -0.00786 -0.00782 1.80172 A8 2.08543 0.00004 0.00000 0.00431 0.00426 2.08969 A9 2.07371 -0.00003 0.00000 0.00209 0.00200 2.07570 A10 1.76227 0.00028 0.00000 -0.00239 -0.00239 1.75988 A11 1.60269 -0.00021 0.00000 -0.00856 -0.00856 1.59413 A12 1.99944 0.00003 0.00000 0.00338 0.00333 2.00277 A13 1.80972 -0.00014 0.00000 -0.00767 -0.00764 1.80208 A14 1.60267 -0.00022 0.00000 -0.00890 -0.00891 1.59376 A15 1.76248 0.00026 0.00000 -0.00244 -0.00244 1.76005 A16 2.07346 -0.00002 0.00000 0.00207 0.00197 2.07543 A17 2.08547 0.00004 0.00000 0.00443 0.00437 2.08985 A18 1.99945 0.00002 0.00000 0.00338 0.00333 2.00278 A19 2.11797 0.00081 0.00000 0.00794 0.00790 2.12587 A20 2.05264 -0.00042 0.00000 -0.00095 -0.00101 2.05163 A21 2.05264 -0.00042 0.00000 -0.00095 -0.00101 2.05163 A22 2.07346 -0.00002 0.00000 0.00207 0.00197 2.07543 A23 2.08547 0.00004 0.00000 0.00443 0.00437 2.08985 A24 1.99945 0.00002 0.00000 0.00338 0.00333 2.00278 A25 1.80955 -0.00015 0.00000 -0.00786 -0.00782 1.80172 A26 1.76227 0.00028 0.00000 -0.00239 -0.00239 1.75988 A27 1.60269 -0.00021 0.00000 -0.00856 -0.00856 1.59413 A28 1.80972 -0.00014 0.00000 -0.00767 -0.00764 1.80208 A29 1.60267 -0.00022 0.00000 -0.00890 -0.00891 1.59376 A30 1.76248 0.00026 0.00000 -0.00244 -0.00244 1.76005 D1 3.06447 0.00010 0.00000 0.00535 0.00534 3.06981 D2 0.29707 0.00026 0.00000 -0.01180 -0.01182 0.28525 D3 -0.62041 0.00019 0.00000 0.02596 0.02599 -0.59442 D4 2.89538 0.00035 0.00000 0.00881 0.00882 2.90420 D5 -1.12258 0.00016 0.00000 -0.01176 -0.01178 -1.13436 D6 -3.06447 -0.00010 0.00000 -0.00535 -0.00534 -3.06981 D7 0.62041 -0.00019 0.00000 -0.02596 -0.02599 0.59442 D8 1.64482 0.00000 0.00000 0.00539 0.00538 1.65020 D9 -0.29707 -0.00026 0.00000 0.01180 0.01182 -0.28525 D10 -2.89538 -0.00035 0.00000 -0.00881 -0.00882 -2.90420 D11 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D12 2.09887 -0.00011 0.00000 -0.00195 -0.00192 2.09695 D13 -2.16924 -0.00010 0.00000 -0.00084 -0.00082 -2.17006 D14 2.16906 0.00010 0.00000 0.00053 0.00052 2.16958 D15 -2.01527 -0.00001 0.00000 -0.00136 -0.00134 -2.01660 D16 -0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00043 D17 -2.09908 0.00012 0.00000 0.00173 0.00171 -2.09738 D18 -0.00022 0.00001 0.00000 -0.00016 -0.00015 -0.00038 D19 2.01485 0.00001 0.00000 0.00096 0.00094 2.01579 D20 1.12232 -0.00015 0.00000 0.01169 0.01170 1.13402 D21 -1.64554 0.00001 0.00000 -0.00611 -0.00611 -1.65165 D22 -0.62067 0.00020 0.00000 0.02619 0.02621 -0.59446 D23 2.89467 0.00037 0.00000 0.00839 0.00840 2.90307 D24 3.06461 0.00010 0.00000 0.00540 0.00539 3.07000 D25 0.29676 0.00026 0.00000 -0.01240 -0.01242 0.28434 D26 0.62067 -0.00020 0.00000 -0.02619 -0.02621 0.59446 D27 -3.06461 -0.00010 0.00000 -0.00540 -0.00539 -3.07000 D28 -2.89467 -0.00037 0.00000 -0.00839 -0.00840 -2.90307 D29 -0.29676 -0.00026 0.00000 0.01240 0.01242 -0.28434 D30 1.12258 -0.00016 0.00000 0.01176 0.01178 1.13436 D31 -1.64482 0.00000 0.00000 -0.00539 -0.00538 -1.65020 D32 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D33 -2.09887 0.00011 0.00000 0.00195 0.00192 -2.09695 D34 2.16924 0.00010 0.00000 0.00083 0.00082 2.17006 D35 -2.16906 -0.00010 0.00000 -0.00053 -0.00052 -2.16958 D36 2.01527 0.00001 0.00000 0.00135 0.00134 2.01660 D37 0.00020 0.00000 0.00000 0.00024 0.00024 0.00043 D38 2.09908 -0.00012 0.00000 -0.00174 -0.00171 2.09738 D39 0.00022 -0.00001 0.00000 0.00015 0.00015 0.00038 D40 -2.01485 -0.00001 0.00000 -0.00096 -0.00094 -2.01579 D41 -1.12232 0.00015 0.00000 -0.01169 -0.01170 -1.13402 D42 1.64554 -0.00001 0.00000 0.00611 0.00611 1.65165 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.014123 0.001800 NO RMS Displacement 0.004401 0.001200 NO Predicted change in Energy=-5.231623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603847 -0.003139 -0.789229 2 6 0 -1.953045 -0.400508 0.363228 3 6 0 -0.759802 0.172159 0.760503 4 6 0 0.598661 -0.399691 -0.791430 5 6 0 -0.192681 -1.141489 -1.647634 6 6 0 -1.245220 -0.574973 -2.341025 7 1 0 -3.494502 -0.515711 -1.101693 8 1 0 -2.197980 -1.368615 0.764186 9 1 0 -0.198523 -2.209947 -1.519823 10 1 0 -1.159539 0.442288 -2.674887 11 1 0 -1.879560 -1.195078 -2.946583 12 1 0 -2.550038 1.027334 -1.087290 13 1 0 -0.248988 -0.207188 1.625833 14 1 0 -0.590885 1.213574 0.559180 15 1 0 0.798833 0.628454 -1.029074 16 1 0 1.366051 -0.886545 -0.218976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381884 0.000000 3 C 2.415140 1.381884 0.000000 4 C 3.226966 2.800792 2.140311 0.000000 5 C 2.801146 2.773355 2.801146 1.381872 0.000000 6 C 2.140311 2.800792 3.226966 2.414925 1.381872 7 H 1.074072 2.129637 3.379279 4.106544 3.404655 8 H 2.107689 1.076101 2.107689 3.343643 3.144787 9 H 3.345049 3.146156 3.345049 2.107863 1.076091 10 H 2.416637 3.251169 3.469102 2.710647 2.120946 11 H 2.568946 3.404642 4.106785 3.379187 2.129719 12 H 1.074063 2.121117 2.711201 3.469617 3.251909 13 H 3.379279 2.129637 1.074072 2.568799 3.404655 14 H 2.711201 2.121117 1.074063 2.416979 3.251909 15 H 3.469102 3.251169 2.416637 1.074069 2.120946 16 H 4.106785 3.404642 2.568946 1.074066 2.129719 6 7 8 9 10 6 C 0.000000 7 H 2.568799 0.000000 8 H 3.343643 2.426915 0.000000 9 H 2.107863 3.729443 3.149979 0.000000 10 H 1.074069 2.974014 4.023053 3.048290 0.000000 11 H 1.074066 2.544248 3.728446 2.427239 1.809203 12 H 2.416979 1.809201 3.048357 4.024512 2.190030 13 H 4.106544 4.250641 2.426915 3.729443 4.443773 14 H 3.469617 3.765623 3.048357 4.024512 3.373046 15 H 2.710647 4.443773 4.023053 3.048290 2.564875 16 H 3.379187 4.953956 3.728446 2.427239 3.765090 11 12 13 14 15 11 H 0.000000 12 H 2.974159 0.000000 13 H 4.953956 3.765623 0.000000 14 H 4.444396 2.565898 1.809201 0.000000 15 H 3.765090 3.373046 2.974014 2.190030 0.000000 16 H 4.250768 4.444396 2.544248 2.974159 1.809203 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178530 -1.070238 1.207570 2 6 0 -0.414177 -1.386585 0.000000 3 6 0 0.178530 -1.070238 -1.207570 4 6 0 0.178530 1.070073 -1.207463 5 6 0 -0.414182 1.386770 0.000000 6 6 0 0.178530 1.070073 1.207463 7 1 0 -0.341690 -1.272070 2.125320 8 1 0 -1.473810 -1.574120 0.000000 9 1 0 -1.473529 1.575859 0.000000 10 1 0 1.249695 1.094742 1.282437 11 1 0 -0.341271 1.272178 2.125384 12 1 0 1.249651 -1.095288 1.282949 13 1 0 -0.341690 -1.272070 -2.125320 14 1 0 1.249651 -1.095288 -1.282949 15 1 0 1.249695 1.094742 -1.282437 16 1 0 -0.341271 1.272178 -2.125384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278529 3.7641200 2.3803945 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8139405418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602761992 A.U. after 9 cycles Convg = 0.4805D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000876521 -0.000621430 0.000334009 2 6 -0.001254998 0.001618780 0.001310228 3 6 -0.000403889 -0.000743148 -0.000742046 4 6 -0.000992341 -0.000449197 -0.000052549 5 6 0.001545093 0.000438678 -0.001888145 6 6 0.000265981 -0.000329579 0.001004944 7 1 -0.000066712 0.000223436 0.000440756 8 1 0.000490446 -0.000485034 -0.000528723 9 1 -0.000593644 -0.000041069 0.000711029 10 1 0.000059765 0.000044641 -0.000054747 11 1 0.000470251 -0.000009202 -0.000170189 12 1 -0.000016967 0.000086378 0.000056825 13 1 -0.000445582 0.000187420 0.000122355 14 1 -0.000062440 0.000082055 0.000018610 15 1 0.000038778 0.000042646 -0.000072385 16 1 0.000089736 -0.000045374 -0.000489973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888145 RMS 0.000639325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000991284 RMS 0.000314345 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Eigenvalues --- 0.00601 0.01427 0.01524 0.01830 0.02050 Eigenvalues --- 0.04117 0.04148 0.05308 0.05532 0.06297 Eigenvalues --- 0.06311 0.06447 0.06635 0.06890 0.07292 Eigenvalues --- 0.07882 0.08003 0.08190 0.08283 0.08700 Eigenvalues --- 0.09816 0.10016 0.14945 0.15039 0.15059 Eigenvalues --- 0.15877 0.19250 0.26247 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36063 0.36063 0.36063 Eigenvalues --- 0.36083 0.36367 0.37795 0.39362 0.41511 Eigenvalues --- 0.43186 0.453661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00309 0.00000 0.00000 -0.00309 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01150 0.00997 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00921 0.01150 -0.00997 A10 A11 A12 A13 A14 1 -0.01058 0.01420 0.00122 0.00923 -0.01428 A15 A16 A17 A18 A19 1 0.01064 0.00994 -0.01148 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00445 -0.00445 -0.00994 0.01148 0.00123 A25 A26 A27 A28 A29 1 0.00921 0.01058 -0.01420 -0.00923 0.01428 A30 D1 D2 D3 D4 1 -0.01064 -0.08288 -0.08202 -0.08898 -0.08811 D5 D6 D7 D8 D9 1 -0.09710 -0.08288 -0.08898 -0.09623 -0.08202 D10 D11 D12 D13 D14 1 -0.08811 0.20324 0.21101 0.20781 0.20788 D15 D16 D17 D18 D19 1 0.21565 0.21245 0.21106 0.21883 0.21563 D20 D21 D22 D23 D24 1 -0.09710 -0.09624 -0.08890 -0.08803 -0.08279 D25 D26 D27 D28 D29 1 -0.08192 -0.08890 -0.08279 -0.08803 -0.08192 D30 D31 D32 D33 D34 1 -0.09710 -0.09623 0.20324 0.21101 0.20781 D35 D36 D37 D38 D39 1 0.20788 0.21565 0.21245 0.21106 0.21883 D40 D41 D42 1 0.21563 -0.09710 -0.09624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.00309 0.00000 0.00601 2 R2 0.00419 0.00000 0.00001 0.01427 3 R3 0.00348 0.00000 -0.00031 0.01524 4 R4 -0.06510 -0.00309 0.00029 0.01830 5 R5 0.00000 0.00000 0.00002 0.02050 6 R6 0.58319 -0.00005 0.00000 0.04117 7 R7 -0.00419 0.00000 0.00000 0.04148 8 R8 -0.00348 0.00000 0.00000 0.05308 9 R9 -0.06488 0.00308 0.00000 0.05532 10 R10 -0.00348 0.00000 0.00000 0.06297 11 R11 -0.00419 0.00000 -0.00028 0.06311 12 R12 0.06488 -0.00308 -0.00003 0.06447 13 R13 0.00000 0.00000 0.00000 0.06635 14 R14 0.00348 0.00000 0.00000 0.06890 15 R15 0.00419 0.00000 -0.00026 0.07292 16 R16 -0.58319 0.00005 0.00000 0.07882 17 A1 -0.04575 -0.01150 -0.00004 0.08003 18 A2 -0.02003 0.00997 0.00000 0.08190 19 A3 -0.01803 -0.00122 0.00000 0.08283 20 A4 0.00000 0.00000 -0.00002 0.08700 21 A5 -0.01010 0.00444 0.00000 0.09816 22 A6 0.01010 -0.00444 0.00037 0.10016 23 A7 -0.10864 -0.00921 0.00181 0.14945 24 A8 0.04575 0.01150 0.00000 0.15039 25 A9 0.02003 -0.00997 0.00000 0.15059 26 A10 -0.04647 -0.01058 -0.00003 0.15877 27 A11 -0.00884 0.01420 0.00000 0.19250 28 A12 0.01803 0.00122 -0.00013 0.26247 29 A13 -0.10907 0.00923 0.00001 0.36030 30 A14 0.00002 -0.01428 0.00000 0.36030 31 A15 -0.03728 0.01064 0.00000 0.36030 32 A16 0.01313 0.00994 0.00009 0.36032 33 A17 0.03861 -0.01148 0.00000 0.36063 34 A18 0.02381 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01022 0.00445 -0.00034 0.36083 37 A21 -0.01022 -0.00445 0.00000 0.36367 38 A22 -0.01313 -0.00994 0.00035 0.37795 39 A23 -0.03861 0.01148 -0.00004 0.39362 40 A24 -0.02381 0.00123 0.00000 0.41511 41 A25 0.10864 0.00921 0.00000 0.43186 42 A26 0.04647 0.01058 -0.00216 0.45366 43 A27 0.00884 -0.01420 0.000001000.00000 44 A28 0.10907 -0.00923 0.000001000.00000 45 A29 -0.00002 0.01428 0.000001000.00000 46 A30 0.03728 -0.01064 0.000001000.00000 47 D1 0.16731 -0.08288 0.000001000.00000 48 D2 0.16535 -0.08202 0.000001000.00000 49 D3 -0.01399 -0.08898 0.000001000.00000 50 D4 -0.01595 -0.08811 0.000001000.00000 51 D5 0.05485 -0.09710 0.000001000.00000 52 D6 0.16731 -0.08288 0.000001000.00000 53 D7 -0.01399 -0.08898 0.000001000.00000 54 D8 0.05288 -0.09623 0.000001000.00000 55 D9 0.16535 -0.08202 0.000001000.00000 56 D10 -0.01595 -0.08811 0.000001000.00000 57 D11 -0.00003 0.20324 0.000001000.00000 58 D12 -0.00419 0.21101 0.000001000.00000 59 D13 0.01585 0.20781 0.000001000.00000 60 D14 -0.01163 0.20788 0.000001000.00000 61 D15 -0.01578 0.21565 0.000001000.00000 62 D16 0.00426 0.21245 0.000001000.00000 63 D17 -0.00057 0.21106 0.000001000.00000 64 D18 -0.00472 0.21883 0.000001000.00000 65 D19 0.01532 0.21563 0.000001000.00000 66 D20 -0.05493 -0.09710 0.000001000.00000 67 D21 -0.05295 -0.09624 0.000001000.00000 68 D22 0.00585 -0.08890 0.000001000.00000 69 D23 0.00783 -0.08803 0.000001000.00000 70 D24 -0.15968 -0.08279 0.000001000.00000 71 D25 -0.15770 -0.08192 0.000001000.00000 72 D26 0.00585 -0.08890 0.000001000.00000 73 D27 -0.15968 -0.08279 0.000001000.00000 74 D28 0.00783 -0.08803 0.000001000.00000 75 D29 -0.15770 -0.08192 0.000001000.00000 76 D30 0.05485 -0.09710 0.000001000.00000 77 D31 0.05288 -0.09623 0.000001000.00000 78 D32 -0.00003 0.20324 0.000001000.00000 79 D33 -0.00419 0.21101 0.000001000.00000 80 D34 0.01585 0.20781 0.000001000.00000 81 D35 -0.01163 0.20788 0.000001000.00000 82 D36 -0.01578 0.21565 0.000001000.00000 83 D37 0.00426 0.21245 0.000001000.00000 84 D38 -0.00057 0.21106 0.000001000.00000 85 D39 -0.00472 0.21883 0.000001000.00000 86 D40 0.01532 0.21563 0.000001000.00000 87 D41 -0.05493 -0.09710 0.000001000.00000 88 D42 -0.05295 -0.09624 0.000001000.00000 RFO step: Lambda0=6.005984577D-03 Lambda=-4.74113121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247790 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 -0.00099 0.00000 -0.00090 -0.00090 2.61048 R2 2.02970 -0.00018 0.00000 -0.00032 -0.00032 2.02938 R3 2.02968 0.00007 0.00000 0.00022 0.00022 2.02990 R4 2.61138 -0.00099 0.00000 -0.00090 -0.00090 2.61048 R5 2.03354 0.00013 0.00000 0.00068 0.00068 2.03422 R6 4.04460 0.00069 0.00000 -0.00133 -0.00133 4.04327 R7 2.02970 -0.00018 0.00000 -0.00032 -0.00032 2.02938 R8 2.02968 0.00007 0.00000 0.00022 0.00022 2.02990 R9 2.61136 -0.00097 0.00000 -0.00083 -0.00083 2.61053 R10 2.02970 0.00006 0.00000 0.00022 0.00022 2.02991 R11 2.02969 -0.00018 0.00000 -0.00031 -0.00031 2.02938 R12 2.61136 -0.00097 0.00000 -0.00083 -0.00083 2.61053 R13 2.03352 0.00013 0.00000 0.00069 0.00069 2.03421 R14 2.02970 0.00006 0.00000 0.00022 0.00022 2.02991 R15 2.02969 -0.00018 0.00000 -0.00031 -0.00031 2.02938 R16 4.04460 0.00069 0.00000 -0.00133 -0.00133 4.04327 A1 2.08969 -0.00023 0.00000 -0.00140 -0.00140 2.08829 A2 2.07570 -0.00003 0.00000 -0.00048 -0.00048 2.07522 A3 2.00277 0.00005 0.00000 -0.00040 -0.00040 2.00237 A4 2.12616 -0.00056 0.00000 -0.00455 -0.00456 2.12160 A5 2.05132 0.00020 0.00000 0.00082 0.00080 2.05212 A6 2.05132 0.00020 0.00000 0.00082 0.00080 2.05212 A7 1.80172 0.00029 0.00000 0.00192 0.00193 1.80365 A8 2.08969 -0.00023 0.00000 -0.00140 -0.00140 2.08829 A9 2.07570 -0.00003 0.00000 -0.00048 -0.00048 2.07522 A10 1.75988 0.00021 0.00000 0.00079 0.00079 1.76067 A11 1.59413 -0.00010 0.00000 0.00187 0.00186 1.59599 A12 2.00277 0.00005 0.00000 -0.00040 -0.00040 2.00237 A13 1.80208 0.00028 0.00000 0.00180 0.00180 1.80388 A14 1.59376 -0.00009 0.00000 0.00201 0.00201 1.59578 A15 1.76005 0.00021 0.00000 0.00082 0.00082 1.76087 A16 2.07543 -0.00002 0.00000 -0.00042 -0.00043 2.07500 A17 2.08985 -0.00022 0.00000 -0.00145 -0.00146 2.08839 A18 2.00278 0.00004 0.00000 -0.00041 -0.00042 2.00236 A19 2.12587 -0.00055 0.00000 -0.00444 -0.00445 2.12142 A20 2.05163 0.00019 0.00000 0.00070 0.00069 2.05231 A21 2.05163 0.00019 0.00000 0.00070 0.00069 2.05231 A22 2.07543 -0.00002 0.00000 -0.00042 -0.00043 2.07500 A23 2.08985 -0.00022 0.00000 -0.00145 -0.00146 2.08839 A24 2.00278 0.00004 0.00000 -0.00041 -0.00042 2.00236 A25 1.80172 0.00029 0.00000 0.00192 0.00193 1.80365 A26 1.75988 0.00021 0.00000 0.00079 0.00079 1.76067 A27 1.59413 -0.00010 0.00000 0.00187 0.00186 1.59599 A28 1.80208 0.00028 0.00000 0.00180 0.00180 1.80388 A29 1.59376 -0.00009 0.00000 0.00201 0.00201 1.59578 A30 1.76005 0.00021 0.00000 0.00082 0.00082 1.76087 D1 3.06981 0.00007 0.00000 0.00023 0.00023 3.07004 D2 0.28525 0.00053 0.00000 0.00925 0.00925 0.29450 D3 -0.59442 -0.00034 0.00000 -0.00466 -0.00466 -0.59908 D4 2.90420 0.00012 0.00000 0.00436 0.00436 2.90856 D5 -1.13436 0.00029 0.00000 0.00145 0.00145 -1.13291 D6 -3.06981 -0.00007 0.00000 -0.00023 -0.00023 -3.07004 D7 0.59442 0.00034 0.00000 0.00466 0.00466 0.59908 D8 1.65020 -0.00017 0.00000 -0.00757 -0.00757 1.64263 D9 -0.28525 -0.00053 0.00000 -0.00925 -0.00925 -0.29450 D10 -2.90420 -0.00012 0.00000 -0.00436 -0.00436 -2.90856 D11 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D12 2.09695 0.00000 0.00000 0.00047 0.00047 2.09742 D13 -2.17006 0.00005 0.00000 0.00059 0.00059 -2.16948 D14 2.16958 -0.00004 0.00000 -0.00041 -0.00041 2.16917 D15 -2.01660 -0.00004 0.00000 0.00001 0.00002 -2.01659 D16 -0.00043 0.00000 0.00000 0.00013 0.00014 -0.00030 D17 -2.09738 0.00001 0.00000 -0.00031 -0.00031 -2.09769 D18 -0.00038 0.00001 0.00000 0.00011 0.00012 -0.00026 D19 2.01579 0.00006 0.00000 0.00024 0.00024 2.01603 D20 1.13402 -0.00029 0.00000 -0.00140 -0.00140 1.13262 D21 -1.65165 0.00019 0.00000 0.00804 0.00804 -1.64361 D22 -0.59446 -0.00034 0.00000 -0.00473 -0.00473 -0.59918 D23 2.90307 0.00014 0.00000 0.00471 0.00471 2.90778 D24 3.07000 0.00007 0.00000 0.00020 0.00020 3.07020 D25 0.28434 0.00054 0.00000 0.00964 0.00963 0.29397 D26 0.59446 0.00034 0.00000 0.00473 0.00473 0.59918 D27 -3.07000 -0.00007 0.00000 -0.00020 -0.00020 -3.07020 D28 -2.90307 -0.00014 0.00000 -0.00471 -0.00471 -2.90778 D29 -0.28434 -0.00054 0.00000 -0.00964 -0.00963 -0.29397 D30 1.13436 -0.00029 0.00000 -0.00145 -0.00145 1.13291 D31 -1.65020 0.00017 0.00000 0.00757 0.00757 -1.64263 D32 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D33 -2.09695 0.00000 0.00000 -0.00047 -0.00047 -2.09742 D34 2.17006 -0.00005 0.00000 -0.00059 -0.00059 2.16948 D35 -2.16958 0.00004 0.00000 0.00041 0.00041 -2.16917 D36 2.01660 0.00004 0.00000 -0.00001 -0.00002 2.01659 D37 0.00043 0.00000 0.00000 -0.00014 -0.00014 0.00030 D38 2.09738 -0.00001 0.00000 0.00031 0.00031 2.09769 D39 0.00038 -0.00001 0.00000 -0.00012 -0.00012 0.00026 D40 -2.01579 -0.00006 0.00000 -0.00024 -0.00024 -2.01603 D41 -1.13402 0.00029 0.00000 0.00140 0.00140 -1.13262 D42 1.65165 -0.00019 0.00000 -0.00804 -0.00804 1.64361 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.007180 0.001800 NO RMS Displacement 0.002479 0.001200 NO Predicted change in Energy=-2.371664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602099 -0.002936 -0.788288 2 6 0 -1.954507 -0.401307 0.365058 3 6 0 -0.761037 0.172078 0.758938 4 6 0 0.597045 -0.399475 -0.792464 5 6 0 -0.191521 -1.143241 -1.648815 6 6 0 -1.243962 -0.574484 -2.339644 7 1 0 -3.493380 -0.514088 -1.100706 8 1 0 -2.195829 -1.372353 0.762050 9 1 0 -0.201575 -2.211427 -1.516024 10 1 0 -1.155937 0.442454 -2.674244 11 1 0 -1.877859 -1.193703 -2.946279 12 1 0 -2.548496 1.028349 -1.083986 13 1 0 -0.250321 -0.205798 1.624757 14 1 0 -0.594492 1.214100 0.558157 15 1 0 0.797587 0.628159 -1.032505 16 1 0 1.365319 -0.885402 -0.220718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.411234 1.381406 0.000000 4 C 3.223630 2.801835 2.139605 0.000000 5 C 2.802086 2.777458 2.802086 1.381434 0.000000 6 C 2.139605 2.801835 3.223630 2.411163 1.381434 7 H 1.073901 2.128218 3.375618 4.103624 3.405661 8 H 2.108057 1.076461 2.108057 3.341130 3.143567 9 H 3.342087 3.144483 3.342087 2.108199 1.076455 10 H 2.417972 3.253768 3.466380 2.706084 2.120385 11 H 2.568926 3.405690 4.103814 3.375629 2.128308 12 H 1.074178 2.120488 2.706396 3.466713 3.254253 13 H 3.375618 2.128218 1.073901 2.568754 3.405661 14 H 2.706396 2.120488 1.074178 2.418173 3.254253 15 H 3.466380 3.253768 2.417972 1.074183 2.120385 16 H 4.103814 3.405690 2.568926 1.073901 2.128308 6 7 8 9 10 6 C 0.000000 7 H 2.568754 0.000000 8 H 3.341130 2.426955 0.000000 9 H 2.108199 3.726852 3.141769 0.000000 10 H 1.074183 2.975674 4.022812 3.048830 0.000000 11 H 1.073901 2.545178 3.726221 2.427203 1.808918 12 H 2.418173 1.808922 3.048867 4.023785 2.193494 13 H 4.103624 4.247425 2.426955 3.726852 4.440921 14 H 3.466713 3.760587 3.048867 4.023785 3.370323 15 H 2.706084 4.440921 4.022812 3.048830 2.558526 16 H 3.375629 4.951687 3.726221 2.427203 3.760283 11 12 13 14 15 11 H 0.000000 12 H 2.975804 0.000000 13 H 4.951687 3.760587 0.000000 14 H 4.441354 2.559155 1.808922 0.000000 15 H 3.760283 3.370323 2.975674 2.193494 0.000000 16 H 4.247580 4.441354 2.545178 2.975804 1.808918 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178943 -1.069867 1.205617 2 6 0 -0.415315 -1.388658 0.000000 3 6 0 0.178943 -1.069867 -1.205617 4 6 0 0.178943 1.069738 -1.205581 5 6 0 -0.415309 1.388800 0.000000 6 6 0 0.178943 1.069738 1.205581 7 1 0 -0.339989 -1.272535 2.123712 8 1 0 -1.476342 -1.570291 0.000000 9 1 0 -1.476150 1.571478 0.000000 10 1 0 1.250260 1.096569 1.279263 11 1 0 -0.339695 1.272643 2.123790 12 1 0 1.250230 -1.096925 1.279577 13 1 0 -0.339989 -1.272535 -2.123712 14 1 0 1.250230 -1.096925 -1.279577 15 1 0 1.250260 1.096569 -1.279263 16 1 0 -0.339695 1.272643 -2.123790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374938 3.7601822 2.3825137 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8757013038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602790089 A.U. after 8 cycles Convg = 0.6017D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087252 -0.000587586 -0.000087404 2 6 -0.000437374 0.000972524 0.000410430 3 6 0.000165254 -0.000563582 0.000124802 4 6 -0.000048366 -0.000464381 0.000326967 5 6 0.000637024 0.000536678 -0.000818708 6 6 -0.000260890 -0.000484584 0.000148362 7 1 -0.000176127 0.000164501 0.000151227 8 1 0.000309548 -0.000037542 -0.000364088 9 1 -0.000312623 0.000217257 0.000347419 10 1 -0.000003232 0.000022208 0.000050147 11 1 0.000161340 0.000017530 -0.000227572 12 1 0.000056149 0.000003346 -0.000000221 13 1 -0.000137186 0.000168203 0.000183953 14 1 -0.000009473 -0.000002892 -0.000055370 15 1 -0.000051063 0.000017661 0.000009950 16 1 0.000194273 0.000020661 -0.000199895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972524 RMS 0.000318408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000508022 RMS 0.000141727 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00600 0.00923 0.01425 0.01676 0.02057 Eigenvalues --- 0.04137 0.04142 0.05315 0.05531 0.06290 Eigenvalues --- 0.06446 0.06475 0.06643 0.06895 0.07340 Eigenvalues --- 0.07880 0.07972 0.08194 0.08284 0.08697 Eigenvalues --- 0.09832 0.10110 0.14641 0.14986 0.15007 Eigenvalues --- 0.15907 0.19240 0.26563 0.36030 0.36030 Eigenvalues --- 0.36030 0.36033 0.36063 0.36063 0.36063 Eigenvalues --- 0.36103 0.36367 0.37928 0.39376 0.41502 Eigenvalues --- 0.43178 0.456251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00309 0.00000 0.00000 -0.00309 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00309 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00309 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01145 0.00988 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00457 -0.00457 -0.00924 0.01145 -0.00988 A10 A11 A12 A13 A14 1 -0.01054 0.01417 0.00123 0.00926 -0.01425 A15 A16 A17 A18 A19 1 0.01060 0.00985 -0.01142 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00458 -0.00458 -0.00985 0.01142 0.00123 A25 A26 A27 A28 A29 1 0.00924 0.01054 -0.01417 -0.00926 0.01425 A30 D1 D2 D3 D4 1 -0.01060 -0.08281 -0.08190 -0.08892 -0.08801 D5 D6 D7 D8 D9 1 -0.09698 -0.08281 -0.08892 -0.09607 -0.08190 D10 D11 D12 D13 D14 1 -0.08801 0.20342 0.21110 0.20790 0.20797 D15 D16 D17 D18 D19 1 0.21566 0.21246 0.21116 0.21884 0.21564 D20 D21 D22 D23 D24 1 -0.09698 -0.09607 -0.08883 -0.08792 -0.08271 D25 D26 D27 D28 D29 1 -0.08179 -0.08883 -0.08271 -0.08792 -0.08179 D30 D31 D32 D33 D34 1 -0.09698 -0.09607 0.20342 0.21110 0.20790 D35 D36 D37 D38 D39 1 0.20797 0.21566 0.21246 0.21116 0.21884 D40 D41 D42 1 0.21564 -0.09698 -0.09607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06511 0.00309 0.00000 0.00600 2 R2 0.00419 0.00000 0.00040 0.00923 3 R3 0.00348 0.00000 -0.00001 0.01425 4 R4 -0.06511 -0.00309 0.00017 0.01676 5 R5 0.00000 0.00000 0.00000 0.02057 6 R6 0.58309 -0.00005 0.00000 0.04137 7 R7 -0.00419 0.00000 0.00000 0.04142 8 R8 -0.00348 0.00000 0.00000 0.05315 9 R9 -0.06489 0.00309 0.00000 0.05531 10 R10 -0.00348 0.00000 0.00000 0.06290 11 R11 -0.00419 0.00000 0.00003 0.06446 12 R12 0.06489 -0.00309 0.00004 0.06475 13 R13 0.00000 0.00000 0.00000 0.06643 14 R14 0.00348 0.00000 0.00000 0.06895 15 R15 0.00419 0.00000 0.00000 0.07340 16 R16 -0.58309 0.00005 -0.00003 0.07880 17 A1 -0.04603 -0.01145 -0.00010 0.07972 18 A2 -0.02037 0.00988 0.00000 0.08194 19 A3 -0.01827 -0.00123 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08697 21 A5 -0.01005 0.00457 0.00000 0.09832 22 A6 0.01005 -0.00457 0.00001 0.10110 23 A7 -0.10866 -0.00924 0.00046 0.14641 24 A8 0.04603 0.01145 0.00000 0.14986 25 A9 0.02037 -0.00988 0.00000 0.15007 26 A10 -0.04644 -0.01054 0.00000 0.15907 27 A11 -0.00901 0.01417 0.00000 0.19240 28 A12 0.01827 0.00123 0.00102 0.26563 29 A13 -0.10909 0.00926 0.00000 0.36030 30 A14 -0.00014 -0.01425 0.00000 0.36030 31 A15 -0.03725 0.01060 0.00000 0.36030 32 A16 0.01345 0.00985 0.00001 0.36033 33 A17 0.03886 -0.01142 0.00000 0.36063 34 A18 0.02401 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01017 0.00458 0.00002 0.36103 37 A21 -0.01017 -0.00458 0.00000 0.36367 38 A22 -0.01345 -0.00985 -0.00053 0.37928 39 A23 -0.03886 0.01142 0.00002 0.39376 40 A24 -0.02401 0.00123 0.00000 0.41502 41 A25 0.10866 0.00924 0.00000 0.43178 42 A26 0.04644 0.01054 -0.00016 0.45625 43 A27 0.00901 -0.01417 0.000001000.00000 44 A28 0.10909 -0.00926 0.000001000.00000 45 A29 0.00014 0.01425 0.000001000.00000 46 A30 0.03725 -0.01060 0.000001000.00000 47 D1 0.16727 -0.08281 0.000001000.00000 48 D2 0.16526 -0.08190 0.000001000.00000 49 D3 -0.01384 -0.08892 0.000001000.00000 50 D4 -0.01585 -0.08801 0.000001000.00000 51 D5 0.05511 -0.09698 0.000001000.00000 52 D6 0.16727 -0.08281 0.000001000.00000 53 D7 -0.01384 -0.08892 0.000001000.00000 54 D8 0.05310 -0.09607 0.000001000.00000 55 D9 0.16526 -0.08190 0.000001000.00000 56 D10 -0.01585 -0.08801 0.000001000.00000 57 D11 -0.00003 0.20342 0.000001000.00000 58 D12 -0.00428 0.21110 0.000001000.00000 59 D13 0.01585 0.20790 0.000001000.00000 60 D14 -0.01162 0.20797 0.000001000.00000 61 D15 -0.01587 0.21566 0.000001000.00000 62 D16 0.00426 0.21246 0.000001000.00000 63 D17 -0.00048 0.21116 0.000001000.00000 64 D18 -0.00473 0.21884 0.000001000.00000 65 D19 0.01540 0.21564 0.000001000.00000 66 D20 -0.05520 -0.09698 0.000001000.00000 67 D21 -0.05317 -0.09607 0.000001000.00000 68 D22 0.00571 -0.08883 0.000001000.00000 69 D23 0.00774 -0.08792 0.000001000.00000 70 D24 -0.15965 -0.08271 0.000001000.00000 71 D25 -0.15761 -0.08179 0.000001000.00000 72 D26 0.00571 -0.08883 0.000001000.00000 73 D27 -0.15965 -0.08271 0.000001000.00000 74 D28 0.00774 -0.08792 0.000001000.00000 75 D29 -0.15761 -0.08179 0.000001000.00000 76 D30 0.05511 -0.09698 0.000001000.00000 77 D31 0.05310 -0.09607 0.000001000.00000 78 D32 -0.00003 0.20342 0.000001000.00000 79 D33 -0.00428 0.21110 0.000001000.00000 80 D34 0.01585 0.20790 0.000001000.00000 81 D35 -0.01162 0.20797 0.000001000.00000 82 D36 -0.01587 0.21566 0.000001000.00000 83 D37 0.00426 0.21246 0.000001000.00000 84 D38 -0.00048 0.21116 0.000001000.00000 85 D39 -0.00473 0.21884 0.000001000.00000 86 D40 0.01540 0.21564 0.000001000.00000 87 D41 -0.05520 -0.09698 0.000001000.00000 88 D42 -0.05317 -0.09607 0.000001000.00000 RFO step: Lambda0=5.996253593D-03 Lambda=-2.56080524D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359315 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 -0.00002 0.00000 0.00150 0.00151 2.61198 R2 2.02938 0.00002 0.00000 0.00031 0.00031 2.02969 R3 2.02990 0.00001 0.00000 0.00016 0.00016 2.03006 R4 2.61048 -0.00002 0.00000 0.00150 0.00151 2.61198 R5 2.03422 -0.00017 0.00000 -0.00030 -0.00030 2.03392 R6 4.04327 0.00025 0.00000 -0.00730 -0.00730 4.03597 R7 2.02938 0.00002 0.00000 0.00031 0.00031 2.02969 R8 2.02990 0.00001 0.00000 0.00016 0.00016 2.03006 R9 2.61053 -0.00003 0.00000 0.00144 0.00144 2.61198 R10 2.02991 0.00001 0.00000 0.00015 0.00014 2.03005 R11 2.02938 0.00002 0.00000 0.00031 0.00032 2.02969 R12 2.61053 -0.00003 0.00000 0.00144 0.00144 2.61198 R13 2.03421 -0.00017 0.00000 -0.00029 -0.00029 2.03391 R14 2.02991 0.00001 0.00000 0.00015 0.00014 2.03005 R15 2.02938 0.00002 0.00000 0.00031 0.00032 2.02969 R16 4.04327 0.00025 0.00000 -0.00730 -0.00730 4.03597 A1 2.08829 -0.00002 0.00000 0.00019 0.00018 2.08847 A2 2.07522 -0.00003 0.00000 -0.00129 -0.00129 2.07393 A3 2.00237 -0.00001 0.00000 -0.00120 -0.00120 2.00117 A4 2.12160 0.00050 0.00000 0.00116 0.00114 2.12274 A5 2.05212 -0.00028 0.00000 -0.00264 -0.00267 2.04945 A6 2.05212 -0.00028 0.00000 -0.00264 -0.00267 2.04945 A7 1.80365 -0.00004 0.00000 0.00074 0.00074 1.80440 A8 2.08829 -0.00002 0.00000 0.00019 0.00018 2.08847 A9 2.07522 -0.00003 0.00000 -0.00129 -0.00129 2.07393 A10 1.76067 0.00022 0.00000 0.00196 0.00196 1.76263 A11 1.59599 -0.00006 0.00000 0.00174 0.00174 1.59773 A12 2.00237 -0.00001 0.00000 -0.00120 -0.00120 2.00117 A13 1.80388 -0.00004 0.00000 0.00060 0.00061 1.80449 A14 1.59578 -0.00006 0.00000 0.00193 0.00193 1.59771 A15 1.76087 0.00022 0.00000 0.00185 0.00184 1.76271 A16 2.07500 -0.00003 0.00000 -0.00109 -0.00108 2.07392 A17 2.08839 -0.00002 0.00000 0.00002 0.00001 2.08840 A18 2.00236 -0.00002 0.00000 -0.00119 -0.00119 2.00117 A19 2.12142 0.00051 0.00000 0.00137 0.00134 2.12276 A20 2.05231 -0.00028 0.00000 -0.00288 -0.00291 2.04941 A21 2.05231 -0.00028 0.00000 -0.00288 -0.00291 2.04941 A22 2.07500 -0.00003 0.00000 -0.00109 -0.00108 2.07392 A23 2.08839 -0.00002 0.00000 0.00002 0.00001 2.08840 A24 2.00236 -0.00002 0.00000 -0.00119 -0.00119 2.00117 A25 1.80365 -0.00004 0.00000 0.00074 0.00074 1.80440 A26 1.76067 0.00022 0.00000 0.00196 0.00196 1.76263 A27 1.59599 -0.00006 0.00000 0.00174 0.00174 1.59773 A28 1.80388 -0.00004 0.00000 0.00060 0.00061 1.80449 A29 1.59578 -0.00006 0.00000 0.00193 0.00193 1.59771 A30 1.76087 0.00022 0.00000 0.00185 0.00184 1.76271 D1 3.07004 0.00004 0.00000 0.00090 0.00091 3.07095 D2 0.29450 0.00025 0.00000 0.01414 0.01414 0.30864 D3 -0.59908 -0.00010 0.00000 -0.00423 -0.00422 -0.60330 D4 2.90856 0.00011 0.00000 0.00902 0.00902 2.91758 D5 -1.13291 0.00021 0.00000 0.00214 0.00214 -1.13078 D6 -3.07004 -0.00004 0.00000 -0.00090 -0.00091 -3.07095 D7 0.59908 0.00010 0.00000 0.00423 0.00422 0.60330 D8 1.64263 0.00000 0.00000 -0.01110 -0.01110 1.63153 D9 -0.29450 -0.00025 0.00000 -0.01414 -0.01414 -0.30864 D10 -2.90856 -0.00011 0.00000 -0.00901 -0.00902 -2.91758 D11 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00006 D12 2.09742 -0.00005 0.00000 -0.00041 -0.00040 2.09702 D13 -2.16948 -0.00006 0.00000 -0.00098 -0.00096 -2.17043 D14 2.16917 0.00006 0.00000 0.00138 0.00138 2.17055 D15 -2.01659 0.00001 0.00000 0.00090 0.00092 -2.01567 D16 -0.00030 0.00000 0.00000 0.00034 0.00036 0.00006 D17 -2.09769 0.00006 0.00000 0.00078 0.00078 -2.09691 D18 -0.00026 0.00001 0.00000 0.00030 0.00032 0.00006 D19 2.01603 0.00000 0.00000 -0.00026 -0.00024 2.01579 D20 1.13262 -0.00020 0.00000 -0.00205 -0.00205 1.13057 D21 -1.64361 0.00002 0.00000 0.01211 0.01210 -1.63150 D22 -0.59918 -0.00009 0.00000 -0.00434 -0.00434 -0.60353 D23 2.90778 0.00013 0.00000 0.00982 0.00981 2.91758 D24 3.07020 0.00004 0.00000 0.00068 0.00068 3.07088 D25 0.29397 0.00025 0.00000 0.01484 0.01483 0.30880 D26 0.59918 0.00009 0.00000 0.00435 0.00434 0.60353 D27 -3.07020 -0.00004 0.00000 -0.00068 -0.00068 -3.07088 D28 -2.90778 -0.00013 0.00000 -0.00981 -0.00981 -2.91758 D29 -0.29397 -0.00025 0.00000 -0.01483 -0.01483 -0.30880 D30 1.13291 -0.00021 0.00000 -0.00214 -0.00214 1.13078 D31 -1.64263 0.00000 0.00000 0.01110 0.01110 -1.63153 D32 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D33 -2.09742 0.00005 0.00000 0.00040 0.00040 -2.09702 D34 2.16948 0.00006 0.00000 0.00096 0.00096 2.17043 D35 -2.16917 -0.00006 0.00000 -0.00139 -0.00138 -2.17055 D36 2.01659 -0.00001 0.00000 -0.00092 -0.00092 2.01567 D37 0.00030 0.00000 0.00000 -0.00035 -0.00036 -0.00006 D38 2.09769 -0.00006 0.00000 -0.00079 -0.00078 2.09691 D39 0.00026 -0.00001 0.00000 -0.00032 -0.00032 -0.00006 D40 -2.01603 0.00000 0.00000 0.00025 0.00024 -2.01579 D41 -1.13262 0.00020 0.00000 0.00205 0.00205 -1.13057 D42 1.64361 -0.00002 0.00000 -0.01210 -0.01210 1.63150 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.017040 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-1.285766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601681 -0.003740 -0.790376 2 6 0 -1.953856 -0.400841 0.364231 3 6 0 -0.758971 0.171431 0.758235 4 6 0 0.596714 -0.398895 -0.790393 5 6 0 -0.191900 -1.142000 -1.648504 6 6 0 -1.246001 -0.574066 -2.339009 7 1 0 -3.494189 -0.513961 -1.101369 8 1 0 -2.188659 -1.376242 0.753958 9 1 0 -0.209402 -2.208815 -1.507007 10 1 0 -1.157216 0.442280 -2.675444 11 1 0 -1.878459 -1.193720 -2.946994 12 1 0 -2.549558 1.028061 -1.084840 13 1 0 -0.249551 -0.205521 1.625421 14 1 0 -0.593447 1.214011 0.559074 15 1 0 0.798995 0.628240 -1.031448 16 1 0 1.366121 -0.885286 -0.220254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382203 0.000000 3 C 2.413392 1.382203 0.000000 4 C 3.222713 2.799745 2.135744 0.000000 5 C 2.799833 2.775772 2.799833 1.382198 0.000000 6 C 2.135744 2.799745 3.222713 2.413398 1.382198 7 H 1.074064 2.129180 3.377767 4.104320 3.405716 8 H 2.106968 1.076302 2.106968 3.331446 3.132689 9 H 3.331504 3.132638 3.331504 2.106934 1.076300 10 H 2.416381 3.253478 3.467291 2.708738 2.120467 11 H 2.567120 3.405665 4.104341 3.377744 2.129139 12 H 1.074262 2.120478 2.708678 3.467265 3.253526 13 H 3.377767 2.129180 1.074064 2.567044 3.405716 14 H 2.708678 2.120478 1.074262 2.416405 3.253526 15 H 3.467291 3.253478 2.416381 1.074258 2.120467 16 H 4.104341 3.405665 2.567120 1.074068 2.129139 6 7 8 9 10 6 C 0.000000 7 H 2.567044 0.000000 8 H 3.331446 2.426969 0.000000 9 H 2.106934 3.718455 3.118108 0.000000 10 H 1.074258 2.975492 4.016428 3.048262 0.000000 11 H 1.074068 2.545386 3.718411 2.426877 1.808432 12 H 2.416405 1.808434 3.048294 4.016456 2.193577 13 H 4.104320 4.249494 2.426969 3.718455 4.443078 14 H 3.467265 3.762615 3.048294 4.016456 3.372760 15 H 2.708738 4.443078 4.016428 3.048262 2.562043 16 H 3.377744 4.953470 3.718411 2.426877 3.762661 11 12 13 14 15 11 H 0.000000 12 H 2.975618 0.000000 13 H 4.953470 3.762615 0.000000 14 H 4.443078 2.561913 1.808434 0.000000 15 H 3.762661 3.372760 2.975492 2.193577 0.000000 16 H 4.249417 4.443078 2.545386 2.975618 1.808432 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178690 -1.067893 1.206696 2 6 0 -0.414605 -1.387846 0.000000 3 6 0 0.178690 -1.067893 -1.206696 4 6 0 0.178690 1.067851 -1.206699 5 6 0 -0.414523 1.387926 0.000000 6 6 0 0.178690 1.067851 1.206699 7 1 0 -0.339828 -1.272671 2.124747 8 1 0 -1.477210 -1.559011 0.000000 9 1 0 -1.477125 1.559097 0.000000 10 1 0 1.249985 1.096754 1.281022 11 1 0 -0.339876 1.272715 2.124708 12 1 0 1.249991 -1.096823 1.280957 13 1 0 -0.339828 -1.272671 -2.124747 14 1 0 1.249991 -1.096823 -1.280957 15 1 0 1.249985 1.096754 -1.281022 16 1 0 -0.339876 1.272715 -2.124708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316412 3.7698230 2.3843948 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9109902327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602794361 A.U. after 9 cycles Convg = 0.3157D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128345 -0.000169689 0.000607240 2 6 0.000204397 0.000500357 -0.000299813 3 6 -0.000597517 -0.000238691 -0.000002774 4 6 -0.000179140 -0.000402389 -0.000467525 5 6 -0.000087055 0.000604650 0.000035192 6 6 0.000532451 -0.000334744 0.000130496 7 1 0.000055678 0.000014058 0.000140937 8 1 -0.000143524 0.000047468 0.000165411 9 1 0.000144959 -0.000076033 -0.000163888 10 1 0.000023566 0.000028897 -0.000004748 11 1 0.000140135 -0.000018611 0.000040897 12 1 0.000009357 0.000032074 0.000014198 13 1 -0.000148901 -0.000005390 -0.000030991 14 1 -0.000019021 0.000029376 -0.000009651 15 1 -0.000002462 0.000026423 -0.000026622 16 1 -0.000061270 -0.000037757 -0.000128363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607240 RMS 0.000233122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000668074 RMS 0.000168438 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00600 0.01424 0.01635 0.02047 0.02073 Eigenvalues --- 0.04137 0.04141 0.05319 0.05533 0.06283 Eigenvalues --- 0.06463 0.06524 0.06651 0.06900 0.07326 Eigenvalues --- 0.07503 0.07888 0.08191 0.08282 0.08696 Eigenvalues --- 0.09841 0.10136 0.11919 0.14922 0.14947 Eigenvalues --- 0.15918 0.19262 0.22197 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36063 0.36063 0.36063 Eigenvalues --- 0.36103 0.36367 0.37200 0.39365 0.41508 Eigenvalues --- 0.43177 0.453041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00309 0.00000 0.00000 -0.00309 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01146 0.00989 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00472 -0.00472 -0.00921 0.01146 -0.00989 A10 A11 A12 A13 A14 1 -0.01051 0.01415 0.00123 0.00923 -0.01423 A15 A16 A17 A18 A19 1 0.01058 0.00986 -0.01143 -0.00124 0.00000 A20 A21 A22 A23 A24 1 0.00474 -0.00474 -0.00986 0.01143 0.00124 A25 A26 A27 A28 A29 1 0.00921 0.01051 -0.01415 -0.00923 0.01423 A30 D1 D2 D3 D4 1 -0.01058 -0.08299 -0.08201 -0.08906 -0.08808 D5 D6 D7 D8 D9 1 -0.09710 -0.08299 -0.08906 -0.09613 -0.08201 D10 D11 D12 D13 D14 1 -0.08808 0.20336 0.21106 0.20784 0.20790 D15 D16 D17 D18 D19 1 0.21559 0.21237 0.21110 0.21880 0.21558 D20 D21 D22 D23 D24 1 -0.09709 -0.09611 -0.08897 -0.08798 -0.08288 D25 D26 D27 D28 D29 1 -0.08190 -0.08897 -0.08288 -0.08798 -0.08190 D30 D31 D32 D33 D34 1 -0.09710 -0.09613 0.20336 0.21106 0.20784 D35 D36 D37 D38 D39 1 0.20790 0.21559 0.21237 0.21110 0.21880 D40 D41 D42 1 0.21558 -0.09709 -0.09611 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06509 0.00309 0.00000 0.00600 2 R2 0.00419 0.00000 -0.00001 0.01424 3 R3 0.00348 0.00000 -0.00031 0.01635 4 R4 -0.06509 -0.00309 0.00010 0.02047 5 R5 0.00000 0.00000 0.00007 0.02073 6 R6 0.58321 -0.00005 0.00000 0.04137 7 R7 -0.00419 0.00000 -0.00001 0.04141 8 R8 -0.00348 0.00000 0.00000 0.05319 9 R9 -0.06487 0.00308 0.00000 0.05533 10 R10 -0.00348 0.00000 0.00000 0.06283 11 R11 -0.00419 0.00000 0.00000 0.06463 12 R12 0.06487 -0.00308 -0.00001 0.06524 13 R13 0.00000 0.00000 0.00000 0.06651 14 R14 0.00348 0.00000 0.00000 0.06900 15 R15 0.00419 0.00000 -0.00003 0.07326 16 R16 -0.58321 0.00005 -0.00015 0.07503 17 A1 -0.04637 -0.01146 -0.00002 0.07888 18 A2 -0.02064 0.00989 0.00000 0.08191 19 A3 -0.01850 -0.00123 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.00989 0.00472 0.00000 0.09841 22 A6 0.00989 -0.00472 0.00011 0.10136 23 A7 -0.10863 -0.00921 0.00062 0.11919 24 A8 0.04637 0.01146 0.00000 0.14922 25 A9 0.02064 -0.00989 0.00000 0.14947 26 A10 -0.04652 -0.01051 -0.00001 0.15918 27 A11 -0.00903 0.01415 0.00000 0.19262 28 A12 0.01850 0.00123 -0.00015 0.22197 29 A13 -0.10905 0.00923 0.00000 0.36030 30 A14 -0.00013 -0.01423 0.00000 0.36030 31 A15 -0.03733 0.01058 0.00000 0.36030 32 A16 0.01370 0.00986 0.00002 0.36032 33 A17 0.03915 -0.01143 0.00000 0.36063 34 A18 0.02419 -0.00124 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01000 0.00474 -0.00016 0.36103 37 A21 -0.01000 -0.00474 0.00000 0.36367 38 A22 -0.01370 -0.00986 0.00007 0.37200 39 A23 -0.03915 0.01143 -0.00002 0.39365 40 A24 -0.02419 0.00124 0.00000 0.41508 41 A25 0.10863 0.00921 0.00000 0.43177 42 A26 0.04652 0.01051 -0.00138 0.45304 43 A27 0.00903 -0.01415 0.000001000.00000 44 A28 0.10905 -0.00923 0.000001000.00000 45 A29 0.00013 0.01423 0.000001000.00000 46 A30 0.03733 -0.01058 0.000001000.00000 47 D1 0.16717 -0.08299 0.000001000.00000 48 D2 0.16513 -0.08201 0.000001000.00000 49 D3 -0.01378 -0.08906 0.000001000.00000 50 D4 -0.01582 -0.08808 0.000001000.00000 51 D5 0.05496 -0.09710 0.000001000.00000 52 D6 0.16717 -0.08299 0.000001000.00000 53 D7 -0.01378 -0.08906 0.000001000.00000 54 D8 0.05291 -0.09613 0.000001000.00000 55 D9 0.16513 -0.08201 0.000001000.00000 56 D10 -0.01582 -0.08808 0.000001000.00000 57 D11 -0.00002 0.20336 0.000001000.00000 58 D12 -0.00426 0.21106 0.000001000.00000 59 D13 0.01596 0.20784 0.000001000.00000 60 D14 -0.01172 0.20790 0.000001000.00000 61 D15 -0.01596 0.21559 0.000001000.00000 62 D16 0.00426 0.21237 0.000001000.00000 63 D17 -0.00050 0.21110 0.000001000.00000 64 D18 -0.00474 0.21880 0.000001000.00000 65 D19 0.01548 0.21558 0.000001000.00000 66 D20 -0.05505 -0.09709 0.000001000.00000 67 D21 -0.05298 -0.09611 0.000001000.00000 68 D22 0.00566 -0.08897 0.000001000.00000 69 D23 0.00773 -0.08798 0.000001000.00000 70 D24 -0.15955 -0.08288 0.000001000.00000 71 D25 -0.15748 -0.08190 0.000001000.00000 72 D26 0.00566 -0.08897 0.000001000.00000 73 D27 -0.15955 -0.08288 0.000001000.00000 74 D28 0.00773 -0.08798 0.000001000.00000 75 D29 -0.15748 -0.08190 0.000001000.00000 76 D30 0.05496 -0.09710 0.000001000.00000 77 D31 0.05291 -0.09613 0.000001000.00000 78 D32 -0.00002 0.20336 0.000001000.00000 79 D33 -0.00426 0.21106 0.000001000.00000 80 D34 0.01596 0.20784 0.000001000.00000 81 D35 -0.01172 0.20790 0.000001000.00000 82 D36 -0.01596 0.21559 0.000001000.00000 83 D37 0.00426 0.21237 0.000001000.00000 84 D38 -0.00050 0.21110 0.000001000.00000 85 D39 -0.00474 0.21880 0.000001000.00000 86 D40 0.01548 0.21558 0.000001000.00000 87 D41 -0.05505 -0.09709 0.000001000.00000 88 D42 -0.05298 -0.09611 0.000001000.00000 RFO step: Lambda0=6.004086617D-03 Lambda=-1.48371990D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234284 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 -0.00067 0.00000 -0.00167 -0.00167 2.61032 R2 2.02969 -0.00009 0.00000 -0.00029 -0.00029 2.02940 R3 2.03006 0.00003 0.00000 -0.00004 -0.00004 2.03002 R4 2.61198 -0.00067 0.00000 -0.00167 -0.00167 2.61032 R5 2.03392 0.00005 0.00000 0.00017 0.00017 2.03408 R6 4.03597 0.00040 0.00000 0.00867 0.00867 4.04464 R7 2.02969 -0.00009 0.00000 -0.00029 -0.00029 2.02940 R8 2.03006 0.00003 0.00000 -0.00004 -0.00004 2.03002 R9 2.61198 -0.00066 0.00000 -0.00164 -0.00164 2.61033 R10 2.03005 0.00003 0.00000 -0.00003 -0.00003 2.03002 R11 2.02969 -0.00009 0.00000 -0.00030 -0.00030 2.02940 R12 2.61198 -0.00066 0.00000 -0.00164 -0.00164 2.61033 R13 2.03391 0.00005 0.00000 0.00017 0.00017 2.03408 R14 2.03005 0.00003 0.00000 -0.00003 -0.00003 2.03002 R15 2.02969 -0.00009 0.00000 -0.00030 -0.00030 2.02940 R16 4.03597 0.00040 0.00000 0.00867 0.00867 4.04464 A1 2.08847 -0.00009 0.00000 -0.00019 -0.00019 2.08827 A2 2.07393 0.00000 0.00000 0.00064 0.00063 2.07456 A3 2.00117 0.00004 0.00000 0.00076 0.00076 2.00193 A4 2.12274 -0.00010 0.00000 0.00077 0.00077 2.12350 A5 2.04945 0.00005 0.00000 0.00050 0.00049 2.04995 A6 2.04945 0.00005 0.00000 0.00050 0.00049 2.04995 A7 1.80440 0.00009 0.00000 -0.00044 -0.00044 1.80396 A8 2.08847 -0.00009 0.00000 -0.00019 -0.00019 2.08827 A9 2.07393 0.00000 0.00000 0.00064 0.00063 2.07456 A10 1.76263 0.00011 0.00000 0.00042 0.00042 1.76305 A11 1.59773 -0.00011 0.00000 -0.00233 -0.00233 1.59540 A12 2.00117 0.00004 0.00000 0.00076 0.00076 2.00193 A13 1.80449 0.00008 0.00000 -0.00043 -0.00043 1.80406 A14 1.59771 -0.00010 0.00000 -0.00241 -0.00241 1.59530 A15 1.76271 0.00011 0.00000 0.00039 0.00039 1.76310 A16 2.07392 0.00000 0.00000 0.00064 0.00064 2.07456 A17 2.08840 -0.00009 0.00000 -0.00015 -0.00015 2.08825 A18 2.00117 0.00004 0.00000 0.00076 0.00076 2.00193 A19 2.12276 -0.00010 0.00000 0.00072 0.00072 2.12348 A20 2.04941 0.00005 0.00000 0.00055 0.00055 2.04995 A21 2.04941 0.00005 0.00000 0.00055 0.00055 2.04995 A22 2.07392 0.00000 0.00000 0.00064 0.00064 2.07456 A23 2.08840 -0.00009 0.00000 -0.00015 -0.00015 2.08825 A24 2.00117 0.00004 0.00000 0.00076 0.00076 2.00193 A25 1.80440 0.00009 0.00000 -0.00044 -0.00044 1.80396 A26 1.76263 0.00011 0.00000 0.00042 0.00042 1.76305 A27 1.59773 -0.00011 0.00000 -0.00233 -0.00233 1.59540 A28 1.80449 0.00008 0.00000 -0.00043 -0.00043 1.80406 A29 1.59771 -0.00010 0.00000 -0.00241 -0.00241 1.59530 A30 1.76271 0.00011 0.00000 0.00039 0.00039 1.76310 D1 3.07095 0.00003 0.00000 0.00061 0.00061 3.07156 D2 0.30864 0.00002 0.00000 -0.00473 -0.00473 0.30391 D3 -0.60330 -0.00006 0.00000 0.00330 0.00330 -0.60000 D4 2.91758 -0.00007 0.00000 -0.00203 -0.00203 2.91554 D5 -1.13078 0.00013 0.00000 -0.00048 -0.00048 -1.13126 D6 -3.07095 -0.00003 0.00000 -0.00061 -0.00061 -3.07156 D7 0.60330 0.00006 0.00000 -0.00330 -0.00330 0.60000 D8 1.63153 0.00014 0.00000 0.00485 0.00485 1.63638 D9 -0.30864 -0.00002 0.00000 0.00473 0.00473 -0.30391 D10 -2.91758 0.00007 0.00000 0.00203 0.00203 -2.91554 D11 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D12 2.09702 -0.00001 0.00000 -0.00013 -0.00013 2.09690 D13 -2.17043 0.00002 0.00000 0.00015 0.00015 -2.17029 D14 2.17055 -0.00002 0.00000 -0.00024 -0.00024 2.17031 D15 -2.01567 -0.00003 0.00000 -0.00034 -0.00034 -2.01601 D16 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D17 -2.09691 0.00001 0.00000 0.00006 0.00006 -2.09685 D18 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D19 2.01579 0.00003 0.00000 0.00023 0.00024 2.01602 D20 1.13057 -0.00013 0.00000 0.00050 0.00050 1.13107 D21 -1.63150 -0.00014 0.00000 -0.00501 -0.00501 -1.63651 D22 -0.60353 -0.00005 0.00000 0.00341 0.00341 -0.60012 D23 2.91758 -0.00007 0.00000 -0.00210 -0.00210 2.91548 D24 3.07088 0.00002 0.00000 0.00061 0.00061 3.07149 D25 0.30880 0.00001 0.00000 -0.00490 -0.00490 0.30390 D26 0.60353 0.00005 0.00000 -0.00341 -0.00341 0.60012 D27 -3.07088 -0.00002 0.00000 -0.00061 -0.00061 -3.07149 D28 -2.91758 0.00007 0.00000 0.00210 0.00210 -2.91548 D29 -0.30880 -0.00001 0.00000 0.00490 0.00490 -0.30390 D30 1.13078 -0.00013 0.00000 0.00048 0.00048 1.13126 D31 -1.63153 -0.00014 0.00000 -0.00485 -0.00485 -1.63638 D32 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00003 D33 -2.09702 0.00001 0.00000 0.00013 0.00013 -2.09690 D34 2.17043 -0.00002 0.00000 -0.00015 -0.00015 2.17029 D35 -2.17055 0.00002 0.00000 0.00024 0.00024 -2.17031 D36 2.01567 0.00003 0.00000 0.00034 0.00034 2.01601 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 2.09691 -0.00001 0.00000 -0.00006 -0.00006 2.09685 D39 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D40 -2.01579 -0.00003 0.00000 -0.00024 -0.00024 -2.01602 D41 -1.13057 0.00013 0.00000 -0.00050 -0.00050 -1.13107 D42 1.63150 0.00014 0.00000 0.00501 0.00501 1.63651 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.008789 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-7.418100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602762 -0.003238 -0.788350 2 6 0 -1.954763 -0.400014 0.365216 3 6 0 -0.760833 0.171859 0.759605 4 6 0 0.597757 -0.399725 -0.792347 5 6 0 -0.190896 -1.142054 -1.649693 6 6 0 -1.244168 -0.574821 -2.340298 7 1 0 -3.495240 -0.513585 -1.098691 8 1 0 -2.192297 -1.373627 0.757990 9 1 0 -0.205432 -2.209459 -1.511658 10 1 0 -1.157094 0.442245 -2.674951 11 1 0 -1.876112 -1.194768 -2.948243 12 1 0 -2.549153 1.027913 -1.084744 13 1 0 -0.252043 -0.205282 1.626888 14 1 0 -0.593591 1.213812 0.558707 15 1 0 0.798495 0.628146 -1.031477 16 1 0 1.367071 -0.886467 -0.222676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381322 0.000000 3 C 2.412369 1.381322 0.000000 4 C 3.224987 2.802733 2.140334 0.000000 5 C 2.802840 2.778797 2.802840 1.381329 0.000000 6 C 2.140334 2.802733 3.224987 2.412364 1.381329 7 H 1.073910 2.128143 3.376400 4.106025 3.408411 8 H 2.106565 1.076391 2.106565 3.337129 3.139454 9 H 3.337331 3.139571 3.337331 2.106575 1.076391 10 H 2.418197 3.253966 3.467896 2.707880 2.120069 11 H 2.571556 3.408348 4.106051 3.376390 2.128136 12 H 1.074242 2.120061 2.707867 3.467952 3.254121 13 H 3.376400 2.128143 1.073910 2.571510 3.408411 14 H 2.707867 2.120061 1.074242 2.418297 3.254121 15 H 3.467896 3.253966 2.418197 1.074243 2.120069 16 H 4.106051 3.408348 2.571556 1.073911 2.128136 6 7 8 9 10 6 C 0.000000 7 H 2.571510 0.000000 8 H 3.337129 2.425819 0.000000 9 H 2.106575 3.724160 3.130103 0.000000 10 H 1.074243 2.977438 4.019219 3.048023 0.000000 11 H 1.073911 2.550770 3.723993 2.425808 1.808726 12 H 2.418297 1.808727 3.048018 4.019435 2.193078 13 H 4.106025 4.247607 2.425819 3.724160 4.443448 14 H 3.467952 3.761707 3.048018 4.019435 3.371853 15 H 2.707880 4.443448 4.019219 3.048023 2.561228 16 H 3.376390 4.954645 3.723993 2.425808 3.761719 11 12 13 14 15 11 H 0.000000 12 H 2.977570 0.000000 13 H 4.954645 3.761707 0.000000 14 H 4.443514 2.561194 1.808727 0.000000 15 H 3.761719 3.371853 2.977438 2.193078 0.000000 16 H 4.247587 4.443514 2.550770 2.977570 1.808726 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178507 -1.070188 1.206185 2 6 0 -0.414200 -1.389354 0.000000 3 6 0 0.178507 -1.070188 -1.206185 4 6 0 0.178507 1.070146 -1.206182 5 6 0 -0.414151 1.389443 0.000000 6 6 0 0.178507 1.070146 1.206182 7 1 0 -0.340295 -1.275378 2.123803 8 1 0 -1.476175 -1.564922 0.000000 9 1 0 -1.476099 1.565181 0.000000 10 1 0 1.249845 1.096461 1.280614 11 1 0 -0.340287 1.275392 2.123794 12 1 0 1.249843 -1.096617 1.280597 13 1 0 -0.340295 -1.275378 -2.123803 14 1 0 1.249843 -1.096617 -1.280597 15 1 0 1.249845 1.096461 -1.280614 16 1 0 -0.340287 1.275392 -2.123794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355723 3.7591033 2.3807989 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8473005831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602801975 A.U. after 8 cycles Convg = 0.7990D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025510 -0.000062872 -0.000113894 2 6 -0.000023882 0.000016014 0.000026606 3 6 0.000122805 -0.000048773 0.000010750 4 6 0.000024178 -0.000000541 0.000124037 5 6 0.000014073 0.000001754 -0.000016944 6 6 -0.000125495 -0.000014769 -0.000001747 7 1 -0.000035976 0.000026427 0.000024106 8 1 -0.000026289 0.000038899 0.000026881 9 1 0.000032577 0.000014465 -0.000040400 10 1 0.000007757 -0.000007195 -0.000017743 11 1 0.000022267 0.000002787 -0.000044421 12 1 -0.000015985 0.000003448 0.000008808 13 1 -0.000020579 0.000027890 0.000037046 14 1 -0.000006360 0.000004363 0.000016897 15 1 0.000016896 -0.000006326 -0.000010063 16 1 0.000039523 0.000004427 -0.000029920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125495 RMS 0.000042473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101769 RMS 0.000032134 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00599 0.01400 0.01430 0.01940 0.02066 Eigenvalues --- 0.04131 0.04139 0.05313 0.05535 0.06293 Eigenvalues --- 0.06363 0.06464 0.06645 0.06897 0.07328 Eigenvalues --- 0.07451 0.07883 0.08190 0.08284 0.08704 Eigenvalues --- 0.09838 0.10060 0.10372 0.14950 0.14973 Eigenvalues --- 0.15908 0.19258 0.22019 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36105 0.36367 0.37143 0.39377 0.41512 Eigenvalues --- 0.43178 0.454191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01142 0.00988 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00465 -0.00465 -0.00919 0.01142 -0.00988 A10 A11 A12 A13 A14 1 -0.01052 0.01417 0.00123 0.00921 -0.01424 A15 A16 A17 A18 A19 1 0.01059 0.00985 -0.01140 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00467 -0.00467 -0.00985 0.01140 0.00123 A25 A26 A27 A28 A29 1 0.00919 0.01052 -0.01417 -0.00921 0.01424 A30 D1 D2 D3 D4 1 -0.01059 -0.08286 -0.08191 -0.08890 -0.08795 D5 D6 D7 D8 D9 1 -0.09699 -0.08286 -0.08890 -0.09604 -0.08191 D10 D11 D12 D13 D14 1 -0.08795 0.20346 0.21114 0.20791 0.20797 D15 D16 D17 D18 D19 1 0.21564 0.21241 0.21119 0.21886 0.21563 D20 D21 D22 D23 D24 1 -0.09698 -0.09603 -0.08880 -0.08785 -0.08275 D25 D26 D27 D28 D29 1 -0.08180 -0.08880 -0.08275 -0.08785 -0.08180 D30 D31 D32 D33 D34 1 -0.09699 -0.09604 0.20346 0.21114 0.20791 D35 D36 D37 D38 D39 1 0.20797 0.21564 0.21241 0.21119 0.21886 D40 D41 D42 1 0.21563 -0.09698 -0.09603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.00308 0.00000 0.00599 2 R2 0.00419 0.00000 -0.00003 0.01400 3 R3 0.00348 0.00000 0.00001 0.01430 4 R4 -0.06510 -0.00308 -0.00006 0.01940 5 R5 0.00000 0.00000 -0.00001 0.02066 6 R6 0.58318 -0.00005 0.00000 0.04131 7 R7 -0.00419 0.00000 0.00000 0.04139 8 R8 -0.00348 0.00000 0.00000 0.05313 9 R9 -0.06488 0.00307 0.00000 0.05535 10 R10 -0.00348 0.00000 0.00000 0.06293 11 R11 -0.00419 0.00000 -0.00009 0.06363 12 R12 0.06488 -0.00307 0.00001 0.06464 13 R13 0.00000 0.00000 0.00000 0.06645 14 R14 0.00348 0.00000 0.00000 0.06897 15 R15 0.00419 0.00000 0.00000 0.07328 16 R16 -0.58318 0.00005 0.00006 0.07451 17 A1 -0.04631 -0.01142 -0.00001 0.07883 18 A2 -0.02041 0.00988 0.00000 0.08190 19 A3 -0.01836 -0.00123 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00993 0.00465 0.00000 0.09838 22 A6 0.00993 -0.00465 0.00009 0.10060 23 A7 -0.10869 -0.00919 0.00011 0.10372 24 A8 0.04631 0.01142 0.00000 0.14950 25 A9 0.02041 -0.00988 0.00000 0.14973 26 A10 -0.04651 -0.01052 -0.00001 0.15908 27 A11 -0.00897 0.01417 0.00000 0.19258 28 A12 0.01836 0.00123 0.00009 0.22019 29 A13 -0.10911 0.00921 0.00000 0.36030 30 A14 -0.00008 -0.01424 0.00000 0.36030 31 A15 -0.03732 0.01059 0.00000 0.36030 32 A16 0.01348 0.00985 0.00000 0.36031 33 A17 0.03910 -0.01140 0.00000 0.36063 34 A18 0.02407 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01005 0.00467 0.00001 0.36105 37 A21 -0.01005 -0.00467 0.00000 0.36367 38 A22 -0.01348 -0.00985 -0.00004 0.37143 39 A23 -0.03910 0.01140 0.00000 0.39377 40 A24 -0.02407 0.00123 0.00000 0.41512 41 A25 0.10869 0.00919 0.00000 0.43178 42 A26 0.04651 0.01052 0.00021 0.45419 43 A27 0.00897 -0.01417 0.000001000.00000 44 A28 0.10911 -0.00921 0.000001000.00000 45 A29 0.00008 0.01424 0.000001000.00000 46 A30 0.03732 -0.01059 0.000001000.00000 47 D1 0.16718 -0.08286 0.000001000.00000 48 D2 0.16516 -0.08191 0.000001000.00000 49 D3 -0.01385 -0.08890 0.000001000.00000 50 D4 -0.01587 -0.08795 0.000001000.00000 51 D5 0.05495 -0.09699 0.000001000.00000 52 D6 0.16718 -0.08286 0.000001000.00000 53 D7 -0.01385 -0.08890 0.000001000.00000 54 D8 0.05293 -0.09604 0.000001000.00000 55 D9 0.16516 -0.08191 0.000001000.00000 56 D10 -0.01587 -0.08795 0.000001000.00000 57 D11 -0.00002 0.20346 0.000001000.00000 58 D12 -0.00416 0.21114 0.000001000.00000 59 D13 0.01604 0.20791 0.000001000.00000 60 D14 -0.01180 0.20797 0.000001000.00000 61 D15 -0.01594 0.21564 0.000001000.00000 62 D16 0.00426 0.21241 0.000001000.00000 63 D17 -0.00060 0.21119 0.000001000.00000 64 D18 -0.00473 0.21886 0.000001000.00000 65 D19 0.01546 0.21563 0.000001000.00000 66 D20 -0.05505 -0.09698 0.000001000.00000 67 D21 -0.05300 -0.09603 0.000001000.00000 68 D22 0.00572 -0.08880 0.000001000.00000 69 D23 0.00777 -0.08785 0.000001000.00000 70 D24 -0.15957 -0.08275 0.000001000.00000 71 D25 -0.15752 -0.08180 0.000001000.00000 72 D26 0.00572 -0.08880 0.000001000.00000 73 D27 -0.15957 -0.08275 0.000001000.00000 74 D28 0.00777 -0.08785 0.000001000.00000 75 D29 -0.15752 -0.08180 0.000001000.00000 76 D30 0.05495 -0.09699 0.000001000.00000 77 D31 0.05293 -0.09604 0.000001000.00000 78 D32 -0.00002 0.20346 0.000001000.00000 79 D33 -0.00416 0.21114 0.000001000.00000 80 D34 0.01604 0.20791 0.000001000.00000 81 D35 -0.01180 0.20797 0.000001000.00000 82 D36 -0.01594 0.21564 0.000001000.00000 83 D37 0.00426 0.21241 0.000001000.00000 84 D38 -0.00060 0.21119 0.000001000.00000 85 D39 -0.00473 0.21886 0.000001000.00000 86 D40 0.01546 0.21563 0.000001000.00000 87 D41 -0.05505 -0.09698 0.000001000.00000 88 D42 -0.05300 -0.09603 0.000001000.00000 RFO step: Lambda0=5.994279897D-03 Lambda=-7.63773750D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063814 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 0.00010 0.00000 0.00027 0.00027 2.61059 R2 2.02940 0.00001 0.00000 0.00003 0.00003 2.02943 R3 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R4 2.61032 0.00010 0.00000 0.00027 0.00027 2.61059 R5 2.03408 -0.00002 0.00000 -0.00001 -0.00001 2.03408 R6 4.04464 0.00002 0.00000 0.00015 0.00015 4.04479 R7 2.02940 0.00001 0.00000 0.00003 0.00003 2.02943 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.61033 0.00010 0.00000 0.00026 0.00026 2.61059 R10 2.03002 0.00000 0.00000 0.00000 -0.00001 2.03002 R11 2.02940 0.00001 0.00000 0.00003 0.00004 2.02943 R12 2.61033 0.00010 0.00000 0.00026 0.00026 2.61059 R13 2.03408 -0.00002 0.00000 -0.00001 -0.00001 2.03408 R14 2.03002 0.00000 0.00000 0.00000 -0.00001 2.03002 R15 2.02940 0.00001 0.00000 0.00003 0.00004 2.02943 R16 4.04464 0.00002 0.00000 0.00015 0.00015 4.04479 A1 2.08827 -0.00001 0.00000 -0.00006 -0.00006 2.08822 A2 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A3 2.00193 -0.00001 0.00000 -0.00018 -0.00018 2.00175 A4 2.12350 0.00007 0.00000 0.00039 0.00039 2.12390 A5 2.04995 -0.00003 0.00000 -0.00009 -0.00009 2.04986 A6 2.04995 -0.00003 0.00000 -0.00009 -0.00009 2.04986 A7 1.80396 0.00000 0.00000 0.00024 0.00024 1.80420 A8 2.08827 -0.00001 0.00000 -0.00006 -0.00006 2.08822 A9 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A10 1.76305 0.00005 0.00000 0.00047 0.00047 1.76352 A11 1.59540 -0.00002 0.00000 -0.00028 -0.00028 1.59512 A12 2.00193 -0.00001 0.00000 -0.00018 -0.00018 2.00175 A13 1.80406 0.00000 0.00000 0.00021 0.00021 1.80427 A14 1.59530 -0.00001 0.00000 -0.00025 -0.00025 1.59505 A15 1.76310 0.00005 0.00000 0.00046 0.00046 1.76356 A16 2.07456 -0.00001 0.00000 0.00000 0.00000 2.07456 A17 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A18 2.00193 -0.00001 0.00000 -0.00018 -0.00018 2.00175 A19 2.12348 0.00008 0.00000 0.00041 0.00040 2.12388 A20 2.04995 -0.00004 0.00000 -0.00009 -0.00009 2.04986 A21 2.04995 -0.00004 0.00000 -0.00009 -0.00009 2.04986 A22 2.07456 -0.00001 0.00000 0.00000 0.00000 2.07456 A23 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A24 2.00193 -0.00001 0.00000 -0.00018 -0.00018 2.00175 A25 1.80396 0.00000 0.00000 0.00024 0.00024 1.80420 A26 1.76305 0.00005 0.00000 0.00047 0.00047 1.76352 A27 1.59540 -0.00002 0.00000 -0.00028 -0.00028 1.59512 A28 1.80406 0.00000 0.00000 0.00021 0.00021 1.80427 A29 1.59530 -0.00001 0.00000 -0.00025 -0.00025 1.59505 A30 1.76310 0.00005 0.00000 0.00046 0.00046 1.76356 D1 3.07156 0.00002 0.00000 0.00001 0.00001 3.07157 D2 0.30391 0.00002 0.00000 -0.00063 -0.00063 0.30328 D3 -0.60000 -0.00002 0.00000 -0.00053 -0.00053 -0.60053 D4 2.91554 -0.00002 0.00000 -0.00117 -0.00117 2.91437 D5 -1.13126 0.00004 0.00000 0.00073 0.00073 -1.13053 D6 -3.07156 -0.00002 0.00000 -0.00001 -0.00001 -3.07157 D7 0.60000 0.00002 0.00000 0.00053 0.00053 0.60053 D8 1.63638 0.00004 0.00000 0.00137 0.00137 1.63775 D9 -0.30391 -0.00002 0.00000 0.00063 0.00063 -0.30328 D10 -2.91554 0.00002 0.00000 0.00118 0.00117 -2.91437 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 2.09690 -0.00001 0.00000 -0.00005 -0.00005 2.09685 D13 -2.17029 -0.00001 0.00000 -0.00023 -0.00023 -2.17052 D14 2.17031 0.00001 0.00000 0.00022 0.00023 2.17054 D15 -2.01601 0.00000 0.00000 0.00019 0.00019 -2.01582 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09685 0.00001 0.00000 0.00003 0.00003 -2.09682 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 2.01602 -0.00001 0.00000 -0.00019 -0.00019 2.01583 D20 1.13107 -0.00003 0.00000 -0.00066 -0.00066 1.13041 D21 -1.63651 -0.00004 0.00000 -0.00132 -0.00132 -1.63784 D22 -0.60012 -0.00002 0.00000 -0.00049 -0.00049 -0.60061 D23 2.91548 -0.00002 0.00000 -0.00115 -0.00115 2.91433 D24 3.07149 0.00002 0.00000 0.00003 0.00003 3.07152 D25 0.30390 0.00001 0.00000 -0.00063 -0.00063 0.30328 D26 0.60012 0.00002 0.00000 0.00049 0.00049 0.60061 D27 -3.07149 -0.00002 0.00000 -0.00003 -0.00003 -3.07152 D28 -2.91548 0.00002 0.00000 0.00115 0.00115 -2.91433 D29 -0.30390 -0.00001 0.00000 0.00063 0.00063 -0.30328 D30 1.13126 -0.00004 0.00000 -0.00073 -0.00073 1.13053 D31 -1.63638 -0.00004 0.00000 -0.00137 -0.00137 -1.63775 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D33 -2.09690 0.00001 0.00000 0.00005 0.00005 -2.09685 D34 2.17029 0.00001 0.00000 0.00023 0.00023 2.17052 D35 -2.17031 -0.00001 0.00000 -0.00023 -0.00023 -2.17054 D36 2.01601 0.00000 0.00000 -0.00019 -0.00019 2.01582 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09685 -0.00001 0.00000 -0.00003 -0.00003 2.09682 D39 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D40 -2.01602 0.00001 0.00000 0.00019 0.00019 -2.01583 D41 -1.13107 0.00003 0.00000 0.00066 0.00066 -1.13041 D42 1.63651 0.00004 0.00000 0.00132 0.00132 1.63784 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002540 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-3.819200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602992 -0.003356 -0.788460 2 6 0 -1.954977 -0.399652 0.365430 3 6 0 -0.760673 0.171777 0.759822 4 6 0 0.597969 -0.399808 -0.792192 5 6 0 -0.190632 -1.141881 -1.650027 6 6 0 -1.244345 -0.574941 -2.340471 7 1 0 -3.495699 -0.513619 -1.098345 8 1 0 -2.193343 -1.372686 0.759129 9 1 0 -0.204306 -2.209423 -1.513002 10 1 0 -1.157689 0.442159 -2.675121 11 1 0 -1.875890 -1.195069 -2.948678 12 1 0 -2.549444 1.027677 -1.085271 13 1 0 -0.252301 -0.205296 1.627402 14 1 0 -0.593001 1.213660 0.558922 15 1 0 0.798770 0.628143 -1.030916 16 1 0 1.367494 -0.886748 -0.222943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412880 1.381462 0.000000 4 C 3.225421 2.803146 2.140413 0.000000 5 C 2.803216 2.779548 2.803216 1.381465 0.000000 6 C 2.140413 2.803146 3.225421 2.412874 1.381465 7 H 1.073928 2.128251 3.376821 4.106678 3.409184 8 H 2.106634 1.076388 2.106634 3.338340 3.141362 9 H 3.338471 3.141437 3.338471 2.106637 1.076387 10 H 2.418031 3.254115 3.468366 2.708627 2.120188 11 H 2.572042 3.409144 4.106696 3.376811 2.128243 12 H 1.074241 2.120187 2.708622 3.468403 3.254217 13 H 3.376821 2.128251 1.073928 2.572010 3.409184 14 H 2.708622 2.120187 1.074241 2.418098 3.254217 15 H 3.468366 3.254115 2.418031 1.074240 2.120188 16 H 4.106696 3.409144 2.572042 1.073930 2.128243 6 7 8 9 10 6 C 0.000000 7 H 2.572010 0.000000 8 H 3.338340 2.425765 0.000000 9 H 2.106637 3.725717 3.133524 0.000000 10 H 1.074240 2.977587 4.019989 3.048007 0.000000 11 H 1.073930 2.551840 3.725608 2.425753 1.808635 12 H 2.418098 1.808636 3.048009 4.020130 2.192587 13 H 4.106678 4.247869 2.425765 3.725717 4.444168 14 H 3.468403 3.762404 3.048009 4.020130 3.372406 15 H 2.708627 4.444168 4.019989 3.048007 2.562368 16 H 3.376811 4.955422 3.725608 2.425753 3.762409 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.955422 3.762404 0.000000 14 H 4.444214 2.562349 1.808636 0.000000 15 H 3.762409 3.372406 2.977587 2.192587 0.000000 16 H 4.247851 4.444214 2.551840 2.977678 1.808635 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178389 -1.070221 1.206440 2 6 0 -0.413933 -1.389745 0.000000 3 6 0 0.178389 -1.070221 -1.206440 4 6 0 0.178389 1.070192 -1.206437 5 6 0 -0.413898 1.389803 0.000000 6 6 0 0.178389 1.070192 1.206437 7 1 0 -0.340471 -1.275914 2.123935 8 1 0 -1.475679 -1.566677 0.000000 9 1 0 -1.475626 1.566847 0.000000 10 1 0 1.249708 1.096242 1.281184 11 1 0 -0.340468 1.275927 2.123926 12 1 0 1.249709 -1.096345 1.281174 13 1 0 -0.340471 -1.275914 -2.123935 14 1 0 1.249709 -1.096345 -1.281174 15 1 0 1.249708 1.096242 -1.281184 16 1 0 -0.340468 1.275927 -2.123926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344833 3.7582003 2.3798915 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8216654998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602802389 A.U. after 8 cycles Convg = 0.2246D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059377 -0.000042434 -0.000009559 2 6 -0.000002600 0.000035291 -0.000000898 3 6 0.000004215 -0.000047678 -0.000055917 4 6 -0.000060777 -0.000015529 0.000021724 5 6 0.000003335 0.000031864 -0.000007573 6 6 -0.000009478 -0.000010652 0.000064835 7 1 -0.000014553 0.000012572 0.000026754 8 1 0.000003045 0.000013043 -0.000005099 9 1 0.000000214 0.000013798 -0.000001815 10 1 0.000010165 0.000000125 -0.000001989 11 1 0.000024857 -0.000002814 -0.000019277 12 1 0.000001203 0.000003198 0.000008755 13 1 -0.000025194 0.000011561 0.000017811 14 1 -0.000009133 0.000002215 0.000000069 15 1 0.000000248 -0.000000818 -0.000010323 16 1 0.000015075 -0.000003743 -0.000027497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064835 RMS 0.000023692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052722 RMS 0.000014538 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00599 0.01406 0.01427 0.01828 0.02066 Eigenvalues --- 0.04127 0.04137 0.05312 0.05535 0.05580 Eigenvalues --- 0.06294 0.06463 0.06646 0.06897 0.07335 Eigenvalues --- 0.07802 0.07893 0.08190 0.08286 0.08707 Eigenvalues --- 0.09454 0.09840 0.10339 0.14954 0.14977 Eigenvalues --- 0.15908 0.19262 0.22193 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36112 0.36367 0.37138 0.39378 0.41514 Eigenvalues --- 0.43178 0.462341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 -0.00005 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00005 -0.01141 0.00988 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00464 -0.00464 -0.00917 0.01141 -0.00988 A10 A11 A12 A13 A14 1 -0.01052 0.01417 0.00123 0.00919 -0.01424 A15 A16 A17 A18 A19 1 0.01058 0.00985 -0.01139 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00466 -0.00466 -0.00985 0.01139 0.00123 A25 A26 A27 A28 A29 1 0.00917 0.01052 -0.01417 -0.00919 0.01424 A30 D1 D2 D3 D4 1 -0.01058 -0.08288 -0.08193 -0.08889 -0.08794 D5 D6 D7 D8 D9 1 -0.09699 -0.08288 -0.08889 -0.09605 -0.08193 D10 D11 D12 D13 D14 1 -0.08794 0.20348 0.21114 0.20791 0.20797 D15 D16 D17 D18 D19 1 0.21563 0.21240 0.21119 0.21886 0.21562 D20 D21 D22 D23 D24 1 -0.09698 -0.09603 -0.08879 -0.08785 -0.08277 D25 D26 D27 D28 D29 1 -0.08182 -0.08879 -0.08277 -0.08785 -0.08182 D30 D31 D32 D33 D34 1 -0.09699 -0.09605 0.20348 0.21114 0.20791 D35 D36 D37 D38 D39 1 0.20797 0.21563 0.21240 0.21119 0.21886 D40 D41 D42 1 0.21562 -0.09698 -0.09603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.00308 0.00000 0.00599 2 R2 0.00419 0.00000 -0.00003 0.01406 3 R3 0.00348 0.00000 -0.00001 0.01427 4 R4 -0.06510 -0.00308 0.00001 0.01828 5 R5 0.00000 0.00000 0.00000 0.02066 6 R6 0.58322 -0.00005 0.00000 0.04127 7 R7 -0.00419 0.00000 0.00000 0.04137 8 R8 -0.00348 0.00000 0.00000 0.05312 9 R9 -0.06487 0.00307 0.00000 0.05535 10 R10 -0.00348 0.00000 0.00005 0.05580 11 R11 -0.00419 0.00000 0.00000 0.06294 12 R12 0.06487 -0.00307 0.00000 0.06463 13 R13 0.00000 0.00000 0.00000 0.06646 14 R14 0.00348 0.00000 0.00000 0.06897 15 R15 0.00419 0.00000 0.00000 0.07335 16 R16 -0.58322 0.00005 0.00002 0.07802 17 A1 -0.04638 -0.01141 0.00001 0.07893 18 A2 -0.02041 0.00988 0.00000 0.08190 19 A3 -0.01837 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08707 21 A5 -0.00993 0.00464 0.00005 0.09454 22 A6 0.00993 -0.00464 0.00000 0.09840 23 A7 -0.10869 -0.00917 -0.00003 0.10339 24 A8 0.04638 0.01141 0.00000 0.14954 25 A9 0.02041 -0.00988 0.00000 0.14977 26 A10 -0.04653 -0.01052 -0.00001 0.15908 27 A11 -0.00895 0.01417 0.00000 0.19262 28 A12 0.01837 0.00123 0.00000 0.22193 29 A13 -0.10911 0.00919 0.00000 0.36030 30 A14 -0.00006 -0.01424 0.00000 0.36030 31 A15 -0.03734 0.01058 0.00000 0.36030 32 A16 0.01348 0.00985 0.00000 0.36031 33 A17 0.03915 -0.01139 0.00000 0.36063 34 A18 0.02408 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01004 0.00466 0.00000 0.36112 37 A21 -0.01004 -0.00466 0.00000 0.36367 38 A22 -0.01348 -0.00985 -0.00003 0.37138 39 A23 -0.03915 0.01139 0.00000 0.39378 40 A24 -0.02408 0.00123 0.00000 0.41514 41 A25 0.10869 0.00917 0.00000 0.43178 42 A26 0.04653 0.01052 -0.00010 0.46234 43 A27 0.00895 -0.01417 0.000001000.00000 44 A28 0.10911 -0.00919 0.000001000.00000 45 A29 0.00006 0.01424 0.000001000.00000 46 A30 0.03734 -0.01058 0.000001000.00000 47 D1 0.16715 -0.08288 0.000001000.00000 48 D2 0.16513 -0.08193 0.000001000.00000 49 D3 -0.01386 -0.08889 0.000001000.00000 50 D4 -0.01588 -0.08794 0.000001000.00000 51 D5 0.05491 -0.09699 0.000001000.00000 52 D6 0.16715 -0.08288 0.000001000.00000 53 D7 -0.01386 -0.08889 0.000001000.00000 54 D8 0.05289 -0.09605 0.000001000.00000 55 D9 0.16513 -0.08193 0.000001000.00000 56 D10 -0.01588 -0.08794 0.000001000.00000 57 D11 -0.00002 0.20348 0.000001000.00000 58 D12 -0.00413 0.21114 0.000001000.00000 59 D13 0.01609 0.20791 0.000001000.00000 60 D14 -0.01185 0.20797 0.000001000.00000 61 D15 -0.01596 0.21563 0.000001000.00000 62 D16 0.00425 0.21240 0.000001000.00000 63 D17 -0.00063 0.21119 0.000001000.00000 64 D18 -0.00473 0.21886 0.000001000.00000 65 D19 0.01548 0.21562 0.000001000.00000 66 D20 -0.05500 -0.09698 0.000001000.00000 67 D21 -0.05296 -0.09603 0.000001000.00000 68 D22 0.00573 -0.08879 0.000001000.00000 69 D23 0.00778 -0.08785 0.000001000.00000 70 D24 -0.15954 -0.08277 0.000001000.00000 71 D25 -0.15750 -0.08182 0.000001000.00000 72 D26 0.00573 -0.08879 0.000001000.00000 73 D27 -0.15954 -0.08277 0.000001000.00000 74 D28 0.00778 -0.08785 0.000001000.00000 75 D29 -0.15750 -0.08182 0.000001000.00000 76 D30 0.05491 -0.09699 0.000001000.00000 77 D31 0.05289 -0.09605 0.000001000.00000 78 D32 -0.00002 0.20348 0.000001000.00000 79 D33 -0.00413 0.21114 0.000001000.00000 80 D34 0.01609 0.20791 0.000001000.00000 81 D35 -0.01185 0.20797 0.000001000.00000 82 D36 -0.01596 0.21563 0.000001000.00000 83 D37 0.00425 0.21240 0.000001000.00000 84 D38 -0.00063 0.21119 0.000001000.00000 85 D39 -0.00473 0.21886 0.000001000.00000 86 D40 0.01548 0.21562 0.000001000.00000 87 D41 -0.05500 -0.09698 0.000001000.00000 88 D42 -0.05296 -0.09603 0.000001000.00000 RFO step: Lambda0=5.993938660D-03 Lambda=-2.01791389D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024214 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00005 0.00000 -0.00012 -0.00012 2.61046 R2 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R3 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R4 2.61059 -0.00005 0.00000 -0.00012 -0.00012 2.61046 R5 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03405 R6 4.04479 -0.00001 0.00000 -0.00088 -0.00088 4.04391 R7 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61059 -0.00005 0.00000 -0.00012 -0.00012 2.61047 R10 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R11 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R12 2.61059 -0.00005 0.00000 -0.00012 -0.00012 2.61047 R13 2.03408 -0.00001 0.00000 -0.00002 -0.00002 2.03405 R14 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R15 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R16 4.04479 -0.00001 0.00000 -0.00088 -0.00088 4.04391 A1 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A2 2.07456 -0.00001 0.00000 -0.00015 -0.00015 2.07441 A3 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A4 2.12390 -0.00001 0.00000 -0.00008 -0.00008 2.12382 A5 2.04986 0.00000 0.00000 0.00002 0.00002 2.04988 A6 2.04986 0.00000 0.00000 0.00002 0.00002 2.04988 A7 1.80420 0.00001 0.00000 0.00027 0.00027 1.80448 A8 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A9 2.07456 -0.00001 0.00000 -0.00015 -0.00015 2.07441 A10 1.76352 0.00002 0.00000 0.00043 0.00043 1.76396 A11 1.59512 0.00000 0.00000 0.00003 0.00003 1.59515 A12 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A13 1.80427 0.00000 0.00000 0.00023 0.00023 1.80450 A14 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A15 1.76356 0.00002 0.00000 0.00041 0.00041 1.76397 A16 2.07456 -0.00001 0.00000 -0.00014 -0.00015 2.07442 A17 2.08820 -0.00001 0.00000 -0.00013 -0.00013 2.08807 A18 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A19 2.12388 -0.00001 0.00000 -0.00007 -0.00006 2.12382 A20 2.04986 0.00000 0.00000 0.00001 0.00001 2.04988 A21 2.04986 0.00000 0.00000 0.00001 0.00001 2.04988 A22 2.07456 -0.00001 0.00000 -0.00014 -0.00015 2.07442 A23 2.08820 -0.00001 0.00000 -0.00013 -0.00013 2.08807 A24 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A25 1.80420 0.00001 0.00000 0.00027 0.00027 1.80448 A26 1.76352 0.00002 0.00000 0.00043 0.00043 1.76396 A27 1.59512 0.00000 0.00000 0.00003 0.00003 1.59515 A28 1.80427 0.00000 0.00000 0.00023 0.00023 1.80450 A29 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A30 1.76356 0.00002 0.00000 0.00041 0.00041 1.76397 D1 3.07157 0.00002 0.00000 0.00014 0.00014 3.07171 D2 0.30328 0.00002 0.00000 0.00025 0.00025 0.30353 D3 -0.60053 -0.00001 0.00000 -0.00068 -0.00068 -0.60121 D4 2.91437 -0.00001 0.00000 -0.00057 -0.00057 2.91380 D5 -1.13053 0.00001 0.00000 0.00053 0.00053 -1.13001 D6 -3.07157 -0.00002 0.00000 -0.00014 -0.00014 -3.07171 D7 0.60053 0.00001 0.00000 0.00068 0.00068 0.60121 D8 1.63775 0.00001 0.00000 0.00042 0.00042 1.63817 D9 -0.30328 -0.00002 0.00000 -0.00025 -0.00025 -0.30353 D10 -2.91437 0.00001 0.00000 0.00057 0.00057 -2.91380 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.09685 -0.00001 0.00000 -0.00010 -0.00011 2.09674 D13 -2.17052 0.00000 0.00000 -0.00013 -0.00014 -2.17066 D14 2.17054 0.00000 0.00000 0.00014 0.00013 2.17067 D15 -2.01582 0.00000 0.00000 0.00005 0.00004 -2.01578 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D17 -2.09682 0.00001 0.00000 0.00010 0.00009 -2.09672 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.01583 0.00000 0.00000 -0.00003 -0.00004 2.01579 D20 1.13041 -0.00001 0.00000 -0.00045 -0.00045 1.12996 D21 -1.63784 -0.00001 0.00000 -0.00035 -0.00034 -1.63818 D22 -0.60061 -0.00001 0.00000 -0.00063 -0.00063 -0.60124 D23 2.91433 -0.00001 0.00000 -0.00052 -0.00052 2.91381 D24 3.07152 0.00002 0.00000 0.00016 0.00017 3.07169 D25 0.30328 0.00002 0.00000 0.00027 0.00027 0.30355 D26 0.60061 0.00001 0.00000 0.00063 0.00063 0.60124 D27 -3.07152 -0.00002 0.00000 -0.00016 -0.00017 -3.07169 D28 -2.91433 0.00001 0.00000 0.00052 0.00052 -2.91381 D29 -0.30328 -0.00002 0.00000 -0.00027 -0.00027 -0.30355 D30 1.13053 -0.00001 0.00000 -0.00053 -0.00053 1.13001 D31 -1.63775 -0.00001 0.00000 -0.00042 -0.00042 -1.63817 D32 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D33 -2.09685 0.00001 0.00000 0.00011 0.00011 -2.09674 D34 2.17052 0.00000 0.00000 0.00014 0.00014 2.17066 D35 -2.17054 0.00000 0.00000 -0.00013 -0.00013 -2.17067 D36 2.01582 0.00000 0.00000 -0.00004 -0.00004 2.01578 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D38 2.09682 -0.00001 0.00000 -0.00009 -0.00009 2.09672 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 -2.01583 0.00000 0.00000 0.00003 0.00004 -2.01579 D41 -1.13041 0.00001 0.00000 0.00045 0.00045 -1.12996 D42 1.63784 0.00001 0.00000 0.00034 0.00034 1.63818 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.008786D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5088 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5088 1.3162 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1404 1.5532 3.2251 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5088 1.3162 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3162 1.5088 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1404 3.2251 1.5532 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6461 121.8623 112.7302 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8638 121.8246 112.8567 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6917 116.3127 107.7302 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6903 124.8018 124.8018 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4485 119.6774 115.5122 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4485 115.5122 119.6774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3732 100.0 64.1466 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6461 112.7302 121.8623 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8638 112.8567 121.8246 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0424 111.1824 98.0649 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3935 112.3141 108.851 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6917 107.7302 116.3127 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.377 100.0 64.1466 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3895 109.4043 108.851 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0444 108.3307 98.0649 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8637 115.556 121.8246 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6451 115.3085 121.8623 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6917 107.7302 116.3127 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6895 124.8018 124.8018 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4486 115.5122 119.6774 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4486 119.6774 115.5122 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8637 121.8246 115.556 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6451 121.8623 115.3085 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6917 116.3127 107.7302 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3732 64.1466 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0424 98.0649 111.1824 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3935 108.851 112.3141 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.377 64.1466 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3895 108.851 109.4043 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0444 98.0649 108.3307 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9877 179.0889 -127.2307 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3768 0.2002 53.8391 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.408 -1.1545 -4.8934 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.981 179.9567 176.1764 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7749 -114.6261 -95.8436 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9877 127.2307 -179.0889 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.408 4.8934 1.1545 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8361 64.3041 83.0451 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3768 -53.8391 -0.2002 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.981 -176.1764 -179.9567 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0013 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1406 121.7719 116.9837 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3615 -121.045 -121.5866 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3628 119.2823 121.5866 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4979 -118.9458 -121.4296 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -1.7626 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1387 -119.9149 -116.9837 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0007 1.857 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4985 119.0402 121.4296 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7678 114.6261 95.8436 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8411 -64.3041 -83.0451 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4126 -2.6486 -1.1545 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9785 178.4212 179.9567 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9854 -129.4842 179.0889 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3765 51.5856 0.2002 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4126 1.1545 2.6486 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9854 -179.0889 129.4842 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9785 -179.9567 -178.4212 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3765 -0.2002 -51.5856 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7749 95.8436 114.6261 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8361 -83.0451 -64.3041 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0013 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1406 -116.9837 -121.7719 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3615 121.5866 121.045 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3628 -121.5866 -119.2823 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4979 121.4296 118.9458 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 1.7626 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1387 116.9837 119.9149 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0007 0.0 -1.857 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4985 -121.4296 -119.0402 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7678 -95.8436 -114.6261 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8411 83.0451 64.3041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602992 -0.003356 -0.788460 2 6 0 -1.954977 -0.399652 0.365430 3 6 0 -0.760673 0.171777 0.759822 4 6 0 0.597969 -0.399808 -0.792192 5 6 0 -0.190632 -1.141881 -1.650027 6 6 0 -1.244345 -0.574941 -2.340471 7 1 0 -3.495699 -0.513619 -1.098345 8 1 0 -2.193343 -1.372686 0.759129 9 1 0 -0.204306 -2.209423 -1.513002 10 1 0 -1.157689 0.442159 -2.675121 11 1 0 -1.875890 -1.195069 -2.948678 12 1 0 -2.549444 1.027677 -1.085271 13 1 0 -0.252301 -0.205296 1.627402 14 1 0 -0.593001 1.213660 0.558922 15 1 0 0.798770 0.628143 -1.030916 16 1 0 1.367494 -0.886748 -0.222943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412880 1.381462 0.000000 4 C 3.225421 2.803146 2.140413 0.000000 5 C 2.803216 2.779548 2.803216 1.381465 0.000000 6 C 2.140413 2.803146 3.225421 2.412874 1.381465 7 H 1.073928 2.128251 3.376821 4.106678 3.409184 8 H 2.106634 1.076388 2.106634 3.338340 3.141362 9 H 3.338471 3.141437 3.338471 2.106637 1.076387 10 H 2.418031 3.254115 3.468366 2.708627 2.120188 11 H 2.572042 3.409144 4.106696 3.376811 2.128243 12 H 1.074241 2.120187 2.708622 3.468403 3.254217 13 H 3.376821 2.128251 1.073928 2.572010 3.409184 14 H 2.708622 2.120187 1.074241 2.418098 3.254217 15 H 3.468366 3.254115 2.418031 1.074240 2.120188 16 H 4.106696 3.409144 2.572042 1.073930 2.128243 6 7 8 9 10 6 C 0.000000 7 H 2.572010 0.000000 8 H 3.338340 2.425765 0.000000 9 H 2.106637 3.725717 3.133524 0.000000 10 H 1.074240 2.977587 4.019989 3.048007 0.000000 11 H 1.073930 2.551840 3.725608 2.425753 1.808635 12 H 2.418098 1.808636 3.048009 4.020130 2.192587 13 H 4.106678 4.247869 2.425765 3.725717 4.444168 14 H 3.468403 3.762404 3.048009 4.020130 3.372406 15 H 2.708627 4.444168 4.019989 3.048007 2.562368 16 H 3.376811 4.955422 3.725608 2.425753 3.762409 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.955422 3.762404 0.000000 14 H 4.444214 2.562349 1.808636 0.000000 15 H 3.762409 3.372406 2.977587 2.192587 0.000000 16 H 4.247851 4.444214 2.551840 2.977678 1.808635 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178389 -1.070221 1.206440 2 6 0 -0.413933 -1.389745 0.000000 3 6 0 0.178389 -1.070221 -1.206440 4 6 0 0.178389 1.070192 -1.206437 5 6 0 -0.413898 1.389803 0.000000 6 6 0 0.178389 1.070192 1.206437 7 1 0 -0.340471 -1.275914 2.123935 8 1 0 -1.475679 -1.566677 0.000000 9 1 0 -1.475626 1.566847 0.000000 10 1 0 1.249708 1.096242 1.281184 11 1 0 -0.340468 1.275927 2.123926 12 1 0 1.249709 -1.096345 1.281174 13 1 0 -0.340471 -1.275914 -2.123935 14 1 0 1.249709 -1.096345 -1.281174 15 1 0 1.249708 1.096242 -1.281184 16 1 0 -0.340468 1.275927 -2.123926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344833 3.7582003 2.3798915 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03908 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56352 -0.54067 -0.52285 -0.50447 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31337 -0.29218 Alpha virt. eigenvalues -- 0.14570 0.17055 0.26435 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34066 0.35697 0.37638 0.38683 Alpha virt. eigenvalues -- 0.38925 0.42533 0.43031 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59312 0.63304 0.84101 0.87176 0.96814 Alpha virt. eigenvalues -- 0.96903 0.98630 1.00476 1.01015 1.07035 Alpha virt. eigenvalues -- 1.08300 1.09463 1.12973 1.16189 1.18643 Alpha virt. eigenvalues -- 1.25695 1.25794 1.31743 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36841 1.37295 1.37365 1.40832 1.41329 Alpha virt. eigenvalues -- 1.43865 1.46695 1.47401 1.61226 1.78566 Alpha virt. eigenvalues -- 1.84870 1.86632 1.97378 2.11077 2.63473 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341973 0.439252 -0.105772 -0.020012 -0.032964 0.081197 2 C 0.439252 5.281889 0.439252 -0.032967 -0.086021 -0.032967 3 C -0.105772 0.439252 5.341973 0.081197 -0.032964 -0.020012 4 C -0.020012 -0.032967 0.081197 5.341964 0.439254 -0.105775 5 C -0.032964 -0.086021 -0.032964 0.439254 5.281898 0.439254 6 C 0.081197 -0.032967 -0.020012 -0.105775 0.439254 5.341964 7 H 0.392452 -0.044225 0.003245 0.000120 0.000417 -0.009495 8 H -0.043464 0.407751 -0.043464 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043465 0.407753 -0.043465 10 H -0.016256 -0.000076 0.000332 0.000912 -0.054285 0.395183 11 H -0.009495 0.000417 0.000120 0.003245 -0.044227 0.392452 12 H 0.395184 -0.054286 0.000912 0.000332 -0.000075 -0.016253 13 H 0.003245 -0.044225 0.392452 -0.009495 0.000417 0.000120 14 H 0.000912 -0.054286 0.395184 -0.016253 -0.000075 0.000332 15 H 0.000332 -0.000076 -0.016256 0.395183 -0.054285 0.000912 16 H 0.000120 0.000417 -0.009495 0.392452 -0.044227 0.003245 7 8 9 10 11 12 1 C 0.392452 -0.043464 0.000474 -0.016256 -0.009495 0.395184 2 C -0.044225 0.407751 -0.000293 -0.000076 0.000417 -0.054286 3 C 0.003245 -0.043464 0.000474 0.000332 0.000120 0.000912 4 C 0.000120 0.000474 -0.043465 0.000912 0.003245 0.000332 5 C 0.000417 -0.000293 0.407753 -0.054285 -0.044227 -0.000075 6 C -0.009495 0.000474 -0.043465 0.395183 0.392452 -0.016253 7 H 0.468327 -0.002367 -0.000007 0.000226 -0.000080 -0.023481 8 H -0.002367 0.469733 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469739 0.002373 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477390 -0.023481 -0.001570 11 H -0.000080 -0.000007 -0.002367 -0.023481 0.468333 0.000226 12 H -0.023481 0.002373 -0.000006 -0.001570 0.000226 0.477389 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000912 0.000332 0.000120 2 C -0.044225 -0.054286 -0.000076 0.000417 3 C 0.392452 0.395184 -0.016256 -0.009495 4 C -0.009495 -0.016253 0.395183 0.392452 5 C 0.000417 -0.000075 -0.054285 -0.044227 6 C 0.000120 0.000332 0.000912 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468327 -0.023481 0.000226 -0.000080 14 H -0.023481 0.477389 -0.001570 0.000226 15 H 0.000226 -0.001570 0.477390 -0.023481 16 H -0.000080 0.000226 -0.023481 0.468333 Mulliken atomic charges: 1 1 C -0.427177 2 C -0.219554 3 C -0.427177 4 C -0.427166 5 C -0.219578 6 C -0.427166 7 H 0.214961 8 H 0.208763 9 H 0.208758 10 H 0.217618 11 H 0.214956 12 H 0.217615 13 H 0.214961 14 H 0.217615 15 H 0.217618 16 H 0.214956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005398 2 C -0.010791 3 C 0.005398 4 C 0.005408 5 C -0.010821 6 C 0.005408 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1582 Y= -0.0001 Z= 0.0000 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1418 YY= -44.8275 ZZ= -35.7131 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7524 YY= -5.9334 ZZ= 3.1810 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4127 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.2443 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.4215 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1425 YYYY= -435.2539 ZZZZ= -307.7899 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.0073 XXZZ= -68.2311 YYZZ= -116.5024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288216654998D+02 E-N=-9.959883118916D+02 KE= 2.312128875334D+02 Symmetry A' KE= 1.504204668509D+02 Symmetry A" KE= 8.079242068252D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Boat_TS_qst2||0,1|C,-2.6029922015,-0.0033 560856,-0.7884603577|C,-1.954977161,-0.3996522494,0.3654303518|C,-0.76 06734867,0.1717774732,0.7598219301|C,0.5979693215,-0.3998075489,-0.792 1924302|C,-0.1906319415,-1.141880925,-1.6500270958|C,-1.2443449686,-0. 5749406871,-2.3404709995|H,-3.4956992577,-0.5136186117,-1.0983452649|H ,-2.1933428344,-1.3726855572,0.7591287955|H,-0.2043058832,-2.209423255 4,-1.5130015366|H,-1.1576887123,0.4421586718,-2.675120924|H,-1.8758901 764,-1.1950692445,-2.9486784895|H,-2.5494443076,1.0276773638,-1.085270 8276|H,-0.2523013598,-0.2052963806,1.6274021735|H,-0.5930006132,1.2136 59813,0.5589219469|H,0.7987697518,0.628142525,-1.0309157371|H,1.367494 0815,-0.8867483102,-0.2229425141||Version=IA32W-G03RevE.01|State=1-A'| HF=-231.6028024|RMSD=2.246e-009|RMSF=2.369e-005|Thermal=0.|Dipole=0.00 73569,0.0598263,-0.0155213|PG=CS [SG(C2H2),X(C4H8)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:27:31 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------ Boat_TS_qst2 ------------ Redundant internal coordinates taken from checkpoint file: D:\Computational Lab\Mod 3\Optimisation of TS\boat_ts_qst2_work.chk Charge = 0 Multiplicity = 1 C,0,-2.6029922015,-0.0033560856,-0.7884603577 C,0,-1.954977161,-0.3996522494,0.3654303518 C,0,-0.7606734867,0.1717774732,0.7598219301 C,0,0.5979693215,-0.3998075489,-0.7921924302 C,0,-0.1906319415,-1.141880925,-1.6500270958 C,0,-1.2443449686,-0.5749406871,-2.3404709995 H,0,-3.4956992577,-0.5136186117,-1.0983452649 H,0,-2.1933428344,-1.3726855572,0.7591287955 H,0,-0.2043058832,-2.2094232554,-1.5130015366 H,0,-1.1576887123,0.4421586718,-2.675120924 H,0,-1.8758901764,-1.1950692445,-2.9486784895 H,0,-2.5494443076,1.0276773638,-1.0852708276 H,0,-0.2523013598,-0.2052963806,1.6274021735 H,0,-0.5930006132,1.213659813,0.5589219469 H,0,0.7987697518,0.628142525,-1.0309157371 H,0,1.3674940815,-0.8867483102,-0.2229425141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6461 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8638 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6917 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6903 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4485 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4485 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3732 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6461 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8638 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0424 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3935 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6917 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.377 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3895 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0444 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8637 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6451 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6917 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6895 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4486 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4486 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8637 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6451 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6917 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3732 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0424 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3935 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.377 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3895 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0444 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9877 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3768 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.408 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.981 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7749 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9877 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.408 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8361 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3768 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.981 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0013 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1406 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3615 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3628 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4979 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1387 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0007 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4985 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7678 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8411 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4126 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9785 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9854 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3765 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4126 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9854 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9785 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3765 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7749 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8361 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0013 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1406 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3615 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3628 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4979 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1387 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.0007 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4985 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7678 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8411 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602992 -0.003356 -0.788460 2 6 0 -1.954977 -0.399652 0.365430 3 6 0 -0.760673 0.171777 0.759822 4 6 0 0.597969 -0.399808 -0.792192 5 6 0 -0.190632 -1.141881 -1.650027 6 6 0 -1.244345 -0.574941 -2.340471 7 1 0 -3.495699 -0.513619 -1.098345 8 1 0 -2.193343 -1.372686 0.759129 9 1 0 -0.204306 -2.209423 -1.513002 10 1 0 -1.157689 0.442159 -2.675121 11 1 0 -1.875890 -1.195069 -2.948678 12 1 0 -2.549444 1.027677 -1.085271 13 1 0 -0.252301 -0.205296 1.627402 14 1 0 -0.593001 1.213660 0.558922 15 1 0 0.798770 0.628143 -1.030916 16 1 0 1.367494 -0.886748 -0.222943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412880 1.381462 0.000000 4 C 3.225421 2.803146 2.140413 0.000000 5 C 2.803216 2.779548 2.803216 1.381465 0.000000 6 C 2.140413 2.803146 3.225421 2.412874 1.381465 7 H 1.073928 2.128251 3.376821 4.106678 3.409184 8 H 2.106634 1.076388 2.106634 3.338340 3.141362 9 H 3.338471 3.141437 3.338471 2.106637 1.076387 10 H 2.418031 3.254115 3.468366 2.708627 2.120188 11 H 2.572042 3.409144 4.106696 3.376811 2.128243 12 H 1.074241 2.120187 2.708622 3.468403 3.254217 13 H 3.376821 2.128251 1.073928 2.572010 3.409184 14 H 2.708622 2.120187 1.074241 2.418098 3.254217 15 H 3.468366 3.254115 2.418031 1.074240 2.120188 16 H 4.106696 3.409144 2.572042 1.073930 2.128243 6 7 8 9 10 6 C 0.000000 7 H 2.572010 0.000000 8 H 3.338340 2.425765 0.000000 9 H 2.106637 3.725717 3.133524 0.000000 10 H 1.074240 2.977587 4.019989 3.048007 0.000000 11 H 1.073930 2.551840 3.725608 2.425753 1.808635 12 H 2.418098 1.808636 3.048009 4.020130 2.192587 13 H 4.106678 4.247869 2.425765 3.725717 4.444168 14 H 3.468403 3.762404 3.048009 4.020130 3.372406 15 H 2.708627 4.444168 4.019989 3.048007 2.562368 16 H 3.376811 4.955422 3.725608 2.425753 3.762409 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.955422 3.762404 0.000000 14 H 4.444214 2.562349 1.808636 0.000000 15 H 3.762409 3.372406 2.977587 2.192587 0.000000 16 H 4.247851 4.444214 2.551840 2.977678 1.808635 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS 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 0.178389 -1.070221 1.206440 2 6 0 -0.413933 -1.389745 0.000000 3 6 0 0.178389 -1.070221 -1.206440 4 6 0 0.178389 1.070192 -1.206437 5 6 0 -0.413898 1.389803 0.000000 6 6 0 0.178389 1.070192 1.206437 7 1 0 -0.340471 -1.275914 2.123935 8 1 0 -1.475679 -1.566677 0.000000 9 1 0 -1.475626 1.566847 0.000000 10 1 0 1.249708 1.096242 1.281184 11 1 0 -0.340468 1.275927 2.123926 12 1 0 1.249709 -1.096345 1.281174 13 1 0 -0.340471 -1.275914 -2.123935 14 1 0 1.249709 -1.096345 -1.281174 15 1 0 1.249708 1.096242 -1.281184 16 1 0 -0.340468 1.275927 -2.123926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344833 3.7582003 2.3798915 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8216654998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the checkpoint file: D:\Computational Lab\Mod 3\Optimisation of TS\boat_ts_qst2_work.chk 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") 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602802389 A.U. after 1 cycles Convg = 0.6925D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 33 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 228 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03908 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56352 -0.54067 -0.52285 -0.50447 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31337 -0.29218 Alpha virt. eigenvalues -- 0.14570 0.17055 0.26435 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34066 0.35697 0.37638 0.38683 Alpha virt. eigenvalues -- 0.38925 0.42533 0.43031 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59312 0.63304 0.84101 0.87176 0.96814 Alpha virt. eigenvalues -- 0.96903 0.98630 1.00476 1.01015 1.07035 Alpha virt. eigenvalues -- 1.08300 1.09463 1.12973 1.16189 1.18643 Alpha virt. eigenvalues -- 1.25695 1.25794 1.31743 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36841 1.37295 1.37365 1.40832 1.41329 Alpha virt. eigenvalues -- 1.43865 1.46695 1.47401 1.61226 1.78566 Alpha virt. eigenvalues -- 1.84870 1.86632 1.97378 2.11077 2.63473 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341973 0.439252 -0.105772 -0.020012 -0.032964 0.081197 2 C 0.439252 5.281889 0.439252 -0.032967 -0.086021 -0.032967 3 C -0.105772 0.439252 5.341973 0.081197 -0.032964 -0.020012 4 C -0.020012 -0.032967 0.081197 5.341965 0.439254 -0.105775 5 C -0.032964 -0.086021 -0.032964 0.439254 5.281898 0.439254 6 C 0.081197 -0.032967 -0.020012 -0.105775 0.439254 5.341965 7 H 0.392452 -0.044225 0.003245 0.000120 0.000417 -0.009495 8 H -0.043464 0.407751 -0.043464 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043465 0.407753 -0.043465 10 H -0.016256 -0.000076 0.000332 0.000912 -0.054285 0.395183 11 H -0.009495 0.000417 0.000120 0.003245 -0.044227 0.392452 12 H 0.395184 -0.054286 0.000912 0.000332 -0.000075 -0.016253 13 H 0.003245 -0.044225 0.392452 -0.009495 0.000417 0.000120 14 H 0.000912 -0.054286 0.395184 -0.016253 -0.000075 0.000332 15 H 0.000332 -0.000076 -0.016256 0.395183 -0.054285 0.000912 16 H 0.000120 0.000417 -0.009495 0.392452 -0.044227 0.003245 7 8 9 10 11 12 1 C 0.392452 -0.043464 0.000474 -0.016256 -0.009495 0.395184 2 C -0.044225 0.407751 -0.000293 -0.000076 0.000417 -0.054286 3 C 0.003245 -0.043464 0.000474 0.000332 0.000120 0.000912 4 C 0.000120 0.000474 -0.043465 0.000912 0.003245 0.000332 5 C 0.000417 -0.000293 0.407753 -0.054285 -0.044227 -0.000075 6 C -0.009495 0.000474 -0.043465 0.395183 0.392452 -0.016253 7 H 0.468327 -0.002367 -0.000007 0.000226 -0.000080 -0.023481 8 H -0.002367 0.469733 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469739 0.002373 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477390 -0.023481 -0.001570 11 H -0.000080 -0.000007 -0.002367 -0.023481 0.468333 0.000226 12 H -0.023481 0.002373 -0.000006 -0.001570 0.000226 0.477389 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000912 0.000332 0.000120 2 C -0.044225 -0.054286 -0.000076 0.000417 3 C 0.392452 0.395184 -0.016256 -0.009495 4 C -0.009495 -0.016253 0.395183 0.392452 5 C 0.000417 -0.000075 -0.054285 -0.044227 6 C 0.000120 0.000332 0.000912 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468327 -0.023481 0.000226 -0.000080 14 H -0.023481 0.477389 -0.001570 0.000226 15 H 0.000226 -0.001570 0.477390 -0.023481 16 H -0.000080 0.000226 -0.023481 0.468333 Mulliken atomic charges: 1 1 C -0.427177 2 C -0.219554 3 C -0.427177 4 C -0.427166 5 C -0.219579 6 C -0.427166 7 H 0.214961 8 H 0.208763 9 H 0.208758 10 H 0.217618 11 H 0.214956 12 H 0.217615 13 H 0.214961 14 H 0.217615 15 H 0.217618 16 H 0.214956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005398 2 C -0.010791 3 C 0.005398 4 C 0.005408 5 C -0.010821 6 C 0.005408 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064285 2 C -0.168708 3 C 0.064285 4 C 0.064320 5 C -0.168741 6 C 0.064320 7 H 0.004926 8 H 0.022874 9 H 0.022874 10 H 0.003701 11 H 0.004916 12 H 0.003702 13 H 0.004926 14 H 0.003702 15 H 0.003701 16 H 0.004916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072914 2 C -0.145834 3 C 0.072914 4 C 0.072937 5 C -0.145867 6 C 0.072937 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1582 Y= -0.0001 Z= 0.0000 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1418 YY= -44.8275 ZZ= -35.7131 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7524 YY= -5.9334 ZZ= 3.1810 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4127 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.2443 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.4215 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1425 YYYY= -435.2539 ZZZZ= -307.7899 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.0073 XXZZ= -68.2311 YYZZ= -116.5024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288216654998D+02 E-N=-9.959883118787D+02 KE= 2.312128875288D+02 Symmetry A' KE= 1.504204668514D+02 Symmetry A" KE= 8.079242067740D+01 Exact polarizability: 50.338 -0.001 63.762 0.000 0.000 74.251 Approx polarizability: 47.597 -0.001 59.562 0.000 0.000 74.175 Full mass-weighted force constant matrix: Low frequencies --- -839.7784 -0.0012 -0.0010 -0.0006 3.5109 4.3578 Low frequencies --- 6.6083 155.3945 381.8823 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3270192 6.2373061 1.1529898 Diagonal vibrational hyperpolarizability: -0.5071703 0.0069078 -0.0000012 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -839.7784 155.3945 381.8823 Red. masses -- 8.4542 2.2252 5.3984 Frc consts -- 3.5128 0.0317 0.4638 IR Inten -- 1.6004 0.0000 0.0616 Raman Activ -- 27.0248 0.1947 42.3252 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.40 0.06 0.16 0.01 -0.04 0.00 0.29 -0.01 2 6 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 3 6 -0.03 -0.40 0.06 -0.16 -0.01 -0.04 0.00 0.29 0.01 4 6 -0.03 0.40 0.06 0.16 -0.01 0.04 0.00 -0.29 0.01 5 6 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 6 6 0.03 -0.40 0.06 -0.16 0.01 0.04 0.00 -0.29 -0.01 7 1 0.03 0.02 -0.01 0.33 -0.05 0.04 -0.01 0.28 -0.02 8 1 0.00 0.00 -0.05 0.00 0.00 0.19 -0.03 0.36 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.19 -0.03 -0.36 0.00 10 1 0.03 0.27 0.06 -0.17 0.12 0.22 0.00 -0.08 0.00 11 1 0.03 -0.02 -0.01 -0.33 -0.05 -0.04 -0.01 -0.28 -0.02 12 1 0.03 -0.27 0.06 0.17 0.12 -0.22 0.00 0.08 0.00 13 1 -0.03 -0.02 -0.01 -0.33 0.05 0.04 -0.01 0.28 0.02 14 1 -0.03 0.27 0.06 -0.17 -0.12 -0.22 0.00 0.08 0.00 15 1 -0.03 -0.27 0.06 0.17 -0.12 0.22 0.00 -0.08 0.00 16 1 -0.03 0.02 -0.01 0.33 0.05 -0.04 -0.01 -0.28 0.02 4 5 6 A" A' A' Frequencies -- 395.1561 441.7911 459.2425 Red. masses -- 4.5457 2.1411 2.1538 Frc consts -- 0.4182 0.2462 0.2676 IR Inten -- 0.0000 12.1509 0.0043 Raman Activ -- 21.1058 18.2348 1.7983 Depolar (P) -- 0.7500 0.7500 0.1147 Depolar (U) -- 0.8571 0.8571 0.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 -0.04 2 6 0.00 0.00 0.14 -0.01 0.15 0.00 -0.12 0.14 0.00 3 6 -0.04 0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 0.04 4 6 0.04 0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 0.05 5 6 0.00 0.00 -0.14 0.01 0.15 0.00 -0.12 -0.14 0.00 6 6 -0.04 -0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 -0.05 7 1 0.04 -0.23 0.16 0.09 -0.04 0.00 0.13 0.03 0.02 8 1 0.00 0.00 0.17 -0.07 0.54 0.00 -0.17 0.47 0.00 9 1 0.00 0.00 -0.17 0.07 0.54 0.00 -0.17 -0.47 0.00 10 1 -0.04 -0.22 -0.17 -0.09 -0.24 0.06 0.06 0.18 -0.21 11 1 -0.04 -0.23 -0.16 -0.09 -0.04 0.00 0.14 -0.03 0.02 12 1 0.04 -0.22 0.17 0.09 -0.24 -0.06 0.06 -0.18 -0.20 13 1 -0.04 0.23 0.16 0.09 -0.04 0.00 0.13 0.03 -0.02 14 1 -0.04 0.22 0.17 0.09 -0.24 0.06 0.06 -0.18 0.20 15 1 0.04 0.22 -0.17 -0.09 -0.24 -0.06 0.06 0.18 0.21 16 1 0.04 0.23 -0.16 -0.09 -0.04 0.00 0.14 -0.03 -0.02 7 8 9 A' A' A' Frequencies -- 459.7861 494.1379 858.4957 Red. masses -- 1.7181 1.8139 1.4368 Frc consts -- 0.2140 0.2609 0.6239 IR Inten -- 2.8173 0.0411 0.1242 Raman Activ -- 0.6205 8.1987 5.1441 Depolar (P) -- 0.7491 0.1980 0.7309 Depolar (U) -- 0.8565 0.3306 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 -0.02 -0.05 0.09 -0.01 0.00 0.03 2 6 0.12 0.03 0.00 0.08 0.10 0.00 0.00 0.13 0.00 3 6 -0.03 -0.01 -0.09 -0.02 -0.05 -0.09 -0.01 0.00 -0.03 4 6 0.03 -0.02 0.09 -0.02 0.05 -0.09 -0.01 0.00 -0.03 5 6 -0.12 0.03 0.00 0.08 -0.10 0.00 0.00 -0.13 0.00 6 6 0.03 -0.02 -0.09 -0.02 0.05 0.09 -0.01 0.00 0.03 7 1 -0.28 0.03 -0.04 -0.25 0.01 -0.03 0.13 -0.38 0.03 8 1 0.10 0.12 0.00 0.04 0.31 0.00 0.07 -0.23 0.00 9 1 -0.10 0.14 0.00 0.04 -0.31 0.00 0.07 0.23 0.00 10 1 0.05 -0.09 -0.36 -0.04 0.12 0.32 0.00 -0.21 -0.08 11 1 0.27 0.03 0.04 -0.25 -0.01 -0.03 0.13 0.38 0.03 12 1 -0.05 -0.09 0.37 -0.04 -0.12 0.32 0.00 0.21 -0.08 13 1 -0.28 0.03 0.04 -0.25 0.01 0.03 0.13 -0.38 -0.03 14 1 -0.05 -0.09 -0.37 -0.04 -0.12 -0.32 0.00 0.21 0.08 15 1 0.05 -0.09 0.36 -0.04 0.12 -0.32 0.00 -0.21 0.08 16 1 0.27 0.03 -0.04 -0.25 -0.01 0.03 0.13 0.38 -0.03 10 11 12 A" A' A" Frequencies -- 865.2198 872.1104 886.0549 Red. masses -- 1.2604 1.4576 1.0879 Frc consts -- 0.5559 0.6532 0.5032 IR Inten -- 15.7610 71.5990 7.4406 Raman Activ -- 1.1314 6.2614 0.6352 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 -0.02 -0.03 0.03 -0.03 0.01 0.02 2 6 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 3 6 -0.03 0.04 0.03 -0.02 -0.03 -0.03 0.03 -0.01 0.02 4 6 -0.03 -0.04 0.03 0.02 -0.03 0.03 0.03 0.01 0.02 5 6 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 6 6 0.03 0.04 0.03 0.02 -0.03 -0.03 -0.03 -0.01 0.02 7 1 -0.04 -0.29 -0.06 0.04 -0.38 -0.01 0.20 -0.37 0.07 8 1 0.00 0.00 -0.06 0.09 -0.39 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 -0.06 -0.09 -0.39 0.00 0.00 0.00 -0.09 10 1 0.03 0.37 0.12 0.02 0.12 0.02 -0.01 -0.18 -0.18 11 1 -0.04 0.29 -0.06 -0.04 -0.38 0.01 0.20 0.37 0.07 12 1 0.03 -0.37 0.12 -0.02 0.12 -0.02 -0.01 0.18 -0.18 13 1 0.04 0.29 -0.06 0.04 -0.38 0.01 -0.20 0.37 0.07 14 1 -0.03 0.37 0.12 -0.02 0.12 0.02 0.01 -0.18 -0.18 15 1 -0.03 -0.37 0.12 0.02 0.12 -0.02 0.01 0.18 -0.18 16 1 0.04 -0.29 -0.06 -0.04 -0.38 -0.01 -0.20 -0.37 0.07 13 14 15 A" A" A' Frequencies -- 981.1501 1085.0925 1105.8250 Red. masses -- 1.2292 1.0425 1.8285 Frc consts -- 0.6972 0.7232 1.3174 IR Inten -- 0.0000 0.0000 2.6551 Raman Activ -- 0.7776 3.8197 7.1153 Depolar (P) -- 0.7500 0.7500 0.0501 Depolar (U) -- 0.8571 0.8571 0.0953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.02 0.01 -0.01 0.01 -0.04 -0.11 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.11 0.00 3 6 0.07 0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.04 0.11 4 6 -0.07 0.00 -0.03 0.02 -0.01 0.01 0.01 0.04 0.11 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.11 0.00 6 6 0.07 0.00 -0.03 -0.02 0.01 0.01 0.01 0.04 -0.11 7 1 0.19 -0.27 0.11 -0.15 -0.25 -0.15 -0.23 0.18 -0.20 8 1 0.00 0.00 -0.14 0.00 0.00 0.19 0.11 -0.41 0.00 9 1 0.00 0.00 0.14 0.00 0.00 -0.19 0.11 0.41 0.00 10 1 0.04 0.27 0.20 -0.01 0.24 -0.26 -0.01 -0.09 0.07 11 1 -0.19 -0.27 -0.11 0.14 -0.25 0.15 -0.23 -0.18 -0.20 12 1 -0.04 0.27 -0.20 0.01 0.24 0.26 -0.01 0.09 0.07 13 1 -0.19 0.27 0.11 0.15 0.25 -0.15 -0.23 0.18 0.20 14 1 0.04 -0.27 -0.20 -0.01 -0.24 0.26 -0.01 0.09 -0.07 15 1 -0.04 -0.27 0.20 0.01 -0.24 -0.26 -0.01 -0.09 -0.07 16 1 0.19 0.27 -0.11 -0.14 0.25 0.15 -0.23 -0.18 0.20 16 17 18 A" A' A' Frequencies -- 1119.1607 1131.0754 1160.5502 Red. masses -- 1.0767 1.9137 1.2585 Frc consts -- 0.7946 1.4425 0.9987 IR Inten -- 0.2052 26.4373 0.1539 Raman Activ -- 0.0001 0.1104 19.3369 Depolar (P) -- 0.7500 0.7500 0.3185 Depolar (U) -- 0.8571 0.8571 0.4831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.01 -0.01 0.14 0.00 -0.03 0.06 2 6 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 0.03 0.00 3 6 0.03 0.01 0.02 -0.01 -0.01 -0.14 0.00 -0.03 -0.06 4 6 0.03 -0.01 0.02 0.01 -0.01 0.14 0.00 0.03 -0.06 5 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.02 -0.03 0.00 6 6 -0.03 0.01 0.02 0.01 -0.01 -0.14 0.00 0.03 0.06 7 1 0.15 0.19 0.17 0.27 0.05 0.32 0.10 0.36 0.20 8 1 0.00 0.00 -0.26 -0.07 0.18 0.00 0.00 -0.13 0.00 9 1 0.00 0.00 -0.26 0.07 0.18 0.00 0.00 0.13 0.00 10 1 -0.01 0.25 -0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 11 1 0.15 -0.19 0.17 -0.27 0.05 -0.32 0.10 -0.36 0.20 12 1 -0.01 -0.25 -0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 13 1 -0.15 -0.19 0.17 0.27 0.05 -0.32 0.10 0.36 -0.20 14 1 0.01 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 15 1 0.01 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 16 1 -0.15 0.19 0.17 -0.27 0.05 0.32 0.10 -0.36 -0.20 19 20 21 A' A' A" Frequencies -- 1162.5771 1188.1442 1197.9629 Red. masses -- 1.2208 1.2193 1.2365 Frc consts -- 0.9721 1.0142 1.0455 IR Inten -- 31.5501 0.0000 0.0000 Raman Activ -- 2.9808 5.4484 6.9375 Depolar (P) -- 0.7500 0.1525 0.7500 Depolar (U) -- 0.8571 0.2647 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.02 -0.04 0.00 -0.07 -0.01 2 6 0.04 -0.06 0.00 0.05 -0.03 0.00 0.00 0.00 -0.01 3 6 -0.03 0.03 0.02 -0.02 -0.02 0.04 0.00 0.07 -0.01 4 6 0.03 0.03 -0.02 -0.02 0.02 0.04 0.00 0.07 0.01 5 6 -0.04 -0.06 0.00 0.05 0.03 0.00 0.00 0.00 0.01 6 6 0.03 0.03 0.02 -0.02 0.02 -0.04 0.00 -0.07 0.01 7 1 0.02 -0.35 -0.07 -0.02 -0.03 -0.06 -0.04 0.33 0.05 8 1 -0.05 0.46 0.00 -0.03 0.44 0.00 0.00 0.00 -0.02 9 1 0.05 0.46 0.00 -0.03 -0.44 0.00 0.00 0.00 0.02 10 1 0.03 0.09 0.02 -0.03 -0.38 -0.02 0.00 0.36 -0.02 11 1 -0.02 -0.35 0.07 -0.02 0.03 -0.06 0.04 0.33 -0.05 12 1 -0.03 0.09 -0.02 -0.03 0.38 -0.02 0.00 0.36 0.02 13 1 0.02 -0.35 0.07 -0.02 -0.03 0.06 0.04 -0.33 0.05 14 1 -0.03 0.09 0.02 -0.03 0.38 0.02 0.00 -0.36 0.02 15 1 0.03 0.09 -0.02 -0.03 -0.38 0.02 0.00 -0.36 -0.02 16 1 -0.02 -0.35 -0.07 -0.02 0.03 0.06 -0.04 -0.33 -0.05 22 23 24 A' A" A' Frequencies -- 1218.2536 1396.4677 1403.0191 Red. masses -- 1.2708 1.4494 2.0929 Frc consts -- 1.1112 1.6653 2.4273 IR Inten -- 20.3991 3.5274 2.1177 Raman Activ -- 3.2312 7.0325 2.6056 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.03 -0.05 0.02 -0.05 0.09 0.03 0.02 2 6 0.00 -0.02 0.00 0.00 0.00 0.10 -0.17 -0.04 0.00 3 6 0.00 0.07 -0.03 0.05 -0.02 -0.05 0.09 0.03 -0.02 4 6 0.00 0.07 0.03 0.05 0.02 -0.05 -0.09 0.03 0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.10 0.17 -0.04 0.00 6 6 0.00 0.07 -0.03 -0.05 -0.02 -0.05 -0.09 0.03 -0.02 7 1 0.09 -0.13 0.05 -0.06 -0.11 -0.08 -0.04 -0.15 -0.07 8 1 0.02 -0.15 0.00 0.00 0.00 0.50 -0.18 -0.04 0.00 9 1 -0.02 -0.15 0.00 0.00 0.00 0.50 0.18 -0.04 0.00 10 1 -0.01 -0.45 0.06 -0.05 0.23 -0.20 -0.07 0.06 -0.41 11 1 -0.09 -0.13 -0.05 -0.06 0.11 -0.08 0.04 -0.15 0.07 12 1 0.01 -0.45 -0.06 -0.05 -0.23 -0.20 0.07 0.06 0.41 13 1 0.09 -0.13 -0.05 0.06 0.11 -0.08 -0.04 -0.15 0.07 14 1 0.01 -0.45 0.06 0.05 0.23 -0.20 0.07 0.06 -0.41 15 1 -0.01 -0.45 -0.06 0.05 -0.23 -0.20 -0.07 0.06 0.41 16 1 -0.09 -0.13 0.05 0.06 -0.11 -0.08 0.04 -0.15 -0.07 25 26 27 A' A" A" Frequencies -- 1417.5595 1423.5833 1583.0114 Red. masses -- 1.8762 1.3470 1.3351 Frc consts -- 2.2213 1.6083 1.9712 IR Inten -- 0.1056 0.0000 10.4160 Raman Activ -- 9.9366 8.9299 0.0170 Depolar (P) -- 0.0502 0.7500 0.7500 Depolar (U) -- 0.0955 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 -0.02 -0.04 0.03 0.02 -0.01 2 6 -0.15 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.11 3 6 0.08 0.01 -0.01 0.06 0.02 -0.04 -0.03 -0.02 -0.01 4 6 0.08 -0.01 -0.01 -0.06 0.02 0.04 -0.03 0.02 -0.01 5 6 -0.15 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 6 6 0.08 -0.01 0.01 0.06 -0.02 0.04 0.03 -0.02 -0.01 7 1 -0.06 -0.10 -0.08 -0.06 0.01 -0.05 -0.24 -0.08 -0.19 8 1 -0.17 -0.02 0.00 0.00 0.00 0.62 0.00 0.00 -0.49 9 1 -0.17 0.02 0.00 0.00 0.00 -0.62 0.00 0.00 -0.49 10 1 0.06 -0.20 0.39 0.05 -0.02 0.19 0.03 -0.01 -0.15 11 1 -0.06 0.10 -0.08 0.06 0.01 0.05 -0.24 0.08 -0.19 12 1 0.06 0.20 0.39 -0.05 -0.02 -0.19 0.03 0.01 -0.15 13 1 -0.06 -0.10 0.08 0.06 -0.01 -0.05 0.24 0.08 -0.19 14 1 0.06 0.20 -0.39 0.05 0.02 -0.19 -0.03 -0.01 -0.15 15 1 0.06 -0.20 -0.39 -0.05 0.02 0.19 -0.03 0.01 -0.15 16 1 -0.06 0.10 0.08 -0.06 -0.01 0.05 0.24 -0.08 -0.19 28 29 30 A" A' A" Frequencies -- 1599.7382 1671.4200 1687.0126 Red. masses -- 1.1983 1.2691 1.5064 Frc consts -- 1.8068 2.0888 2.5259 IR Inten -- 0.0000 0.5741 0.0547 Raman Activ -- 9.3512 3.5304 23.4305 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.02 0.07 2 6 0.00 0.00 0.08 0.03 0.02 0.00 0.00 0.00 -0.10 3 6 -0.03 0.00 0.01 -0.04 -0.01 0.06 -0.02 0.02 0.07 4 6 0.03 0.00 -0.01 0.04 -0.01 -0.06 -0.02 -0.02 0.07 5 6 0.00 0.00 -0.08 -0.03 0.02 0.00 0.00 0.00 -0.10 6 6 -0.03 0.00 -0.01 0.04 -0.01 0.06 0.02 0.02 0.07 7 1 -0.30 -0.03 -0.19 0.33 0.03 0.16 -0.27 0.06 -0.08 8 1 0.00 0.00 -0.29 0.04 0.00 0.00 0.00 0.00 0.24 9 1 0.00 0.00 0.29 -0.04 0.00 0.00 0.00 0.00 0.24 10 1 -0.04 0.05 0.26 0.06 -0.04 -0.32 0.05 -0.09 -0.34 11 1 0.30 -0.03 0.19 -0.33 0.03 -0.16 -0.27 -0.06 -0.08 12 1 0.04 0.05 -0.26 -0.06 -0.04 0.32 0.05 0.09 -0.34 13 1 0.30 0.03 -0.19 0.33 0.03 -0.16 0.27 -0.06 -0.08 14 1 -0.04 -0.05 -0.26 -0.06 -0.04 -0.32 -0.05 -0.09 -0.34 15 1 0.04 -0.05 0.26 0.06 -0.04 0.32 -0.05 0.09 -0.34 16 1 -0.30 0.03 0.19 -0.33 0.03 0.16 0.27 0.06 -0.08 31 32 33 A' A" A' Frequencies -- 1687.1233 1747.5061 3301.9374 Red. masses -- 1.2401 2.8535 1.0714 Frc consts -- 2.0797 5.1340 6.8822 IR Inten -- 8.4506 0.0000 0.4920 Raman Activ -- 10.5293 22.3742 20.8066 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.06 0.03 0.02 0.12 0.01 0.00 0.02 2 6 0.03 0.02 0.00 0.00 0.00 -0.22 0.04 0.01 0.00 3 6 -0.04 -0.01 0.06 -0.03 -0.02 0.12 0.01 0.00 -0.02 4 6 -0.04 0.01 0.06 0.03 -0.02 -0.12 -0.01 0.00 0.02 5 6 0.03 -0.02 0.00 0.00 0.00 0.22 -0.05 0.01 0.00 6 6 -0.04 0.01 -0.06 -0.03 0.02 -0.12 -0.01 0.00 -0.02 7 1 0.33 0.01 0.16 -0.20 0.01 0.00 0.13 0.05 -0.21 8 1 0.04 0.00 0.00 0.00 0.00 0.38 -0.54 -0.09 0.00 9 1 0.04 0.00 0.00 0.00 0.00 -0.38 0.54 -0.09 0.00 10 1 -0.06 0.07 0.32 -0.08 0.01 0.30 0.18 0.00 0.01 11 1 0.33 -0.01 0.16 0.20 0.01 0.00 -0.13 0.05 0.21 12 1 -0.06 -0.07 0.32 0.08 0.01 -0.30 -0.18 0.00 -0.01 13 1 0.33 0.01 -0.16 0.20 -0.01 0.00 0.13 0.05 0.21 14 1 -0.06 -0.07 -0.32 -0.08 -0.01 -0.30 -0.18 0.00 0.01 15 1 -0.06 0.07 -0.32 0.08 -0.01 0.30 0.18 0.00 -0.01 16 1 0.33 -0.01 -0.16 -0.20 -0.01 0.00 -0.13 0.05 -0.21 34 35 36 A" A' A' Frequencies -- 3302.9164 3307.1843 3308.9522 Red. masses -- 1.0589 1.0817 1.0750 Frc consts -- 6.8064 6.9704 6.9346 IR Inten -- 0.0000 27.4336 31.0224 Raman Activ -- 26.9194 77.9013 1.9974 Depolar (P) -- 0.7500 0.6980 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 3 6 -0.02 0.00 0.03 0.00 0.00 0.01 0.02 0.00 -0.02 4 6 0.02 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 0.02 5 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 6 6 -0.02 0.00 -0.03 0.00 0.00 -0.01 -0.02 0.00 -0.02 7 1 0.16 0.05 -0.26 -0.09 -0.03 0.15 0.10 0.03 -0.17 8 1 0.00 0.00 0.00 0.64 0.11 0.00 0.40 0.07 0.00 9 1 0.00 0.00 0.00 0.64 -0.11 0.00 -0.40 0.07 0.00 10 1 0.39 0.00 0.02 0.06 0.00 0.00 0.35 0.00 0.02 11 1 -0.16 0.05 0.26 -0.09 0.03 0.15 -0.10 0.03 0.17 12 1 -0.39 0.00 -0.02 0.06 0.00 0.00 -0.35 0.00 -0.02 13 1 -0.16 -0.05 -0.26 -0.09 -0.03 -0.15 0.10 0.03 0.17 14 1 0.39 0.00 -0.02 0.06 0.00 0.00 -0.35 0.00 0.02 15 1 -0.39 0.00 0.02 0.06 0.00 0.00 0.35 0.00 -0.02 16 1 0.16 -0.05 0.26 -0.09 0.03 -0.15 -0.10 0.03 -0.17 37 38 39 A" A' A" Frequencies -- 3317.5351 3324.6476 3379.8630 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8457 6.9312 7.5049 IR Inten -- 30.9065 1.1436 0.0000 Raman Activ -- 0.2714 361.5428 23.4412 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.02 0.00 -0.03 0.04 0.01 -0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.03 -0.02 0.00 0.03 -0.04 -0.01 -0.03 4 6 -0.02 -0.01 0.03 -0.02 0.00 0.03 0.04 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.03 -0.02 0.00 -0.03 -0.04 0.01 0.03 7 1 0.17 0.06 -0.29 -0.15 -0.05 0.26 -0.19 -0.07 0.34 8 1 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.04 0.00 0.00 0.00 0.00 10 1 -0.36 0.00 -0.02 0.36 0.00 0.02 0.30 0.00 0.03 11 1 0.17 -0.06 -0.29 -0.15 0.05 0.26 0.19 -0.07 -0.34 12 1 -0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 0.00 -0.03 13 1 -0.17 -0.06 -0.29 -0.15 -0.05 -0.26 0.19 0.07 0.34 14 1 0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 0.00 -0.03 15 1 0.36 0.00 -0.02 0.36 0.00 -0.02 -0.30 0.00 0.03 16 1 -0.17 0.06 -0.29 -0.15 0.05 -0.26 -0.19 0.07 -0.34 40 41 42 A' A" A' Frequencies -- 3383.9510 3396.8986 3403.7112 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5734 7.6032 IR Inten -- 1.5693 12.5447 40.0634 Raman Activ -- 36.0270 92.1236 97.7664 Depolar (P) -- 0.7500 0.7500 0.6039 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.04 -0.01 0.02 0.04 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.01 -0.03 0.04 0.01 0.02 0.04 0.00 0.02 4 6 0.04 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 -0.02 7 1 0.18 0.07 -0.33 0.17 0.07 -0.31 -0.17 -0.06 0.30 8 1 0.15 0.03 0.00 0.00 0.00 0.00 -0.13 -0.02 0.00 9 1 -0.15 0.03 0.00 0.00 0.00 0.00 -0.13 0.02 0.00 10 1 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 0.00 -0.03 11 1 -0.18 0.07 0.33 0.17 -0.07 -0.31 -0.17 0.06 0.30 12 1 0.30 0.00 0.03 0.34 0.00 0.03 -0.34 0.00 -0.03 13 1 0.18 0.07 0.33 -0.17 -0.07 -0.31 -0.17 -0.06 -0.30 14 1 0.30 0.00 -0.03 -0.34 0.00 0.03 -0.34 0.00 0.03 15 1 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 0.00 0.03 16 1 -0.18 0.07 -0.33 -0.17 0.07 -0.31 -0.17 0.06 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 398.00372 480.21421 758.32920 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18036 0.11422 Rotational constants (GHZ): 4.53448 3.75820 2.37989 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.9 (Joules/Mol) 95.29969 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.58 549.44 568.54 635.64 660.75 (Kelvin) 661.53 710.95 1235.18 1244.86 1254.77 1274.83 1411.65 1561.20 1591.03 1610.22 1627.36 1669.77 1672.69 1709.47 1723.60 1752.79 2009.20 2018.63 2039.55 2048.22 2277.60 2301.66 2404.80 2427.23 2427.39 2514.27 4750.75 4752.15 4758.29 4760.84 4773.19 4783.42 4862.86 4868.74 4887.37 4897.18 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157499 Thermal correction to Enthalpy= 0.158443 Thermal correction to Gibbs Free Energy= 0.123024 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445303 Sum of electronic and thermal Enthalpies= -231.444359 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.832 21.562 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.055 15.601 8.941 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258722D-56 -56.587167 -130.296766 Total V=0 0.185314D+14 13.267908 30.550488 Vib (Bot) 0.649531D-69 -69.187400 -159.309877 Vib (Bot) 1 0.130280D+01 0.114878 0.264516 Vib (Bot) 2 0.472835D+00 -0.325290 -0.749009 Vib (Bot) 3 0.452646D+00 -0.344241 -0.792644 Vib (Bot) 4 0.390738D+00 -0.408115 -0.939719 Vib (Bot) 5 0.370598D+00 -0.431096 -0.992636 Vib (Bot) 6 0.369994D+00 -0.431805 -0.994268 Vib (Bot) 7 0.334332D+00 -0.475822 -1.095620 Vib (V=0) 0.465238D+01 0.667675 1.537378 Vib (V=0) 1 0.189545D+01 0.277713 0.639458 Vib (V=0) 2 0.118817D+01 0.074877 0.172411 Vib (V=0) 3 0.117445D+01 0.069836 0.160804 Vib (V=0) 4 0.113457D+01 0.054830 0.126252 Vib (V=0) 5 0.112237D+01 0.050136 0.115442 Vib (V=0) 6 0.112201D+01 0.049996 0.115121 Vib (V=0) 7 0.110148D+01 0.041977 0.096655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136281D+06 5.134436 11.822477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059376 -0.000042433 -0.000009556 2 6 -0.000002600 0.000035289 -0.000000898 3 6 0.000004212 -0.000047677 -0.000055916 4 6 -0.000060778 -0.000015527 0.000021728 5 6 0.000003339 0.000031867 -0.000007577 6 6 -0.000009483 -0.000010651 0.000064837 7 1 -0.000014551 0.000012573 0.000026753 8 1 0.000003046 0.000013045 -0.000005100 9 1 0.000000214 0.000013795 -0.000001815 10 1 0.000010167 0.000000125 -0.000001989 11 1 0.000024857 -0.000002815 -0.000019277 12 1 0.000001202 0.000003196 0.000008754 13 1 -0.000025193 0.000011561 0.000017809 14 1 -0.000009132 0.000002214 0.000000069 15 1 0.000000248 -0.000000818 -0.000010325 16 1 0.000015075 -0.000003745 -0.000027497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064837 RMS 0.000023692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052722 RMS 0.000014538 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07799 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01702 0.03078 0.03118 0.03762 0.03992 Eigenvalues --- 0.04919 0.04995 0.05482 0.05884 0.06442 Eigenvalues --- 0.06455 0.06619 0.06644 0.06910 0.07534 Eigenvalues --- 0.08517 0.08736 0.10146 0.13070 0.13195 Eigenvalues --- 0.14246 0.16300 0.22095 0.38553 0.38608 Eigenvalues --- 0.38960 0.39090 0.39276 0.39611 0.39769 Eigenvalues --- 0.39804 0.39883 0.40186 0.40265 0.48013 Eigenvalues --- 0.48496 0.577701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14997 0.00161 0.00365 -0.14997 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00161 -0.00365 -0.14997 -0.00365 R11 R12 R13 R14 R15 1 -0.00161 0.14997 0.00000 0.00365 0.00161 R16 A1 A2 A3 A4 1 -0.55520 -0.04020 -0.04809 -0.01231 0.00000 A5 A6 A7 A8 A9 1 -0.01822 0.01822 -0.09565 0.04020 0.04809 A10 A11 A12 A13 A14 1 -0.00086 -0.10162 0.01231 -0.09563 -0.10164 A15 A16 A17 A18 A19 1 -0.00086 0.04809 0.04021 0.01232 0.00000 A20 A21 A22 A23 A24 1 0.01821 -0.01821 -0.04809 -0.04021 -0.01232 A25 A26 A27 A28 A29 1 0.09565 0.00086 0.10162 0.09563 0.10164 A30 D1 D2 D3 D4 1 0.00086 0.09742 0.09372 -0.11373 -0.11743 D5 D6 D7 D8 D9 1 0.04827 0.09742 -0.11373 0.04456 0.09372 D10 D11 D12 D13 D14 1 -0.11743 0.00001 0.00482 -0.00581 0.00581 D15 D16 D17 D18 D19 1 0.01062 0.00000 -0.00481 0.00000 -0.01062 D20 D21 D22 D23 D24 1 -0.04826 -0.04456 0.11375 0.11745 -0.09740 D25 D26 D27 D28 D29 1 -0.09369 0.11375 -0.09740 0.11745 -0.09369 D30 D31 D32 D33 D34 1 0.04827 0.04456 0.00001 0.00482 -0.00581 D35 D36 D37 D38 D39 1 0.00581 0.01062 0.00000 -0.00481 0.00000 D40 D41 D42 1 -0.01062 -0.04826 -0.04456 Angle between quadratic step and forces= 54.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021947 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00005 0.00000 -0.00003 -0.00003 2.61055 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R4 2.61059 -0.00005 0.00000 -0.00003 -0.00003 2.61055 R5 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R6 4.04479 -0.00001 0.00000 -0.00081 -0.00081 4.04398 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61059 -0.00005 0.00000 -0.00004 -0.00004 2.61055 R10 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61059 -0.00005 0.00000 -0.00004 -0.00004 2.61055 R13 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R14 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04479 -0.00001 0.00000 -0.00081 -0.00081 4.04398 A1 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A2 2.07456 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A3 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A4 2.12390 -0.00001 0.00000 -0.00011 -0.00011 2.12379 A5 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A6 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A7 1.80420 0.00001 0.00000 0.00021 0.00021 1.80442 A8 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A9 2.07456 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A10 1.76352 0.00002 0.00000 0.00054 0.00054 1.76406 A11 1.59512 0.00000 0.00000 0.00001 0.00001 1.59512 A12 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A13 1.80427 0.00000 0.00000 0.00015 0.00015 1.80442 A14 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A15 1.76356 0.00002 0.00000 0.00050 0.00050 1.76406 A16 2.07456 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A17 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A18 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A19 2.12388 -0.00001 0.00000 -0.00009 -0.00009 2.12379 A20 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A21 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A22 2.07456 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A23 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A24 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A25 1.80420 0.00001 0.00000 0.00021 0.00021 1.80442 A26 1.76352 0.00002 0.00000 0.00054 0.00054 1.76406 A27 1.59512 0.00000 0.00000 0.00001 0.00001 1.59512 A28 1.80427 0.00000 0.00000 0.00015 0.00015 1.80442 A29 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A30 1.76356 0.00002 0.00000 0.00050 0.00050 1.76406 D1 3.07157 0.00002 0.00000 0.00038 0.00038 3.07194 D2 0.30328 0.00002 0.00000 0.00051 0.00051 0.30379 D3 -0.60053 -0.00001 0.00000 -0.00046 -0.00046 -0.60100 D4 2.91437 -0.00001 0.00000 -0.00033 -0.00033 2.91403 D5 -1.13053 0.00001 0.00000 0.00039 0.00039 -1.13015 D6 -3.07157 -0.00002 0.00000 -0.00038 -0.00038 -3.07194 D7 0.60053 0.00001 0.00000 0.00046 0.00046 0.60100 D8 1.63775 0.00001 0.00000 0.00026 0.00026 1.63801 D9 -0.30328 -0.00002 0.00000 -0.00051 -0.00051 -0.30379 D10 -2.91437 0.00001 0.00000 0.00033 0.00033 -2.91403 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 2.09685 -0.00001 0.00000 -0.00016 -0.00016 2.09669 D13 -2.17052 0.00000 0.00000 -0.00018 -0.00018 -2.17070 D14 2.17054 0.00000 0.00000 0.00016 0.00016 2.17070 D15 -2.01582 0.00000 0.00000 0.00002 0.00002 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09682 0.00001 0.00000 0.00013 0.00013 -2.09669 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 2.01583 0.00000 0.00000 -0.00003 -0.00003 2.01580 D20 1.13041 -0.00001 0.00000 -0.00026 -0.00026 1.13015 D21 -1.63784 -0.00001 0.00000 -0.00017 -0.00017 -1.63801 D22 -0.60061 -0.00001 0.00000 -0.00038 -0.00038 -0.60100 D23 2.91433 -0.00001 0.00000 -0.00029 -0.00029 2.91403 D24 3.07152 0.00002 0.00000 0.00042 0.00042 3.07194 D25 0.30328 0.00002 0.00000 0.00051 0.00051 0.30379 D26 0.60061 0.00001 0.00000 0.00038 0.00038 0.60100 D27 -3.07152 -0.00002 0.00000 -0.00042 -0.00042 -3.07194 D28 -2.91433 0.00001 0.00000 0.00029 0.00029 -2.91403 D29 -0.30328 -0.00002 0.00000 -0.00051 -0.00051 -0.30379 D30 1.13053 -0.00001 0.00000 -0.00039 -0.00039 1.13015 D31 -1.63775 -0.00001 0.00000 -0.00026 -0.00026 -1.63801 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -2.09685 0.00001 0.00000 0.00016 0.00016 -2.09669 D34 2.17052 0.00000 0.00000 0.00018 0.00018 2.17070 D35 -2.17054 0.00000 0.00000 -0.00016 -0.00016 -2.17070 D36 2.01582 0.00000 0.00000 -0.00002 -0.00002 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09682 -0.00001 0.00000 -0.00013 -0.00013 2.09669 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 -2.01583 0.00000 0.00000 0.00003 0.00003 -2.01580 D41 -1.13041 0.00001 0.00000 0.00026 0.00026 -1.13015 D42 1.63784 0.00001 0.00000 0.00017 0.00017 1.63801 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.012677D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1404 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1404 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6461 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8638 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6903 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4485 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4485 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3732 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6461 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8638 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0424 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3935 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6917 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.377 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3895 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0444 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8637 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6451 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6917 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6895 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4486 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4486 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8637 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6451 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6917 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3732 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0424 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3935 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.377 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3895 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0444 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9877 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3768 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.408 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.981 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7749 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9877 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.408 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8361 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3768 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.981 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0013 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1406 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3615 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3628 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4979 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1387 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0007 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4985 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7678 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8411 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4126 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9785 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9854 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3765 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4126 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9854 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9785 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3765 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7749 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8361 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0013 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1406 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3615 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3628 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4979 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1387 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0007 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4985 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7678 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Boat_TS_qst2||0,1|C,-2 .6029922015,-0.0033560856,-0.7884603577|C,-1.954977161,-0.3996522494,0 .3654303518|C,-0.7606734867,0.1717774732,0.7598219301|C,0.5979693215,- 0.3998075489,-0.7921924302|C,-0.1906319415,-1.141880925,-1.6500270958| C,-1.2443449686,-0.5749406871,-2.3404709995|H,-3.4956992577,-0.5136186 117,-1.0983452649|H,-2.1933428344,-1.3726855572,0.7591287955|H,-0.2043 058832,-2.2094232554,-1.5130015366|H,-1.1576887123,0.4421586718,-2.675 120924|H,-1.8758901764,-1.1950692445,-2.9486784895|H,-2.5494443076,1.0 276773638,-1.0852708276|H,-0.2523013598,-0.2052963806,1.6274021735|H,- 0.5930006132,1.213659813,0.5589219469|H,0.7987697518,0.628142525,-1.03 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Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:27:58 2011.