Entering Link 1 = C:\G03W\l1.exe PID= 676. 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 12-Nov-2010 ****************************************** %chk=chair_ts_exercise_e_bis.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # 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; ----------------------- chair_ts_exercise_e_bis ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 14 D12 0 H 4 B15 3 A14 14 D13 0 Variables: B1 1.33349 B2 1.50413 B3 1.54808 B4 1.50413 B5 1.33349 B6 1.08683 B7 1.09187 B8 1.09187 B9 1.08849 B10 1.08683 B11 1.08849 B12 1.09974 B13 1.09799 B14 1.09799 B15 1.09974 A1 125.29253 A2 100. A3 100. A4 125.29253 A5 121.86854 A6 115.73014 A7 115.73014 A8 121.64778 A9 121.86854 A10 121.64778 A11 112.91158 A12 113.05595 A13 112.91939 A14 111.4189 D1 -118.60022 D2 0. D3 118.60022 D4 179.58408 D5 60.62125 D6 -60.62125 D7 0.70291 D8 -179.58408 D9 -0.70291 D10 122.90339 D11 1.71933 D12 0. D13 119.99011 ------------------- chair_ts_exercise_e ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 1 D5 0 H 4 B8 1 A7 2 D6 0 H 6 B9 5 A8 4 D7 0 H 1 B10 10 A9 3 D8 0 H 1 B11 10 A10 5 D9 0 H 3 B12 1 A11 10 D10 0 H 1 B13 10 A12 13 D11 0 H 1 B14 10 A13 3 D12 0 H 3 B15 13 A14 14 D13 0 Variables: B1 1.50413 B2 1.33349 B3 3.40093 B4 1.33349 B5 1.50413 B6 1.09974 B7 1.09187 B8 2.09306 B9 1.09799 B10 2.20214 B11 1.09799 B12 1.08683 B13 2.78995 B14 3.77557 B15 3.67722 A1 125.29253 A2 60.19633 A3 29.72279 A4 125.29253 A5 112.91158 A6 118.97289 A7 50.38384 A8 113.05595 A9 46.98237 A10 85.81245 A11 151.00289 A12 107.35117 A13 40.07948 A14 81.02263 D1 99.70658 D2 87.02057 D3 98.59134 D4 -122.90339 D5 179.19832 D6 58.64275 D7 1.71933 D8 -127.78457 D9 139.43148 D10 -96.36106 D11 33.2115 D12 -19.68035 D13 119.55248 Iteration 1 RMS(Cart)= 0.09357449 RMS(Int)= 0.24287578 Iteration 2 RMS(Cart)= 0.05382876 RMS(Int)= 0.18004798 Iteration 3 RMS(Cart)= 0.05563315 RMS(Int)= 0.12694259 Iteration 4 RMS(Cart)= 0.06148440 RMS(Int)= 0.08229994 Iteration 5 RMS(Cart)= 0.05330048 RMS(Int)= 0.04488087 Iteration 6 RMS(Cart)= 0.04585194 RMS(Int)= 0.01936705 Iteration 7 RMS(Cart)= 0.00999923 RMS(Int)= 0.01788402 Iteration 8 RMS(Cart)= 0.00007462 RMS(Int)= 0.01788392 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4562 1.5481 3.3642 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4562 3.3642 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8726 121.8685 112.9116 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3408 121.6478 113.056 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0665 116.4831 106.6412 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2457 125.2925 125.2925 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3751 118.9729 115.7301 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3751 115.7301 118.9729 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.683 100.0 60.9805 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8726 112.9116 121.8685 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3408 113.056 121.6478 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7846 111.4189 98.0395 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0725 112.9194 112.0095 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0665 106.6412 116.4831 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.683 100.0 60.9805 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0725 112.9194 112.0095 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7846 111.4189 98.0395 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3408 113.056 121.6478 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8726 112.9116 121.8685 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0665 106.6412 116.4831 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2457 125.2925 125.2925 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3751 115.7301 118.9729 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3751 118.9729 115.7301 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3408 121.6478 113.056 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8726 121.8685 112.9116 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0665 116.4831 106.6412 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.683 60.9805 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7846 98.0395 111.4189 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0725 112.0095 112.9194 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.683 60.9805 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0725 112.0095 112.9194 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7846 98.0395 111.4189 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.9713 179.5841 -122.9034 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7902 0.3858 57.8752 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6882 -0.7029 -1.7193 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0733 -179.9012 179.0592 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4704 -118.6002 -98.5913 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.9713 122.9034 -179.5841 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6882 1.7193 0.7029 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.7681 60.6212 80.607 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7902 -57.8752 -0.3858 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0733 -179.0592 179.9012 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9887 120.4184 115.021 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6804 -119.5915 -122.1008 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6804 119.5915 122.1008 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3309 -119.9901 -122.8782 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9887 -120.4184 -115.021 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3309 119.9901 122.8782 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4704 118.6002 98.5913 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7681 -60.6212 -80.607 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6882 -1.7193 -0.7029 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0733 179.0592 -179.9012 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.9713 -122.9034 179.5841 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7902 57.8752 0.3858 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6882 0.7029 1.7193 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.9713 -179.5841 122.9034 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0733 179.9012 -179.0592 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7902 -0.3858 -57.8752 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4704 98.5913 118.6002 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7681 -80.607 -60.6212 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9887 -115.021 -120.4184 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6804 122.1008 119.5915 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6804 -122.1008 -119.5915 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3309 122.8782 119.9901 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9887 115.021 120.4184 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3309 -122.8782 -119.9901 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4704 -98.5913 -118.6002 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.7681 80.607 60.6212 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 -0.063189 -0.465928 0.088478 2 6 0 0.057979 -0.000919 1.423432 3 6 0 1.264775 0.425794 2.035460 4 6 0 0.943925 -1.697901 3.226957 5 6 0 -0.202859 -1.727396 2.392070 6 6 0 -0.384039 -2.589623 1.279974 7 1 0 -0.995075 -0.336262 -0.468345 8 1 0 -0.848140 0.019077 2.032304 9 1 0 -1.005402 -1.021832 2.616305 10 1 0 0.392637 -3.319175 1.035642 11 1 0 -1.383984 -2.910435 0.975892 12 1 0 0.820818 -0.485061 -0.554434 13 1 0 1.255654 1.175093 2.831541 14 1 0 2.188466 0.433308 1.450730 15 1 0 1.760285 -2.400806 3.040806 16 1 0 0.866745 -1.399081 4.275778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418809 0.000000 3 C 2.519801 1.418809 0.000000 4 C 3.518819 2.630085 2.456154 0.000000 5 C 2.630085 1.996752 2.630085 1.418809 0.000000 6 C 2.456154 2.630085 3.518819 2.519801 1.418809 7 H 1.093287 2.190936 3.457845 4.389651 3.277931 8 H 2.151706 1.091869 2.151706 2.754397 1.896309 9 H 2.754397 1.896309 2.754397 2.151706 1.091869 10 H 3.040710 3.357559 3.973041 2.781063 2.174459 11 H 2.916783 3.277931 4.389651 3.457845 2.190935 12 H 1.093239 2.174459 2.781063 3.973041 3.357559 13 H 3.457845 2.190935 1.093287 2.916783 3.277931 14 H 2.781062 2.174459 1.093239 3.040710 3.357559 15 H 3.973041 3.357559 3.040710 1.093239 2.174459 16 H 4.389651 3.277931 2.916783 1.093287 2.190935 6 7 8 9 10 6 C 0.000000 7 H 2.916783 0.000000 8 H 2.754397 2.530040 0.000000 9 H 2.151706 3.159933 1.203859 0.000000 10 H 1.093239 3.617388 3.698214 3.119422 0.000000 11 H 1.093287 2.977153 3.159933 2.530040 1.824013 12 H 3.040710 1.824013 3.119422 3.698214 3.277786 13 H 4.389651 4.270740 2.530040 3.159933 4.916146 14 H 3.973041 3.796053 3.119422 3.698214 4.180721 15 H 2.781062 4.916146 3.698214 3.119422 2.595101 16 H 3.457845 5.206021 3.159933 2.530040 3.796053 11 12 13 14 15 11 H 0.000000 12 H 3.617388 0.000000 13 H 5.206021 3.796053 0.000000 14 H 4.916146 2.595101 1.824013 0.000000 15 H 3.796053 4.180721 3.617388 3.277786 0.000000 16 H 4.270740 4.916146 2.977153 3.617388 1.824013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259901 1.228077 0.194294 2 6 0 0.000000 0.998376 -0.416367 3 6 0 -1.259901 1.228077 0.194294 4 6 0 -1.259901 -1.228077 0.194294 5 6 0 0.000000 -0.998376 -0.416367 6 6 0 1.259901 -1.228077 0.194294 7 1 0 2.135370 1.488577 -0.406513 8 1 0 0.000000 0.601930 -1.433720 9 1 0 0.000000 -0.601930 -1.433720 10 1 0 1.297550 -1.638893 1.206709 11 1 0 2.135370 -1.488577 -0.406513 12 1 0 1.297550 1.638893 1.206709 13 1 0 -2.135370 1.488577 -0.406513 14 1 0 -1.297550 1.638893 1.206709 15 1 0 -1.297550 -1.638893 1.206709 16 1 0 -2.135370 -1.488577 -0.406513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2824034 3.7868465 2.3164733 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.4699129105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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= 4895732. SCF Done: E(RHF) = -231.414770047 A.U. after 11 cycles Convg = 0.4795D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17903 -11.17801 -11.17689 -11.17651 -11.17600 Alpha occ. eigenvalues -- -11.17573 -1.10855 -1.01522 -0.92282 -0.87827 Alpha occ. eigenvalues -- -0.82532 -0.70972 -0.66420 -0.60744 -0.60207 Alpha occ. eigenvalues -- -0.56710 -0.53997 -0.53475 -0.51166 -0.48761 Alpha occ. eigenvalues -- -0.44059 -0.26326 -0.25380 Alpha virt. eigenvalues -- 0.09385 0.11095 0.23668 0.29295 0.30369 Alpha virt. eigenvalues -- 0.31649 0.34691 0.34782 0.35827 0.35950 Alpha virt. eigenvalues -- 0.36746 0.39196 0.49043 0.50457 0.54147 Alpha virt. eigenvalues -- 0.58125 0.62197 0.83045 0.86461 0.94829 Alpha virt. eigenvalues -- 0.97387 0.97810 1.02933 1.04011 1.04058 Alpha virt. eigenvalues -- 1.04532 1.04761 1.10761 1.14801 1.21612 Alpha virt. eigenvalues -- 1.24731 1.24815 1.25177 1.30223 1.30916 Alpha virt. eigenvalues -- 1.34837 1.34969 1.35671 1.35680 1.36932 Alpha virt. eigenvalues -- 1.43302 1.45595 1.59664 1.61475 1.76033 Alpha virt. eigenvalues -- 1.76561 1.76803 2.05920 2.11115 2.31735 Alpha virt. eigenvalues -- 2.94982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257717 0.466055 -0.071094 -0.003837 -0.054589 0.034727 2 C 0.466055 5.855340 0.466055 -0.054589 -0.509270 -0.054589 3 C -0.071094 0.466055 5.257717 0.034727 -0.054589 -0.003837 4 C -0.003837 -0.054589 0.034727 5.257717 0.466055 -0.071094 5 C -0.054589 -0.509270 -0.054589 0.466055 5.855340 0.466055 6 C 0.034727 -0.054589 -0.003837 -0.071094 0.466055 5.257717 7 H 0.389076 -0.047374 0.001846 -0.000017 0.000636 -0.001276 8 H -0.045241 0.424447 -0.045241 0.002276 -0.053879 0.002276 9 H 0.002276 -0.053879 0.002276 -0.045241 0.424447 -0.045241 10 H -0.000569 0.001055 0.000114 0.000241 -0.052112 0.392775 11 H -0.001276 0.000636 -0.000017 0.001846 -0.047374 0.389076 12 H 0.392775 -0.052112 0.000241 0.000114 0.001055 -0.000569 13 H 0.001846 -0.047374 0.389076 -0.001276 0.000636 -0.000017 14 H 0.000241 -0.052112 0.392775 -0.000569 0.001055 0.000114 15 H 0.000114 0.001055 -0.000569 0.392775 -0.052112 0.000241 16 H -0.000017 0.000636 -0.001276 0.389076 -0.047374 0.001846 7 8 9 10 11 12 1 C 0.389076 -0.045241 0.002276 -0.000569 -0.001276 0.392775 2 C -0.047374 0.424447 -0.053879 0.001055 0.000636 -0.052112 3 C 0.001846 -0.045241 0.002276 0.000114 -0.000017 0.000241 4 C -0.000017 0.002276 -0.045241 0.000241 0.001846 0.000114 5 C 0.000636 -0.053879 0.424447 -0.052112 -0.047374 0.001055 6 C -0.001276 0.002276 -0.045241 0.392775 0.389076 -0.000569 7 H 0.470743 -0.001334 0.000146 0.000008 -0.000104 -0.026055 8 H -0.001334 0.505239 -0.030935 -0.000107 0.000146 0.002070 9 H 0.000146 -0.030935 0.505239 0.002070 -0.001334 -0.000107 10 H 0.000008 -0.000107 0.002070 0.474443 -0.026055 -0.000151 11 H -0.000104 0.000146 -0.001334 -0.026055 0.470743 0.000008 12 H -0.026055 0.002070 -0.000107 -0.000151 0.000008 0.474443 13 H -0.000048 -0.001334 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002070 -0.000107 -0.000015 0.000001 0.001593 15 H 0.000001 -0.000107 0.002070 0.001593 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001334 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001846 0.000241 0.000114 -0.000017 2 C -0.047374 -0.052112 0.001055 0.000636 3 C 0.389076 0.392775 -0.000569 -0.001276 4 C -0.001276 -0.000569 0.392775 0.389076 5 C 0.000636 0.001055 -0.052112 -0.047374 6 C -0.000017 0.000114 0.000241 0.001846 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001334 0.002070 -0.000107 0.000146 9 H 0.000146 -0.000107 0.002070 -0.001334 10 H 0.000001 -0.000015 0.001593 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001593 -0.000015 0.000001 13 H 0.470743 -0.026055 0.000008 -0.000104 14 H -0.026055 0.474443 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474443 -0.026055 16 H -0.000104 0.000008 -0.026055 0.470743 Mulliken atomic charges: 1 1 C -0.368204 2 C -0.343981 3 C -0.368204 4 C -0.368204 5 C -0.343981 6 C -0.368204 7 H 0.213744 8 H 0.239507 9 H 0.239507 10 H 0.206697 11 H 0.213744 12 H 0.206697 13 H 0.213744 14 H 0.206697 15 H 0.206697 16 H 0.213744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052237 2 C -0.104475 3 C 0.052237 4 C 0.052237 5 C -0.104475 6 C 0.052237 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): = 605.1572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3799 Tot= 0.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0304 YY= -42.7947 ZZ= -36.9836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9058 YY= -3.8585 ZZ= 1.9527 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2376 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4579 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7442 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5556 YYYY= -427.7583 ZZZZ= -91.5173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0239 XXZZ= -72.5060 YYZZ= -77.0159 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264699129105D+02 E-N=-9.905997216982D+02 KE= 2.308193967616D+02 Symmetry A1 KE= 7.409964382225D+01 Symmetry A2 KE= 3.948607090261D+01 Symmetry B1 KE= 4.080031031910D+01 Symmetry B2 KE= 7.643337171760D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011455695 0.027295453 0.029939067 2 6 0.038891105 0.135125781 -0.088414060 3 6 -0.029471885 -0.000187225 -0.030066516 4 6 -0.032234380 -0.018472066 -0.019807828 5 6 -0.004166547 -0.149871095 0.071483112 6 6 0.008693200 0.009010613 0.040197756 7 1 0.005746122 -0.013920887 0.015620375 8 1 0.024023026 0.060560019 -0.044121825 9 1 0.003930713 -0.072430196 0.030492183 10 1 -0.004747836 0.014389048 0.001376098 11 1 0.010674450 0.018699520 -0.002681267 12 1 -0.007661856 -0.004898734 0.012197487 13 1 -0.004974675 -0.021119852 -0.000097820 14 1 -0.011512403 -0.007484358 0.006552044 15 1 -0.008598383 0.011803424 -0.004269344 16 1 -0.000046347 0.011500554 -0.018399462 ------------------------------------------------------------------- Cartesian Forces: Max 0.149871095 RMS 0.040171359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101411952 RMS 0.036799879 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 --- 0.05061 0.01779 0.01840 0.01840 0.03199 Eigenvalues --- 0.03253 0.03710 0.03855 0.04984 0.04984 Eigenvalues --- 0.05024 0.00732 0.05111 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10055 0.10185 0.12551 0.15994 Eigenvalues --- 0.15999 0.17460 0.21946 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38209 0.40621 Eigenvalues --- 0.41941 0.426401000.000001000.000001000.00000 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 0.05450 0.00410 0.00302 -0.05450 0.00000 R6 R7 R8 R9 R10 1 0.57851 -0.00410 -0.00302 -0.05450 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05450 0.00000 0.00302 0.00410 R16 A1 A2 A3 A4 1 -0.57851 -0.02570 -0.02431 -0.02794 0.00000 A5 A6 A7 A8 A9 1 -0.00947 0.00947 -0.11266 0.02570 0.02431 A10 A11 A12 A13 A14 1 -0.03997 0.00015 0.02794 -0.11266 0.00015 A15 A16 A17 A18 A19 1 -0.03997 0.02431 0.02570 0.02794 0.00000 A20 A21 A22 A23 A24 1 0.00947 -0.00947 -0.02431 -0.02570 -0.02794 A25 A26 A27 A28 A29 1 0.11266 0.03997 -0.00015 0.11266 -0.00015 A30 D1 D2 D3 D4 1 0.03997 0.16845 0.16839 -0.00440 -0.00446 D5 D6 D7 D8 D9 1 0.05534 0.16845 -0.00440 0.05527 0.16839 D10 D11 D12 D13 D14 1 -0.00446 0.00000 -0.01566 -0.00717 0.00717 D15 D16 D17 D18 D19 1 -0.00849 0.00000 0.01566 0.00000 0.00849 D20 D21 D22 D23 D24 1 -0.05534 -0.05527 0.00440 0.00446 -0.16845 D25 D26 D27 D28 D29 1 -0.16839 0.00440 -0.16845 0.00446 -0.16839 D30 D31 D32 D33 D34 1 0.05534 0.05527 0.00000 -0.01566 -0.00717 D35 D36 D37 D38 D39 1 0.00717 -0.00849 0.00000 0.01566 0.00000 D40 D41 D42 1 0.00849 -0.05534 -0.05527 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05450 0.05450 0.00000 0.05061 2 R2 0.00410 0.00410 0.00000 0.01779 3 R3 0.00302 0.00302 -0.03470 0.01840 4 R4 -0.05450 -0.05450 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07034 0.03199 6 R6 0.57851 0.57851 0.00000 0.03253 7 R7 -0.00410 -0.00410 0.00000 0.03710 8 R8 -0.00302 -0.00302 0.07171 0.03855 9 R9 -0.05450 -0.05450 0.00000 0.04984 10 R10 -0.00302 -0.00302 0.00831 0.04984 11 R11 -0.00410 -0.00410 0.00000 0.05024 12 R12 0.05450 0.05450 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05111 14 R14 0.00302 0.00302 0.00000 0.06021 15 R15 0.00410 0.00410 0.00000 0.07401 16 R16 -0.57851 -0.57851 0.00409 0.07568 17 A1 -0.02570 -0.02570 0.00000 0.07667 18 A2 -0.02431 -0.02431 0.00000 0.08141 19 A3 -0.02794 -0.02794 -0.00664 0.08359 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.00947 -0.00947 0.00000 0.08823 22 A6 0.00947 0.00947 0.00000 0.10055 23 A7 -0.11266 -0.11266 -0.08488 0.10185 24 A8 0.02570 0.02570 0.00000 0.12551 25 A9 0.02431 0.02431 0.00000 0.15994 26 A10 -0.03997 -0.03997 0.00000 0.15999 27 A11 0.00015 0.00015 0.00000 0.17460 28 A12 0.02794 0.02794 0.06562 0.21946 29 A13 -0.11266 -0.11266 0.00000 0.34433 30 A14 0.00015 0.00015 -0.00772 0.34436 31 A15 -0.03997 -0.03997 -0.00879 0.34436 32 A16 0.02431 0.02431 -0.00858 0.34436 33 A17 0.02570 0.02570 0.00000 0.34440 34 A18 0.02794 0.02794 -0.00364 0.34441 35 A19 0.00000 0.00000 -0.00592 0.34441 36 A20 0.00947 0.00947 -0.01132 0.34441 37 A21 -0.00947 -0.00947 -0.02192 0.34598 38 A22 -0.02431 -0.02431 -0.02151 0.34598 39 A23 -0.02570 -0.02570 0.00000 0.38209 40 A24 -0.02794 -0.02794 0.00000 0.40621 41 A25 0.11266 0.11266 0.00000 0.41941 42 A26 0.03997 0.03997 -0.07435 0.42640 43 A27 -0.00015 -0.00015 0.000001000.00000 44 A28 0.11266 0.11266 0.000001000.00000 45 A29 -0.00015 -0.00015 0.000001000.00000 46 A30 0.03997 0.03997 0.000001000.00000 47 D1 0.16845 0.16845 0.000001000.00000 48 D2 0.16839 0.16839 0.000001000.00000 49 D3 -0.00440 -0.00440 0.000001000.00000 50 D4 -0.00446 -0.00446 0.000001000.00000 51 D5 0.05534 0.05534 0.000001000.00000 52 D6 0.16845 0.16845 0.000001000.00000 53 D7 -0.00440 -0.00440 0.000001000.00000 54 D8 0.05527 0.05527 0.000001000.00000 55 D9 0.16839 0.16839 0.000001000.00000 56 D10 -0.00446 -0.00446 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01566 -0.01566 0.000001000.00000 59 D13 -0.00717 -0.00717 0.000001000.00000 60 D14 0.00717 0.00717 0.000001000.00000 61 D15 -0.00849 -0.00849 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01566 0.01566 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00849 0.00849 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05527 -0.05527 0.000001000.00000 68 D22 0.00440 0.00440 0.000001000.00000 69 D23 0.00446 0.00446 0.000001000.00000 70 D24 -0.16845 -0.16845 0.000001000.00000 71 D25 -0.16839 -0.16839 0.000001000.00000 72 D26 0.00440 0.00440 0.000001000.00000 73 D27 -0.16845 -0.16845 0.000001000.00000 74 D28 0.00446 0.00446 0.000001000.00000 75 D29 -0.16839 -0.16839 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05527 0.05527 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01566 -0.01566 0.000001000.00000 80 D34 -0.00717 -0.00717 0.000001000.00000 81 D35 0.00717 0.00717 0.000001000.00000 82 D36 -0.00849 -0.00849 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01566 0.01566 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00849 0.00849 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=5.060775492D-02 Lambda=-1.27523537D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05344590 RMS(Int)= 0.00130521 Iteration 2 RMS(Cart)= 0.00168060 RMS(Int)= 0.00027000 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00026999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68116 -0.07435 0.00000 -0.02629 -0.02519 2.65597 R2 2.06601 -0.01450 0.00000 -0.00585 -0.00585 2.06017 R3 2.06592 -0.01328 0.00000 -0.00534 -0.00534 2.06059 R4 2.68116 -0.07435 0.00000 -0.02402 -0.02519 2.65597 R5 2.06333 -0.04343 0.00000 -0.01719 -0.01719 2.04614 R6 4.64146 0.10141 0.00000 0.10237 0.12651 4.76796 R7 2.06601 -0.01450 0.00000 -0.00567 -0.00585 2.06017 R8 2.06592 -0.01328 0.00000 -0.00521 -0.00534 2.06059 R9 2.68116 -0.07435 0.00000 -0.02402 -0.02519 2.65597 R10 2.06592 -0.01328 0.00000 -0.00521 -0.00534 2.06059 R11 2.06601 -0.01450 0.00000 -0.00567 -0.00585 2.06017 R12 2.68116 -0.07435 0.00000 -0.02629 -0.02519 2.65597 R13 2.06333 -0.04343 0.00000 -0.01719 -0.01719 2.04614 R14 2.06592 -0.01328 0.00000 -0.00534 -0.00534 2.06059 R15 2.06601 -0.01450 0.00000 -0.00585 -0.00585 2.06017 R16 4.64146 0.10141 0.00000 0.12649 0.12651 4.76796 A1 2.10963 -0.00613 0.00000 -0.00401 -0.00418 2.10545 A2 2.08289 -0.00970 0.00000 -0.00607 -0.00569 2.07720 A3 1.97338 0.01241 0.00000 0.00729 0.00713 1.98051 A4 2.18595 0.06042 0.00000 0.02759 0.02684 2.21279 A5 2.04858 -0.03034 0.00000 -0.01373 -0.01359 2.03500 A6 2.04858 -0.03034 0.00000 -0.01412 -0.01359 2.03500 A7 1.40818 0.04602 0.00000 0.04152 0.03637 1.44455 A8 2.10963 -0.00613 0.00000 -0.00508 -0.00418 2.10545 A9 2.08289 -0.00970 0.00000 -0.00708 -0.00569 2.07720 A10 1.81138 0.01334 0.00000 0.01118 0.00978 1.82117 A11 1.95603 -0.05526 0.00000 -0.04223 -0.04217 1.91387 A12 1.97338 0.01241 0.00000 0.00612 0.00713 1.98051 A13 1.40818 0.04602 0.00000 0.04152 0.03637 1.44455 A14 1.95603 -0.05526 0.00000 -0.04223 -0.04217 1.91387 A15 1.81138 0.01334 0.00000 0.01118 0.00978 1.82117 A16 2.08289 -0.00970 0.00000 -0.00708 -0.00569 2.07720 A17 2.10963 -0.00613 0.00000 -0.00508 -0.00418 2.10545 A18 1.97338 0.01241 0.00000 0.00612 0.00713 1.98051 A19 2.18595 0.06042 0.00000 0.02759 0.02684 2.21279 A20 2.04858 -0.03034 0.00000 -0.01412 -0.01359 2.03500 A21 2.04858 -0.03034 0.00000 -0.01373 -0.01359 2.03500 A22 2.08289 -0.00970 0.00000 -0.00607 -0.00569 2.07720 A23 2.10963 -0.00613 0.00000 -0.00401 -0.00418 2.10545 A24 1.97338 0.01241 0.00000 0.00729 0.00713 1.98051 A25 1.40818 0.04602 0.00000 0.03682 0.03637 1.44455 A26 1.81138 0.01334 0.00000 0.00951 0.00978 1.82117 A27 1.95603 -0.05526 0.00000 -0.04222 -0.04217 1.91387 A28 1.40818 0.04602 0.00000 0.03682 0.03637 1.44455 A29 1.95603 -0.05526 0.00000 -0.04222 -0.04217 1.91387 A30 1.81138 0.01334 0.00000 0.00951 0.00978 1.82117 D1 -2.63495 -0.02903 0.00000 -0.03918 -0.03370 -2.66865 D2 0.51994 -0.00475 0.00000 -0.01519 -0.01521 0.50472 D3 -0.02946 -0.03257 0.00000 -0.04294 -0.03731 -0.06678 D4 3.12542 -0.00830 0.00000 -0.01895 -0.01883 3.10659 D5 -1.89317 0.07151 0.00000 0.06945 0.06622 -1.82695 D6 2.63495 0.02903 0.00000 0.03216 0.03370 2.66865 D7 0.02946 0.03257 0.00000 0.04312 0.03731 0.06678 D8 1.23514 0.04723 0.00000 0.04546 0.04773 1.28286 D9 -0.51994 0.00475 0.00000 0.00817 0.01521 -0.50472 D10 -3.12542 0.00830 0.00000 0.01914 0.01883 -3.10659 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05929 0.00501 0.00000 0.00654 0.00516 2.06445 D13 -2.08882 -0.00172 0.00000 -0.00205 -0.00292 -2.09174 D14 2.08882 0.00172 0.00000 0.00205 0.00292 2.09174 D15 -2.13508 0.00673 0.00000 0.00859 0.00808 -2.12699 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05929 -0.00501 0.00000 -0.00654 -0.00516 -2.06445 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13508 -0.00673 0.00000 -0.00859 -0.00808 2.12699 D20 1.89317 -0.07151 0.00000 -0.06945 -0.06622 1.82695 D21 -1.23514 -0.04723 0.00000 -0.04546 -0.04773 -1.28286 D22 -0.02946 -0.03257 0.00000 -0.04312 -0.03731 -0.06678 D23 3.12542 -0.00830 0.00000 -0.01914 -0.01883 3.10659 D24 -2.63495 -0.02903 0.00000 -0.03216 -0.03370 -2.66865 D25 0.51994 -0.00475 0.00000 -0.00817 -0.01521 0.50472 D26 0.02946 0.03257 0.00000 0.04294 0.03731 0.06678 D27 2.63495 0.02903 0.00000 0.03918 0.03370 2.66865 D28 -3.12542 0.00830 0.00000 0.01895 0.01883 -3.10659 D29 -0.51994 0.00475 0.00000 0.01519 0.01521 -0.50472 D30 1.89317 -0.07151 0.00000 -0.07176 -0.06622 1.82695 D31 -1.23514 -0.04723 0.00000 -0.04777 -0.04773 -1.28286 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05929 -0.00501 0.00000 -0.00589 -0.00516 -2.06445 D34 2.08882 0.00172 0.00000 0.00235 0.00292 2.09174 D35 -2.08882 -0.00172 0.00000 -0.00235 -0.00292 -2.09174 D36 2.13508 -0.00673 0.00000 -0.00824 -0.00808 2.12699 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05929 0.00501 0.00000 0.00589 0.00516 2.06445 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13508 0.00673 0.00000 0.00824 0.00808 -2.12699 D41 -1.89317 0.07151 0.00000 0.07176 0.06622 -1.82695 D42 1.23514 0.04723 0.00000 0.04777 0.04773 1.28286 Item Value Threshold Converged? Maximum Force 0.101412 0.000450 NO RMS Force 0.036800 0.000300 NO Maximum Displacement 0.250353 0.001800 NO RMS Displacement 0.054284 0.001200 NO Predicted change in Energy=-9.215985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060801 -0.434252 0.076580 2 6 0 0.071029 0.072861 1.380740 3 6 0 1.263712 0.455152 2.018501 4 6 0 0.934116 -1.726426 3.242473 5 6 0 -0.212332 -1.802695 2.433019 6 6 0 -0.390396 -2.615830 1.300551 7 1 0 -0.986457 -0.295629 -0.482407 8 1 0 -0.837559 0.151558 1.964411 9 1 0 -1.033714 -1.146783 2.692844 10 1 0 0.398487 -3.315312 1.022357 11 1 0 -1.386622 -2.944301 1.003627 12 1 0 0.823912 -0.499440 -0.557484 13 1 0 1.255782 1.210024 2.805030 14 1 0 2.197689 0.423044 1.456665 15 1 0 1.772264 -2.392827 3.036507 16 1 0 0.855617 -1.438648 4.291064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405481 0.000000 3 C 2.513251 1.405481 0.000000 4 C 3.561243 2.729176 2.523098 0.000000 5 C 2.729176 2.169169 2.729176 1.405481 0.000000 6 C 2.523098 2.729176 3.561243 2.513251 1.405481 7 H 1.090194 2.173794 3.446951 4.428376 3.371977 8 H 2.123778 1.082773 2.123778 2.880816 2.104663 9 H 2.880816 2.104663 2.880816 2.123778 1.082773 10 H 3.066912 3.422774 3.994661 2.782152 2.156635 11 H 2.986229 3.371977 4.428376 3.446951 2.173794 12 H 1.090415 2.156635 2.782152 3.994661 3.422774 13 H 3.446951 2.173794 1.090194 2.986229 3.371977 14 H 2.782152 2.156635 1.090415 3.066912 3.422774 15 H 3.994661 3.422774 3.066912 1.090415 2.156635 16 H 4.428376 3.371977 2.986229 1.090194 2.173794 6 7 8 9 10 6 C 0.000000 7 H 2.986229 0.000000 8 H 2.880816 2.491800 0.000000 9 H 2.123778 3.287692 1.501593 0.000000 10 H 1.090415 3.647036 3.799271 3.089376 0.000000 11 H 1.090194 3.063314 3.287692 2.491800 1.823352 12 H 3.066912 1.823352 3.089376 3.799271 3.256688 13 H 4.428376 4.254629 2.491800 3.287692 4.938779 14 H 3.994661 3.796746 3.089376 3.799271 4.171458 15 H 2.782152 4.938779 3.799271 3.089376 2.606730 16 H 3.446951 5.242686 3.287692 2.491800 3.796746 11 12 13 14 15 11 H 0.000000 12 H 3.647036 0.000000 13 H 5.242686 3.796746 0.000000 14 H 4.938779 2.606730 1.823352 0.000000 15 H 3.796746 4.171458 3.647036 3.256688 0.000000 16 H 4.254629 4.938779 3.063314 3.647036 1.823352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256626 1.261549 0.191434 2 6 0 0.000000 1.084585 -0.412679 3 6 0 -1.256626 1.261549 0.191434 4 6 0 -1.256626 -1.261549 0.191434 5 6 0 0.000000 -1.084585 -0.412679 6 6 0 1.256626 -1.261549 0.191434 7 1 0 2.127314 1.531657 -0.406449 8 1 0 0.000000 0.750796 -1.442720 9 1 0 0.000000 -0.750796 -1.442720 10 1 0 1.303365 -1.628344 1.217242 11 1 0 2.127314 -1.531657 -0.406449 12 1 0 1.303365 1.628344 1.217242 13 1 0 -2.127314 1.531657 -0.406449 14 1 0 -1.303365 1.628344 1.217242 15 1 0 -1.303365 -1.628344 1.217242 16 1 0 -2.127314 -1.531657 -0.406449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2986016 3.5443819 2.2283466 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 223.9425167270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.485416756 A.U. after 11 cycles Convg = 0.2833D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012653428 0.017684207 0.024274671 2 6 0.025093137 0.083984462 -0.055580151 3 6 -0.020741269 -0.004740176 -0.024686647 4 6 -0.022091381 -0.013676508 -0.019672928 5 6 -0.001779477 -0.093884293 0.044212911 6 6 0.011303316 0.008747875 0.029288390 7 1 0.004382337 -0.013615129 0.014023465 8 1 0.011556106 0.028069288 -0.020737782 9 1 0.002192585 -0.033907484 0.014034216 10 1 -0.004632368 0.011738892 0.000320903 11 1 0.009085747 0.017516552 -0.003442930 12 1 -0.007085398 -0.004497615 0.009430376 13 1 -0.004394403 -0.019508668 0.001155531 14 1 -0.009152199 -0.005885462 0.006400156 15 1 -0.006699169 0.010351045 -0.002709318 16 1 0.000309007 0.011623013 -0.016310863 ------------------------------------------------------------------- Cartesian Forces: Max 0.093884293 RMS 0.025305704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050999864 RMS 0.020312037 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 --- 0.05075 0.01803 0.01843 0.02022 0.03190 Eigenvalues --- 0.03432 0.03997 0.00687 0.05135 0.05230 Eigenvalues --- 0.05236 0.05341 0.06039 0.07011 0.07350 Eigenvalues --- 0.07729 0.07777 0.07999 0.08397 0.08518 Eigenvalues --- 0.08609 0.10170 0.12290 0.15988 0.15992 Eigenvalues --- 0.16795 0.17629 0.32947 0.34423 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.38446 0.40702 0.40731 Eigenvalues --- 0.42033 0.633071000.000001000.000001000.00000 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 0.05453 0.00410 0.00302 -0.05453 0.00000 R6 R7 R8 R9 R10 1 0.57934 -0.00410 -0.00302 -0.05453 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05453 0.00000 0.00302 0.00410 R16 A1 A2 A3 A4 1 -0.57934 -0.02872 -0.02278 -0.02774 0.00000 A5 A6 A7 A8 A9 1 -0.00940 0.00940 -0.11254 0.02872 0.02278 A10 A11 A12 A13 A14 1 -0.04153 0.00060 0.02774 -0.11254 0.00060 A15 A16 A17 A18 A19 1 -0.04153 0.02278 0.02872 0.02774 0.00000 A20 A21 A22 A23 A24 1 0.00940 -0.00940 -0.02278 -0.02872 -0.02774 A25 A26 A27 A28 A29 1 0.11254 0.04153 -0.00060 0.11254 -0.00060 A30 D1 D2 D3 D4 1 0.04153 0.16789 0.16774 -0.00463 -0.00478 D5 D6 D7 D8 D9 1 0.05454 0.16789 -0.00463 0.05439 0.16774 D10 D11 D12 D13 D14 1 -0.00478 0.00000 -0.01372 -0.00464 0.00464 D15 D16 D17 D18 D19 1 -0.00908 0.00000 0.01372 0.00000 0.00908 D20 D21 D22 D23 D24 1 -0.05454 -0.05439 0.00463 0.00478 -0.16789 D25 D26 D27 D28 D29 1 -0.16774 0.00463 -0.16789 0.00478 -0.16774 D30 D31 D32 D33 D34 1 0.05454 0.05439 0.00000 -0.01372 -0.00464 D35 D36 D37 D38 D39 1 0.00464 -0.00908 0.00000 0.01372 0.00000 D40 D41 D42 1 0.00908 -0.05454 -0.05439 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05453 0.05453 0.00000 0.05075 2 R2 0.00410 0.00410 0.00000 0.01803 3 R3 0.00302 0.00302 0.00000 0.01843 4 R4 -0.05453 -0.05453 0.00262 0.02022 5 R5 0.00000 0.00000 0.00000 0.03190 6 R6 0.57934 0.57934 -0.01365 0.03432 7 R7 -0.00410 -0.00410 0.00000 0.03997 8 R8 -0.00302 -0.00302 0.00000 0.00687 9 R9 -0.05453 -0.05453 0.01456 0.05135 10 R10 -0.00302 -0.00302 0.00000 0.05230 11 R11 -0.00410 -0.00410 0.00000 0.05236 12 R12 0.05453 0.05453 0.00000 0.05341 13 R13 0.00000 0.00000 0.00000 0.06039 14 R14 0.00302 0.00302 0.00551 0.07011 15 R15 0.00410 0.00410 0.00000 0.07350 16 R16 -0.57934 -0.57934 -0.00316 0.07729 17 A1 -0.02872 -0.02872 0.00000 0.07777 18 A2 -0.02278 -0.02278 0.00000 0.07999 19 A3 -0.02774 -0.02774 0.01110 0.08397 20 A4 0.00000 0.00000 0.00000 0.08518 21 A5 -0.00940 -0.00940 0.00000 0.08609 22 A6 0.00940 0.00940 0.00000 0.10170 23 A7 -0.11254 -0.11254 0.00000 0.12290 24 A8 0.02872 0.02872 0.00000 0.15988 25 A9 0.02278 0.02278 0.00000 0.15992 26 A10 -0.04153 -0.04153 -0.02298 0.16795 27 A11 0.00060 0.00060 0.00000 0.17629 28 A12 0.02774 0.02774 0.00521 0.32947 29 A13 -0.11254 -0.11254 -0.01608 0.34423 30 A14 0.00060 0.00060 0.00000 0.34433 31 A15 -0.04153 -0.04153 0.00000 0.34436 32 A16 0.02278 0.02278 0.00000 0.34436 33 A17 0.02872 0.02872 -0.00278 0.34440 34 A18 0.02774 0.02774 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00940 0.00940 0.00000 0.34441 37 A21 -0.00940 -0.00940 0.00000 0.34598 38 A22 -0.02278 -0.02278 0.00000 0.38446 39 A23 -0.02872 -0.02872 -0.01989 0.40702 40 A24 -0.02774 -0.02774 0.00000 0.40731 41 A25 0.11254 0.11254 0.00000 0.42033 42 A26 0.04153 0.04153 0.08539 0.63307 43 A27 -0.00060 -0.00060 0.000001000.00000 44 A28 0.11254 0.11254 0.000001000.00000 45 A29 -0.00060 -0.00060 0.000001000.00000 46 A30 0.04153 0.04153 0.000001000.00000 47 D1 0.16789 0.16789 0.000001000.00000 48 D2 0.16774 0.16774 0.000001000.00000 49 D3 -0.00463 -0.00463 0.000001000.00000 50 D4 -0.00478 -0.00478 0.000001000.00000 51 D5 0.05454 0.05454 0.000001000.00000 52 D6 0.16789 0.16789 0.000001000.00000 53 D7 -0.00463 -0.00463 0.000001000.00000 54 D8 0.05439 0.05439 0.000001000.00000 55 D9 0.16774 0.16774 0.000001000.00000 56 D10 -0.00478 -0.00478 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01372 -0.01372 0.000001000.00000 59 D13 -0.00464 -0.00464 0.000001000.00000 60 D14 0.00464 0.00464 0.000001000.00000 61 D15 -0.00908 -0.00908 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01372 0.01372 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00908 0.00908 0.000001000.00000 66 D20 -0.05454 -0.05454 0.000001000.00000 67 D21 -0.05439 -0.05439 0.000001000.00000 68 D22 0.00463 0.00463 0.000001000.00000 69 D23 0.00478 0.00478 0.000001000.00000 70 D24 -0.16789 -0.16789 0.000001000.00000 71 D25 -0.16774 -0.16774 0.000001000.00000 72 D26 0.00463 0.00463 0.000001000.00000 73 D27 -0.16789 -0.16789 0.000001000.00000 74 D28 0.00478 0.00478 0.000001000.00000 75 D29 -0.16774 -0.16774 0.000001000.00000 76 D30 0.05454 0.05454 0.000001000.00000 77 D31 0.05439 0.05439 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01372 -0.01372 0.000001000.00000 80 D34 -0.00464 -0.00464 0.000001000.00000 81 D35 0.00464 0.00464 0.000001000.00000 82 D36 -0.00908 -0.00908 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01372 0.01372 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00908 0.00908 0.000001000.00000 87 D41 -0.05454 -0.05454 0.000001000.00000 88 D42 -0.05439 -0.05439 0.000001000.00000 RFO step: Lambda0=5.074923899D-02 Lambda=-2.33825830D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.03758283 RMS(Int)= 0.00110908 Iteration 2 RMS(Cart)= 0.00117666 RMS(Int)= 0.00047276 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00047276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65597 -0.05100 0.00000 -0.03442 -0.03342 2.62255 R2 2.06017 -0.01264 0.00000 -0.01374 -0.01374 2.04643 R3 2.06059 -0.01096 0.00000 -0.01124 -0.01124 2.04934 R4 2.65597 -0.05100 0.00000 -0.03213 -0.03342 2.62255 R5 2.04614 -0.01884 0.00000 0.00003 0.00003 2.04618 R6 4.76796 0.04712 0.00000 -0.01924 0.00507 4.77303 R7 2.06017 -0.01264 0.00000 -0.01357 -0.01374 2.04643 R8 2.06059 -0.01096 0.00000 -0.01111 -0.01124 2.04934 R9 2.65597 -0.05100 0.00000 -0.03213 -0.03342 2.62255 R10 2.06059 -0.01096 0.00000 -0.01111 -0.01124 2.04934 R11 2.06017 -0.01264 0.00000 -0.01357 -0.01374 2.04643 R12 2.65597 -0.05100 0.00000 -0.03442 -0.03342 2.62255 R13 2.04614 -0.01884 0.00000 0.00003 0.00003 2.04618 R14 2.06059 -0.01096 0.00000 -0.01124 -0.01124 2.04934 R15 2.06017 -0.01264 0.00000 -0.01374 -0.01374 2.04643 R16 4.76796 0.04712 0.00000 0.00510 0.00507 4.77303 A1 2.10545 -0.00342 0.00000 0.00214 0.00235 2.10779 A2 2.07720 -0.00358 0.00000 0.00405 0.00388 2.08108 A3 1.98051 0.00802 0.00000 0.01493 0.01395 1.99446 A4 2.21279 0.02092 0.00000 -0.02793 -0.02938 2.18341 A5 2.03500 -0.01068 0.00000 0.01328 0.01305 2.04805 A6 2.03500 -0.01068 0.00000 0.01289 0.01305 2.04805 A7 1.44455 0.02255 0.00000 0.03183 0.02840 1.47295 A8 2.10545 -0.00342 0.00000 0.00093 0.00235 2.10779 A9 2.07720 -0.00358 0.00000 0.00310 0.00388 2.08108 A10 1.82117 0.00432 0.00000 -0.03087 -0.03339 1.78777 A11 1.91387 -0.03024 0.00000 -0.03580 -0.03629 1.87758 A12 1.98051 0.00802 0.00000 0.01377 0.01395 1.99446 A13 1.44455 0.02255 0.00000 0.03183 0.02840 1.47295 A14 1.91387 -0.03024 0.00000 -0.03580 -0.03629 1.87758 A15 1.82117 0.00432 0.00000 -0.03087 -0.03339 1.78777 A16 2.07720 -0.00358 0.00000 0.00310 0.00388 2.08108 A17 2.10545 -0.00342 0.00000 0.00093 0.00235 2.10779 A18 1.98051 0.00802 0.00000 0.01377 0.01395 1.99446 A19 2.21279 0.02092 0.00000 -0.02793 -0.02938 2.18341 A20 2.03500 -0.01068 0.00000 0.01289 0.01305 2.04805 A21 2.03500 -0.01068 0.00000 0.01328 0.01305 2.04805 A22 2.07720 -0.00358 0.00000 0.00405 0.00388 2.08108 A23 2.10545 -0.00342 0.00000 0.00214 0.00235 2.10779 A24 1.98051 0.00802 0.00000 0.01493 0.01395 1.99446 A25 1.44455 0.02255 0.00000 0.02710 0.02840 1.47295 A26 1.82117 0.00432 0.00000 -0.03261 -0.03339 1.78777 A27 1.91387 -0.03024 0.00000 -0.03577 -0.03629 1.87758 A28 1.44455 0.02255 0.00000 0.02710 0.02840 1.47295 A29 1.91387 -0.03024 0.00000 -0.03577 -0.03629 1.87758 A30 1.82117 0.00432 0.00000 -0.03261 -0.03339 1.78777 D1 -2.66865 -0.02238 0.00000 -0.09428 -0.08830 -2.75695 D2 0.50472 -0.00516 0.00000 -0.02533 -0.02525 0.47947 D3 -0.06678 -0.01787 0.00000 -0.04601 -0.04026 -0.10704 D4 3.10659 -0.00064 0.00000 0.02294 0.02278 3.12938 D5 -1.82695 0.04044 0.00000 0.06976 0.06604 -1.76091 D6 2.66865 0.02238 0.00000 0.08723 0.08830 2.75695 D7 0.06678 0.01787 0.00000 0.04621 0.04026 0.10704 D8 1.28286 0.02322 0.00000 0.00081 0.00299 1.28585 D9 -0.50472 0.00516 0.00000 0.01828 0.02525 -0.47947 D10 -3.10659 0.00064 0.00000 -0.02274 -0.02278 -3.12938 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06445 0.00235 0.00000 0.01231 0.01124 2.07569 D13 -2.09174 -0.00147 0.00000 -0.00802 -0.00811 -2.09985 D14 2.09174 0.00147 0.00000 0.00802 0.00811 2.09985 D15 -2.12699 0.00382 0.00000 0.02032 0.01935 -2.10765 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06445 -0.00235 0.00000 -0.01231 -0.01124 -2.07569 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12699 -0.00382 0.00000 -0.02032 -0.01935 2.10765 D20 1.82695 -0.04044 0.00000 -0.06976 -0.06604 1.76091 D21 -1.28286 -0.02322 0.00000 -0.00081 -0.00299 -1.28585 D22 -0.06678 -0.01787 0.00000 -0.04621 -0.04026 -0.10704 D23 3.10659 -0.00064 0.00000 0.02274 0.02278 3.12938 D24 -2.66865 -0.02238 0.00000 -0.08723 -0.08830 -2.75695 D25 0.50472 -0.00516 0.00000 -0.01828 -0.02525 0.47947 D26 0.06678 0.01787 0.00000 0.04601 0.04026 0.10704 D27 2.66865 0.02238 0.00000 0.09428 0.08830 2.75695 D28 -3.10659 0.00064 0.00000 -0.02294 -0.02278 -3.12938 D29 -0.50472 0.00516 0.00000 0.02533 0.02525 -0.47947 D30 1.82695 -0.04044 0.00000 -0.07205 -0.06604 1.76091 D31 -1.28286 -0.02322 0.00000 -0.00310 -0.00299 -1.28585 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06445 -0.00235 0.00000 -0.01173 -0.01124 -2.07569 D34 2.09174 0.00147 0.00000 0.00821 0.00811 2.09985 D35 -2.09174 -0.00147 0.00000 -0.00821 -0.00811 -2.09985 D36 2.12699 -0.00382 0.00000 -0.01994 -0.01935 2.10765 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06445 0.00235 0.00000 0.01173 0.01124 2.07569 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12699 0.00382 0.00000 0.01994 0.01935 -2.10765 D41 -1.82695 0.04044 0.00000 0.07205 0.06604 -1.76091 D42 1.28286 0.02322 0.00000 0.00310 0.00299 1.28585 Item Value Threshold Converged? Maximum Force 0.051000 0.000450 NO RMS Force 0.020312 0.000300 NO Maximum Displacement 0.115549 0.001800 NO RMS Displacement 0.037222 0.001200 NO Predicted change in Energy=-3.004202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049565 -0.423303 0.096357 2 6 0 0.056744 0.118241 1.369699 3 6 0 1.248515 0.448351 1.999525 4 6 0 0.918570 -1.735544 3.224797 5 6 0 -0.237780 -1.831203 2.463432 6 6 0 -0.379510 -2.607199 1.321629 7 1 0 -0.968446 -0.332274 -0.469412 8 1 0 -0.854026 0.212704 1.947637 9 1 0 -1.065558 -1.187415 2.733172 10 1 0 0.426201 -3.271653 1.029401 11 1 0 -1.359299 -2.919321 0.982048 12 1 0 0.841711 -0.521413 -0.513619 13 1 0 1.266873 1.168732 2.807880 14 1 0 2.178071 0.375947 1.445674 15 1 0 1.762562 -2.374293 2.988694 16 1 0 0.876019 -1.418315 4.259339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387794 0.000000 3 C 2.463096 1.387794 0.000000 4 C 3.527945 2.760553 2.525779 0.000000 5 C 2.760553 2.254623 2.760553 1.387794 0.000000 6 C 2.525779 2.760553 3.527945 2.463096 1.387794 7 H 1.082923 2.153208 3.408803 4.379175 3.373756 8 H 2.116342 1.082792 2.116342 2.927269 2.196214 9 H 2.927269 2.196214 2.927269 2.116342 1.082792 10 H 3.034801 3.426906 3.931383 2.724302 2.138274 11 H 2.954650 3.373756 4.379175 3.408803 2.153208 12 H 1.084466 2.138274 2.724302 3.931383 3.426906 13 H 3.408803 2.153208 1.082923 2.954650 3.373756 14 H 2.724302 2.138274 1.084466 3.034801 3.426906 15 H 3.931383 3.426906 3.034801 1.084466 2.138274 16 H 4.379175 3.373756 2.954650 1.082923 2.153208 6 7 8 9 10 6 C 0.000000 7 H 2.954650 0.000000 8 H 2.927269 2.480367 0.000000 9 H 2.116342 3.316209 1.619303 0.000000 10 H 1.084466 3.582098 3.823988 3.077699 0.000000 11 H 1.082923 2.992041 3.316209 2.480367 1.820547 12 H 3.034801 1.820547 3.077699 3.823988 3.180783 13 H 4.379175 4.241498 2.480367 3.316209 4.856618 14 H 3.931383 3.750960 3.077699 3.823988 4.067840 15 H 2.724302 4.856618 3.823988 3.077699 2.535734 16 H 3.408803 5.190628 3.316209 2.480367 3.750960 11 12 13 14 15 11 H 0.000000 12 H 3.582098 0.000000 13 H 5.190628 3.750960 0.000000 14 H 4.856618 2.535734 1.820547 0.000000 15 H 3.750960 4.067840 3.582098 3.180783 0.000000 16 H 4.241498 4.856618 2.992041 3.582098 1.820547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231548 1.262889 0.195221 2 6 0 0.000000 1.127312 -0.429984 3 6 0 -1.231548 1.262889 0.195221 4 6 0 -1.231548 -1.262889 0.195221 5 6 0 0.000000 -1.127312 -0.429984 6 6 0 1.231548 -1.262889 0.195221 7 1 0 2.120749 1.496021 -0.377224 8 1 0 0.000000 0.809652 -1.465131 9 1 0 0.000000 -0.809652 -1.465131 10 1 0 1.267867 -1.590391 1.228415 11 1 0 2.120749 -1.496021 -0.377224 12 1 0 1.267867 1.590391 1.228415 13 1 0 -2.120749 1.496021 -0.377224 14 1 0 -1.267867 1.590391 1.228415 15 1 0 -1.267867 -1.590391 1.228415 16 1 0 -2.120749 -1.496021 -0.377224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4075913 3.4891626 2.2460458 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 224.7897474932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.517146955 A.U. after 10 cycles Convg = 0.5820D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005366195 0.007568751 0.014971026 2 6 0.017872512 0.061836304 -0.040511329 3 6 -0.012630438 -0.004515903 -0.011414566 4 6 -0.012625921 -0.004486007 -0.011431340 5 6 -0.001840606 -0.068644036 0.032694517 6 6 0.005370712 0.007598648 0.014954252 7 1 0.001733466 -0.011108438 0.009974405 8 1 0.009510621 0.021611303 -0.016384862 9 1 0.002227449 -0.026595716 0.010661631 10 1 -0.002956601 0.008094800 -0.000224100 11 1 0.005447843 0.013476873 -0.003819156 12 1 -0.004712702 -0.003528760 0.006297285 13 1 -0.003209261 -0.014427457 0.002727672 14 1 -0.005907243 -0.004330889 0.004545920 15 1 -0.004151142 0.007292672 -0.001975465 16 1 0.000505116 0.010157854 -0.011065889 ------------------------------------------------------------------- Cartesian Forces: Max 0.068644036 RMS 0.018063697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031945317 RMS 0.014406817 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 --- 0.05038 0.01298 0.01817 0.01876 0.02339 Eigenvalues --- 0.03259 0.04084 0.04961 0.00658 0.05401 Eigenvalues --- 0.05420 0.05558 0.06055 0.07386 0.07493 Eigenvalues --- 0.07728 0.07888 0.07935 0.08137 0.08395 Eigenvalues --- 0.08475 0.10207 0.12222 0.15604 0.15924 Eigenvalues --- 0.15927 0.17472 0.32806 0.34432 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34483 0.34598 0.38548 0.40333 0.40648 Eigenvalues --- 0.42089 0.597611000.000001000.000001000.00000 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 0.05428 0.00410 0.00302 -0.05428 0.00000 R6 R7 R8 R9 R10 1 0.57769 -0.00410 -0.00302 -0.05428 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05428 0.00000 0.00302 0.00410 R16 A1 A2 A3 A4 1 -0.57769 -0.02671 -0.02027 -0.02546 0.00000 A5 A6 A7 A8 A9 1 -0.00935 0.00935 -0.11270 0.02671 0.02027 A10 A11 A12 A13 A14 1 -0.03956 -0.00060 0.02546 -0.11270 -0.00060 A15 A16 A17 A18 A19 1 -0.03956 0.02027 0.02671 0.02546 0.00000 A20 A21 A22 A23 A24 1 0.00935 -0.00935 -0.02027 -0.02671 -0.02546 A25 A26 A27 A28 A29 1 0.11270 0.03956 0.00060 0.11270 0.00060 A30 D1 D2 D3 D4 1 0.03956 0.16928 0.16882 -0.00439 -0.00485 D5 D6 D7 D8 D9 1 0.05749 0.16928 -0.00439 0.05703 0.16882 D10 D11 D12 D13 D14 1 -0.00485 0.00000 -0.01341 -0.00445 0.00445 D15 D16 D17 D18 D19 1 -0.00897 0.00000 0.01341 0.00000 0.00897 D20 D21 D22 D23 D24 1 -0.05749 -0.05703 0.00439 0.00485 -0.16928 D25 D26 D27 D28 D29 1 -0.16882 0.00439 -0.16928 0.00485 -0.16882 D30 D31 D32 D33 D34 1 0.05749 0.05703 0.00000 -0.01341 -0.00445 D35 D36 D37 D38 D39 1 0.00445 -0.00897 0.00000 0.01341 0.00000 D40 D41 D42 1 0.00897 -0.05749 -0.05703 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.05428 0.00000 0.05038 2 R2 0.00410 0.00410 -0.02090 0.01298 3 R3 0.00302 0.00302 0.00000 0.01817 4 R4 -0.05428 -0.05428 0.00000 0.01876 5 R5 0.00000 0.00000 0.01075 0.02339 6 R6 0.57769 0.57769 0.00000 0.03259 7 R7 -0.00410 -0.00410 0.00000 0.04084 8 R8 -0.00302 -0.00302 0.01018 0.04961 9 R9 -0.05428 -0.05428 0.00000 0.00658 10 R10 -0.00302 -0.00302 0.00000 0.05401 11 R11 -0.00410 -0.00410 0.00000 0.05420 12 R12 0.05428 0.05428 0.00000 0.05558 13 R13 0.00000 0.00000 0.00000 0.06055 14 R14 0.00302 0.00302 0.00000 0.07386 15 R15 0.00410 0.00410 0.00351 0.07493 16 R16 -0.57769 -0.57769 -0.00535 0.07728 17 A1 -0.02671 -0.02671 0.00000 0.07888 18 A2 -0.02027 -0.02027 0.00000 0.07935 19 A3 -0.02546 -0.02546 0.00623 0.08137 20 A4 0.00000 0.00000 0.00000 0.08395 21 A5 -0.00935 -0.00935 0.00000 0.08475 22 A6 0.00935 0.00935 0.00000 0.10207 23 A7 -0.11270 -0.11270 0.00000 0.12222 24 A8 0.02671 0.02671 -0.01749 0.15604 25 A9 0.02027 0.02027 0.00000 0.15924 26 A10 -0.03956 -0.03956 0.00000 0.15927 27 A11 -0.00060 -0.00060 0.00000 0.17472 28 A12 0.02546 0.02546 0.00491 0.32806 29 A13 -0.11270 -0.11270 -0.00335 0.34432 30 A14 -0.00060 -0.00060 0.00000 0.34433 31 A15 -0.03956 -0.03956 0.00000 0.34436 32 A16 0.02027 0.02027 0.00000 0.34436 33 A17 0.02671 0.02671 0.00000 0.34440 34 A18 0.02546 0.02546 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00935 0.00935 -0.00931 0.34483 37 A21 -0.00935 -0.00935 0.00000 0.34598 38 A22 -0.02027 -0.02027 0.00000 0.38548 39 A23 -0.02671 -0.02671 -0.00409 0.40333 40 A24 -0.02546 -0.02546 0.00000 0.40648 41 A25 0.11270 0.11270 0.00000 0.42089 42 A26 0.03956 0.03956 0.05819 0.59761 43 A27 0.00060 0.00060 0.000001000.00000 44 A28 0.11270 0.11270 0.000001000.00000 45 A29 0.00060 0.00060 0.000001000.00000 46 A30 0.03956 0.03956 0.000001000.00000 47 D1 0.16928 0.16928 0.000001000.00000 48 D2 0.16882 0.16882 0.000001000.00000 49 D3 -0.00439 -0.00439 0.000001000.00000 50 D4 -0.00485 -0.00485 0.000001000.00000 51 D5 0.05749 0.05749 0.000001000.00000 52 D6 0.16928 0.16928 0.000001000.00000 53 D7 -0.00439 -0.00439 0.000001000.00000 54 D8 0.05703 0.05703 0.000001000.00000 55 D9 0.16882 0.16882 0.000001000.00000 56 D10 -0.00485 -0.00485 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01341 -0.01341 0.000001000.00000 59 D13 -0.00445 -0.00445 0.000001000.00000 60 D14 0.00445 0.00445 0.000001000.00000 61 D15 -0.00897 -0.00897 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01341 0.01341 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00897 0.00897 0.000001000.00000 66 D20 -0.05749 -0.05749 0.000001000.00000 67 D21 -0.05703 -0.05703 0.000001000.00000 68 D22 0.00439 0.00439 0.000001000.00000 69 D23 0.00485 0.00485 0.000001000.00000 70 D24 -0.16928 -0.16928 0.000001000.00000 71 D25 -0.16882 -0.16882 0.000001000.00000 72 D26 0.00439 0.00439 0.000001000.00000 73 D27 -0.16928 -0.16928 0.000001000.00000 74 D28 0.00485 0.00485 0.000001000.00000 75 D29 -0.16882 -0.16882 0.000001000.00000 76 D30 0.05749 0.05749 0.000001000.00000 77 D31 0.05703 0.05703 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01341 -0.01341 0.000001000.00000 80 D34 -0.00445 -0.00445 0.000001000.00000 81 D35 0.00445 0.00445 0.000001000.00000 82 D36 -0.00897 -0.00897 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01341 0.01341 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00897 0.00897 0.000001000.00000 87 D41 -0.05749 -0.05749 0.000001000.00000 88 D42 -0.05703 -0.05703 0.000001000.00000 RFO step: Lambda0=5.037910174D-02 Lambda=-2.39665072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.04175178 RMS(Int)= 0.00127828 Iteration 2 RMS(Cart)= 0.00142420 RMS(Int)= 0.00045387 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00045387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 -0.02909 0.00000 -0.00208 -0.00175 2.62080 R2 2.04643 -0.00762 0.00000 -0.00433 -0.00433 2.04210 R3 2.04934 -0.00710 0.00000 -0.00489 -0.00489 2.04445 R4 2.62255 -0.02909 0.00000 -0.00122 -0.00175 2.62080 R5 2.04618 -0.01486 0.00000 -0.00355 -0.00355 2.04263 R6 4.77303 0.03071 0.00000 -0.06666 -0.05757 4.71546 R7 2.04643 -0.00762 0.00000 -0.00427 -0.00433 2.04210 R8 2.04934 -0.00710 0.00000 -0.00485 -0.00489 2.04445 R9 2.62255 -0.02909 0.00000 -0.00122 -0.00175 2.62080 R10 2.04934 -0.00710 0.00000 -0.00485 -0.00489 2.04445 R11 2.04643 -0.00762 0.00000 -0.00427 -0.00433 2.04210 R12 2.62255 -0.02909 0.00000 -0.00208 -0.00175 2.62080 R13 2.04618 -0.01486 0.00000 -0.00355 -0.00355 2.04263 R14 2.04934 -0.00710 0.00000 -0.00489 -0.00489 2.04445 R15 2.04643 -0.00762 0.00000 -0.00433 -0.00433 2.04210 R16 4.77303 0.03071 0.00000 -0.05757 -0.05757 4.71546 A1 2.10779 -0.00203 0.00000 0.00613 0.00627 2.11406 A2 2.08108 -0.00240 0.00000 0.00107 0.00116 2.08224 A3 1.99446 0.00563 0.00000 0.00904 0.00809 2.00256 A4 2.18341 0.01458 0.00000 -0.02512 -0.02573 2.15768 A5 2.04805 -0.00781 0.00000 0.01064 0.01044 2.05849 A6 2.04805 -0.00781 0.00000 0.01049 0.01044 2.05849 A7 1.47295 0.01787 0.00000 0.03443 0.03388 1.50683 A8 2.10779 -0.00203 0.00000 0.00571 0.00627 2.11406 A9 2.08108 -0.00240 0.00000 0.00075 0.00116 2.08224 A10 1.78777 0.00267 0.00000 -0.02644 -0.02792 1.75986 A11 1.87758 -0.02407 0.00000 -0.03992 -0.04039 1.83719 A12 1.99446 0.00563 0.00000 0.00864 0.00809 2.00256 A13 1.47295 0.01787 0.00000 0.03443 0.03388 1.50683 A14 1.87758 -0.02407 0.00000 -0.03992 -0.04039 1.83719 A15 1.78777 0.00267 0.00000 -0.02644 -0.02792 1.75986 A16 2.08108 -0.00240 0.00000 0.00075 0.00116 2.08224 A17 2.10779 -0.00203 0.00000 0.00571 0.00627 2.11406 A18 1.99446 0.00563 0.00000 0.00864 0.00809 2.00256 A19 2.18341 0.01458 0.00000 -0.02512 -0.02573 2.15768 A20 2.04805 -0.00781 0.00000 0.01049 0.01044 2.05849 A21 2.04805 -0.00781 0.00000 0.01064 0.01044 2.05849 A22 2.08108 -0.00240 0.00000 0.00107 0.00116 2.08224 A23 2.10779 -0.00203 0.00000 0.00613 0.00627 2.11406 A24 1.99446 0.00563 0.00000 0.00904 0.00809 2.00256 A25 1.47295 0.01787 0.00000 0.03266 0.03388 1.50683 A26 1.78777 0.00267 0.00000 -0.02706 -0.02792 1.75986 A27 1.87758 -0.02407 0.00000 -0.03993 -0.04039 1.83719 A28 1.47295 0.01787 0.00000 0.03266 0.03388 1.50683 A29 1.87758 -0.02407 0.00000 -0.03993 -0.04039 1.83719 A30 1.78777 0.00267 0.00000 -0.02706 -0.02792 1.75986 D1 -2.75695 -0.01838 0.00000 -0.08496 -0.08251 -2.83945 D2 0.47947 -0.00447 0.00000 -0.03442 -0.03432 0.44515 D3 -0.10704 -0.01407 0.00000 -0.04512 -0.04295 -0.14999 D4 3.12938 -0.00017 0.00000 0.00542 0.00523 3.13461 D5 -1.76091 0.03195 0.00000 0.07185 0.07030 -1.69061 D6 2.75695 0.01838 0.00000 0.08229 0.08251 2.83945 D7 0.10704 0.01407 0.00000 0.04519 0.04295 0.14999 D8 1.28585 0.01804 0.00000 0.02131 0.02211 1.30797 D9 -0.47947 0.00447 0.00000 0.03176 0.03432 -0.44515 D10 -3.12938 0.00017 0.00000 -0.00534 -0.00523 -3.13461 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07569 0.00147 0.00000 0.00887 0.00823 2.08391 D13 -2.09985 -0.00150 0.00000 -0.01226 -0.01211 -2.11196 D14 2.09985 0.00150 0.00000 0.01226 0.01211 2.11196 D15 -2.10765 0.00297 0.00000 0.02114 0.02033 -2.08731 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07569 -0.00147 0.00000 -0.00887 -0.00823 -2.08391 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10765 -0.00297 0.00000 -0.02114 -0.02033 2.08731 D20 1.76091 -0.03195 0.00000 -0.07185 -0.07030 1.69061 D21 -1.28585 -0.01804 0.00000 -0.02131 -0.02211 -1.30797 D22 -0.10704 -0.01407 0.00000 -0.04519 -0.04295 -0.14999 D23 3.12938 -0.00017 0.00000 0.00534 0.00523 3.13461 D24 -2.75695 -0.01838 0.00000 -0.08229 -0.08251 -2.83945 D25 0.47947 -0.00447 0.00000 -0.03176 -0.03432 0.44515 D26 0.10704 0.01407 0.00000 0.04512 0.04295 0.14999 D27 2.75695 0.01838 0.00000 0.08496 0.08251 2.83945 D28 -3.12938 0.00017 0.00000 -0.00542 -0.00523 -3.13461 D29 -0.47947 0.00447 0.00000 0.03442 0.03432 -0.44515 D30 1.76091 -0.03195 0.00000 -0.07275 -0.07030 1.69061 D31 -1.28585 -0.01804 0.00000 -0.02221 -0.02211 -1.30797 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07569 -0.00147 0.00000 -0.00866 -0.00823 -2.08391 D34 2.09985 0.00150 0.00000 0.01233 0.01211 2.11196 D35 -2.09985 -0.00150 0.00000 -0.01233 -0.01211 -2.11196 D36 2.10765 -0.00297 0.00000 -0.02099 -0.02033 2.08731 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07569 0.00147 0.00000 0.00866 0.00823 2.08391 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10765 0.00297 0.00000 0.02099 0.02033 -2.08731 D41 -1.76091 0.03195 0.00000 0.07275 0.07030 -1.69061 D42 1.28585 0.01804 0.00000 0.02221 0.02211 1.30797 Item Value Threshold Converged? Maximum Force 0.031945 0.000450 NO RMS Force 0.014407 0.000300 NO Maximum Displacement 0.136711 0.001800 NO RMS Displacement 0.041647 0.001200 NO Predicted change in Energy=-2.061589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048340 -0.432556 0.111596 2 6 0 0.039244 0.154828 1.364878 3 6 0 1.240101 0.432625 2.000630 4 6 0 0.914135 -1.724928 3.211123 5 6 0 -0.263558 -1.849412 2.489355 6 6 0 -0.374305 -2.590110 1.322089 7 1 0 -0.960547 -0.383743 -0.465690 8 1 0 -0.874059 0.285048 1.928167 9 1 0 -1.103717 -1.235049 2.781016 10 1 0 0.450935 -3.217665 1.012877 11 1 0 -1.339572 -2.892495 0.941842 12 1 0 0.851310 -0.567597 -0.473940 13 1 0 1.286551 1.125173 2.828872 14 1 0 2.167251 0.316051 1.455414 15 1 0 1.766876 -2.334016 2.942232 16 1 0 0.907526 -1.383579 4.236404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386870 0.000000 3 C 2.444804 1.386870 0.000000 4 C 3.493373 2.776245 2.495313 0.000000 5 C 2.776245 2.317998 2.776245 1.386870 0.000000 6 C 2.495313 2.776245 3.493373 2.444804 1.386870 7 H 1.080631 2.154210 3.404709 4.339605 3.371390 8 H 2.120542 1.080914 2.120542 2.980540 2.289883 9 H 2.980540 2.289883 2.980540 2.120542 1.080914 10 H 2.969581 3.415713 3.863037 2.697240 2.136025 11 H 2.899636 3.371390 4.339605 3.404709 2.154210 12 H 1.081877 2.136025 2.697240 3.863037 3.415713 13 H 3.404709 2.154210 1.080631 2.899636 3.371390 14 H 2.697240 2.136025 1.081877 2.969581 3.415713 15 H 3.863037 3.415713 2.969581 1.081877 2.136025 16 H 4.339605 3.371390 2.899636 1.080631 2.154210 6 7 8 9 10 6 C 0.000000 7 H 2.899636 0.000000 8 H 2.980540 2.487029 0.000000 9 H 2.120542 3.359512 1.758064 0.000000 10 H 1.081877 3.494217 3.855173 3.077990 0.000000 11 H 1.080631 2.901490 3.359512 2.487029 1.821180 12 H 2.969581 1.821180 3.077990 3.855173 3.064928 13 H 4.339605 4.263850 2.487029 3.359512 4.780830 14 H 3.863037 3.736773 3.077990 3.855173 3.953319 15 H 2.697240 4.780830 3.855173 3.077990 2.496987 16 H 3.404709 5.157428 3.359512 2.487029 3.736773 11 12 13 14 15 11 H 0.000000 12 H 3.494217 0.000000 13 H 5.157428 3.736773 0.000000 14 H 4.780830 2.496987 1.821180 0.000000 15 H 3.736773 3.953319 3.494217 3.064928 0.000000 16 H 4.263850 4.780830 2.901490 3.494217 1.821180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222402 1.247656 -0.199775 2 6 0 0.000000 1.158999 0.449286 3 6 0 1.222402 1.247656 -0.199775 4 6 0 1.222402 -1.247656 -0.199775 5 6 0 0.000000 -1.158999 0.449286 6 6 0 -1.222402 -1.247656 -0.199775 7 1 0 -2.131925 1.450745 0.347297 8 1 0 0.000000 0.879032 1.493314 9 1 0 0.000000 -0.879032 1.493314 10 1 0 -1.248494 -1.532464 -1.243164 11 1 0 -2.131925 -1.450745 0.347297 12 1 0 -1.248494 1.532464 -1.243164 13 1 0 2.131925 1.450745 0.347297 14 1 0 1.248494 1.532464 -1.243164 15 1 0 1.248494 -1.532464 -1.243164 16 1 0 2.131925 -1.450745 0.347297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4215698 3.4990228 2.2683258 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 225.0483840575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.537536847 A.U. after 12 cycles Convg = 0.2587D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001021255 0.004162438 0.015582037 2 6 0.021471085 0.047890636 -0.036578638 3 6 -0.013788888 -0.005782504 -0.006131715 4 6 -0.012789162 0.000834644 -0.009844259 5 6 0.005283888 -0.059251774 0.023533489 6 6 0.002020982 0.010779587 0.011869493 7 1 0.001363594 -0.008353602 0.008575650 8 1 0.007299020 0.015679935 -0.012159833 9 1 0.001966697 -0.019614497 0.007642068 10 1 -0.002479646 0.006317516 -0.000013776 11 1 0.004291002 0.011022795 -0.002295455 12 1 -0.003823882 -0.002579929 0.004978126 13 1 -0.003262073 -0.011459716 0.001793772 14 1 -0.004791721 -0.003229828 0.003559138 15 1 -0.003447485 0.005667617 -0.001432764 16 1 -0.000334665 0.007916681 -0.009077333 ------------------------------------------------------------------- Cartesian Forces: Max 0.059251774 RMS 0.015061457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026289628 RMS 0.011612082 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 --- 0.04992 0.01571 0.01813 0.01910 0.02192 Eigenvalues --- 0.03346 0.04178 0.00645 0.05492 0.05543 Eigenvalues --- 0.05616 0.05707 0.06134 0.07440 0.07652 Eigenvalues --- 0.07852 0.07882 0.08013 0.08214 0.08233 Eigenvalues --- 0.08302 0.10131 0.12325 0.15661 0.15818 Eigenvalues --- 0.15832 0.17436 0.32794 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34478 0.34598 0.38561 0.40357 0.40561 Eigenvalues --- 0.42142 0.595351000.000001000.000001000.00000 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 0.05420 0.00410 0.00302 -0.05420 0.00000 R6 R7 R8 R9 R10 1 0.57708 -0.00410 -0.00302 -0.05420 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05420 0.00000 0.00302 0.00410 R16 A1 A2 A3 A4 1 -0.57708 -0.02548 -0.01763 -0.02341 0.00000 A5 A6 A7 A8 A9 1 -0.00945 0.00945 -0.11165 0.02548 0.01763 A10 A11 A12 A13 A14 1 -0.03830 -0.00177 0.02341 -0.11165 -0.00177 A15 A16 A17 A18 A19 1 -0.03830 0.01763 0.02548 0.02341 0.00000 A20 A21 A22 A23 A24 1 0.00945 -0.00945 -0.01763 -0.02548 -0.02341 A25 A26 A27 A28 A29 1 0.11165 0.03830 0.00177 0.11165 0.00177 A30 D1 D2 D3 D4 1 0.03830 0.17024 0.16952 -0.00411 -0.00483 D5 D6 D7 D8 D9 1 0.05940 0.17024 -0.00411 0.05868 0.16952 D10 D11 D12 D13 D14 1 -0.00483 0.00000 -0.01275 -0.00379 0.00379 D15 D16 D17 D18 D19 1 -0.00896 0.00000 0.01275 0.00000 0.00896 D20 D21 D22 D23 D24 1 -0.05940 -0.05868 0.00411 0.00483 -0.17024 D25 D26 D27 D28 D29 1 -0.16952 0.00411 -0.17024 0.00483 -0.16952 D30 D31 D32 D33 D34 1 0.05940 0.05868 0.00000 -0.01275 -0.00379 D35 D36 D37 D38 D39 1 0.00379 -0.00896 0.00000 0.01275 0.00000 D40 D41 D42 1 0.00896 -0.05940 -0.05868 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05420 0.05420 0.00000 0.04992 2 R2 0.00410 0.00410 -0.01996 0.01571 3 R3 0.00302 0.00302 0.00000 0.01813 4 R4 -0.05420 -0.05420 0.00000 0.01910 5 R5 0.00000 0.00000 0.00038 0.02192 6 R6 0.57708 0.57708 0.00000 0.03346 7 R7 -0.00410 -0.00410 0.00000 0.04178 8 R8 -0.00302 -0.00302 0.00000 0.00645 9 R9 -0.05420 -0.05420 0.01036 0.05492 10 R10 -0.00302 -0.00302 0.00000 0.05543 11 R11 -0.00410 -0.00410 0.00000 0.05616 12 R12 0.05420 0.05420 0.00000 0.05707 13 R13 0.00000 0.00000 0.00000 0.06134 14 R14 0.00302 0.00302 0.00000 0.07440 15 R15 0.00410 0.00410 0.00175 0.07652 16 R16 -0.57708 -0.57708 0.00000 0.07852 17 A1 -0.02548 -0.02548 0.00738 0.07882 18 A2 -0.01763 -0.01763 0.00000 0.08013 19 A3 -0.02341 -0.02341 0.00128 0.08214 20 A4 0.00000 0.00000 0.00000 0.08233 21 A5 -0.00945 -0.00945 0.00000 0.08302 22 A6 0.00945 0.00945 0.00000 0.10131 23 A7 -0.11165 -0.11165 0.00000 0.12325 24 A8 0.02548 0.02548 -0.01444 0.15661 25 A9 0.01763 0.01763 0.00000 0.15818 26 A10 -0.03830 -0.03830 0.00000 0.15832 27 A11 -0.00177 -0.00177 0.00000 0.17436 28 A12 0.02341 0.02341 0.00398 0.32794 29 A13 -0.11165 -0.11165 0.00000 0.34433 30 A14 -0.00177 -0.00177 -0.00225 0.34435 31 A15 -0.03830 -0.03830 0.00000 0.34436 32 A16 0.01763 0.01763 0.00000 0.34436 33 A17 0.02548 0.02548 0.00000 0.34440 34 A18 0.02341 0.02341 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00945 0.00945 -0.00754 0.34478 37 A21 -0.00945 -0.00945 0.00000 0.34598 38 A22 -0.01763 -0.01763 0.00000 0.38561 39 A23 -0.02548 -0.02548 -0.00470 0.40357 40 A24 -0.02341 -0.02341 0.00000 0.40561 41 A25 0.11165 0.11165 0.00000 0.42142 42 A26 0.03830 0.03830 0.04575 0.59535 43 A27 0.00177 0.00177 0.000001000.00000 44 A28 0.11165 0.11165 0.000001000.00000 45 A29 0.00177 0.00177 0.000001000.00000 46 A30 0.03830 0.03830 0.000001000.00000 47 D1 0.17024 0.17024 0.000001000.00000 48 D2 0.16952 0.16952 0.000001000.00000 49 D3 -0.00411 -0.00411 0.000001000.00000 50 D4 -0.00483 -0.00483 0.000001000.00000 51 D5 0.05940 0.05940 0.000001000.00000 52 D6 0.17024 0.17024 0.000001000.00000 53 D7 -0.00411 -0.00411 0.000001000.00000 54 D8 0.05868 0.05868 0.000001000.00000 55 D9 0.16952 0.16952 0.000001000.00000 56 D10 -0.00483 -0.00483 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01275 -0.01275 0.000001000.00000 59 D13 -0.00379 -0.00379 0.000001000.00000 60 D14 0.00379 0.00379 0.000001000.00000 61 D15 -0.00896 -0.00896 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01275 0.01275 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00896 0.00896 0.000001000.00000 66 D20 -0.05940 -0.05940 0.000001000.00000 67 D21 -0.05868 -0.05868 0.000001000.00000 68 D22 0.00411 0.00411 0.000001000.00000 69 D23 0.00483 0.00483 0.000001000.00000 70 D24 -0.17024 -0.17024 0.000001000.00000 71 D25 -0.16952 -0.16952 0.000001000.00000 72 D26 0.00411 0.00411 0.000001000.00000 73 D27 -0.17024 -0.17024 0.000001000.00000 74 D28 0.00483 0.00483 0.000001000.00000 75 D29 -0.16952 -0.16952 0.000001000.00000 76 D30 0.05940 0.05940 0.000001000.00000 77 D31 0.05868 0.05868 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01275 -0.01275 0.000001000.00000 80 D34 -0.00379 -0.00379 0.000001000.00000 81 D35 0.00379 0.00379 0.000001000.00000 82 D36 -0.00896 -0.00896 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01275 0.01275 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00896 0.00896 0.000001000.00000 87 D41 -0.05940 -0.05940 0.000001000.00000 88 D42 -0.05868 -0.05868 0.000001000.00000 RFO step: Lambda0=4.991663119D-02 Lambda=-1.85623860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04150477 RMS(Int)= 0.00117434 Iteration 2 RMS(Cart)= 0.00139182 RMS(Int)= 0.00040120 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00040120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62080 -0.02471 0.00000 -0.00708 -0.00689 2.61392 R2 2.04210 -0.00611 0.00000 -0.00413 -0.00413 2.03797 R3 2.04445 -0.00555 0.00000 -0.00420 -0.00420 2.04025 R4 2.62080 -0.02471 0.00000 -0.00648 -0.00689 2.61392 R5 2.04263 -0.01061 0.00000 -0.00081 -0.00081 2.04182 R6 4.71546 0.02101 0.00000 -0.08936 -0.08294 4.63252 R7 2.04210 -0.00611 0.00000 -0.00409 -0.00413 2.03797 R8 2.04445 -0.00555 0.00000 -0.00417 -0.00420 2.04025 R9 2.62080 -0.02471 0.00000 -0.00648 -0.00689 2.61392 R10 2.04445 -0.00555 0.00000 -0.00417 -0.00420 2.04025 R11 2.04210 -0.00611 0.00000 -0.00409 -0.00413 2.03797 R12 2.62080 -0.02471 0.00000 -0.00708 -0.00689 2.61392 R13 2.04263 -0.01061 0.00000 -0.00081 -0.00081 2.04182 R14 2.04445 -0.00555 0.00000 -0.00420 -0.00420 2.04025 R15 2.04210 -0.00611 0.00000 -0.00413 -0.00413 2.03797 R16 4.71546 0.02101 0.00000 -0.08294 -0.08294 4.63252 A1 2.11406 -0.00176 0.00000 0.00125 0.00134 2.11540 A2 2.08224 -0.00157 0.00000 -0.00096 -0.00069 2.08156 A3 2.00256 0.00423 0.00000 0.00859 0.00795 2.01051 A4 2.15768 0.01106 0.00000 -0.02161 -0.02223 2.13545 A5 2.05849 -0.00622 0.00000 0.00702 0.00652 2.06501 A6 2.05849 -0.00622 0.00000 0.00691 0.00652 2.06501 A7 1.50683 0.01478 0.00000 0.03925 0.03907 1.54589 A8 2.11406 -0.00176 0.00000 0.00097 0.00134 2.11540 A9 2.08224 -0.00157 0.00000 -0.00115 -0.00069 2.08156 A10 1.75986 0.00195 0.00000 -0.01921 -0.02034 1.73952 A11 1.83719 -0.01969 0.00000 -0.04001 -0.04038 1.79681 A12 2.00256 0.00423 0.00000 0.00833 0.00795 2.01051 A13 1.50683 0.01478 0.00000 0.03925 0.03907 1.54589 A14 1.83719 -0.01969 0.00000 -0.04001 -0.04038 1.79681 A15 1.75986 0.00195 0.00000 -0.01921 -0.02034 1.73952 A16 2.08224 -0.00157 0.00000 -0.00115 -0.00069 2.08156 A17 2.11406 -0.00176 0.00000 0.00097 0.00134 2.11540 A18 2.00256 0.00423 0.00000 0.00833 0.00795 2.01051 A19 2.15768 0.01106 0.00000 -0.02161 -0.02223 2.13545 A20 2.05849 -0.00622 0.00000 0.00691 0.00652 2.06501 A21 2.05849 -0.00622 0.00000 0.00702 0.00652 2.06501 A22 2.08224 -0.00157 0.00000 -0.00096 -0.00069 2.08156 A23 2.11406 -0.00176 0.00000 0.00125 0.00134 2.11540 A24 2.00256 0.00423 0.00000 0.00859 0.00795 2.01051 A25 1.50683 0.01478 0.00000 0.03801 0.03907 1.54589 A26 1.75986 0.00195 0.00000 -0.01964 -0.02034 1.73952 A27 1.83719 -0.01969 0.00000 -0.04003 -0.04038 1.79681 A28 1.50683 0.01478 0.00000 0.03801 0.03907 1.54589 A29 1.83719 -0.01969 0.00000 -0.04003 -0.04038 1.79681 A30 1.75986 0.00195 0.00000 -0.01964 -0.02034 1.73952 D1 -2.83945 -0.01520 0.00000 -0.07637 -0.07456 -2.91401 D2 0.44515 -0.00305 0.00000 -0.01299 -0.01290 0.43225 D3 -0.14999 -0.01185 0.00000 -0.05170 -0.05018 -0.20018 D4 3.13461 0.00030 0.00000 0.01168 0.01147 -3.13710 D5 -1.69061 0.02629 0.00000 0.07570 0.07454 -1.61608 D6 2.83945 0.01520 0.00000 0.07447 0.07456 2.91401 D7 0.14999 0.01185 0.00000 0.05174 0.05018 0.20018 D8 1.30797 0.01415 0.00000 0.01233 0.01289 1.32085 D9 -0.44515 0.00305 0.00000 0.01110 0.01290 -0.43225 D10 -3.13461 -0.00030 0.00000 -0.01162 -0.01147 3.13710 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08391 0.00088 0.00000 0.00647 0.00590 2.08981 D13 -2.11196 -0.00102 0.00000 -0.00746 -0.00740 -2.11936 D14 2.11196 0.00102 0.00000 0.00746 0.00740 2.11936 D15 -2.08731 0.00189 0.00000 0.01393 0.01330 -2.07401 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08391 -0.00088 0.00000 -0.00647 -0.00590 -2.08981 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08731 -0.00189 0.00000 -0.01393 -0.01330 2.07401 D20 1.69061 -0.02629 0.00000 -0.07570 -0.07454 1.61608 D21 -1.30797 -0.01415 0.00000 -0.01233 -0.01289 -1.32085 D22 -0.14999 -0.01185 0.00000 -0.05174 -0.05018 -0.20018 D23 3.13461 0.00030 0.00000 0.01162 0.01147 -3.13710 D24 -2.83945 -0.01520 0.00000 -0.07447 -0.07456 -2.91401 D25 0.44515 -0.00305 0.00000 -0.01110 -0.01290 0.43225 D26 0.14999 0.01185 0.00000 0.05170 0.05018 0.20018 D27 2.83945 0.01520 0.00000 0.07637 0.07456 2.91401 D28 -3.13461 -0.00030 0.00000 -0.01168 -0.01147 3.13710 D29 -0.44515 0.00305 0.00000 0.01299 0.01290 -0.43225 D30 1.69061 -0.02629 0.00000 -0.07636 -0.07454 1.61608 D31 -1.30797 -0.01415 0.00000 -0.01298 -0.01289 -1.32085 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08391 -0.00088 0.00000 -0.00633 -0.00590 -2.08981 D34 2.11196 0.00102 0.00000 0.00751 0.00740 2.11936 D35 -2.11196 -0.00102 0.00000 -0.00751 -0.00740 -2.11936 D36 2.08731 -0.00189 0.00000 -0.01383 -0.01330 2.07401 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08391 0.00088 0.00000 0.00633 0.00590 2.08981 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08731 0.00189 0.00000 0.01383 0.01330 -2.07401 D41 -1.69061 0.02629 0.00000 0.07636 0.07454 -1.61608 D42 1.30797 0.01415 0.00000 0.01298 0.01289 1.32085 Item Value Threshold Converged? Maximum Force 0.026290 0.000450 NO RMS Force 0.011612 0.000300 NO Maximum Displacement 0.123402 0.001800 NO RMS Displacement 0.041401 0.001200 NO Predicted change in Energy=-1.663922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047166 -0.447153 0.131134 2 6 0 0.027728 0.189409 1.356895 3 6 0 1.230155 0.410562 2.003865 4 6 0 0.909923 -1.709042 3.193067 5 6 0 -0.283506 -1.870633 2.512679 6 6 0 -0.367398 -2.566757 1.320335 7 1 0 -0.953200 -0.428841 -0.453512 8 1 0 -0.887793 0.350015 1.907780 9 1 0 -1.134242 -1.281221 2.822983 10 1 0 0.475310 -3.157250 0.993519 11 1 0 -1.320745 -2.861606 0.911388 12 1 0 0.858753 -0.619261 -0.430417 13 1 0 1.296721 1.081971 2.845188 14 1 0 2.154384 0.250750 1.469161 15 1 0 1.770942 -2.287240 2.893097 16 1 0 0.929176 -1.350794 4.210088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383225 0.000000 3 C 2.423705 1.383225 0.000000 4 C 3.447291 2.784585 2.451422 0.000000 5 C 2.784585 2.382536 2.784585 1.383225 0.000000 6 C 2.451422 2.784585 3.447291 2.423705 1.383225 7 H 1.078445 2.149890 3.392689 4.290417 3.365345 8 H 2.120991 1.080485 2.120991 3.020507 2.379568 9 H 3.020507 2.379568 3.020507 2.120991 1.080485 10 H 2.891594 3.395954 3.784161 2.669121 2.130501 11 H 2.839081 3.365345 4.290417 3.392689 2.149890 12 H 1.079652 2.130501 2.669121 3.784161 3.395954 13 H 3.392689 2.149890 1.078445 2.839081 3.365345 14 H 2.669121 2.130501 1.079652 2.891594 3.395954 15 H 3.784161 3.395954 2.891594 1.079652 2.130501 16 H 4.290417 3.365345 2.839081 1.078445 2.149890 6 7 8 9 10 6 C 0.000000 7 H 2.839081 0.000000 8 H 3.020507 2.487287 0.000000 9 H 2.120991 3.390391 1.886602 0.000000 10 H 1.079652 3.402758 3.872317 3.075238 0.000000 11 H 1.078445 2.813608 3.390391 2.487287 1.822077 12 H 2.891594 1.822077 3.075238 3.872317 2.935304 13 H 4.290417 4.269206 2.487287 3.390391 4.698339 14 H 3.784161 3.716934 3.075238 3.872317 3.828836 15 H 2.669121 4.698339 3.872317 3.075238 2.458450 16 H 3.392689 5.112974 3.390391 2.487287 3.716934 11 12 13 14 15 11 H 0.000000 12 H 3.402758 0.000000 13 H 5.112974 3.716934 0.000000 14 H 4.698339 2.458450 1.822077 0.000000 15 H 3.716934 3.828836 3.402758 2.935304 0.000000 16 H 4.269206 4.698339 2.813608 3.402758 1.822077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211853 1.225711 -0.202845 2 6 0 0.000000 1.191268 0.463141 3 6 0 1.211853 1.225711 -0.202845 4 6 0 1.211853 -1.225711 -0.202845 5 6 0 0.000000 -1.191268 0.463141 6 6 0 -1.211853 -1.225711 -0.202845 7 1 0 -2.134603 1.406804 0.325152 8 1 0 0.000000 0.943301 1.514787 9 1 0 0.000000 -0.943301 1.514787 10 1 0 -1.229225 -1.467652 -1.254897 11 1 0 -2.134603 -1.406804 0.325152 12 1 0 -1.229225 1.467652 -1.254897 13 1 0 2.134603 1.406804 0.325152 14 1 0 1.229225 1.467652 -1.254897 15 1 0 1.229225 -1.467652 -1.254897 16 1 0 2.134603 -1.406804 0.325152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4538904 3.5305450 2.3015710 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 225.8025075389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.554119356 A.U. after 10 cycles Convg = 0.7390D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002857522 0.000812431 0.013204731 2 6 0.021019250 0.035005985 -0.030369262 3 6 -0.012327393 -0.005546544 -0.000679431 4 6 -0.010739826 0.004961499 -0.006574957 5 6 0.008545076 -0.047560076 0.015954333 6 6 -0.001269954 0.011320474 0.007309206 7 1 0.000945153 -0.006286211 0.006694700 8 1 0.006088881 0.012483828 -0.009870618 9 1 0.001809990 -0.015837977 0.006019298 10 1 -0.002122700 0.004561279 -0.000141434 11 1 0.003181430 0.008515613 -0.001609846 12 1 -0.003098566 -0.001897941 0.003482504 13 1 -0.002687348 -0.008725418 0.001368943 14 1 -0.003505633 -0.002171284 0.002885687 15 1 -0.002529766 0.004287936 -0.000738250 16 1 -0.000451072 0.006076406 -0.006935604 ------------------------------------------------------------------- Cartesian Forces: Max 0.047560076 RMS 0.012019723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021532928 RMS 0.009091033 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 --- 0.04323 0.01223 0.01791 0.01939 0.02297 Eigenvalues --- 0.03469 0.04319 0.00632 0.05661 0.05666 Eigenvalues --- 0.05765 0.05814 0.06416 0.07505 0.07680 Eigenvalues --- 0.07781 0.07897 0.08019 0.08090 0.08235 Eigenvalues --- 0.08539 0.09931 0.12620 0.15624 0.15660 Eigenvalues --- 0.15731 0.17497 0.32776 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34487 0.34598 0.38556 0.40479 0.40491 Eigenvalues --- 0.42635 0.594851000.000001000.000001000.00000 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 -0.00015 0.00000 0.00000 0.00015 0.00000 R6 R7 R8 R9 R10 1 0.48327 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 -0.48327 -0.01219 -0.03119 -0.02660 0.00000 A5 A6 A7 A8 A9 1 0.00745 -0.00745 -0.09247 0.01219 0.03119 A10 A11 A12 A13 A14 1 -0.10314 0.02722 0.02660 -0.09247 0.02722 A15 A16 A17 A18 A19 1 -0.10314 0.03119 0.01219 0.02660 0.00000 A20 A21 A22 A23 A24 1 -0.00745 0.00745 -0.03119 -0.01219 -0.02660 A25 A26 A27 A28 A29 1 0.09247 0.10314 -0.02722 0.09247 -0.02722 A30 D1 D2 D3 D4 1 0.10314 0.22723 0.22806 0.03293 0.03376 D5 D6 D7 D8 D9 1 0.05083 0.22723 0.03293 0.05167 0.22806 D10 D11 D12 D13 D14 1 0.03376 0.00000 0.01178 0.01238 -0.01238 D15 D16 D17 D18 D19 1 -0.00060 0.00000 -0.01178 0.00000 0.00060 D20 D21 D22 D23 D24 1 -0.05083 -0.05167 -0.03293 -0.03376 -0.22723 D25 D26 D27 D28 D29 1 -0.22806 -0.03293 -0.22723 -0.03376 -0.22806 D30 D31 D32 D33 D34 1 0.05083 0.05167 0.00000 0.01178 0.01238 D35 D36 D37 D38 D39 1 -0.01238 -0.00060 0.00000 -0.01178 0.00000 D40 D41 D42 1 0.00060 -0.05083 -0.05167 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 0.9519 Tangent TS vect // Eig F Eigenval 1 R1 0.05418 -0.00015 0.00000 0.04323 2 R2 0.00410 0.00000 -0.03281 0.01223 3 R3 0.00302 0.00000 0.00000 0.01791 4 R4 -0.05418 0.00015 0.00000 0.01939 5 R5 0.00000 0.00000 0.00939 0.02297 6 R6 0.57672 0.48327 0.00000 0.03469 7 R7 -0.00410 0.00000 0.00000 0.04319 8 R8 -0.00302 0.00000 0.00000 0.00632 9 R9 -0.05418 0.00015 0.01658 0.05661 10 R10 -0.00302 0.00000 0.00000 0.05666 11 R11 -0.00410 0.00000 0.00000 0.05765 12 R12 0.05418 -0.00015 0.00000 0.05814 13 R13 0.00000 0.00000 0.00000 0.06416 14 R14 0.00302 0.00000 0.00000 0.07505 15 R15 0.00410 0.00000 0.00410 0.07680 16 R16 -0.57672 -0.48327 0.00000 0.07781 17 A1 -0.02553 -0.01219 0.00999 0.07897 18 A2 -0.01564 -0.03119 0.00000 0.08019 19 A3 -0.02193 -0.02660 0.00000 0.08090 20 A4 0.00000 0.00000 0.00000 0.08235 21 A5 -0.00958 0.00745 0.00783 0.08539 22 A6 0.00958 -0.00745 0.00000 0.09931 23 A7 -0.11087 -0.09247 0.00000 0.12620 24 A8 0.02553 0.01219 0.00000 0.15624 25 A9 0.01564 0.03119 0.00000 0.15660 26 A10 -0.03776 -0.10314 -0.02280 0.15731 27 A11 -0.00274 0.02722 0.00000 0.17497 28 A12 0.02193 0.02660 0.00704 0.32776 29 A13 -0.11087 -0.09247 0.00000 0.34436 30 A14 -0.00274 0.02722 0.00000 0.34436 31 A15 -0.03776 -0.10314 0.00000 0.34436 32 A16 0.01564 0.03119 -0.00255 0.34436 33 A17 0.02553 0.01219 0.00000 0.34441 34 A18 0.02193 0.02660 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00958 -0.00745 -0.01147 0.34487 37 A21 -0.00958 0.00745 0.00000 0.34598 38 A22 -0.01564 -0.03119 0.00000 0.38556 39 A23 -0.02553 -0.01219 0.00000 0.40479 40 A24 -0.02193 -0.02660 -0.00469 0.40491 41 A25 0.11087 0.09247 0.00000 0.42635 42 A26 0.03776 0.10314 0.07019 0.59485 43 A27 0.00274 -0.02722 0.000001000.00000 44 A28 0.11087 0.09247 0.000001000.00000 45 A29 0.00274 -0.02722 0.000001000.00000 46 A30 0.03776 0.10314 0.000001000.00000 47 D1 0.17078 0.22723 0.000001000.00000 48 D2 0.16971 0.22806 0.000001000.00000 49 D3 -0.00377 0.03293 0.000001000.00000 50 D4 -0.00484 0.03376 0.000001000.00000 51 D5 0.06095 0.05083 0.000001000.00000 52 D6 0.17078 0.22723 0.000001000.00000 53 D7 -0.00377 0.03293 0.000001000.00000 54 D8 0.05988 0.05167 0.000001000.00000 55 D9 0.16971 0.22806 0.000001000.00000 56 D10 -0.00484 0.03376 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01194 0.01178 0.000001000.00000 59 D13 -0.00269 0.01238 0.000001000.00000 60 D14 0.00269 -0.01238 0.000001000.00000 61 D15 -0.00925 -0.00060 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01194 -0.01178 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00925 0.00060 0.000001000.00000 66 D20 -0.06095 -0.05083 0.000001000.00000 67 D21 -0.05988 -0.05167 0.000001000.00000 68 D22 0.00377 -0.03293 0.000001000.00000 69 D23 0.00484 -0.03376 0.000001000.00000 70 D24 -0.17078 -0.22723 0.000001000.00000 71 D25 -0.16971 -0.22806 0.000001000.00000 72 D26 0.00377 -0.03293 0.000001000.00000 73 D27 -0.17078 -0.22723 0.000001000.00000 74 D28 0.00484 -0.03376 0.000001000.00000 75 D29 -0.16971 -0.22806 0.000001000.00000 76 D30 0.06095 0.05083 0.000001000.00000 77 D31 0.05988 0.05167 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01194 0.01178 0.000001000.00000 80 D34 -0.00269 0.01238 0.000001000.00000 81 D35 0.00269 -0.01238 0.000001000.00000 82 D36 -0.00925 -0.00060 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01194 -0.01178 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00925 0.00060 0.000001000.00000 87 D41 -0.06095 -0.05083 0.000001000.00000 88 D42 -0.05988 -0.05167 0.000001000.00000 RFO step: Lambda0=4.322557394D-02 Lambda=-3.81783090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04426161 RMS(Int)= 0.00116427 Iteration 2 RMS(Cart)= 0.00153448 RMS(Int)= 0.00034273 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00034273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61392 -0.01740 0.00000 -0.00521 -0.00521 2.60871 R2 2.03797 -0.00453 0.00000 -0.00468 -0.00468 2.03328 R3 2.04025 -0.00411 0.00000 -0.00457 -0.00457 2.03568 R4 2.61392 -0.01740 0.00000 -0.00521 -0.00521 2.60871 R5 2.04182 -0.00834 0.00000 -0.00189 -0.00189 2.03993 R6 4.63252 0.01369 0.00000 -0.09175 -0.09175 4.54077 R7 2.03797 -0.00453 0.00000 -0.00468 -0.00468 2.03328 R8 2.04025 -0.00411 0.00000 -0.00457 -0.00457 2.03568 R9 2.61392 -0.01740 0.00000 -0.00521 -0.00521 2.60871 R10 2.04025 -0.00411 0.00000 -0.00457 -0.00457 2.03568 R11 2.03797 -0.00453 0.00000 -0.00468 -0.00468 2.03328 R12 2.61392 -0.01740 0.00000 -0.00521 -0.00521 2.60871 R13 2.04182 -0.00834 0.00000 -0.00189 -0.00189 2.03993 R14 2.04025 -0.00411 0.00000 -0.00457 -0.00457 2.03568 R15 2.03797 -0.00453 0.00000 -0.00468 -0.00468 2.03328 R16 4.63252 0.01369 0.00000 -0.09175 -0.09175 4.54077 A1 2.11540 -0.00137 0.00000 0.00095 0.00092 2.11632 A2 2.08156 -0.00090 0.00000 -0.00092 -0.00043 2.08113 A3 2.01051 0.00293 0.00000 0.00722 0.00655 2.01706 A4 2.13545 0.00948 0.00000 -0.01527 -0.01567 2.11979 A5 2.06501 -0.00554 0.00000 0.00295 0.00252 2.06753 A6 2.06501 -0.00554 0.00000 0.00295 0.00252 2.06753 A7 1.54589 0.01211 0.00000 0.04194 0.04263 1.58853 A8 2.11540 -0.00137 0.00000 0.00095 0.00092 2.11632 A9 2.08156 -0.00090 0.00000 -0.00092 -0.00043 2.08113 A10 1.73952 0.00173 0.00000 -0.01420 -0.01473 1.72478 A11 1.79681 -0.01613 0.00000 -0.04695 -0.04721 1.74960 A12 2.01051 0.00293 0.00000 0.00722 0.00655 2.01706 A13 1.54589 0.01211 0.00000 0.04194 0.04263 1.58853 A14 1.79681 -0.01613 0.00000 -0.04695 -0.04721 1.74960 A15 1.73952 0.00173 0.00000 -0.01420 -0.01473 1.72478 A16 2.08156 -0.00090 0.00000 -0.00092 -0.00043 2.08113 A17 2.11540 -0.00137 0.00000 0.00095 0.00092 2.11632 A18 2.01051 0.00293 0.00000 0.00722 0.00655 2.01706 A19 2.13545 0.00948 0.00000 -0.01527 -0.01567 2.11979 A20 2.06501 -0.00554 0.00000 0.00295 0.00252 2.06753 A21 2.06501 -0.00554 0.00000 0.00295 0.00252 2.06753 A22 2.08156 -0.00090 0.00000 -0.00092 -0.00043 2.08113 A23 2.11540 -0.00137 0.00000 0.00095 0.00092 2.11632 A24 2.01051 0.00293 0.00000 0.00722 0.00655 2.01706 A25 1.54589 0.01211 0.00000 0.04194 0.04263 1.58853 A26 1.73952 0.00173 0.00000 -0.01420 -0.01473 1.72478 A27 1.79681 -0.01613 0.00000 -0.04695 -0.04721 1.74960 A28 1.54589 0.01211 0.00000 0.04194 0.04263 1.58853 A29 1.79681 -0.01613 0.00000 -0.04695 -0.04721 1.74960 A30 1.73952 0.00173 0.00000 -0.01420 -0.01473 1.72478 D1 -2.91401 -0.01222 0.00000 -0.06809 -0.06785 -2.98186 D2 0.43225 -0.00235 0.00000 -0.01507 -0.01501 0.41723 D3 -0.20018 -0.00977 0.00000 -0.04694 -0.04691 -0.24708 D4 -3.13710 0.00011 0.00000 0.00608 0.00592 -3.13118 D5 -1.61608 0.02153 0.00000 0.07717 0.07692 -1.53915 D6 2.91401 0.01222 0.00000 0.06809 0.06785 2.98186 D7 0.20018 0.00977 0.00000 0.04694 0.04691 0.24708 D8 1.32085 0.01166 0.00000 0.02414 0.02409 1.34494 D9 -0.43225 0.00235 0.00000 0.01507 0.01501 -0.41723 D10 3.13710 -0.00011 0.00000 -0.00608 -0.00592 3.13118 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08981 0.00045 0.00000 0.00474 0.00420 2.09401 D13 -2.11936 -0.00097 0.00000 -0.00763 -0.00758 -2.12694 D14 2.11936 0.00097 0.00000 0.00763 0.00758 2.12694 D15 -2.07401 0.00142 0.00000 0.01237 0.01178 -2.06223 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08981 -0.00045 0.00000 -0.00474 -0.00420 -2.09401 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07401 -0.00142 0.00000 -0.01237 -0.01178 2.06223 D20 1.61608 -0.02153 0.00000 -0.07717 -0.07692 1.53915 D21 -1.32085 -0.01166 0.00000 -0.02414 -0.02409 -1.34494 D22 -0.20018 -0.00977 0.00000 -0.04694 -0.04691 -0.24708 D23 -3.13710 0.00011 0.00000 0.00608 0.00592 -3.13118 D24 -2.91401 -0.01222 0.00000 -0.06809 -0.06785 -2.98186 D25 0.43225 -0.00235 0.00000 -0.01507 -0.01501 0.41723 D26 0.20018 0.00977 0.00000 0.04694 0.04691 0.24708 D27 2.91401 0.01222 0.00000 0.06809 0.06785 2.98186 D28 3.13710 -0.00011 0.00000 -0.00608 -0.00592 3.13118 D29 -0.43225 0.00235 0.00000 0.01507 0.01501 -0.41723 D30 1.61608 -0.02153 0.00000 -0.07717 -0.07692 1.53915 D31 -1.32085 -0.01166 0.00000 -0.02415 -0.02409 -1.34494 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08981 -0.00045 0.00000 -0.00474 -0.00420 -2.09401 D34 2.11936 0.00097 0.00000 0.00763 0.00758 2.12694 D35 -2.11936 -0.00097 0.00000 -0.00763 -0.00758 -2.12694 D36 2.07401 -0.00142 0.00000 -0.01237 -0.01178 2.06223 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08981 0.00045 0.00000 0.00474 0.00420 2.09401 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07401 0.00142 0.00000 0.01237 0.01178 -2.06223 D41 -1.61608 0.02153 0.00000 0.07717 0.07692 -1.53915 D42 1.32085 0.01166 0.00000 0.02415 0.02409 1.34494 Item Value Threshold Converged? Maximum Force 0.021533 0.000450 NO RMS Force 0.009091 0.000300 NO Maximum Displacement 0.142605 0.001800 NO RMS Displacement 0.044417 0.001200 NO Predicted change in Energy=-1.431930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048313 -0.464575 0.149813 2 6 0 0.023042 0.223276 1.344580 3 6 0 1.220930 0.387716 2.010703 4 6 0 0.907041 -1.689909 3.176352 5 6 0 -0.297243 -1.896677 2.533977 6 6 0 -0.362203 -2.542200 1.315463 7 1 0 -0.948627 -0.468245 -0.439362 8 1 0 -0.893800 0.425478 1.877315 9 1 0 -1.160953 -1.342791 2.869401 10 1 0 0.495859 -3.090556 0.964082 11 1 0 -1.305633 -2.831255 0.886402 12 1 0 0.859803 -0.681625 -0.387446 13 1 0 1.301928 1.042992 2.860267 14 1 0 2.143117 0.180114 1.494072 15 1 0 1.779173 -2.228817 2.845600 16 1 0 0.944922 -1.320018 4.186031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380470 0.000000 3 C 2.408378 1.380470 0.000000 4 C 3.402069 2.792332 2.402871 0.000000 5 C 2.792332 2.451826 2.792332 1.380470 0.000000 6 C 2.402871 2.792332 3.402069 2.408378 1.380470 7 H 1.075968 2.145878 3.382672 4.243743 3.362360 8 H 2.119270 1.079487 2.119270 3.066820 2.485858 9 H 3.066820 2.485858 3.066820 2.119270 1.079487 10 H 2.802666 3.368949 3.703987 2.650476 2.125778 11 H 2.779315 3.362360 4.243743 3.382672 2.145878 12 H 1.077234 2.125778 2.650476 3.703987 3.368949 13 H 3.382672 2.145878 1.075968 2.779315 3.362360 14 H 2.650476 2.125778 1.077234 2.802666 3.368949 15 H 3.703987 3.368949 2.802666 1.077234 2.125778 16 H 4.243743 3.362360 2.779315 1.075968 2.145878 6 7 8 9 10 6 C 0.000000 7 H 2.779315 0.000000 8 H 3.066820 2.483695 0.000000 9 H 2.119270 3.428968 2.045087 0.000000 10 H 1.077234 3.306465 3.889427 3.070822 0.000000 11 H 1.075968 2.732932 3.428968 2.483695 1.821715 12 H 2.802666 1.821715 3.070822 3.889427 2.786042 13 H 4.243743 4.270409 2.483695 3.428968 4.618602 14 H 3.703987 3.703704 3.070822 3.889427 3.700221 15 H 2.650476 4.618602 3.889427 3.070822 2.435077 16 H 3.382672 5.070040 3.428968 2.483695 3.703704 11 12 13 14 15 11 H 0.000000 12 H 3.306465 0.000000 13 H 5.070040 3.703704 0.000000 14 H 4.618602 2.435077 1.821715 0.000000 15 H 3.703704 3.700221 3.306465 2.786042 0.000000 16 H 4.270409 4.618602 2.732932 3.306465 1.821715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204189 1.201436 -0.203874 2 6 0 0.000000 1.225913 0.470683 3 6 0 1.204189 1.201436 -0.203874 4 6 0 1.204189 -1.201436 -0.203874 5 6 0 0.000000 -1.225913 0.470683 6 6 0 -1.204189 -1.201436 -0.203874 7 1 0 -2.135204 1.366466 0.309627 8 1 0 0.000000 1.022544 1.530840 9 1 0 0.000000 -1.022544 1.530840 10 1 0 -1.217539 -1.393021 -1.263851 11 1 0 -2.135204 -1.366466 0.309627 12 1 0 -1.217539 1.393021 -1.263851 13 1 0 2.135204 1.366466 0.309627 14 1 0 1.217539 1.393021 -1.263851 15 1 0 1.217539 -1.393021 -1.263851 16 1 0 2.135204 -1.366466 0.309627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4797875 3.5673859 2.3314024 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.5457544622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.568488163 A.U. after 10 cycles Convg = 0.7519D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005258394 -0.002171477 0.011611814 2 6 0.019494433 0.023997264 -0.024287224 3 6 -0.010984318 -0.006016408 0.003216804 4 6 -0.008842638 0.008159289 -0.004736455 5 6 0.010329992 -0.036661804 0.009745477 6 6 -0.003116713 0.012004221 0.003658555 7 1 0.000211040 -0.004343648 0.004660519 8 1 0.004665821 0.009930218 -0.007730444 9 1 0.001283601 -0.012456560 0.004829633 10 1 -0.001502055 0.002589819 -0.000275554 11 1 0.001775736 0.006013015 -0.001150075 12 1 -0.002070751 -0.001174361 0.001836335 13 1 -0.002081590 -0.005883138 0.001299202 14 1 -0.001977984 -0.001112068 0.001972345 15 1 -0.001409287 0.002652112 -0.000139543 16 1 -0.000516894 0.004473525 -0.004511392 ------------------------------------------------------------------- Cartesian Forces: Max 0.036661804 RMS 0.009486072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016959647 RMS 0.006834875 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 --- 0.04286 0.01457 0.01753 0.01959 0.02499 Eigenvalues --- 0.03600 0.00620 0.04500 0.05736 0.05741 Eigenvalues --- 0.05807 0.05990 0.06621 0.07603 0.07645 Eigenvalues --- 0.07746 0.07788 0.07843 0.07963 0.08379 Eigenvalues --- 0.08847 0.09641 0.13060 0.15416 0.15457 Eigenvalues --- 0.15662 0.17653 0.32730 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34598 0.38553 0.40424 0.40546 Eigenvalues --- 0.42638 0.587451000.000001000.000001000.00000 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 0.00009 0.00000 0.00000 -0.00009 0.00000 R6 R7 R8 R9 R10 1 0.47546 0.00000 0.00000 -0.00009 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00009 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47546 -0.00225 -0.03389 -0.02905 0.00000 A5 A6 A7 A8 A9 1 0.00960 -0.00960 -0.09114 0.00225 0.03389 A10 A11 A12 A13 A14 1 -0.10324 0.02996 0.02905 -0.09114 0.02996 A15 A16 A17 A18 A19 1 -0.10324 0.03389 0.00225 0.02905 0.00000 A20 A21 A22 A23 A24 1 -0.00960 0.00960 -0.03389 -0.00225 -0.02905 A25 A26 A27 A28 A29 1 0.09114 0.10324 -0.02996 0.09114 -0.02996 A30 D1 D2 D3 D4 1 0.10324 0.22900 0.23037 0.03784 0.03921 D5 D6 D7 D8 D9 1 0.05106 0.22900 0.03784 0.05243 0.23037 D10 D11 D12 D13 D14 1 0.03921 0.00000 0.01849 0.02749 -0.02749 D15 D16 D17 D18 D19 1 -0.00900 0.00000 -0.01849 0.00000 0.00900 D20 D21 D22 D23 D24 1 -0.05106 -0.05243 -0.03784 -0.03921 -0.22900 D25 D26 D27 D28 D29 1 -0.23037 -0.03784 -0.22900 -0.03921 -0.23037 D30 D31 D32 D33 D34 1 0.05106 0.05243 0.00000 0.01849 0.02749 D35 D36 D37 D38 D39 1 -0.02749 -0.00900 0.00000 -0.01849 0.00000 D40 D41 D42 1 0.00900 -0.05106 -0.05243 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9443 Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.00009 0.00000 0.04286 2 R2 0.00410 0.00000 -0.02743 0.01457 3 R3 0.00302 0.00000 0.00000 0.01753 4 R4 -0.05419 -0.00009 0.00000 0.01959 5 R5 0.00000 0.00000 0.01456 0.02499 6 R6 0.57681 0.47546 0.00000 0.03600 7 R7 -0.00410 0.00000 0.00000 0.00620 8 R8 -0.00302 0.00000 0.00000 0.04500 9 R9 -0.05419 -0.00009 0.00000 0.05736 10 R10 -0.00302 0.00000 0.00000 0.05741 11 R11 -0.00410 0.00000 -0.01396 0.05807 12 R12 0.05419 0.00009 0.00000 0.05990 13 R13 0.00000 0.00000 0.00000 0.06621 14 R14 0.00302 0.00000 0.00000 0.07603 15 R15 0.00410 0.00000 0.00769 0.07645 16 R16 -0.57681 -0.47546 0.00000 0.07746 17 A1 -0.02629 -0.00225 0.00000 0.07788 18 A2 -0.01345 -0.03389 -0.00379 0.07843 19 A3 -0.02040 -0.02905 0.00000 0.07963 20 A4 0.00000 0.00000 0.00000 0.08379 21 A5 -0.00962 0.00960 0.00752 0.08847 22 A6 0.00962 -0.00960 0.00000 0.09641 23 A7 -0.11020 -0.09114 0.00000 0.13060 24 A8 0.02629 0.00225 0.00000 0.15416 25 A9 0.01345 0.03389 0.00000 0.15457 26 A10 -0.03764 -0.10324 -0.01608 0.15662 27 A11 -0.00323 0.02996 0.00000 0.17653 28 A12 0.02040 0.02905 0.00635 0.32730 29 A13 -0.11020 -0.09114 0.00000 0.34436 30 A14 -0.00323 0.02996 0.00000 0.34436 31 A15 -0.03764 -0.10324 0.00000 0.34436 32 A16 0.01345 0.03389 -0.00106 0.34437 33 A17 0.02629 0.00225 0.00000 0.34441 34 A18 0.02040 0.02905 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00962 -0.00960 -0.00716 0.34497 37 A21 -0.00962 0.00960 0.00000 0.34598 38 A22 -0.01345 -0.03389 0.00000 0.38553 39 A23 -0.02629 -0.00225 0.00000 0.40424 40 A24 -0.02040 -0.02905 -0.00105 0.40546 41 A25 0.11020 0.09114 0.00000 0.42638 42 A26 0.03764 0.10324 0.04969 0.58745 43 A27 0.00323 -0.02996 0.000001000.00000 44 A28 0.11020 0.09114 0.000001000.00000 45 A29 0.00323 -0.02996 0.000001000.00000 46 A30 0.03764 0.10324 0.000001000.00000 47 D1 0.17102 0.22900 0.000001000.00000 48 D2 0.16964 0.23037 0.000001000.00000 49 D3 -0.00368 0.03784 0.000001000.00000 50 D4 -0.00505 0.03921 0.000001000.00000 51 D5 0.06174 0.05106 0.000001000.00000 52 D6 0.17102 0.22900 0.000001000.00000 53 D7 -0.00368 0.03784 0.000001000.00000 54 D8 0.06037 0.05243 0.000001000.00000 55 D9 0.16964 0.23037 0.000001000.00000 56 D10 -0.00505 0.03921 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01075 0.01849 0.000001000.00000 59 D13 -0.00101 0.02749 0.000001000.00000 60 D14 0.00101 -0.02749 0.000001000.00000 61 D15 -0.00974 -0.00900 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01075 -0.01849 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00974 0.00900 0.000001000.00000 66 D20 -0.06174 -0.05106 0.000001000.00000 67 D21 -0.06037 -0.05243 0.000001000.00000 68 D22 0.00368 -0.03784 0.000001000.00000 69 D23 0.00505 -0.03921 0.000001000.00000 70 D24 -0.17102 -0.22900 0.000001000.00000 71 D25 -0.16964 -0.23037 0.000001000.00000 72 D26 0.00368 -0.03784 0.000001000.00000 73 D27 -0.17102 -0.22900 0.000001000.00000 74 D28 0.00505 -0.03921 0.000001000.00000 75 D29 -0.16964 -0.23037 0.000001000.00000 76 D30 0.06174 0.05106 0.000001000.00000 77 D31 0.06037 0.05243 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01075 0.01849 0.000001000.00000 80 D34 -0.00101 0.02749 0.000001000.00000 81 D35 0.00101 -0.02749 0.000001000.00000 82 D36 -0.00974 -0.00900 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01075 -0.01849 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00974 0.00900 0.000001000.00000 87 D41 -0.06174 -0.05106 0.000001000.00000 88 D42 -0.06037 -0.05243 0.000001000.00000 RFO step: Lambda0=4.285779539D-02 Lambda=-2.98379535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04445294 RMS(Int)= 0.00104166 Iteration 2 RMS(Cart)= 0.00153156 RMS(Int)= 0.00024660 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00024660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60871 -0.01134 0.00000 -0.00226 -0.00226 2.60645 R2 2.03328 -0.00271 0.00000 -0.00270 -0.00270 2.03059 R3 2.03568 -0.00242 0.00000 -0.00254 -0.00254 2.03314 R4 2.60871 -0.01134 0.00000 -0.00226 -0.00226 2.60645 R5 2.03993 -0.00592 0.00000 -0.00116 -0.00116 2.03877 R6 4.54077 0.00765 0.00000 -0.10496 -0.10496 4.43581 R7 2.03328 -0.00271 0.00000 -0.00270 -0.00270 2.03059 R8 2.03568 -0.00242 0.00000 -0.00254 -0.00254 2.03314 R9 2.60871 -0.01134 0.00000 -0.00226 -0.00226 2.60645 R10 2.03568 -0.00242 0.00000 -0.00254 -0.00254 2.03314 R11 2.03328 -0.00271 0.00000 -0.00270 -0.00270 2.03059 R12 2.60871 -0.01134 0.00000 -0.00226 -0.00226 2.60645 R13 2.03993 -0.00592 0.00000 -0.00116 -0.00116 2.03877 R14 2.03568 -0.00242 0.00000 -0.00254 -0.00254 2.03314 R15 2.03328 -0.00271 0.00000 -0.00270 -0.00270 2.03059 R16 4.54077 0.00765 0.00000 -0.10496 -0.10496 4.43581 A1 2.11632 -0.00113 0.00000 -0.00034 -0.00045 2.11587 A2 2.08113 -0.00033 0.00000 -0.00008 0.00049 2.08163 A3 2.01706 0.00181 0.00000 0.00414 0.00364 2.02071 A4 2.11979 0.00837 0.00000 -0.00557 -0.00583 2.11396 A5 2.06753 -0.00495 0.00000 -0.00202 -0.00231 2.06522 A6 2.06753 -0.00495 0.00000 -0.00202 -0.00231 2.06522 A7 1.58853 0.00932 0.00000 0.04269 0.04280 1.63133 A8 2.11632 -0.00113 0.00000 -0.00034 -0.00045 2.11587 A9 2.08113 -0.00033 0.00000 -0.00008 0.00049 2.08163 A10 1.72478 0.00171 0.00000 -0.00754 -0.00774 1.71704 A11 1.74960 -0.01249 0.00000 -0.04651 -0.04661 1.70299 A12 2.01706 0.00181 0.00000 0.00414 0.00364 2.02071 A13 1.58853 0.00932 0.00000 0.04269 0.04280 1.63133 A14 1.74960 -0.01249 0.00000 -0.04651 -0.04661 1.70299 A15 1.72478 0.00171 0.00000 -0.00754 -0.00774 1.71704 A16 2.08113 -0.00033 0.00000 -0.00008 0.00049 2.08163 A17 2.11632 -0.00113 0.00000 -0.00034 -0.00045 2.11587 A18 2.01706 0.00181 0.00000 0.00414 0.00364 2.02071 A19 2.11979 0.00837 0.00000 -0.00557 -0.00583 2.11396 A20 2.06753 -0.00495 0.00000 -0.00202 -0.00231 2.06522 A21 2.06753 -0.00495 0.00000 -0.00202 -0.00231 2.06522 A22 2.08113 -0.00033 0.00000 -0.00008 0.00049 2.08163 A23 2.11632 -0.00113 0.00000 -0.00034 -0.00045 2.11587 A24 2.01706 0.00181 0.00000 0.00414 0.00364 2.02071 A25 1.58853 0.00932 0.00000 0.04269 0.04280 1.63133 A26 1.72478 0.00171 0.00000 -0.00754 -0.00774 1.71704 A27 1.74960 -0.01249 0.00000 -0.04651 -0.04661 1.70299 A28 1.58853 0.00932 0.00000 0.04269 0.04280 1.63133 A29 1.74960 -0.01249 0.00000 -0.04651 -0.04661 1.70299 A30 1.72478 0.00171 0.00000 -0.00754 -0.00774 1.71704 D1 -2.98186 -0.00930 0.00000 -0.05839 -0.05834 -3.04019 D2 0.41723 -0.00173 0.00000 -0.01531 -0.01529 0.40194 D3 -0.24708 -0.00787 0.00000 -0.04693 -0.04694 -0.29402 D4 -3.13118 -0.00031 0.00000 -0.00384 -0.00389 -3.13507 D5 -1.53915 0.01696 0.00000 0.07601 0.07596 -1.46320 D6 2.98186 0.00930 0.00000 0.05840 0.05834 3.04019 D7 0.24708 0.00787 0.00000 0.04693 0.04694 0.29402 D8 1.34494 0.00939 0.00000 0.03292 0.03291 1.37786 D9 -0.41723 0.00173 0.00000 0.01531 0.01529 -0.40194 D10 3.13118 0.00031 0.00000 0.00384 0.00389 3.13507 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09401 0.00014 0.00000 0.00346 0.00289 2.09690 D13 -2.12694 -0.00086 0.00000 -0.00704 -0.00714 -2.13408 D14 2.12694 0.00086 0.00000 0.00704 0.00714 2.13408 D15 -2.06223 0.00101 0.00000 0.01050 0.01003 -2.05221 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09401 -0.00014 0.00000 -0.00346 -0.00289 -2.09690 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06223 -0.00101 0.00000 -0.01050 -0.01003 2.05221 D20 1.53915 -0.01696 0.00000 -0.07601 -0.07596 1.46320 D21 -1.34494 -0.00939 0.00000 -0.03292 -0.03291 -1.37786 D22 -0.24708 -0.00787 0.00000 -0.04693 -0.04694 -0.29402 D23 -3.13118 -0.00031 0.00000 -0.00384 -0.00389 -3.13507 D24 -2.98186 -0.00930 0.00000 -0.05840 -0.05834 -3.04019 D25 0.41723 -0.00173 0.00000 -0.01531 -0.01529 0.40194 D26 0.24708 0.00787 0.00000 0.04693 0.04694 0.29402 D27 2.98186 0.00930 0.00000 0.05839 0.05834 3.04019 D28 3.13118 0.00031 0.00000 0.00384 0.00389 3.13507 D29 -0.41723 0.00173 0.00000 0.01531 0.01529 -0.40194 D30 1.53915 -0.01696 0.00000 -0.07601 -0.07596 1.46320 D31 -1.34494 -0.00939 0.00000 -0.03292 -0.03291 -1.37786 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09401 -0.00014 0.00000 -0.00346 -0.00289 -2.09690 D34 2.12694 0.00086 0.00000 0.00704 0.00714 2.13408 D35 -2.12694 -0.00086 0.00000 -0.00704 -0.00714 -2.13408 D36 2.06223 -0.00101 0.00000 -0.01050 -0.01003 2.05221 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09401 0.00014 0.00000 0.00346 0.00289 2.09690 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06223 0.00101 0.00000 0.01050 0.01003 -2.05221 D41 -1.53915 0.01696 0.00000 0.07601 0.07596 -1.46320 D42 1.34494 0.00939 0.00000 0.03292 0.03291 1.37786 Item Value Threshold Converged? Maximum Force 0.016960 0.000450 NO RMS Force 0.006835 0.000300 NO Maximum Displacement 0.142970 0.001800 NO RMS Displacement 0.044463 0.001200 NO Predicted change in Energy=-1.130020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052620 -0.486557 0.166722 2 6 0 0.026355 0.250572 1.329819 3 6 0 1.213445 0.363600 2.022951 4 6 0 0.906811 -1.666000 3.161655 5 6 0 -0.302080 -1.923326 2.549482 6 6 0 -0.359254 -2.516157 1.305426 7 1 0 -0.950256 -0.501135 -0.423763 8 1 0 -0.890441 0.501134 1.840373 9 1 0 -1.179481 -1.412006 2.913738 10 1 0 0.508978 -3.024903 0.924781 11 1 0 -1.297800 -2.801513 0.866861 12 1 0 0.852663 -0.750070 -0.351512 13 1 0 1.300768 1.010417 2.876554 14 1 0 2.136208 0.111824 1.530346 15 1 0 1.792523 -2.163009 2.806638 16 1 0 0.953224 -1.289961 4.167179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379272 0.000000 3 C 2.402347 1.379272 0.000000 4 C 3.358753 2.793578 2.347327 0.000000 5 C 2.793578 2.514216 2.793578 1.379272 0.000000 6 C 2.347327 2.793578 3.358753 2.402347 1.379272 7 H 1.074540 2.143335 3.378725 4.202480 3.359009 8 H 2.116267 1.078871 2.116267 3.110044 2.593648 9 H 3.110044 2.593648 3.110044 2.116267 1.078871 10 H 2.707997 3.335524 3.631006 2.647357 2.123898 11 H 2.720237 3.359009 4.202480 3.378725 2.143335 12 H 1.075891 2.123898 2.647357 3.631006 3.335524 13 H 3.378725 2.143335 1.074540 2.720237 3.359009 14 H 2.647357 2.123898 1.075891 2.707997 3.335524 15 H 3.631006 3.335524 2.707997 1.075891 2.123898 16 H 4.202480 3.359009 2.720237 1.074540 2.143335 6 7 8 9 10 6 C 0.000000 7 H 2.720237 0.000000 8 H 3.110044 2.476779 0.000000 9 H 2.116267 3.467153 2.212637 0.000000 10 H 1.075891 3.212062 3.902515 3.067292 0.000000 11 H 1.074540 2.660496 3.467153 2.476779 1.821457 12 H 2.707997 1.821457 3.067292 3.902515 2.630952 13 H 4.202480 4.271299 2.476779 3.467153 4.551940 14 H 3.631006 3.704123 3.067292 3.902515 3.585198 15 H 2.647357 4.551940 3.902515 3.067292 2.435516 16 H 3.378725 5.032120 3.467153 2.476779 3.704123 11 12 13 14 15 11 H 0.000000 12 H 3.212062 0.000000 13 H 5.032120 3.704123 0.000000 14 H 4.551940 2.435516 1.821457 0.000000 15 H 3.704123 3.585198 3.212062 2.630952 0.000000 16 H 4.271299 4.551940 2.660496 3.212062 1.821457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201174 1.173664 -0.202545 2 6 0 0.000000 1.257108 0.470218 3 6 0 1.201174 1.173664 -0.202545 4 6 0 1.201174 -1.173664 -0.202545 5 6 0 0.000000 -1.257108 0.470218 6 6 0 -1.201174 -1.173664 -0.202545 7 1 0 -2.135650 1.330248 0.304282 8 1 0 0.000000 1.106319 1.538499 9 1 0 0.000000 -1.106319 1.538499 10 1 0 -1.217758 -1.315476 -1.268920 11 1 0 -2.135650 -1.330248 0.304282 12 1 0 -1.217758 1.315476 -1.268920 13 1 0 2.135650 1.330248 0.304282 14 1 0 1.217758 1.315476 -1.268920 15 1 0 1.217758 -1.315476 -1.268920 16 1 0 2.135650 -1.330248 0.304282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4913063 3.6220769 2.3588950 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 227.2906029512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.579833570 A.U. after 10 cycles Convg = 0.6597D-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 -0.005802304 -0.003929526 0.010522486 2 6 0.016975127 0.016406293 -0.019092219 3 6 -0.009683171 -0.006535510 0.004832589 4 6 -0.007263848 0.009477891 -0.004151711 5 6 0.010269873 -0.027975514 0.005808144 6 6 -0.003382981 0.012083875 0.001538186 7 1 -0.000045017 -0.002647464 0.003124418 8 1 0.003724240 0.008115776 -0.006257208 9 1 0.000970754 -0.010109442 0.003968030 10 1 -0.001221749 0.001015113 -0.000078167 11 1 0.000950567 0.003942267 -0.000572743 12 1 -0.001419271 -0.000292280 0.000655345 13 1 -0.001577071 -0.003676231 0.000878213 14 1 -0.001055592 -0.000048071 0.001188549 15 1 -0.000858070 0.001259322 0.000455038 16 1 -0.000581486 0.002913501 -0.002818949 ------------------------------------------------------------------- Cartesian Forces: Max 0.027975514 RMS 0.007634867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013293969 RMS 0.005159622 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 --- 0.04251 0.01591 0.01701 0.01975 0.02590 Eigenvalues --- 0.03713 0.00612 0.04706 0.05680 0.05760 Eigenvalues --- 0.06028 0.06117 0.06763 0.07489 0.07495 Eigenvalues --- 0.07764 0.07773 0.07878 0.07888 0.08573 Eigenvalues --- 0.09064 0.09322 0.13562 0.15236 0.15268 Eigenvalues --- 0.15518 0.17902 0.32668 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34498 0.34598 0.38531 0.40399 0.40531 Eigenvalues --- 0.42609 0.582051000.000001000.000001000.00000 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 0.00029 0.00000 0.00000 -0.00029 0.00000 R6 R7 R8 R9 R10 1 0.46339 0.00000 0.00000 -0.00029 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00029 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46339 0.00801 -0.03794 -0.03221 0.00000 A5 A6 A7 A8 A9 1 0.01132 -0.01132 -0.08905 -0.00801 0.03794 A10 A11 A12 A13 A14 1 -0.10430 0.03332 0.03221 -0.08905 0.03332 A15 A16 A17 A18 A19 1 -0.10430 0.03794 -0.00801 0.03221 0.00000 A20 A21 A22 A23 A24 1 -0.01132 0.01132 -0.03794 0.00801 -0.03221 A25 A26 A27 A28 A29 1 0.08905 0.10430 -0.03332 0.08905 -0.03332 A30 D1 D2 D3 D4 1 0.10430 0.23142 0.23331 0.04311 0.04500 D5 D6 D7 D8 D9 1 0.04997 0.23142 0.04311 0.05186 0.23331 D10 D11 D12 D13 D14 1 0.04500 0.00000 0.02676 0.04430 -0.04430 D15 D16 D17 D18 D19 1 -0.01754 0.00000 -0.02676 0.00000 0.01754 D20 D21 D22 D23 D24 1 -0.04997 -0.05186 -0.04311 -0.04500 -0.23142 D25 D26 D27 D28 D29 1 -0.23331 -0.04311 -0.23142 -0.04500 -0.23331 D30 D31 D32 D33 D34 1 0.04997 0.05186 0.00000 0.02676 0.04430 D35 D36 D37 D38 D39 1 -0.04430 -0.01754 0.00000 -0.02676 0.00000 D40 D41 D42 1 0.01754 -0.04997 -0.05186 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9318 Tangent TS vect // Eig F Eigenval 1 R1 0.05417 0.00029 0.00000 0.04251 2 R2 0.00410 0.00000 -0.02276 0.01591 3 R3 0.00302 0.00000 0.00000 0.01701 4 R4 -0.05417 -0.00029 0.00000 0.01975 5 R5 0.00000 0.00000 0.01390 0.02590 6 R6 0.57747 0.46339 0.00000 0.03713 7 R7 -0.00410 0.00000 0.00000 0.00612 8 R8 -0.00302 0.00000 0.00000 0.04706 9 R9 -0.05417 -0.00029 0.00000 0.05680 10 R10 -0.00302 0.00000 0.00000 0.05760 11 R11 -0.00410 0.00000 -0.01134 0.06028 12 R12 0.05417 0.00029 0.00000 0.06117 13 R13 0.00000 0.00000 0.00000 0.06763 14 R14 0.00302 0.00000 -0.00743 0.07489 15 R15 0.00410 0.00000 0.00000 0.07495 16 R16 -0.57747 -0.46339 0.00000 0.07764 17 A1 -0.02783 0.00801 0.00000 0.07773 18 A2 -0.01160 -0.03794 0.00000 0.07878 19 A3 -0.01913 -0.03221 0.00019 0.07888 20 A4 0.00000 0.00000 0.00000 0.08573 21 A5 -0.00943 0.01132 0.00589 0.09064 22 A6 0.00943 -0.01132 0.00000 0.09322 23 A7 -0.10972 -0.08905 0.00000 0.13562 24 A8 0.02783 -0.00801 0.00000 0.15236 25 A9 0.01160 0.03794 0.00000 0.15268 26 A10 -0.03808 -0.10430 -0.01114 0.15518 27 A11 -0.00308 0.03332 0.00000 0.17902 28 A12 0.01913 0.03221 0.00506 0.32668 29 A13 -0.10972 -0.08905 0.00000 0.34436 30 A14 -0.00308 0.03332 0.00000 0.34436 31 A15 -0.03808 -0.10430 0.00000 0.34436 32 A16 0.01160 0.03794 -0.00052 0.34437 33 A17 0.02783 -0.00801 0.00000 0.34441 34 A18 0.01913 0.03221 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00943 -0.01132 -0.00441 0.34498 37 A21 -0.00943 0.01132 0.00000 0.34598 38 A22 -0.01160 -0.03794 0.00000 0.38531 39 A23 -0.02783 0.00801 0.00000 0.40399 40 A24 -0.01913 -0.03221 0.00034 0.40531 41 A25 0.10972 0.08905 0.00000 0.42609 42 A26 0.03808 0.10430 0.03526 0.58205 43 A27 0.00308 -0.03332 0.000001000.00000 44 A28 0.10972 0.08905 0.000001000.00000 45 A29 0.00308 -0.03332 0.000001000.00000 46 A30 0.03808 0.10430 0.000001000.00000 47 D1 0.17080 0.23142 0.000001000.00000 48 D2 0.16922 0.23331 0.000001000.00000 49 D3 -0.00389 0.04311 0.000001000.00000 50 D4 -0.00547 0.04500 0.000001000.00000 51 D5 0.06157 0.04997 0.000001000.00000 52 D6 0.17080 0.23142 0.000001000.00000 53 D7 -0.00389 0.04311 0.000001000.00000 54 D8 0.05999 0.05186 0.000001000.00000 55 D9 0.16922 0.23331 0.000001000.00000 56 D10 -0.00547 0.04500 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00936 0.02676 0.000001000.00000 59 D13 0.00109 0.04430 0.000001000.00000 60 D14 -0.00109 -0.04430 0.000001000.00000 61 D15 -0.01045 -0.01754 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00936 -0.02676 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01045 0.01754 0.000001000.00000 66 D20 -0.06157 -0.04997 0.000001000.00000 67 D21 -0.05999 -0.05186 0.000001000.00000 68 D22 0.00389 -0.04311 0.000001000.00000 69 D23 0.00547 -0.04500 0.000001000.00000 70 D24 -0.17080 -0.23142 0.000001000.00000 71 D25 -0.16922 -0.23331 0.000001000.00000 72 D26 0.00389 -0.04311 0.000001000.00000 73 D27 -0.17080 -0.23142 0.000001000.00000 74 D28 0.00547 -0.04500 0.000001000.00000 75 D29 -0.16922 -0.23331 0.000001000.00000 76 D30 0.06157 0.04997 0.000001000.00000 77 D31 0.05999 0.05186 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00936 0.02676 0.000001000.00000 80 D34 0.00109 0.04430 0.000001000.00000 81 D35 -0.00109 -0.04430 0.000001000.00000 82 D36 -0.01045 -0.01754 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00936 -0.02676 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01045 0.01754 0.000001000.00000 87 D41 -0.06157 -0.04997 0.000001000.00000 88 D42 -0.05999 -0.05186 0.000001000.00000 RFO step: Lambda0=4.250868157D-02 Lambda=-2.26977994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04328763 RMS(Int)= 0.00101832 Iteration 2 RMS(Cart)= 0.00154720 RMS(Int)= 0.00020259 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00020259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60645 -0.00771 0.00000 -0.00148 -0.00148 2.60497 R2 2.03059 -0.00164 0.00000 -0.00173 -0.00173 2.02886 R3 2.03314 -0.00144 0.00000 -0.00149 -0.00149 2.03165 R4 2.60645 -0.00771 0.00000 -0.00148 -0.00148 2.60497 R5 2.03877 -0.00424 0.00000 -0.00054 -0.00054 2.03823 R6 4.43581 0.00428 0.00000 -0.10857 -0.10858 4.32722 R7 2.03059 -0.00164 0.00000 -0.00173 -0.00173 2.02886 R8 2.03314 -0.00144 0.00000 -0.00149 -0.00149 2.03165 R9 2.60645 -0.00771 0.00000 -0.00148 -0.00148 2.60497 R10 2.03314 -0.00144 0.00000 -0.00149 -0.00149 2.03165 R11 2.03059 -0.00164 0.00000 -0.00173 -0.00173 2.02886 R12 2.60645 -0.00771 0.00000 -0.00148 -0.00148 2.60497 R13 2.03877 -0.00424 0.00000 -0.00054 -0.00054 2.03823 R14 2.03314 -0.00144 0.00000 -0.00149 -0.00149 2.03165 R15 2.03059 -0.00164 0.00000 -0.00173 -0.00173 2.02886 R16 4.43581 0.00428 0.00000 -0.10858 -0.10858 4.32722 A1 2.11587 -0.00101 0.00000 -0.00213 -0.00241 2.11346 A2 2.08163 -0.00004 0.00000 -0.00015 0.00038 2.08201 A3 2.02071 0.00106 0.00000 0.00133 0.00109 2.02179 A4 2.11396 0.00634 0.00000 -0.00461 -0.00483 2.10913 A5 2.06522 -0.00383 0.00000 -0.00245 -0.00265 2.06257 A6 2.06522 -0.00383 0.00000 -0.00245 -0.00265 2.06257 A7 1.63133 0.00699 0.00000 0.04271 0.04262 1.67395 A8 2.11587 -0.00101 0.00000 -0.00213 -0.00241 2.11346 A9 2.08163 -0.00004 0.00000 -0.00015 0.00038 2.08201 A10 1.71704 0.00190 0.00000 -0.00015 -0.00022 1.71682 A11 1.70299 -0.00933 0.00000 -0.04212 -0.04212 1.66087 A12 2.02071 0.00106 0.00000 0.00133 0.00109 2.02179 A13 1.63133 0.00699 0.00000 0.04271 0.04262 1.67395 A14 1.70299 -0.00933 0.00000 -0.04212 -0.04212 1.66087 A15 1.71704 0.00190 0.00000 -0.00015 -0.00022 1.71682 A16 2.08163 -0.00004 0.00000 -0.00015 0.00038 2.08201 A17 2.11587 -0.00101 0.00000 -0.00213 -0.00241 2.11346 A18 2.02071 0.00106 0.00000 0.00133 0.00109 2.02179 A19 2.11396 0.00634 0.00000 -0.00461 -0.00483 2.10913 A20 2.06522 -0.00383 0.00000 -0.00245 -0.00265 2.06257 A21 2.06522 -0.00383 0.00000 -0.00245 -0.00265 2.06257 A22 2.08163 -0.00004 0.00000 -0.00015 0.00038 2.08201 A23 2.11587 -0.00101 0.00000 -0.00213 -0.00241 2.11346 A24 2.02071 0.00106 0.00000 0.00133 0.00109 2.02179 A25 1.63133 0.00699 0.00000 0.04272 0.04262 1.67395 A26 1.71704 0.00190 0.00000 -0.00015 -0.00022 1.71682 A27 1.70299 -0.00933 0.00000 -0.04212 -0.04212 1.66087 A28 1.63133 0.00699 0.00000 0.04272 0.04262 1.67395 A29 1.70299 -0.00933 0.00000 -0.04212 -0.04212 1.66087 A30 1.71704 0.00190 0.00000 -0.00015 -0.00022 1.71682 D1 -3.04019 -0.00681 0.00000 -0.04938 -0.04940 -3.08959 D2 0.40194 -0.00113 0.00000 -0.01309 -0.01310 0.38884 D3 -0.29402 -0.00654 0.00000 -0.05185 -0.05187 -0.34590 D4 -3.13507 -0.00086 0.00000 -0.01556 -0.01558 3.13253 D5 -1.46320 0.01329 0.00000 0.07582 0.07582 -1.38737 D6 3.04019 0.00681 0.00000 0.04939 0.04940 3.08959 D7 0.29402 0.00654 0.00000 0.05185 0.05187 0.34590 D8 1.37786 0.00761 0.00000 0.03953 0.03953 1.41738 D9 -0.40194 0.00113 0.00000 0.01309 0.01310 -0.38884 D10 3.13507 0.00086 0.00000 0.01556 0.01558 -3.13253 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09690 -0.00009 0.00000 0.00171 0.00119 2.09809 D13 -2.13408 -0.00076 0.00000 -0.00687 -0.00714 -2.14122 D14 2.13408 0.00076 0.00000 0.00687 0.00714 2.14122 D15 -2.05221 0.00067 0.00000 0.00858 0.00833 -2.04387 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09690 0.00009 0.00000 -0.00171 -0.00119 -2.09809 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05221 -0.00067 0.00000 -0.00858 -0.00833 2.04387 D20 1.46320 -0.01329 0.00000 -0.07582 -0.07582 1.38737 D21 -1.37786 -0.00761 0.00000 -0.03953 -0.03953 -1.41738 D22 -0.29402 -0.00654 0.00000 -0.05185 -0.05187 -0.34590 D23 -3.13507 -0.00086 0.00000 -0.01556 -0.01558 3.13253 D24 -3.04019 -0.00681 0.00000 -0.04939 -0.04940 -3.08959 D25 0.40194 -0.00113 0.00000 -0.01309 -0.01310 0.38884 D26 0.29402 0.00654 0.00000 0.05185 0.05187 0.34590 D27 3.04019 0.00681 0.00000 0.04938 0.04940 3.08959 D28 3.13507 0.00086 0.00000 0.01556 0.01558 -3.13253 D29 -0.40194 0.00113 0.00000 0.01309 0.01310 -0.38884 D30 1.46320 -0.01329 0.00000 -0.07582 -0.07582 1.38737 D31 -1.37786 -0.00761 0.00000 -0.03953 -0.03953 -1.41738 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09690 0.00009 0.00000 -0.00171 -0.00119 -2.09809 D34 2.13408 0.00076 0.00000 0.00687 0.00714 2.14122 D35 -2.13408 -0.00076 0.00000 -0.00687 -0.00714 -2.14122 D36 2.05221 -0.00067 0.00000 -0.00858 -0.00833 2.04387 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09690 -0.00009 0.00000 0.00171 0.00119 2.09809 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05221 0.00067 0.00000 0.00858 0.00833 -2.04387 D41 -1.46320 0.01329 0.00000 0.07582 0.07582 -1.38737 D42 1.37786 0.00761 0.00000 0.03953 0.03953 1.41738 Item Value Threshold Converged? Maximum Force 0.013294 0.000450 NO RMS Force 0.005160 0.000300 NO Maximum Displacement 0.145938 0.001800 NO RMS Displacement 0.043244 0.001200 NO Predicted change in Energy=-8.816414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057625 -0.509527 0.183658 2 6 0 0.033903 0.274760 1.313592 3 6 0 1.205995 0.338988 2.036302 4 6 0 0.906867 -1.640929 3.147132 5 6 0 -0.302310 -1.950621 2.562140 6 6 0 -0.356753 -2.489444 1.294488 7 1 0 -0.952834 -0.525998 -0.408797 8 1 0 -0.880570 0.578361 1.798270 9 1 0 -1.192728 -1.487800 2.957488 10 1 0 0.517990 -2.962591 0.886067 11 1 0 -1.292776 -2.776064 0.853600 12 1 0 0.842384 -0.815440 -0.318590 13 1 0 1.296707 0.984558 2.889346 14 1 0 2.129210 0.048657 1.568078 15 1 0 1.804816 -2.098493 2.772734 16 1 0 0.956765 -1.265508 4.151743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378490 0.000000 3 C 2.397708 1.378490 0.000000 4 C 3.315493 2.791738 2.289867 0.000000 5 C 2.791738 2.573759 2.791738 1.378490 0.000000 6 C 2.289867 2.791738 3.315493 2.397708 1.378490 7 H 1.073626 2.140441 3.374501 4.164876 3.358452 8 H 2.113697 1.078586 2.113697 3.152715 2.704373 9 H 3.152715 2.704373 3.152715 2.113697 1.078586 10 H 2.615766 3.301145 3.563259 2.647722 2.122780 11 H 2.666760 3.358452 4.164876 3.374501 2.140441 12 H 1.075105 2.122780 2.647722 3.563259 3.301145 13 H 3.374501 2.140441 1.073626 2.666760 3.358452 14 H 2.647722 2.122780 1.075105 2.615766 3.301145 15 H 3.563259 3.301145 2.615766 1.075105 2.122780 16 H 4.164876 3.358452 2.666760 1.073626 2.140441 6 7 8 9 10 6 C 0.000000 7 H 2.666760 0.000000 8 H 3.152715 2.469004 0.000000 9 H 2.113697 3.509200 2.389613 0.000000 10 H 1.075105 3.126816 3.914898 3.064694 0.000000 11 H 1.073626 2.602307 3.509200 2.469004 1.820637 12 H 2.615766 1.820637 3.064694 3.914898 2.483281 13 H 4.164876 4.268485 2.469004 3.509200 4.494387 14 H 3.563259 3.706380 3.064694 3.914898 3.482640 15 H 2.647722 4.494387 3.914898 3.064694 2.441741 16 H 3.374501 4.999197 3.509200 2.469004 3.706380 11 12 13 14 15 11 H 0.000000 12 H 3.126816 0.000000 13 H 4.999197 3.706380 0.000000 14 H 4.494387 2.441741 1.820637 0.000000 15 H 3.706380 3.482640 3.126816 2.483281 0.000000 16 H 4.268485 4.494387 2.602307 3.126816 1.820637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198854 1.144934 -0.199932 2 6 0 0.000000 1.286879 0.465527 3 6 0 1.198854 1.144934 -0.199932 4 6 0 1.198854 -1.144934 -0.199932 5 6 0 0.000000 -1.286879 0.465527 6 6 0 -1.198854 -1.144934 -0.199932 7 1 0 -2.134242 1.301154 0.303374 8 1 0 0.000000 1.194806 1.540176 9 1 0 0.000000 -1.194806 1.540176 10 1 0 -1.220870 -1.241640 -1.270452 11 1 0 -2.134242 -1.301154 0.303374 12 1 0 -1.220870 1.241640 -1.270452 13 1 0 2.134242 1.301154 0.303374 14 1 0 1.220870 1.241640 -1.270452 15 1 0 1.220870 -1.241640 -1.270452 16 1 0 2.134242 -1.301154 0.303374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070445 3.6793299 2.3844926 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.0734822885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.588651303 A.U. after 10 cycles Convg = 0.6184D-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 -0.005886820 -0.004726952 0.008753798 2 6 0.013897693 0.010574136 -0.014322076 3 6 -0.007982851 -0.006134426 0.005680722 4 6 -0.005604670 0.009606658 -0.003150795 5 6 0.009219514 -0.020390545 0.003050623 6 6 -0.003508639 0.011014132 -0.000077719 7 1 -0.000136170 -0.001379758 0.001792278 8 1 0.003242012 0.006639836 -0.005252314 9 1 0.000965756 -0.008426608 0.003200697 10 1 -0.001110353 -0.000306264 0.000276545 11 1 0.000407316 0.002217556 -0.000225991 12 1 -0.000968223 0.000634484 -0.000251260 13 1 -0.001005534 -0.001963531 0.000517669 14 1 -0.000462427 0.000974124 0.000490308 15 1 -0.000604556 0.000033376 0.001018114 16 1 -0.000462047 0.001633783 -0.001500600 ------------------------------------------------------------------- Cartesian Forces: Max 0.020390545 RMS 0.006029772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010058560 RMS 0.003795606 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 --- 0.04209 0.01626 0.01638 0.01990 0.02638 Eigenvalues --- 0.03823 0.00605 0.04915 0.05605 0.05786 Eigenvalues --- 0.06205 0.06261 0.06800 0.07235 0.07319 Eigenvalues --- 0.07827 0.07891 0.07897 0.07967 0.08804 Eigenvalues --- 0.09015 0.09242 0.14108 0.15074 0.15092 Eigenvalues --- 0.15478 0.18177 0.32596 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34499 0.34598 0.38512 0.40388 0.40517 Eigenvalues --- 0.42550 0.578751000.000001000.000001000.00000 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 0.00042 0.00000 0.00000 -0.00042 0.00000 R6 R7 R8 R9 R10 1 0.44505 0.00000 0.00000 -0.00042 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00042 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44505 0.01869 -0.04340 -0.03598 0.00000 A5 A6 A7 A8 A9 1 0.01283 -0.01283 -0.08586 -0.01869 0.04340 A10 A11 A12 A13 A14 1 -0.10579 0.03840 0.03598 -0.08586 0.03840 A15 A16 A17 A18 A19 1 -0.10579 0.04340 -0.01869 0.03598 0.00000 A20 A21 A22 A23 A24 1 -0.01283 0.01283 -0.04340 0.01869 -0.03598 A25 A26 A27 A28 A29 1 0.08586 0.10579 -0.03840 0.08586 -0.03840 A30 D1 D2 D3 D4 1 0.10579 0.23435 0.23675 0.05087 0.05328 D5 D6 D7 D8 D9 1 0.04792 0.23435 0.05087 0.05032 0.23675 D10 D11 D12 D13 D14 1 0.05328 0.00000 0.03668 0.06302 -0.06302 D15 D16 D17 D18 D19 1 -0.02634 0.00000 -0.03668 0.00000 0.02634 D20 D21 D22 D23 D24 1 -0.04792 -0.05032 -0.05087 -0.05328 -0.23435 D25 D26 D27 D28 D29 1 -0.23675 -0.05087 -0.23435 -0.05328 -0.23675 D30 D31 D32 D33 D34 1 0.04792 0.05032 0.00000 0.03668 0.06302 D35 D36 D37 D38 D39 1 -0.06302 -0.02634 0.00000 -0.03668 0.00000 D40 D41 D42 1 0.02634 -0.04792 -0.05032 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9118 Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.00042 0.00000 0.04209 2 R2 0.00410 0.00000 -0.01817 0.01626 3 R3 0.00302 0.00000 0.00000 0.01638 4 R4 -0.05409 -0.00042 0.00000 0.01990 5 R5 0.00000 0.00000 0.01103 0.02638 6 R6 0.57829 0.44505 0.00000 0.03823 7 R7 -0.00410 0.00000 0.00000 0.00605 8 R8 -0.00302 0.00000 0.00000 0.04915 9 R9 -0.05409 -0.00042 0.00000 0.05605 10 R10 -0.00302 0.00000 0.00000 0.05786 11 R11 -0.00410 0.00000 0.00000 0.06205 12 R12 0.05409 0.00042 -0.00787 0.06261 13 R13 0.00000 0.00000 0.00000 0.06800 14 R14 0.00302 0.00000 0.00000 0.07235 15 R15 0.00410 0.00000 -0.00645 0.07319 16 R16 -0.57829 -0.44505 0.00000 0.07827 17 A1 -0.03027 0.01869 0.00000 0.07891 18 A2 -0.01043 -0.04340 0.00000 0.07897 19 A3 -0.01834 -0.03598 0.00159 0.07967 20 A4 0.00000 0.00000 0.00000 0.08804 21 A5 -0.00909 0.01283 0.00000 0.09015 22 A6 0.00909 -0.01283 0.00400 0.09242 23 A7 -0.10944 -0.08586 0.00000 0.14108 24 A8 0.03027 -0.01869 0.00000 0.15074 25 A9 0.01043 0.04340 0.00000 0.15092 26 A10 -0.03868 -0.10579 -0.00739 0.15478 27 A11 -0.00278 0.03840 0.00000 0.18177 28 A12 0.01834 0.03598 0.00410 0.32596 29 A13 -0.10944 -0.08586 0.00000 0.34436 30 A14 -0.00278 0.03840 0.00000 0.34436 31 A15 -0.03868 -0.10579 0.00000 0.34436 32 A16 0.01043 0.04340 -0.00046 0.34437 33 A17 0.03027 -0.01869 0.00000 0.34441 34 A18 0.01834 0.03598 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00909 -0.01283 -0.00255 0.34499 37 A21 -0.00909 0.01283 0.00000 0.34598 38 A22 -0.01043 -0.04340 0.00000 0.38512 39 A23 -0.03027 0.01869 0.00000 0.40388 40 A24 -0.01834 -0.03598 0.00216 0.40517 41 A25 0.10944 0.08586 0.00000 0.42550 42 A26 0.03868 0.10579 0.02472 0.57875 43 A27 0.00278 -0.03840 0.000001000.00000 44 A28 0.10944 0.08586 0.000001000.00000 45 A29 0.00278 -0.03840 0.000001000.00000 46 A30 0.03868 0.10579 0.000001000.00000 47 D1 0.17027 0.23435 0.000001000.00000 48 D2 0.16856 0.23675 0.000001000.00000 49 D3 -0.00418 0.05087 0.000001000.00000 50 D4 -0.00589 0.05328 0.000001000.00000 51 D5 0.06107 0.04792 0.000001000.00000 52 D6 0.17027 0.23435 0.000001000.00000 53 D7 -0.00418 0.05087 0.000001000.00000 54 D8 0.05937 0.05032 0.000001000.00000 55 D9 0.16856 0.23675 0.000001000.00000 56 D10 -0.00589 0.05328 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00789 0.03668 0.000001000.00000 59 D13 0.00351 0.06302 0.000001000.00000 60 D14 -0.00351 -0.06302 0.000001000.00000 61 D15 -0.01140 -0.02634 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00789 -0.03668 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01140 0.02634 0.000001000.00000 66 D20 -0.06107 -0.04792 0.000001000.00000 67 D21 -0.05937 -0.05032 0.000001000.00000 68 D22 0.00418 -0.05087 0.000001000.00000 69 D23 0.00589 -0.05328 0.000001000.00000 70 D24 -0.17027 -0.23435 0.000001000.00000 71 D25 -0.16856 -0.23675 0.000001000.00000 72 D26 0.00418 -0.05087 0.000001000.00000 73 D27 -0.17027 -0.23435 0.000001000.00000 74 D28 0.00589 -0.05328 0.000001000.00000 75 D29 -0.16856 -0.23675 0.000001000.00000 76 D30 0.06107 0.04792 0.000001000.00000 77 D31 0.05937 0.05032 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00789 0.03668 0.000001000.00000 80 D34 0.00351 0.06302 0.000001000.00000 81 D35 -0.00351 -0.06302 0.000001000.00000 82 D36 -0.01140 -0.02634 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00789 -0.03668 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01140 0.02634 0.000001000.00000 87 D41 -0.06107 -0.04792 0.000001000.00000 88 D42 -0.05937 -0.05032 0.000001000.00000 RFO step: Lambda0=4.208857314D-02 Lambda=-1.59733926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.04030691 RMS(Int)= 0.00096273 Iteration 2 RMS(Cart)= 0.00147579 RMS(Int)= 0.00019228 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00019227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60497 -0.00459 0.00000 0.00098 0.00098 2.60595 R2 2.02886 -0.00085 0.00000 -0.00072 -0.00072 2.02814 R3 2.03165 -0.00087 0.00000 -0.00105 -0.00105 2.03060 R4 2.60497 -0.00459 0.00000 0.00098 0.00098 2.60595 R5 2.03823 -0.00324 0.00000 -0.00066 -0.00066 2.03757 R6 4.32722 0.00267 0.00000 -0.10760 -0.10760 4.21963 R7 2.02886 -0.00085 0.00000 -0.00072 -0.00072 2.02814 R8 2.03165 -0.00087 0.00000 -0.00105 -0.00105 2.03060 R9 2.60497 -0.00459 0.00000 0.00098 0.00098 2.60595 R10 2.03165 -0.00087 0.00000 -0.00105 -0.00105 2.03060 R11 2.02886 -0.00085 0.00000 -0.00072 -0.00072 2.02814 R12 2.60497 -0.00459 0.00000 0.00098 0.00098 2.60595 R13 2.03823 -0.00324 0.00000 -0.00066 -0.00066 2.03757 R14 2.03165 -0.00087 0.00000 -0.00105 -0.00105 2.03060 R15 2.02886 -0.00085 0.00000 -0.00072 -0.00072 2.02814 R16 4.32722 0.00267 0.00000 -0.10760 -0.10760 4.21963 A1 2.11346 -0.00085 0.00000 -0.00293 -0.00336 2.11010 A2 2.08201 0.00001 0.00000 -0.00152 -0.00114 2.08087 A3 2.02179 0.00053 0.00000 -0.00183 -0.00191 2.01988 A4 2.10913 0.00502 0.00000 -0.00300 -0.00321 2.10592 A5 2.06257 -0.00302 0.00000 -0.00278 -0.00288 2.05969 A6 2.06257 -0.00302 0.00000 -0.00278 -0.00288 2.05969 A7 1.67395 0.00496 0.00000 0.04122 0.04092 1.71487 A8 2.11346 -0.00085 0.00000 -0.00293 -0.00336 2.11010 A9 2.08201 0.00001 0.00000 -0.00152 -0.00114 2.08087 A10 1.71682 0.00200 0.00000 0.00622 0.00625 1.72307 A11 1.66087 -0.00644 0.00000 -0.03317 -0.03308 1.62779 A12 2.02179 0.00053 0.00000 -0.00183 -0.00191 2.01988 A13 1.67395 0.00496 0.00000 0.04122 0.04092 1.71487 A14 1.66087 -0.00644 0.00000 -0.03317 -0.03308 1.62779 A15 1.71682 0.00200 0.00000 0.00622 0.00625 1.72307 A16 2.08201 0.00001 0.00000 -0.00152 -0.00114 2.08087 A17 2.11346 -0.00085 0.00000 -0.00293 -0.00336 2.11010 A18 2.02179 0.00053 0.00000 -0.00183 -0.00191 2.01988 A19 2.10913 0.00502 0.00000 -0.00300 -0.00321 2.10592 A20 2.06257 -0.00302 0.00000 -0.00278 -0.00288 2.05969 A21 2.06257 -0.00302 0.00000 -0.00278 -0.00288 2.05969 A22 2.08201 0.00001 0.00000 -0.00152 -0.00114 2.08087 A23 2.11346 -0.00085 0.00000 -0.00293 -0.00336 2.11010 A24 2.02179 0.00053 0.00000 -0.00183 -0.00191 2.01988 A25 1.67395 0.00496 0.00000 0.04122 0.04092 1.71487 A26 1.71682 0.00200 0.00000 0.00622 0.00625 1.72307 A27 1.66087 -0.00644 0.00000 -0.03317 -0.03308 1.62779 A28 1.67395 0.00496 0.00000 0.04122 0.04092 1.71487 A29 1.66087 -0.00644 0.00000 -0.03317 -0.03308 1.62779 A30 1.71682 0.00200 0.00000 0.00622 0.00625 1.72307 D1 -3.08959 -0.00468 0.00000 -0.04073 -0.04082 -3.13041 D2 0.38884 -0.00066 0.00000 -0.01167 -0.01171 0.37712 D3 -0.34590 -0.00547 0.00000 -0.05925 -0.05926 -0.40515 D4 3.13253 -0.00145 0.00000 -0.03019 -0.03015 3.10238 D5 -1.38737 0.01006 0.00000 0.07401 0.07407 -1.31330 D6 3.08959 0.00468 0.00000 0.04073 0.04082 3.13041 D7 0.34590 0.00547 0.00000 0.05925 0.05926 0.40515 D8 1.41738 0.00604 0.00000 0.04495 0.04497 1.46235 D9 -0.38884 0.00066 0.00000 0.01167 0.01171 -0.37712 D10 -3.13253 0.00145 0.00000 0.03019 0.03015 -3.10238 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09809 -0.00029 0.00000 -0.00047 -0.00089 2.09721 D13 -2.14122 -0.00075 0.00000 -0.00827 -0.00866 -2.14988 D14 2.14122 0.00075 0.00000 0.00827 0.00866 2.14988 D15 -2.04387 0.00047 0.00000 0.00780 0.00777 -2.03610 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09809 0.00029 0.00000 0.00047 0.00089 -2.09721 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04387 -0.00047 0.00000 -0.00780 -0.00777 2.03610 D20 1.38737 -0.01006 0.00000 -0.07401 -0.07407 1.31330 D21 -1.41738 -0.00604 0.00000 -0.04495 -0.04497 -1.46235 D22 -0.34590 -0.00547 0.00000 -0.05925 -0.05926 -0.40515 D23 3.13253 -0.00145 0.00000 -0.03019 -0.03015 3.10238 D24 -3.08959 -0.00468 0.00000 -0.04073 -0.04082 -3.13041 D25 0.38884 -0.00066 0.00000 -0.01167 -0.01171 0.37712 D26 0.34590 0.00547 0.00000 0.05925 0.05926 0.40515 D27 3.08959 0.00468 0.00000 0.04073 0.04082 3.13041 D28 -3.13253 0.00145 0.00000 0.03019 0.03015 -3.10238 D29 -0.38884 0.00066 0.00000 0.01167 0.01171 -0.37712 D30 1.38737 -0.01006 0.00000 -0.07401 -0.07407 1.31330 D31 -1.41738 -0.00604 0.00000 -0.04495 -0.04497 -1.46235 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09809 0.00029 0.00000 0.00047 0.00089 -2.09721 D34 2.14122 0.00075 0.00000 0.00827 0.00866 2.14988 D35 -2.14122 -0.00075 0.00000 -0.00827 -0.00866 -2.14988 D36 2.04387 -0.00047 0.00000 -0.00779 -0.00777 2.03610 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09809 -0.00029 0.00000 -0.00047 -0.00089 2.09721 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04387 0.00047 0.00000 0.00779 0.00777 -2.03610 D41 -1.38737 0.01006 0.00000 0.07401 0.07407 -1.31330 D42 1.41738 0.00604 0.00000 0.04495 0.04497 1.46235 Item Value Threshold Converged? Maximum Force 0.010059 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.151381 0.001800 NO RMS Displacement 0.040215 0.001200 NO Predicted change in Energy=-6.468516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063972 -0.532653 0.199414 2 6 0 0.044775 0.295517 1.296670 3 6 0 1.198967 0.315405 2.051061 4 6 0 0.907277 -1.615281 3.134271 5 6 0 -0.298643 -1.977552 2.571973 6 6 0 -0.355663 -2.463339 1.282624 7 1 0 -0.956576 -0.543792 -0.396394 8 1 0 -0.864171 0.654570 1.752181 9 1 0 -1.199945 -1.567907 2.999099 10 1 0 0.521495 -2.909023 0.850632 11 1 0 -1.290799 -2.756002 0.844764 12 1 0 0.829177 -0.872486 -0.291965 13 1 0 1.291579 0.965834 2.899718 14 1 0 2.122933 -0.003734 1.604864 15 1 0 1.815251 -2.040271 2.747461 16 1 0 0.957356 -1.246376 4.140876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379008 0.000000 3 C 2.396417 1.379008 0.000000 4 C 3.275483 2.787802 2.232930 0.000000 5 C 2.787802 2.628912 2.787802 1.379008 0.000000 6 C 2.232930 2.787802 3.275483 2.396417 1.379008 7 H 1.073244 2.138600 3.372628 4.133719 3.361509 8 H 2.112084 1.078235 2.112084 3.193810 2.814239 9 H 3.193810 2.814239 3.193810 2.112084 1.078235 10 H 2.532585 3.270365 3.506698 2.652847 2.122093 11 H 2.620088 3.361509 4.133719 3.372628 2.138600 12 H 1.074549 2.122093 2.652847 3.506698 3.270365 13 H 3.372628 2.138600 1.073244 2.620088 3.361509 14 H 2.652847 2.122093 1.074549 2.532585 3.270365 15 H 3.506698 3.270365 2.532585 1.074549 2.122093 16 H 4.133719 3.361509 2.620088 1.073244 2.138600 6 7 8 9 10 6 C 0.000000 7 H 2.620088 0.000000 8 H 3.193810 2.461907 0.000000 9 H 2.112084 3.554914 2.570399 0.000000 10 H 1.074549 3.055173 3.928365 3.062329 0.000000 11 H 1.073244 2.558525 3.554914 2.461907 1.818752 12 H 2.532585 1.818752 3.062329 3.928365 2.355351 13 H 4.133719 4.265856 2.461907 3.554914 4.450427 14 H 3.506698 3.712152 3.062329 3.928365 3.402083 15 H 2.652847 4.450427 3.928365 3.062329 2.454892 16 H 3.372628 4.974292 3.554914 2.461907 3.712152 11 12 13 14 15 11 H 0.000000 12 H 3.055173 0.000000 13 H 4.974292 3.712152 0.000000 14 H 4.450427 2.454892 1.818752 0.000000 15 H 3.712152 3.402083 3.055173 2.355351 0.000000 16 H 4.265856 4.450427 2.558525 3.055173 1.818752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198208 1.116465 -0.196052 2 6 0 0.000000 1.314456 0.457215 3 6 0 1.198208 1.116465 -0.196052 4 6 0 1.198208 -1.116465 -0.196052 5 6 0 0.000000 -1.314456 0.457215 6 6 0 -1.198208 -1.116465 -0.196052 7 1 0 -2.132928 1.279263 0.305595 8 1 0 0.000000 1.285199 1.535054 9 1 0 0.000000 -1.285199 1.535054 10 1 0 -1.227446 -1.177675 -1.268458 11 1 0 -2.132928 -1.279263 0.305595 12 1 0 -1.227446 1.177675 -1.268458 13 1 0 2.132928 1.279263 0.305595 14 1 0 1.227446 1.177675 -1.268458 15 1 0 1.227446 -1.177675 -1.268458 16 1 0 2.132928 -1.279263 0.305595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206071 3.7357000 2.4049199 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.7748022707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.595074250 A.U. after 10 cycles Convg = 0.5741D-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 -0.005250325 -0.003993069 0.006983070 2 6 0.010901375 0.006055848 -0.010209014 3 6 -0.006531550 -0.004853406 0.005104613 4 6 -0.004565298 0.008161141 -0.002197183 5 6 0.007867422 -0.014025764 0.001057752 6 6 -0.003284073 0.009021477 -0.000318727 7 1 -0.000111710 -0.000440545 0.000871884 8 1 0.002826812 0.005232869 -0.004324728 9 1 0.001000121 -0.006857924 0.002458798 10 1 -0.000979929 -0.001362026 0.000614532 11 1 0.000102124 0.000974812 0.000077800 12 1 -0.000560919 0.001411382 -0.000941486 13 1 -0.000595408 -0.000765346 0.000162715 14 1 -0.000009029 0.001781974 -0.000132337 15 1 -0.000428039 -0.000991434 0.001423680 16 1 -0.000381574 0.000650011 -0.000631369 ------------------------------------------------------------------- Cartesian Forces: Max 0.014025764 RMS 0.004594750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007138932 RMS 0.002709610 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 --- 0.04156 0.01569 0.01674 0.02002 0.02665 Eigenvalues --- 0.03926 0.00599 0.05085 0.05529 0.05864 Eigenvalues --- 0.06270 0.06471 0.06767 0.06975 0.07197 Eigenvalues --- 0.07903 0.07967 0.08017 0.08071 0.08762 Eigenvalues --- 0.09071 0.09423 0.14662 0.14941 0.14943 Eigenvalues --- 0.15487 0.18466 0.32515 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34500 0.34598 0.38497 0.40398 0.40481 Eigenvalues --- 0.42468 0.576301000.000001000.000001000.00000 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 0.00047 0.00000 0.00000 -0.00047 0.00000 R6 R7 R8 R9 R10 1 0.41989 0.00000 0.00000 -0.00047 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00047 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41989 0.02932 -0.05004 -0.03987 0.00000 A5 A6 A7 A8 A9 1 0.01404 -0.01404 -0.08138 -0.02932 0.05004 A10 A11 A12 A13 A14 1 -0.10720 0.04534 0.03987 -0.08138 0.04534 A15 A16 A17 A18 A19 1 -0.10720 0.05004 -0.02932 0.03987 0.00000 A20 A21 A22 A23 A24 1 -0.01404 0.01404 -0.05004 0.02932 -0.03987 A25 A26 A27 A28 A29 1 0.08138 0.10720 -0.04534 0.08138 -0.04534 A30 D1 D2 D3 D4 1 0.10720 0.23726 0.24013 0.06154 0.06440 D5 D6 D7 D8 D9 1 0.04483 0.23726 0.06154 0.04770 0.24013 D10 D11 D12 D13 D14 1 0.06440 0.00000 0.04800 0.08271 -0.08271 D15 D16 D17 D18 D19 1 -0.03471 0.00000 -0.04800 0.00000 0.03471 D20 D21 D22 D23 D24 1 -0.04483 -0.04770 -0.06154 -0.06440 -0.23726 D25 D26 D27 D28 D29 1 -0.24013 -0.06154 -0.23726 -0.06440 -0.24013 D30 D31 D32 D33 D34 1 0.04483 0.04770 0.00000 0.04800 0.08271 D35 D36 D37 D38 D39 1 -0.08271 -0.03471 0.00000 -0.04800 0.00000 D40 D41 D42 1 0.03471 -0.04483 -0.04770 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8827 Tangent TS vect // Eig F Eigenval 1 R1 0.05394 0.00047 0.00000 0.04156 2 R2 0.00410 0.00000 0.00000 0.01569 3 R3 0.00302 0.00000 -0.01335 0.01674 4 R4 -0.05394 -0.00047 0.00000 0.02002 5 R5 0.00000 0.00000 0.00786 0.02665 6 R6 0.57926 0.41989 0.00000 0.03926 7 R7 -0.00410 0.00000 0.00000 0.00599 8 R8 -0.00302 0.00000 0.00000 0.05085 9 R9 -0.05394 -0.00047 0.00000 0.05529 10 R10 -0.00302 0.00000 0.00000 0.05864 11 R11 -0.00410 0.00000 0.00000 0.06270 12 R12 0.05394 0.00047 -0.00371 0.06471 13 R13 0.00000 0.00000 0.00000 0.06767 14 R14 0.00302 0.00000 0.00000 0.06975 15 R15 0.00410 0.00000 -0.00527 0.07197 16 R16 -0.57926 -0.41989 0.00000 0.07903 17 A1 -0.03352 0.02932 0.00000 0.07967 18 A2 -0.01021 -0.05004 0.00000 0.08017 19 A3 -0.01820 -0.03987 0.00200 0.08071 20 A4 0.00000 0.00000 0.00000 0.08762 21 A5 -0.00861 0.01404 0.00000 0.09071 22 A6 0.00861 -0.01404 0.00256 0.09423 23 A7 -0.10930 -0.08138 0.00000 0.14662 24 A8 0.03352 -0.02932 0.00000 0.14941 25 A9 0.01021 0.05004 0.00000 0.14943 26 A10 -0.03939 -0.10720 -0.00483 0.15487 27 A11 -0.00245 0.04534 0.00000 0.18466 28 A12 0.01820 0.03987 0.00327 0.32515 29 A13 -0.10930 -0.08138 0.00000 0.34436 30 A14 -0.00245 0.04534 0.00000 0.34436 31 A15 -0.03939 -0.10720 0.00000 0.34436 32 A16 0.01021 0.05004 -0.00032 0.34437 33 A17 0.03352 -0.02932 0.00000 0.34441 34 A18 0.01820 0.03987 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00861 -0.01404 -0.00136 0.34500 37 A21 -0.00861 0.01404 0.00000 0.34598 38 A22 -0.01021 -0.05004 0.00000 0.38497 39 A23 -0.03352 0.02932 0.00000 0.40398 40 A24 -0.01820 -0.03987 0.00269 0.40481 41 A25 0.10930 0.08138 0.00000 0.42468 42 A26 0.03939 0.10720 0.01763 0.57630 43 A27 0.00245 -0.04534 0.000001000.00000 44 A28 0.10930 0.08138 0.000001000.00000 45 A29 0.00245 -0.04534 0.000001000.00000 46 A30 0.03939 0.10720 0.000001000.00000 47 D1 0.16942 0.23726 0.000001000.00000 48 D2 0.16767 0.24013 0.000001000.00000 49 D3 -0.00448 0.06154 0.000001000.00000 50 D4 -0.00624 0.06440 0.000001000.00000 51 D5 0.06022 0.04483 0.000001000.00000 52 D6 0.16942 0.23726 0.000001000.00000 53 D7 -0.00448 0.06154 0.000001000.00000 54 D8 0.05846 0.04770 0.000001000.00000 55 D9 0.16767 0.24013 0.000001000.00000 56 D10 -0.00624 0.06440 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00649 0.04800 0.000001000.00000 59 D13 0.00606 0.08271 0.000001000.00000 60 D14 -0.00606 -0.08271 0.000001000.00000 61 D15 -0.01255 -0.03471 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00649 -0.04800 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01255 0.03471 0.000001000.00000 66 D20 -0.06022 -0.04483 0.000001000.00000 67 D21 -0.05846 -0.04770 0.000001000.00000 68 D22 0.00448 -0.06154 0.000001000.00000 69 D23 0.00624 -0.06440 0.000001000.00000 70 D24 -0.16942 -0.23726 0.000001000.00000 71 D25 -0.16767 -0.24013 0.000001000.00000 72 D26 0.00448 -0.06154 0.000001000.00000 73 D27 -0.16942 -0.23726 0.000001000.00000 74 D28 0.00624 -0.06440 0.000001000.00000 75 D29 -0.16767 -0.24013 0.000001000.00000 76 D30 0.06022 0.04483 0.000001000.00000 77 D31 0.05846 0.04770 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00649 0.04800 0.000001000.00000 80 D34 0.00606 0.08271 0.000001000.00000 81 D35 -0.00606 -0.08271 0.000001000.00000 82 D36 -0.01255 -0.03471 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00649 -0.04800 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01255 0.03471 0.000001000.00000 87 D41 -0.06022 -0.04483 0.000001000.00000 88 D42 -0.05846 -0.04770 0.000001000.00000 RFO step: Lambda0=4.156366531D-02 Lambda=-9.77469472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03542286 RMS(Int)= 0.00088315 Iteration 2 RMS(Cart)= 0.00133683 RMS(Int)= 0.00019615 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00019614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60595 -0.00285 0.00000 0.00189 0.00189 2.60784 R2 2.02814 -0.00039 0.00000 -0.00010 -0.00010 2.02803 R3 2.03060 -0.00048 0.00000 -0.00068 -0.00068 2.02993 R4 2.60595 -0.00285 0.00000 0.00189 0.00189 2.60784 R5 2.03757 -0.00247 0.00000 -0.00047 -0.00047 2.03710 R6 4.21963 0.00256 0.00000 -0.09860 -0.09860 4.12103 R7 2.02814 -0.00039 0.00000 -0.00010 -0.00010 2.02803 R8 2.03060 -0.00048 0.00000 -0.00068 -0.00068 2.02993 R9 2.60595 -0.00285 0.00000 0.00189 0.00189 2.60784 R10 2.03060 -0.00048 0.00000 -0.00068 -0.00068 2.02993 R11 2.02814 -0.00039 0.00000 -0.00010 -0.00010 2.02803 R12 2.60595 -0.00285 0.00000 0.00189 0.00189 2.60784 R13 2.03757 -0.00247 0.00000 -0.00047 -0.00047 2.03710 R14 2.03060 -0.00048 0.00000 -0.00068 -0.00068 2.02993 R15 2.02814 -0.00039 0.00000 -0.00010 -0.00010 2.02803 R16 4.21963 0.00256 0.00000 -0.09860 -0.09860 4.12103 A1 2.11010 -0.00074 0.00000 -0.00475 -0.00531 2.10480 A2 2.08087 -0.00007 0.00000 -0.00340 -0.00330 2.07756 A3 2.01988 0.00021 0.00000 -0.00468 -0.00476 2.01513 A4 2.10592 0.00388 0.00000 -0.00313 -0.00334 2.10258 A5 2.05969 -0.00229 0.00000 -0.00204 -0.00207 2.05763 A6 2.05969 -0.00229 0.00000 -0.00204 -0.00207 2.05763 A7 1.71487 0.00321 0.00000 0.03841 0.03803 1.75290 A8 2.11010 -0.00074 0.00000 -0.00475 -0.00531 2.10480 A9 2.08087 -0.00007 0.00000 -0.00340 -0.00330 2.07756 A10 1.72307 0.00192 0.00000 0.01096 0.01106 1.73413 A11 1.62779 -0.00384 0.00000 -0.01937 -0.01922 1.60857 A12 2.01988 0.00021 0.00000 -0.00468 -0.00476 2.01513 A13 1.71487 0.00321 0.00000 0.03841 0.03803 1.75290 A14 1.62779 -0.00384 0.00000 -0.01937 -0.01922 1.60857 A15 1.72307 0.00192 0.00000 0.01096 0.01106 1.73413 A16 2.08087 -0.00007 0.00000 -0.00340 -0.00330 2.07756 A17 2.11010 -0.00074 0.00000 -0.00475 -0.00531 2.10480 A18 2.01988 0.00021 0.00000 -0.00468 -0.00476 2.01513 A19 2.10592 0.00388 0.00000 -0.00313 -0.00334 2.10258 A20 2.05969 -0.00229 0.00000 -0.00204 -0.00207 2.05763 A21 2.05969 -0.00229 0.00000 -0.00204 -0.00207 2.05763 A22 2.08087 -0.00007 0.00000 -0.00340 -0.00330 2.07756 A23 2.11010 -0.00074 0.00000 -0.00475 -0.00531 2.10480 A24 2.01988 0.00021 0.00000 -0.00468 -0.00476 2.01513 A25 1.71487 0.00321 0.00000 0.03841 0.03803 1.75290 A26 1.72307 0.00192 0.00000 0.01096 0.01106 1.73413 A27 1.62779 -0.00384 0.00000 -0.01937 -0.01922 1.60857 A28 1.71487 0.00321 0.00000 0.03841 0.03803 1.75290 A29 1.62779 -0.00384 0.00000 -0.01937 -0.01922 1.60857 A30 1.72307 0.00192 0.00000 0.01096 0.01106 1.73413 D1 -3.13041 -0.00293 0.00000 -0.03312 -0.03329 3.11949 D2 0.37712 -0.00030 0.00000 -0.01081 -0.01090 0.36622 D3 -0.40515 -0.00452 0.00000 -0.06937 -0.06934 -0.47449 D4 3.10238 -0.00188 0.00000 -0.04706 -0.04695 3.05543 D5 -1.31330 0.00714 0.00000 0.07023 0.07032 -1.24298 D6 3.13041 0.00293 0.00000 0.03312 0.03329 -3.11949 D7 0.40515 0.00452 0.00000 0.06937 0.06934 0.47449 D8 1.46235 0.00451 0.00000 0.04792 0.04794 1.51029 D9 -0.37712 0.00030 0.00000 0.01081 0.01090 -0.36622 D10 -3.10238 0.00188 0.00000 0.04706 0.04695 -3.05543 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09721 -0.00036 0.00000 -0.00159 -0.00186 2.09535 D13 -2.14988 -0.00064 0.00000 -0.00871 -0.00912 -2.15900 D14 2.14988 0.00064 0.00000 0.00871 0.00912 2.15900 D15 -2.03610 0.00029 0.00000 0.00712 0.00726 -2.02884 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09721 0.00036 0.00000 0.00159 0.00186 -2.09535 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03610 -0.00029 0.00000 -0.00712 -0.00726 2.02884 D20 1.31330 -0.00714 0.00000 -0.07023 -0.07032 1.24298 D21 -1.46235 -0.00451 0.00000 -0.04792 -0.04794 -1.51029 D22 -0.40515 -0.00452 0.00000 -0.06937 -0.06934 -0.47449 D23 3.10238 -0.00188 0.00000 -0.04706 -0.04695 3.05543 D24 -3.13041 -0.00293 0.00000 -0.03312 -0.03329 3.11949 D25 0.37712 -0.00030 0.00000 -0.01081 -0.01090 0.36622 D26 0.40515 0.00452 0.00000 0.06937 0.06934 0.47449 D27 3.13041 0.00293 0.00000 0.03312 0.03329 -3.11949 D28 -3.10238 0.00188 0.00000 0.04706 0.04695 -3.05543 D29 -0.37712 0.00030 0.00000 0.01081 0.01090 -0.36622 D30 1.31330 -0.00714 0.00000 -0.07023 -0.07032 1.24298 D31 -1.46235 -0.00451 0.00000 -0.04792 -0.04794 -1.51029 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09721 0.00036 0.00000 0.00159 0.00186 -2.09535 D34 2.14988 0.00064 0.00000 0.00871 0.00912 2.15900 D35 -2.14988 -0.00064 0.00000 -0.00871 -0.00912 -2.15900 D36 2.03610 -0.00029 0.00000 -0.00712 -0.00726 2.02884 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09721 -0.00036 0.00000 -0.00159 -0.00186 2.09535 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03610 0.00029 0.00000 0.00712 0.00726 -2.02884 D41 -1.31330 0.00714 0.00000 0.07023 0.07032 -1.24298 D42 1.46235 0.00451 0.00000 0.04792 0.04794 1.51029 Item Value Threshold Converged? Maximum Force 0.007139 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.154580 0.001800 NO RMS Displacement 0.035320 0.001200 NO Predicted change in Energy=-4.289110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070628 -0.553673 0.213934 2 6 0 0.057663 0.313818 1.279498 3 6 0 1.192024 0.294192 2.065160 4 6 0 0.907150 -1.591380 3.123058 5 6 0 -0.292505 -2.003932 2.579869 6 6 0 -0.355503 -2.439246 1.271832 7 1 0 -0.960424 -0.554037 -0.386064 8 1 0 -0.842587 0.727998 1.703830 9 1 0 -1.201813 -1.649707 3.037838 10 1 0 0.520120 -2.870247 0.823048 11 1 0 -1.290892 -2.741394 0.841150 12 1 0 0.815594 -0.914518 -0.274212 13 1 0 1.285278 0.953941 2.906450 14 1 0 2.118115 -0.039881 1.635468 15 1 0 1.822642 -1.995610 2.732727 16 1 0 0.954809 -1.233416 4.133664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380009 0.000000 3 C 2.395872 1.380009 0.000000 4 C 3.239736 2.783905 2.180753 0.000000 5 C 2.783905 2.680587 2.783905 1.380009 0.000000 6 C 2.180753 2.783905 3.239736 2.395872 1.380009 7 H 1.073189 2.136298 3.370611 4.108266 3.368244 8 H 2.111490 1.077986 2.111490 3.233466 2.921211 9 H 3.233466 2.921211 3.233466 2.111490 1.077986 10 H 2.467086 3.249690 3.465252 2.659951 2.120679 11 H 2.582356 3.368244 4.108266 3.370611 2.136298 12 H 1.074190 2.120679 2.659951 3.465252 3.249690 13 H 3.370611 2.136298 1.073189 2.582356 3.368244 14 H 2.659951 2.120679 1.074190 2.467086 3.249690 15 H 3.465252 3.249690 2.467086 1.074190 2.120679 16 H 4.108266 3.368244 2.582356 1.073189 2.136298 6 7 8 9 10 6 C 0.000000 7 H 2.582356 0.000000 8 H 3.233466 2.454619 0.000000 9 H 2.111490 3.603036 2.749928 0.000000 10 H 1.074190 3.003130 3.947165 3.059423 0.000000 11 H 1.073189 2.529782 3.603036 2.454619 1.815680 12 H 2.467086 1.815680 3.059423 3.947165 2.261893 13 H 4.108266 4.261199 2.454619 3.603036 4.421588 14 H 3.465252 3.718649 3.059423 3.947165 3.350312 15 H 2.659951 4.421588 3.947165 3.059423 2.471523 16 H 3.370611 4.955564 3.603036 2.454619 3.718649 11 12 13 14 15 11 H 0.000000 12 H 3.003130 0.000000 13 H 4.955564 3.718649 0.000000 14 H 4.421588 2.471523 1.815680 0.000000 15 H 3.718649 3.350312 3.003130 2.261893 0.000000 16 H 4.261199 4.421588 2.529782 3.003130 1.815680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197936 1.090377 -0.191306 2 6 0 0.000000 1.340294 0.446594 3 6 0 1.197936 1.090377 -0.191306 4 6 0 1.197936 -1.090377 -0.191306 5 6 0 0.000000 -1.340294 0.446594 6 6 0 -1.197936 -1.090377 -0.191306 7 1 0 -2.130599 1.264891 0.310109 8 1 0 0.000000 1.374964 1.524022 9 1 0 0.000000 -1.374964 1.524022 10 1 0 -1.235762 -1.130947 -1.264064 11 1 0 -2.130599 -1.264891 0.310109 12 1 0 -1.235762 1.130947 -1.264064 13 1 0 2.130599 1.264891 0.310109 14 1 0 1.235762 1.130947 -1.264064 15 1 0 1.235762 -1.130947 -1.264064 16 1 0 2.130599 -1.264891 0.310109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372001 3.7814946 2.4188131 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.3545993316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.599337164 A.U. after 10 cycles Convg = 0.5224D-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 -0.004236675 -0.002193123 0.004400808 2 6 0.007573989 0.002436374 -0.006281801 3 6 -0.004649318 -0.002470211 0.003795815 4 6 -0.003451542 0.005457821 -0.000652199 5 6 0.005968966 -0.008187207 -0.000321453 6 6 -0.003038899 0.005734909 -0.000047205 7 1 -0.000104218 0.000087459 0.000241558 8 1 0.002431011 0.003681009 -0.003344012 9 1 0.001092688 -0.005177300 0.001625932 10 1 -0.000771073 -0.001807844 0.000690499 11 1 -0.000089803 0.000182872 0.000188026 12 1 -0.000248854 0.001648705 -0.001248794 13 1 -0.000275677 -0.000027675 -0.000009826 14 1 0.000291444 0.002011512 -0.000456642 15 1 -0.000230776 -0.001445037 0.001482651 16 1 -0.000261262 0.000067738 -0.000063357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008187207 RMS 0.003071983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004480433 RMS 0.001826877 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 --- 0.04096 0.01501 0.01660 0.02012 0.02709 Eigenvalues --- 0.04025 0.00594 0.05192 0.05456 0.06027 Eigenvalues --- 0.06336 0.06436 0.06734 0.06736 0.07207 Eigenvalues --- 0.07935 0.08055 0.08121 0.08200 0.08615 Eigenvalues --- 0.09363 0.09616 0.14822 0.14835 0.15197 Eigenvalues --- 0.15539 0.18742 0.32425 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34502 0.34598 0.38497 0.40426 0.40443 Eigenvalues --- 0.42370 0.573341000.000001000.000001000.00000 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 0.00044 0.00000 0.00000 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.38869 0.00000 0.00000 -0.00044 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00044 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38869 0.03942 -0.05746 -0.04306 0.00000 A5 A6 A7 A8 A9 1 0.01499 -0.01499 -0.07575 -0.03942 0.05746 A10 A11 A12 A13 A14 1 -0.10778 0.05422 0.04306 -0.07575 0.05422 A15 A16 A17 A18 A19 1 -0.10778 0.05746 -0.03942 0.04306 0.00000 A20 A21 A22 A23 A24 1 -0.01499 0.01499 -0.05746 0.03942 -0.04306 A25 A26 A27 A28 A29 1 0.07575 0.10778 -0.05422 0.07575 -0.05422 A30 D1 D2 D3 D4 1 0.10778 0.23908 0.24232 0.07555 0.07880 D5 D6 D7 D8 D9 1 0.04101 0.23908 0.07555 0.04426 0.24232 D10 D11 D12 D13 D14 1 0.07880 0.00000 0.06040 0.10204 -0.10204 D15 D16 D17 D18 D19 1 -0.04164 0.00000 -0.06040 0.00000 0.04164 D20 D21 D22 D23 D24 1 -0.04101 -0.04426 -0.07555 -0.07880 -0.23908 D25 D26 D27 D28 D29 1 -0.24232 -0.07555 -0.23908 -0.07880 -0.24232 D30 D31 D32 D33 D34 1 0.04101 0.04426 0.00000 0.06040 0.10204 D35 D36 D37 D38 D39 1 -0.10204 -0.04164 0.00000 -0.06040 0.00000 D40 D41 D42 1 0.04164 -0.04101 -0.04426 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8439 Tangent TS vect // Eig F Eigenval 1 R1 0.05372 0.00044 0.00000 0.04096 2 R2 0.00411 0.00000 0.00000 0.01501 3 R3 0.00302 0.00000 -0.00867 0.01660 4 R4 -0.05372 -0.00044 0.00000 0.02012 5 R5 0.00000 0.00000 0.00488 0.02709 6 R6 0.58027 0.38869 0.00000 0.04025 7 R7 -0.00411 0.00000 0.00000 0.00594 8 R8 -0.00302 0.00000 0.00000 0.05192 9 R9 -0.05372 -0.00044 0.00000 0.05456 10 R10 -0.00302 0.00000 0.00000 0.06027 11 R11 -0.00411 0.00000 0.00000 0.06336 12 R12 0.05372 0.00044 -0.00059 0.06436 13 R13 0.00000 0.00000 0.00000 0.06734 14 R14 0.00302 0.00000 0.00000 0.06736 15 R15 0.00411 0.00000 -0.00274 0.07207 16 R16 -0.58027 -0.38869 0.00000 0.07935 17 A1 -0.03742 0.03942 0.00000 0.08055 18 A2 -0.01126 -0.05746 0.00000 0.08121 19 A3 -0.01888 -0.04306 0.00135 0.08200 20 A4 0.00000 0.00000 0.00000 0.08615 21 A5 -0.00804 0.01499 0.00000 0.09363 22 A6 0.00804 -0.01499 0.00174 0.09616 23 A7 -0.10933 -0.07575 0.00000 0.14822 24 A8 0.03742 -0.03942 0.00000 0.14835 25 A9 0.01126 0.05746 0.00000 0.15197 26 A10 -0.04020 -0.10778 -0.00256 0.15539 27 A11 -0.00219 0.05422 0.00000 0.18742 28 A12 0.01888 0.04306 0.00287 0.32425 29 A13 -0.10933 -0.07575 0.00000 0.34436 30 A14 -0.00219 0.05422 0.00000 0.34436 31 A15 -0.04020 -0.10778 0.00000 0.34436 32 A16 0.01126 0.05746 -0.00022 0.34437 33 A17 0.03742 -0.03942 0.00000 0.34441 34 A18 0.01888 0.04306 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00804 -0.01499 -0.00051 0.34502 37 A21 -0.00804 0.01499 0.00000 0.34598 38 A22 -0.01126 -0.05746 0.00000 0.38497 39 A23 -0.03742 0.03942 0.00000 0.40426 40 A24 -0.01888 -0.04306 0.00357 0.40443 41 A25 0.10933 0.07575 0.00000 0.42370 42 A26 0.04020 0.10778 0.01241 0.57334 43 A27 0.00219 -0.05422 0.000001000.00000 44 A28 0.10933 0.07575 0.000001000.00000 45 A29 0.00219 -0.05422 0.000001000.00000 46 A30 0.04020 0.10778 0.000001000.00000 47 D1 0.16827 0.23908 0.000001000.00000 48 D2 0.16653 0.24232 0.000001000.00000 49 D3 -0.00469 0.07555 0.000001000.00000 50 D4 -0.00643 0.07880 0.000001000.00000 51 D5 0.05920 0.04101 0.000001000.00000 52 D6 0.16827 0.23908 0.000001000.00000 53 D7 -0.00469 0.07555 0.000001000.00000 54 D8 0.05746 0.04426 0.000001000.00000 55 D9 0.16653 0.24232 0.000001000.00000 56 D10 -0.00643 0.07880 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00536 0.06040 0.000001000.00000 59 D13 0.00851 0.10204 0.000001000.00000 60 D14 -0.00851 -0.10204 0.000001000.00000 61 D15 -0.01387 -0.04164 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00536 -0.06040 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01387 0.04164 0.000001000.00000 66 D20 -0.05920 -0.04101 0.000001000.00000 67 D21 -0.05746 -0.04426 0.000001000.00000 68 D22 0.00469 -0.07555 0.000001000.00000 69 D23 0.00643 -0.07880 0.000001000.00000 70 D24 -0.16827 -0.23908 0.000001000.00000 71 D25 -0.16653 -0.24232 0.000001000.00000 72 D26 0.00469 -0.07555 0.000001000.00000 73 D27 -0.16827 -0.23908 0.000001000.00000 74 D28 0.00643 -0.07880 0.000001000.00000 75 D29 -0.16653 -0.24232 0.000001000.00000 76 D30 0.05920 0.04101 0.000001000.00000 77 D31 0.05746 0.04426 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00536 0.06040 0.000001000.00000 80 D34 0.00851 0.10204 0.000001000.00000 81 D35 -0.00851 -0.10204 0.000001000.00000 82 D36 -0.01387 -0.04164 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00536 -0.06040 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01387 0.04164 0.000001000.00000 87 D41 -0.05920 -0.04101 0.000001000.00000 88 D42 -0.05746 -0.04426 0.000001000.00000 RFO step: Lambda0=4.095799059D-02 Lambda=-4.78250040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.03029605 RMS(Int)= 0.00076418 Iteration 2 RMS(Cart)= 0.00111028 RMS(Int)= 0.00021848 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00021848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60784 -0.00136 0.00000 0.00368 0.00368 2.61152 R2 2.02803 -0.00005 0.00000 0.00061 0.00061 2.02865 R3 2.02993 -0.00019 0.00000 -0.00023 -0.00023 2.02970 R4 2.60784 -0.00136 0.00000 0.00368 0.00368 2.61152 R5 2.03710 -0.00193 0.00000 -0.00062 -0.00062 2.03648 R6 4.12103 0.00299 0.00000 -0.08467 -0.08467 4.03636 R7 2.02803 -0.00005 0.00000 0.00061 0.00061 2.02865 R8 2.02993 -0.00019 0.00000 -0.00023 -0.00023 2.02970 R9 2.60784 -0.00136 0.00000 0.00368 0.00368 2.61152 R10 2.02993 -0.00019 0.00000 -0.00023 -0.00023 2.02970 R11 2.02803 -0.00005 0.00000 0.00061 0.00061 2.02865 R12 2.60784 -0.00136 0.00000 0.00368 0.00368 2.61152 R13 2.03710 -0.00193 0.00000 -0.00062 -0.00062 2.03648 R14 2.02993 -0.00019 0.00000 -0.00023 -0.00023 2.02970 R15 2.02803 -0.00005 0.00000 0.00061 0.00061 2.02865 R16 4.12103 0.00299 0.00000 -0.08467 -0.08467 4.03636 A1 2.10480 -0.00057 0.00000 -0.00668 -0.00726 2.09754 A2 2.07756 -0.00014 0.00000 -0.00503 -0.00526 2.07231 A3 2.01513 0.00000 0.00000 -0.00757 -0.00780 2.00733 A4 2.10258 0.00344 0.00000 0.00030 0.00007 2.10264 A5 2.05763 -0.00190 0.00000 -0.00231 -0.00225 2.05538 A6 2.05763 -0.00190 0.00000 -0.00231 -0.00225 2.05538 A7 1.75290 0.00163 0.00000 0.03295 0.03248 1.78538 A8 2.10480 -0.00057 0.00000 -0.00668 -0.00726 2.09754 A9 2.07756 -0.00014 0.00000 -0.00503 -0.00526 2.07231 A10 1.73413 0.00164 0.00000 0.01348 0.01369 1.74782 A11 1.60857 -0.00177 0.00000 -0.00371 -0.00353 1.60504 A12 2.01513 0.00000 0.00000 -0.00757 -0.00780 2.00733 A13 1.75290 0.00163 0.00000 0.03295 0.03248 1.78538 A14 1.60857 -0.00177 0.00000 -0.00371 -0.00353 1.60504 A15 1.73413 0.00164 0.00000 0.01348 0.01369 1.74782 A16 2.07756 -0.00014 0.00000 -0.00503 -0.00526 2.07231 A17 2.10480 -0.00057 0.00000 -0.00668 -0.00726 2.09754 A18 2.01513 0.00000 0.00000 -0.00757 -0.00780 2.00733 A19 2.10258 0.00344 0.00000 0.00030 0.00007 2.10264 A20 2.05763 -0.00190 0.00000 -0.00231 -0.00225 2.05538 A21 2.05763 -0.00190 0.00000 -0.00231 -0.00225 2.05538 A22 2.07756 -0.00014 0.00000 -0.00503 -0.00526 2.07231 A23 2.10480 -0.00057 0.00000 -0.00668 -0.00726 2.09754 A24 2.01513 0.00000 0.00000 -0.00757 -0.00780 2.00733 A25 1.75290 0.00163 0.00000 0.03294 0.03248 1.78538 A26 1.73413 0.00164 0.00000 0.01348 0.01369 1.74782 A27 1.60857 -0.00177 0.00000 -0.00371 -0.00353 1.60504 A28 1.75290 0.00163 0.00000 0.03294 0.03248 1.78538 A29 1.60857 -0.00177 0.00000 -0.00371 -0.00353 1.60504 A30 1.73413 0.00164 0.00000 0.01348 0.01369 1.74782 D1 3.11949 -0.00158 0.00000 -0.02675 -0.02701 3.09247 D2 0.36622 -0.00015 0.00000 -0.01398 -0.01413 0.35209 D3 -0.47449 -0.00333 0.00000 -0.07670 -0.07662 -0.55111 D4 3.05543 -0.00189 0.00000 -0.06392 -0.06374 2.99169 D5 -1.24298 0.00448 0.00000 0.06303 0.06316 -1.17982 D6 -3.11949 0.00158 0.00000 0.02675 0.02701 -3.09247 D7 0.47449 0.00333 0.00000 0.07670 0.07662 0.55111 D8 1.51029 0.00304 0.00000 0.05025 0.05027 1.56056 D9 -0.36622 0.00015 0.00000 0.01398 0.01413 -0.35209 D10 -3.05543 0.00189 0.00000 0.06392 0.06374 -2.99169 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09535 -0.00031 0.00000 -0.00109 -0.00120 2.09415 D13 -2.15900 -0.00046 0.00000 -0.00791 -0.00821 -2.16720 D14 2.15900 0.00046 0.00000 0.00791 0.00821 2.16720 D15 -2.02884 0.00015 0.00000 0.00682 0.00701 -2.02183 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09535 0.00031 0.00000 0.00109 0.00120 -2.09415 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02884 -0.00015 0.00000 -0.00682 -0.00701 2.02183 D20 1.24298 -0.00448 0.00000 -0.06303 -0.06316 1.17982 D21 -1.51029 -0.00304 0.00000 -0.05025 -0.05027 -1.56056 D22 -0.47449 -0.00333 0.00000 -0.07670 -0.07662 -0.55111 D23 3.05543 -0.00189 0.00000 -0.06392 -0.06374 2.99169 D24 3.11949 -0.00158 0.00000 -0.02675 -0.02701 3.09247 D25 0.36622 -0.00015 0.00000 -0.01398 -0.01413 0.35209 D26 0.47449 0.00333 0.00000 0.07670 0.07662 0.55111 D27 -3.11949 0.00158 0.00000 0.02675 0.02701 -3.09247 D28 -3.05543 0.00189 0.00000 0.06392 0.06374 -2.99169 D29 -0.36622 0.00015 0.00000 0.01398 0.01413 -0.35209 D30 1.24298 -0.00448 0.00000 -0.06303 -0.06316 1.17982 D31 -1.51029 -0.00304 0.00000 -0.05025 -0.05027 -1.56056 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09535 0.00031 0.00000 0.00109 0.00120 -2.09415 D34 2.15900 0.00046 0.00000 0.00791 0.00821 2.16720 D35 -2.15900 -0.00046 0.00000 -0.00791 -0.00821 -2.16720 D36 2.02884 -0.00015 0.00000 -0.00682 -0.00701 2.02183 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09535 -0.00031 0.00000 -0.00109 -0.00120 2.09415 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02884 0.00015 0.00000 0.00682 0.00701 -2.02183 D41 -1.24298 0.00448 0.00000 0.06303 0.06316 -1.17982 D42 1.51029 0.00304 0.00000 0.05025 0.05027 1.56056 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.150532 0.001800 NO RMS Displacement 0.030219 0.001200 NO Predicted change in Energy=-2.371173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077993 -0.572147 0.225202 2 6 0 0.072262 0.327816 1.263129 3 6 0 1.186464 0.276930 2.079074 4 6 0 0.907443 -1.569904 3.115238 5 6 0 -0.283641 -2.027893 2.584797 6 6 0 -0.357014 -2.418981 1.261366 7 1 0 -0.966226 -0.557454 -0.377506 8 1 0 -0.816292 0.794715 1.655338 9 1 0 -1.197633 -1.729365 3.071470 10 1 0 0.512324 -2.850813 0.801586 11 1 0 -1.294640 -2.731211 0.842078 12 1 0 0.800953 -0.940384 -0.270258 13 1 0 1.277003 0.948864 2.911383 14 1 0 2.118036 -0.055970 1.660770 15 1 0 1.829406 -1.966398 2.732614 16 1 0 0.948590 -1.224893 4.130967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381956 0.000000 3 C 2.399296 1.381956 0.000000 4 C 3.212305 2.780139 2.135950 0.000000 5 C 2.780139 2.724488 2.780139 1.381956 0.000000 6 C 2.135950 2.780139 3.212305 2.399296 1.381956 7 H 1.073514 2.133974 3.371210 4.090837 3.376884 8 H 2.111560 1.077660 2.111560 3.270166 3.019060 9 H 3.270166 3.019060 3.270166 2.111560 1.077660 10 H 2.423429 3.241968 3.445173 2.673917 2.119103 11 H 2.553884 3.376884 4.090837 3.371210 2.133974 12 H 1.074069 2.119103 2.673917 3.445173 3.241968 13 H 3.371210 2.133974 1.073514 2.553884 3.376884 14 H 2.673917 2.119103 1.074069 2.423429 3.241968 15 H 3.445173 3.241968 2.423429 1.074069 2.119103 16 H 4.090837 3.376884 2.553884 1.073514 2.133974 6 7 8 9 10 6 C 0.000000 7 H 2.553884 0.000000 8 H 3.270166 2.446078 0.000000 9 H 2.111560 3.649981 2.919217 0.000000 10 H 1.074069 2.972517 3.972906 3.055155 0.000000 11 H 1.073514 2.514052 3.649981 2.446078 1.811370 12 H 2.423429 1.811370 3.055155 3.972906 2.209501 13 H 4.090837 4.256509 2.446078 3.649981 4.412882 14 H 3.445173 3.730781 3.055155 3.972906 3.335814 15 H 2.673917 4.412882 3.972906 3.055155 2.499153 16 H 3.371210 4.943513 3.649981 2.446078 3.730781 11 12 13 14 15 11 H 0.000000 12 H 2.972517 0.000000 13 H 4.943513 3.730781 0.000000 14 H 4.412882 2.499153 1.811370 0.000000 15 H 3.730781 3.335814 2.972517 2.209501 0.000000 16 H 4.256509 4.412882 2.514052 2.972517 1.811370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199648 1.067975 0.185889 2 6 0 0.000000 1.362244 -0.433830 3 6 0 -1.199648 1.067975 0.185889 4 6 0 -1.199648 -1.067975 0.185889 5 6 0 0.000000 -1.362244 -0.433830 6 6 0 1.199648 -1.067975 0.185889 7 1 0 2.128254 1.257026 -0.318474 8 1 0 0.000000 1.459608 -1.507083 9 1 0 0.000000 -1.459608 -1.507083 10 1 0 1.249576 -1.104750 1.258167 11 1 0 2.128254 -1.257026 -0.318474 12 1 0 1.249576 1.104750 1.258167 13 1 0 -2.128254 1.257026 -0.318474 14 1 0 -1.249576 1.104750 1.258167 15 1 0 -1.249576 -1.104750 1.258167 16 1 0 -2.128254 -1.257026 -0.318474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459508 3.8168850 2.4238522 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.6975224821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.601727718 A.U. after 12 cycles Convg = 0.2540D-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 -0.002536965 0.000529425 0.001821250 2 6 0.004341874 0.000053925 -0.002986129 3 6 -0.002808457 0.000347119 0.001423204 4 6 -0.002610643 0.001656437 0.000688613 5 6 0.003803046 -0.003512556 -0.000985159 6 6 -0.002339151 0.001838743 0.001086658 7 1 -0.000102201 0.000333399 0.000003826 8 1 0.001769574 0.001929030 -0.002090461 9 1 0.001008470 -0.003108689 0.000735946 10 1 -0.000365762 -0.001320793 0.000352764 11 1 -0.000173543 -0.000138807 0.000268757 12 1 -0.000010204 0.001032629 -0.000967621 13 1 -0.000172905 0.000285922 -0.000099836 14 1 0.000398335 0.001306961 -0.000368646 15 1 0.000042777 -0.001046461 0.000951739 16 1 -0.000244247 -0.000186285 0.000165095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341874 RMS 0.001624165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003364633 RMS 0.001151393 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 --- 0.00591 0.01440 0.01690 0.02015 0.02745 Eigenvalues --- 0.04036 0.04111 0.05257 0.05392 0.06195 Eigenvalues --- 0.06258 0.06403 0.06588 0.06736 0.07210 Eigenvalues --- 0.07908 0.08134 0.08204 0.08306 0.08593 Eigenvalues --- 0.09643 0.09795 0.14756 0.14782 0.15603 Eigenvalues --- 0.15663 0.19001 0.32325 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34504 0.34598 0.38501 0.40368 0.40477 Eigenvalues --- 0.42273 0.569641000.000001000.000001000.00000 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 0.00322 0.00000 0.00000 -0.00322 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00322 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00322 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01160 0.00984 -0.00126 0.00000 A5 A6 A7 A8 A9 1 0.00486 -0.00486 -0.00968 0.01160 -0.00984 A10 A11 A12 A13 A14 1 -0.01029 0.01373 0.00126 0.00968 -0.01373 A15 A16 A17 A18 A19 1 0.01029 0.00984 -0.01160 -0.00126 0.00000 A20 A21 A22 A23 A24 1 0.00486 -0.00486 -0.00984 0.01160 0.00126 A25 A26 A27 A28 A29 1 0.00968 0.01029 -0.01373 -0.00968 0.01373 A30 D1 D2 D3 D4 1 -0.01029 -0.08353 -0.08245 -0.09044 -0.08936 D5 D6 D7 D8 D9 1 -0.09791 -0.08353 -0.09044 -0.09682 -0.08245 D10 D11 D12 D13 D14 1 -0.08936 0.20221 0.21029 0.20732 0.20732 D15 D16 D17 D18 D19 1 0.21540 0.21243 0.21029 0.21836 0.21540 D20 D21 D22 D23 D24 1 -0.09791 -0.09682 -0.09044 -0.08936 -0.08353 D25 D26 D27 D28 D29 1 -0.08245 -0.09044 -0.08353 -0.08936 -0.08245 D30 D31 D32 D33 D34 1 -0.09791 -0.09682 0.20221 0.21029 0.20732 D35 D36 D37 D38 D39 1 0.20732 0.21540 0.21243 0.21029 0.21836 D40 D41 D42 1 0.21540 -0.09791 -0.09682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 0.00322 0.00000 0.00591 2 R2 0.00411 0.00000 0.00000 0.01440 3 R3 0.00302 0.00000 -0.00421 0.01690 4 R4 -0.05344 -0.00322 0.00000 0.02015 5 R5 0.00000 0.00000 0.00221 0.02745 6 R6 0.58142 0.00000 0.00000 0.04036 7 R7 -0.00411 0.00000 0.00000 0.04111 8 R8 -0.00302 0.00000 0.00000 0.05257 9 R9 -0.05344 0.00322 0.00000 0.05392 10 R10 -0.00302 0.00000 0.00000 0.06195 11 R11 -0.00411 0.00000 0.00046 0.06258 12 R12 0.05344 -0.00322 0.00000 0.06403 13 R13 0.00000 0.00000 0.00000 0.06588 14 R14 0.00302 0.00000 0.00000 0.06736 15 R15 0.00411 0.00000 -0.00062 0.07210 16 R16 -0.58142 0.00000 0.00000 0.07908 17 A1 -0.04153 -0.01160 0.00000 0.08134 18 A2 -0.01349 0.00984 0.00000 0.08204 19 A3 -0.02031 -0.00126 0.00041 0.08306 20 A4 0.00000 0.00000 0.00000 0.08593 21 A5 -0.00739 0.00486 0.00000 0.09643 22 A6 0.00739 -0.00486 0.00118 0.09795 23 A7 -0.10947 -0.00968 0.00000 0.14756 24 A8 0.04153 0.01160 0.00000 0.14782 25 A9 0.01349 -0.00984 -0.00127 0.15603 26 A10 -0.04127 -0.01029 0.00000 0.15663 27 A11 -0.00185 0.01373 0.00000 0.19001 28 A12 0.02031 0.00126 0.00229 0.32325 29 A13 -0.10947 0.00968 0.00000 0.34436 30 A14 -0.00185 -0.01373 0.00000 0.34436 31 A15 -0.04127 0.01029 0.00000 0.34436 32 A16 0.01349 0.00984 0.00007 0.34437 33 A17 0.04153 -0.01160 0.00000 0.34441 34 A18 0.02031 -0.00126 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00739 0.00486 0.00006 0.34504 37 A21 -0.00739 -0.00486 0.00000 0.34598 38 A22 -0.01349 -0.00984 0.00000 0.38501 39 A23 -0.04153 0.01160 0.00298 0.40368 40 A24 -0.02031 0.00126 0.00000 0.40477 41 A25 0.10947 0.00968 0.00000 0.42273 42 A26 0.04127 0.01029 0.00873 0.56964 43 A27 0.00185 -0.01373 0.000001000.00000 44 A28 0.10947 -0.00968 0.000001000.00000 45 A29 0.00185 0.01373 0.000001000.00000 46 A30 0.04127 -0.01029 0.000001000.00000 47 D1 0.16679 -0.08353 0.000001000.00000 48 D2 0.16514 -0.08245 0.000001000.00000 49 D3 -0.00479 -0.09044 0.000001000.00000 50 D4 -0.00644 -0.08936 0.000001000.00000 51 D5 0.05788 -0.09791 0.000001000.00000 52 D6 0.16679 -0.08353 0.000001000.00000 53 D7 -0.00479 -0.09044 0.000001000.00000 54 D8 0.05623 -0.09682 0.000001000.00000 55 D9 0.16514 -0.08245 0.000001000.00000 56 D10 -0.00644 -0.08936 0.000001000.00000 57 D11 0.00000 0.20221 0.000001000.00000 58 D12 -0.00461 0.21029 0.000001000.00000 59 D13 0.01063 0.20732 0.000001000.00000 60 D14 -0.01063 0.20732 0.000001000.00000 61 D15 -0.01525 0.21540 0.000001000.00000 62 D16 0.00000 0.21243 0.000001000.00000 63 D17 0.00461 0.21029 0.000001000.00000 64 D18 0.00000 0.21836 0.000001000.00000 65 D19 0.01525 0.21540 0.000001000.00000 66 D20 -0.05788 -0.09791 0.000001000.00000 67 D21 -0.05623 -0.09682 0.000001000.00000 68 D22 0.00479 -0.09044 0.000001000.00000 69 D23 0.00644 -0.08936 0.000001000.00000 70 D24 -0.16679 -0.08353 0.000001000.00000 71 D25 -0.16514 -0.08245 0.000001000.00000 72 D26 0.00479 -0.09044 0.000001000.00000 73 D27 -0.16679 -0.08353 0.000001000.00000 74 D28 0.00644 -0.08936 0.000001000.00000 75 D29 -0.16514 -0.08245 0.000001000.00000 76 D30 0.05788 -0.09791 0.000001000.00000 77 D31 0.05623 -0.09682 0.000001000.00000 78 D32 0.00000 0.20221 0.000001000.00000 79 D33 -0.00461 0.21029 0.000001000.00000 80 D34 0.01063 0.20732 0.000001000.00000 81 D35 -0.01063 0.20732 0.000001000.00000 82 D36 -0.01525 0.21540 0.000001000.00000 83 D37 0.00000 0.21243 0.000001000.00000 84 D38 0.00461 0.21029 0.000001000.00000 85 D39 0.00000 0.21836 0.000001000.00000 86 D40 0.01525 0.21540 0.000001000.00000 87 D41 -0.05788 -0.09791 0.000001000.00000 88 D42 -0.05623 -0.09682 0.000001000.00000 RFO step: Lambda0=5.907148857D-03 Lambda=-1.34655694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02305763 RMS(Int)= 0.00046120 Iteration 2 RMS(Cart)= 0.00063224 RMS(Int)= 0.00015915 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61152 -0.00087 0.00000 0.00306 0.00284 2.61436 R2 2.02865 0.00009 0.00000 0.00095 0.00095 2.02960 R3 2.02970 0.00008 0.00000 0.00070 0.00230 2.03199 R4 2.61152 -0.00087 0.00000 0.00303 0.00284 2.61436 R5 2.03648 -0.00138 0.00000 -0.00063 -0.00063 2.03585 R6 4.03636 0.00336 0.00000 -0.05181 -0.05158 3.98478 R7 2.02865 0.00009 0.00000 0.00095 0.00095 2.02960 R8 2.02970 0.00008 0.00000 0.00070 0.00230 2.03199 R9 2.61152 -0.00087 0.00000 0.00306 0.00284 2.61436 R10 2.02970 0.00008 0.00000 0.00070 0.00230 2.03199 R11 2.02865 0.00009 0.00000 0.00095 0.00095 2.02960 R12 2.61152 -0.00087 0.00000 0.00303 0.00284 2.61436 R13 2.03648 -0.00138 0.00000 -0.00063 -0.00063 2.03585 R14 2.02970 0.00008 0.00000 0.00070 0.00230 2.03199 R15 2.02865 0.00009 0.00000 0.00095 0.00095 2.02960 R16 4.03636 0.00336 0.00000 -0.05181 -0.05158 3.98478 A1 2.09754 -0.00042 0.00000 -0.00827 -0.00866 2.08888 A2 2.07231 -0.00006 0.00000 -0.00375 -0.00496 2.06734 A3 2.00733 -0.00004 0.00000 -0.00767 -0.00650 2.00083 A4 2.10264 0.00270 0.00000 0.00269 0.00310 2.10574 A5 2.05538 -0.00140 0.00000 -0.00191 -0.00218 2.05320 A6 2.05538 -0.00140 0.00000 -0.00196 -0.00218 2.05320 A7 1.78538 0.00052 0.00000 0.02267 0.02236 1.80773 A8 2.09754 -0.00042 0.00000 -0.00816 -0.00866 2.08888 A9 2.07231 -0.00006 0.00000 -0.00384 -0.00496 2.06734 A10 1.74782 0.00119 0.00000 0.01138 0.01139 1.75922 A11 1.60504 -0.00066 0.00000 0.00593 0.00549 1.61053 A12 2.00733 -0.00004 0.00000 -0.00766 -0.00650 2.00083 A13 1.78538 0.00052 0.00000 0.02276 0.02236 1.80773 A14 1.60504 -0.00066 0.00000 0.00581 0.00549 1.61053 A15 1.74782 0.00119 0.00000 0.01147 0.01139 1.75922 A16 2.07231 -0.00006 0.00000 -0.00375 -0.00496 2.06734 A17 2.09754 -0.00042 0.00000 -0.00827 -0.00866 2.08888 A18 2.00733 -0.00004 0.00000 -0.00767 -0.00650 2.00083 A19 2.10264 0.00270 0.00000 0.00269 0.00310 2.10574 A20 2.05538 -0.00140 0.00000 -0.00191 -0.00218 2.05320 A21 2.05538 -0.00140 0.00000 -0.00196 -0.00218 2.05320 A22 2.07231 -0.00006 0.00000 -0.00384 -0.00496 2.06734 A23 2.09754 -0.00042 0.00000 -0.00816 -0.00866 2.08888 A24 2.00733 -0.00004 0.00000 -0.00766 -0.00650 2.00083 A25 1.78538 0.00052 0.00000 0.02276 0.02236 1.80773 A26 1.74782 0.00119 0.00000 0.01147 0.01139 1.75922 A27 1.60504 -0.00066 0.00000 0.00581 0.00549 1.61053 A28 1.78538 0.00052 0.00000 0.02267 0.02236 1.80773 A29 1.60504 -0.00066 0.00000 0.00593 0.00549 1.61053 A30 1.74782 0.00119 0.00000 0.01138 0.01139 1.75922 D1 3.09247 -0.00068 0.00000 -0.02035 -0.02082 3.07165 D2 0.35209 -0.00008 0.00000 -0.01663 -0.01684 0.33525 D3 -0.55111 -0.00184 0.00000 -0.06588 -0.06476 -0.61587 D4 2.99169 -0.00124 0.00000 -0.06215 -0.06078 2.93092 D5 -1.17982 0.00233 0.00000 0.04583 0.04664 -1.13318 D6 -3.09247 0.00068 0.00000 0.01958 0.02082 -3.07165 D7 0.55111 0.00184 0.00000 0.06504 0.06476 0.61587 D8 1.56056 0.00173 0.00000 0.04212 0.04265 1.60322 D9 -0.35209 0.00008 0.00000 0.01587 0.01684 -0.33525 D10 -2.99169 0.00124 0.00000 0.06133 0.06078 -2.93092 D11 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D12 2.09415 -0.00015 0.00000 0.00239 0.00032 2.09448 D13 -2.16720 -0.00019 0.00000 -0.00278 -0.00363 -2.17083 D14 2.16720 0.00019 0.00000 0.00470 0.00363 2.17083 D15 -2.02183 0.00004 0.00000 0.00615 0.00395 -2.01787 D16 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 D17 -2.09415 0.00015 0.00000 -0.00045 -0.00032 -2.09448 D18 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D19 2.02183 -0.00004 0.00000 -0.00416 -0.00395 2.01787 D20 1.17982 -0.00233 0.00000 -0.04673 -0.04664 1.13318 D21 -1.56056 -0.00173 0.00000 -0.04301 -0.04265 -1.60322 D22 -0.55111 -0.00184 0.00000 -0.06588 -0.06476 -0.61587 D23 2.99169 -0.00124 0.00000 -0.06215 -0.06078 2.93092 D24 3.09247 -0.00068 0.00000 -0.02035 -0.02082 3.07165 D25 0.35209 -0.00008 0.00000 -0.01663 -0.01684 0.33525 D26 0.55111 0.00184 0.00000 0.06504 0.06476 0.61587 D27 -3.09247 0.00068 0.00000 0.01958 0.02082 -3.07165 D28 -2.99169 0.00124 0.00000 0.06133 0.06078 -2.93092 D29 -0.35209 0.00008 0.00000 0.01587 0.01684 -0.33525 D30 1.17982 -0.00233 0.00000 -0.04673 -0.04664 1.13318 D31 -1.56056 -0.00173 0.00000 -0.04301 -0.04265 -1.60322 D32 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D33 -2.09415 0.00015 0.00000 -0.00045 -0.00032 -2.09448 D34 2.16720 0.00019 0.00000 0.00470 0.00363 2.17083 D35 -2.16720 -0.00019 0.00000 -0.00278 -0.00363 -2.17083 D36 2.02183 -0.00004 0.00000 -0.00416 -0.00395 2.01787 D37 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 D38 2.09415 -0.00015 0.00000 0.00239 0.00032 2.09448 D39 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D40 -2.02183 0.00004 0.00000 0.00615 0.00395 -2.01787 D41 -1.17982 0.00233 0.00000 0.04583 0.04664 -1.13318 D42 1.56056 0.00173 0.00000 0.04212 0.04265 1.60322 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.122145 0.001800 NO RMS Displacement 0.023067 0.001200 NO Predicted change in Energy=-7.096598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083999 -0.583522 0.231442 2 6 0 0.085488 0.337676 1.249592 3 6 0 1.182955 0.267232 2.088975 4 6 0 0.907499 -1.556003 3.111899 5 6 0 -0.274810 -2.047120 2.587579 6 6 0 -0.359455 -2.406756 1.254366 7 1 0 -0.973331 -0.553930 -0.369994 8 1 0 -0.791447 0.845666 1.615057 9 1 0 -1.190251 -1.794001 3.096039 10 1 0 0.502472 -2.848461 0.787231 11 1 0 -1.301346 -2.725049 0.848111 12 1 0 0.789088 -0.951365 -0.277132 13 1 0 1.266412 0.950047 2.913785 14 1 0 2.122456 -0.056015 1.677772 15 1 0 1.835840 -1.953111 2.742136 16 1 0 0.938397 -1.221072 4.131889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383460 0.000000 3 C 2.404034 1.383460 0.000000 4 C 3.197783 2.780271 2.108657 0.000000 5 C 2.780271 2.758129 2.780271 1.383460 0.000000 6 C 2.108657 2.780271 3.197783 2.404034 1.383460 7 H 1.074017 2.130520 3.372003 4.082309 3.385969 8 H 2.111267 1.077327 2.111267 3.300753 3.095307 9 H 3.300753 3.095307 3.300753 2.111267 1.077327 10 H 2.404746 3.246402 3.444581 2.690460 2.118388 11 H 2.539361 3.385969 4.082309 3.372003 2.130520 12 H 1.075285 2.118388 2.690460 3.444581 3.246402 13 H 3.372003 2.130520 1.074017 2.539361 3.385969 14 H 2.690460 2.118388 1.075285 2.404746 3.246402 15 H 3.444581 3.246402 2.404746 1.075285 2.118388 16 H 4.082309 3.385969 2.539361 1.074017 2.130520 6 7 8 9 10 6 C 0.000000 7 H 2.539361 0.000000 8 H 3.300753 2.435647 0.000000 9 H 2.111267 3.687575 3.052900 0.000000 10 H 1.075285 2.963451 4.000763 3.050867 0.000000 11 H 1.074017 2.511002 3.687575 2.435647 1.809060 12 H 2.404746 1.809060 3.050867 4.000763 2.194081 13 H 4.082309 4.249893 2.435647 3.687575 4.419785 14 H 3.444581 3.745018 3.050867 4.000763 3.348905 15 H 2.690460 4.419785 4.000763 3.050867 2.530054 16 H 3.372003 4.936266 3.687575 2.435647 3.745018 11 12 13 14 15 11 H 0.000000 12 H 2.963451 0.000000 13 H 4.936266 3.745018 0.000000 14 H 4.419785 2.530054 1.809060 0.000000 15 H 3.745018 3.348905 2.963451 2.194081 0.000000 16 H 4.249893 4.419785 2.511002 2.963451 1.809060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202017 1.054328 0.181112 2 6 0 0.000000 1.379065 -0.421932 3 6 0 -1.202017 1.054328 0.181112 4 6 0 -1.202017 -1.054328 0.181112 5 6 0 0.000000 -1.379065 -0.421932 6 6 0 1.202017 -1.054328 0.181112 7 1 0 2.124947 1.255501 -0.330008 8 1 0 0.000000 1.526450 -1.489130 9 1 0 0.000000 -1.526450 -1.489130 10 1 0 1.265027 -1.097041 1.253698 11 1 0 2.124947 -1.255501 -0.330008 12 1 0 1.265027 1.097041 1.253698 13 1 0 -2.124947 1.255501 -0.330008 14 1 0 -1.265027 1.097041 1.253698 15 1 0 -1.265027 -1.097041 1.253698 16 1 0 -2.124947 -1.255501 -0.330008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491649 3.8289337 2.4191193 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.7288602041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602497522 A.U. after 10 cycles Convg = 0.2389D-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 -0.000429755 0.002357462 -0.000778819 2 6 0.001530762 -0.001311362 -0.000443470 3 6 -0.000436094 0.002353206 -0.000788113 4 6 -0.001052682 -0.001727965 0.001501624 5 6 0.001718548 -0.000068414 -0.001140824 6 6 -0.001046343 -0.001723709 0.001510917 7 1 0.000034241 0.000242780 -0.000136361 8 1 0.000975849 0.000462840 -0.000877572 9 1 0.000726765 -0.001185832 0.000047414 10 1 -0.000636365 0.000075789 0.000068750 11 1 -0.000039053 -0.000242355 0.000135824 12 1 -0.000623053 0.000163896 0.000019317 13 1 0.000035718 0.000243772 -0.000134197 14 1 -0.000353824 0.000344682 0.000414045 15 1 -0.000367136 0.000256575 0.000463477 16 1 -0.000037577 -0.000241364 0.000137988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357462 RMS 0.000910179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002808834 RMS 0.000681809 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 10 11 12 Eigenvalues --- 0.00588 0.01396 0.01688 0.02012 0.02851 Eigenvalues --- 0.03994 0.04166 0.05299 0.05347 0.06089 Eigenvalues --- 0.06209 0.06450 0.06640 0.06763 0.07190 Eigenvalues --- 0.07886 0.08192 0.08261 0.08371 0.08627 Eigenvalues --- 0.09847 0.09922 0.14744 0.14778 0.15665 Eigenvalues --- 0.15986 0.19199 0.32221 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34504 0.34598 0.38520 0.40272 0.40539 Eigenvalues --- 0.42201 0.564781000.000001000.000001000.00000 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 0.00310 0.00000 0.00000 -0.00310 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00310 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00310 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01108 0.00934 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00491 -0.00491 -0.00913 0.01108 -0.00934 A10 A11 A12 A13 A14 1 -0.01001 0.01347 0.00125 0.00913 -0.01347 A15 A16 A17 A18 A19 1 0.01001 0.00934 -0.01108 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00491 -0.00491 -0.00934 0.01108 0.00125 A25 A26 A27 A28 A29 1 0.00913 0.01001 -0.01347 -0.00913 0.01347 A30 D1 D2 D3 D4 1 -0.01001 -0.08410 -0.08300 -0.09033 -0.08923 D5 D6 D7 D8 D9 1 -0.09771 -0.08410 -0.09033 -0.09660 -0.08300 D10 D11 D12 D13 D14 1 -0.08923 0.20316 0.21055 0.20753 0.20753 D15 D16 D17 D18 D19 1 0.21492 0.21189 0.21055 0.21795 0.21492 D20 D21 D22 D23 D24 1 -0.09771 -0.09660 -0.09033 -0.08923 -0.08410 D25 D26 D27 D28 D29 1 -0.08300 -0.09033 -0.08410 -0.08923 -0.08300 D30 D31 D32 D33 D34 1 -0.09771 -0.09660 0.20316 0.21055 0.20753 D35 D36 D37 D38 D39 1 0.20753 0.21492 0.21189 0.21055 0.21795 D40 D41 D42 1 0.21492 -0.09771 -0.09660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00310 0.00000 0.00588 2 R2 0.00411 0.00000 0.00000 0.01396 3 R3 0.00302 0.00000 -0.00073 0.01688 4 R4 -0.05317 -0.00310 0.00000 0.02012 5 R5 0.00000 0.00000 -0.00004 0.02851 6 R6 0.58247 0.00000 0.00000 0.03994 7 R7 -0.00411 0.00000 0.00000 0.04166 8 R8 -0.00302 0.00000 0.00000 0.05299 9 R9 -0.05317 0.00310 0.00000 0.05347 10 R10 -0.00302 0.00000 0.00030 0.06089 11 R11 -0.00411 0.00000 0.00000 0.06209 12 R12 0.05317 -0.00310 0.00000 0.06450 13 R13 0.00000 0.00000 0.00000 0.06640 14 R14 0.00302 0.00000 0.00000 0.06763 15 R15 0.00411 0.00000 -0.00020 0.07190 16 R16 -0.58247 0.00000 0.00000 0.07886 17 A1 -0.04471 -0.01108 0.00000 0.08192 18 A2 -0.01583 0.00934 0.00000 0.08261 19 A3 -0.02183 -0.00125 0.00055 0.08371 20 A4 0.00000 0.00000 0.00000 0.08627 21 A5 -0.00683 0.00491 0.00000 0.09847 22 A6 0.00683 -0.00491 0.00030 0.09922 23 A7 -0.10969 -0.00913 0.00000 0.14744 24 A8 0.04471 0.01108 0.00000 0.14778 25 A9 0.01583 -0.00934 -0.00029 0.15665 26 A10 -0.04245 -0.01001 0.00000 0.15986 27 A11 -0.00142 0.01347 0.00000 0.19199 28 A12 0.02183 0.00125 0.00179 0.32221 29 A13 -0.10969 0.00913 0.00000 0.34436 30 A14 -0.00142 -0.01347 0.00000 0.34436 31 A15 -0.04245 0.01001 0.00000 0.34436 32 A16 0.01583 0.00934 -0.00101 0.34438 33 A17 0.04471 -0.01108 0.00000 0.34441 34 A18 0.02183 -0.00125 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00683 0.00491 -0.00063 0.34504 37 A21 -0.00683 -0.00491 0.00000 0.34598 38 A22 -0.01583 -0.00934 0.00000 0.38520 39 A23 -0.04471 0.01108 0.00237 0.40272 40 A24 -0.02183 0.00125 0.00000 0.40539 41 A25 0.10969 0.00913 0.00000 0.42201 42 A26 0.04245 0.01001 0.00543 0.56478 43 A27 0.00142 -0.01347 0.000001000.00000 44 A28 0.10969 -0.00913 0.000001000.00000 45 A29 0.00142 0.01347 0.000001000.00000 46 A30 0.04245 -0.01001 0.000001000.00000 47 D1 0.16534 -0.08410 0.000001000.00000 48 D2 0.16381 -0.08300 0.000001000.00000 49 D3 -0.00481 -0.09033 0.000001000.00000 50 D4 -0.00634 -0.08923 0.000001000.00000 51 D5 0.05661 -0.09771 0.000001000.00000 52 D6 0.16534 -0.08410 0.000001000.00000 53 D7 -0.00481 -0.09033 0.000001000.00000 54 D8 0.05508 -0.09660 0.000001000.00000 55 D9 0.16381 -0.08300 0.000001000.00000 56 D10 -0.00634 -0.08923 0.000001000.00000 57 D11 0.00000 0.20316 0.000001000.00000 58 D12 -0.00421 0.21055 0.000001000.00000 59 D13 0.01213 0.20753 0.000001000.00000 60 D14 -0.01213 0.20753 0.000001000.00000 61 D15 -0.01634 0.21492 0.000001000.00000 62 D16 0.00000 0.21189 0.000001000.00000 63 D17 0.00421 0.21055 0.000001000.00000 64 D18 0.00000 0.21795 0.000001000.00000 65 D19 0.01634 0.21492 0.000001000.00000 66 D20 -0.05661 -0.09771 0.000001000.00000 67 D21 -0.05508 -0.09660 0.000001000.00000 68 D22 0.00481 -0.09033 0.000001000.00000 69 D23 0.00634 -0.08923 0.000001000.00000 70 D24 -0.16534 -0.08410 0.000001000.00000 71 D25 -0.16381 -0.08300 0.000001000.00000 72 D26 0.00481 -0.09033 0.000001000.00000 73 D27 -0.16534 -0.08410 0.000001000.00000 74 D28 0.00634 -0.08923 0.000001000.00000 75 D29 -0.16381 -0.08300 0.000001000.00000 76 D30 0.05661 -0.09771 0.000001000.00000 77 D31 0.05508 -0.09660 0.000001000.00000 78 D32 0.00000 0.20316 0.000001000.00000 79 D33 -0.00421 0.21055 0.000001000.00000 80 D34 0.01213 0.20753 0.000001000.00000 81 D35 -0.01213 0.20753 0.000001000.00000 82 D36 -0.01634 0.21492 0.000001000.00000 83 D37 0.00000 0.21189 0.000001000.00000 84 D38 0.00421 0.21055 0.000001000.00000 85 D39 0.00000 0.21795 0.000001000.00000 86 D40 0.01634 0.21492 0.000001000.00000 87 D41 -0.05661 -0.09771 0.000001000.00000 88 D42 -0.05508 -0.09660 0.000001000.00000 RFO step: Lambda0=5.878345403D-03 Lambda=-1.18323907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00563531 RMS(Int)= 0.00002058 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61436 -0.00040 0.00000 0.00078 0.00078 2.61514 R2 2.02960 0.00005 0.00000 0.00023 0.00023 2.02983 R3 2.03199 -0.00057 0.00000 -0.00160 -0.00160 2.03039 R4 2.61436 -0.00040 0.00000 0.00078 0.00078 2.61514 R5 2.03585 -0.00087 0.00000 -0.00048 -0.00048 2.03538 R6 3.98478 0.00281 0.00000 0.00021 0.00021 3.98500 R7 2.02960 0.00005 0.00000 0.00023 0.00023 2.02983 R8 2.03199 -0.00057 0.00000 -0.00160 -0.00160 2.03039 R9 2.61436 -0.00040 0.00000 0.00078 0.00078 2.61514 R10 2.03199 -0.00057 0.00000 -0.00160 -0.00160 2.03039 R11 2.02960 0.00005 0.00000 0.00023 0.00023 2.02983 R12 2.61436 -0.00040 0.00000 0.00078 0.00078 2.61514 R13 2.03585 -0.00087 0.00000 -0.00048 -0.00048 2.03538 R14 2.03199 -0.00057 0.00000 -0.00160 -0.00160 2.03039 R15 2.02960 0.00005 0.00000 0.00023 0.00023 2.02983 R16 3.98478 0.00281 0.00000 0.00021 0.00021 3.98500 A1 2.08888 -0.00017 0.00000 -0.00151 -0.00151 2.08737 A2 2.06734 0.00019 0.00000 0.00169 0.00168 2.06902 A3 2.00083 -0.00009 0.00000 -0.00231 -0.00231 1.99852 A4 2.10574 0.00205 0.00000 0.00412 0.00411 2.10985 A5 2.05320 -0.00099 0.00000 -0.00109 -0.00110 2.05210 A6 2.05320 -0.00099 0.00000 -0.00109 -0.00110 2.05210 A7 1.80773 -0.00014 0.00000 0.00189 0.00188 1.80961 A8 2.08888 -0.00017 0.00000 -0.00151 -0.00151 2.08737 A9 2.06734 0.00019 0.00000 0.00169 0.00168 2.06902 A10 1.75922 0.00071 0.00000 0.00178 0.00178 1.76100 A11 1.61053 -0.00044 0.00000 0.00034 0.00034 1.61087 A12 2.00083 -0.00009 0.00000 -0.00231 -0.00231 1.99852 A13 1.80773 -0.00014 0.00000 0.00189 0.00188 1.80961 A14 1.61053 -0.00044 0.00000 0.00034 0.00034 1.61087 A15 1.75922 0.00071 0.00000 0.00178 0.00178 1.76100 A16 2.06734 0.00019 0.00000 0.00169 0.00168 2.06902 A17 2.08888 -0.00017 0.00000 -0.00151 -0.00151 2.08737 A18 2.00083 -0.00009 0.00000 -0.00231 -0.00231 1.99852 A19 2.10574 0.00205 0.00000 0.00412 0.00411 2.10985 A20 2.05320 -0.00099 0.00000 -0.00109 -0.00110 2.05210 A21 2.05320 -0.00099 0.00000 -0.00109 -0.00110 2.05210 A22 2.06734 0.00019 0.00000 0.00169 0.00168 2.06902 A23 2.08888 -0.00017 0.00000 -0.00151 -0.00151 2.08737 A24 2.00083 -0.00009 0.00000 -0.00231 -0.00231 1.99852 A25 1.80773 -0.00014 0.00000 0.00189 0.00188 1.80961 A26 1.75922 0.00071 0.00000 0.00178 0.00178 1.76100 A27 1.61053 -0.00044 0.00000 0.00034 0.00034 1.61087 A28 1.80773 -0.00014 0.00000 0.00189 0.00188 1.80961 A29 1.61053 -0.00044 0.00000 0.00034 0.00034 1.61087 A30 1.75922 0.00071 0.00000 0.00178 0.00178 1.76100 D1 3.07165 -0.00012 0.00000 -0.00330 -0.00330 3.06835 D2 0.33525 -0.00009 0.00000 -0.00825 -0.00825 0.32700 D3 -0.61587 -0.00030 0.00000 -0.00823 -0.00823 -0.62410 D4 2.93092 -0.00027 0.00000 -0.01318 -0.01318 2.91774 D5 -1.13318 0.00084 0.00000 0.00612 0.00613 -1.12706 D6 -3.07165 0.00012 0.00000 0.00330 0.00330 -3.06835 D7 0.61587 0.00030 0.00000 0.00823 0.00823 0.62410 D8 1.60322 0.00081 0.00000 0.01107 0.01107 1.61429 D9 -0.33525 0.00009 0.00000 0.00825 0.00825 -0.32700 D10 -2.93092 0.00027 0.00000 0.01318 0.01318 -2.91774 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09448 0.00004 0.00000 0.00222 0.00221 2.09669 D13 -2.17083 -0.00006 0.00000 0.00016 0.00016 -2.17068 D14 2.17083 0.00006 0.00000 -0.00016 -0.00016 2.17068 D15 -2.01787 0.00010 0.00000 0.00206 0.00206 -2.01582 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09448 -0.00004 0.00000 -0.00221 -0.00221 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01787 -0.00010 0.00000 -0.00206 -0.00206 2.01582 D20 1.13318 -0.00084 0.00000 -0.00612 -0.00613 1.12706 D21 -1.60322 -0.00081 0.00000 -0.01107 -0.01107 -1.61429 D22 -0.61587 -0.00030 0.00000 -0.00823 -0.00823 -0.62410 D23 2.93092 -0.00027 0.00000 -0.01318 -0.01318 2.91774 D24 3.07165 -0.00012 0.00000 -0.00330 -0.00330 3.06835 D25 0.33525 -0.00009 0.00000 -0.00825 -0.00825 0.32700 D26 0.61587 0.00030 0.00000 0.00823 0.00823 0.62410 D27 -3.07165 0.00012 0.00000 0.00330 0.00330 -3.06835 D28 -2.93092 0.00027 0.00000 0.01318 0.01318 -2.91774 D29 -0.33525 0.00009 0.00000 0.00825 0.00825 -0.32700 D30 1.13318 -0.00084 0.00000 -0.00612 -0.00613 1.12706 D31 -1.60322 -0.00081 0.00000 -0.01107 -0.01107 -1.61429 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09448 -0.00004 0.00000 -0.00221 -0.00221 -2.09669 D34 2.17083 0.00006 0.00000 -0.00016 -0.00016 2.17068 D35 -2.17083 -0.00006 0.00000 0.00016 0.00016 -2.17068 D36 2.01787 -0.00010 0.00000 -0.00206 -0.00206 2.01582 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09448 0.00004 0.00000 0.00222 0.00221 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01787 0.00010 0.00000 0.00206 0.00206 -2.01582 D41 -1.13318 0.00084 0.00000 0.00612 0.00613 -1.12706 D42 1.60322 0.00081 0.00000 0.01107 0.01107 1.61429 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.026000 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-5.931272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085061 -0.584037 0.230122 2 6 0 0.089058 0.338628 1.246721 3 6 0 1.183751 0.267965 2.090378 4 6 0 0.908280 -1.555368 3.113357 5 6 0 -0.271940 -2.050806 2.587311 6 6 0 -0.360532 -2.407370 1.253100 7 1 0 -0.975651 -0.551029 -0.369489 8 1 0 -0.784928 0.855395 1.606154 9 1 0 -1.187280 -1.807760 3.100314 10 1 0 0.497271 -2.850980 0.782143 11 1 0 -1.304179 -2.725538 0.850516 12 1 0 0.783988 -0.953212 -0.282598 13 1 0 1.263888 0.952811 2.913991 14 1 0 2.125329 -0.052508 1.683996 15 1 0 1.838612 -1.950276 2.748737 16 1 0 0.935361 -1.221698 4.133996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383873 0.000000 3 C 2.407560 1.383873 0.000000 4 C 3.200509 2.782567 2.108770 0.000000 5 C 2.782567 2.763494 2.782567 1.383873 0.000000 6 C 2.108770 2.782567 3.200509 2.407560 1.383873 7 H 1.074139 2.130078 3.374125 4.085109 3.389278 8 H 2.110745 1.077075 2.110745 3.309137 3.109956 9 H 3.309137 3.109956 3.309137 2.110745 1.077075 10 H 2.404760 3.249011 3.451167 2.698537 2.119103 11 H 2.541096 3.389278 4.085109 3.374125 2.130078 12 H 1.074439 2.119103 2.698537 3.451167 3.249011 13 H 3.374125 2.130078 1.074139 2.541096 3.389278 14 H 2.698537 2.119103 1.074439 2.404760 3.249011 15 H 3.451167 3.249011 2.404760 1.074439 2.119103 16 H 4.085109 3.389278 2.541096 1.074139 2.130078 6 7 8 9 10 6 C 0.000000 7 H 2.541096 0.000000 8 H 3.309137 2.432606 0.000000 9 H 2.110745 3.696443 3.080064 0.000000 10 H 1.074439 2.964039 4.007524 3.049581 0.000000 11 H 1.074139 2.514922 3.696443 2.432606 1.807106 12 H 2.404760 1.807106 3.049581 4.007524 2.194858 13 H 4.085109 4.249508 2.432606 3.696443 4.427336 14 H 3.451167 3.752520 3.049581 4.007524 3.360857 15 H 2.698537 4.427336 4.007524 3.049581 2.545183 16 H 3.374125 4.937930 3.696443 2.432606 3.752520 11 12 13 14 15 11 H 0.000000 12 H 2.964039 0.000000 13 H 4.937930 3.752520 0.000000 14 H 4.427336 2.545183 1.807106 0.000000 15 H 3.752520 3.360857 2.964039 2.194858 0.000000 16 H 4.249508 4.427336 2.514922 2.964039 1.807106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203780 1.054385 0.180183 2 6 0 0.000000 1.381747 -0.418858 3 6 0 -1.203780 1.054385 0.180183 4 6 0 -1.203780 -1.054385 0.180183 5 6 0 0.000000 -1.381747 -0.418858 6 6 0 1.203780 -1.054385 0.180183 7 1 0 2.124754 1.257461 -0.333958 8 1 0 0.000000 1.540032 -1.484240 9 1 0 0.000000 -1.540032 -1.484240 10 1 0 1.272592 -1.097429 1.251552 11 1 0 2.124754 -1.257461 -0.333958 12 1 0 1.272592 1.097429 1.251552 13 1 0 -2.124754 1.257461 -0.333958 14 1 0 -1.272592 1.097429 1.251552 15 1 0 -1.272592 -1.097429 1.251552 16 1 0 -2.124754 -1.257461 -0.333958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426481 3.8239378 2.4125556 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.5890559690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602587416 A.U. after 9 cycles Convg = 0.3774D-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 -0.000554931 0.002746669 -0.000456292 2 6 0.001381729 -0.001251267 -0.000369343 3 6 -0.000899584 0.002515236 -0.000961600 4 6 -0.001558943 -0.001849040 0.001486972 5 6 0.001570421 -0.000002324 -0.001070061 6 6 -0.001214291 -0.001617608 0.001992280 7 1 0.000007686 0.000279380 -0.000040248 8 1 0.000661800 0.000145853 -0.000518190 9 1 0.000540590 -0.000656432 -0.000068069 10 1 0.000096776 0.000153341 -0.000175595 11 1 -0.000060789 -0.000173853 0.000214038 12 1 0.000036579 -0.000245103 0.000047951 13 1 -0.000068014 0.000228547 -0.000151236 14 1 0.000068632 -0.000223579 0.000094946 15 1 0.000128829 0.000174864 -0.000128601 16 1 -0.000136489 -0.000224686 0.000103050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746669 RMS 0.000929754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002426284 RMS 0.000548407 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 10 11 12 13 Eigenvalues --- 0.00587 0.01391 0.01721 0.02006 0.03173 Eigenvalues --- 0.03993 0.04159 0.05303 0.05336 0.06032 Eigenvalues --- 0.06206 0.06449 0.06651 0.06766 0.07229 Eigenvalues --- 0.07880 0.08197 0.08254 0.08268 0.08635 Eigenvalues --- 0.09866 0.09895 0.14780 0.14813 0.15678 Eigenvalues --- 0.16010 0.19235 0.31643 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34463 Eigenvalues --- 0.34534 0.34598 0.38524 0.39748 0.40558 Eigenvalues --- 0.42197 0.528421000.000001000.000001000.00000 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 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 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 0.00000 -0.01101 0.00930 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00483 -0.00483 -0.00900 0.01101 -0.00930 A10 A11 A12 A13 A14 1 -0.01000 0.01345 0.00123 0.00900 -0.01345 A15 A16 A17 A18 A19 1 0.01000 0.00930 -0.01101 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00483 -0.00483 -0.00930 0.01101 0.00123 A25 A26 A27 A28 A29 1 0.00900 0.01000 -0.01345 -0.00900 0.01345 A30 D1 D2 D3 D4 1 -0.01000 -0.08418 -0.08311 -0.09027 -0.08921 D5 D6 D7 D8 D9 1 -0.09768 -0.08418 -0.09027 -0.09661 -0.08311 D10 D11 D12 D13 D14 1 -0.08921 0.20326 0.21058 0.20755 0.20755 D15 D16 D17 D18 D19 1 0.21487 0.21184 0.21058 0.21789 0.21487 D20 D21 D22 D23 D24 1 -0.09768 -0.09661 -0.09027 -0.08921 -0.08418 D25 D26 D27 D28 D29 1 -0.08311 -0.09027 -0.08418 -0.08921 -0.08311 D30 D31 D32 D33 D34 1 -0.09768 -0.09661 0.20326 0.21058 0.20755 D35 D36 D37 D38 D39 1 0.20755 0.21487 0.21184 0.21058 0.21789 D40 D41 D42 1 0.21487 -0.09768 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00307 0.00000 0.00587 2 R2 0.00411 0.00000 0.00000 0.01391 3 R3 0.00302 0.00000 0.00116 0.01721 4 R4 -0.05311 -0.00307 0.00000 0.02006 5 R5 0.00000 0.00000 -0.00036 0.03173 6 R6 0.58274 0.00000 0.00000 0.03993 7 R7 -0.00411 0.00000 0.00000 0.04159 8 R8 -0.00302 0.00000 0.00000 0.05303 9 R9 -0.05311 0.00307 0.00000 0.05336 10 R10 -0.00302 0.00000 0.00019 0.06032 11 R11 -0.00411 0.00000 0.00000 0.06206 12 R12 0.05311 -0.00307 0.00000 0.06449 13 R13 0.00000 0.00000 0.00000 0.06651 14 R14 0.00302 0.00000 0.00000 0.06766 15 R15 0.00411 0.00000 -0.00002 0.07229 16 R16 -0.58274 0.00000 0.00000 0.07880 17 A1 -0.04503 -0.01101 0.00000 0.08197 18 A2 -0.01607 0.00930 0.00044 0.08254 19 A3 -0.02194 -0.00123 0.00000 0.08268 20 A4 0.00000 0.00000 0.00000 0.08635 21 A5 -0.00671 0.00483 0.00000 0.09866 22 A6 0.00671 -0.00483 0.00024 0.09895 23 A7 -0.10973 -0.00900 0.00000 0.14780 24 A8 0.04503 0.01101 0.00000 0.14813 25 A9 0.01607 -0.00930 -0.00070 0.15678 26 A10 -0.04278 -0.01000 0.00000 0.16010 27 A11 -0.00102 0.01345 0.00000 0.19235 28 A12 0.02194 0.00123 0.00148 0.31643 29 A13 -0.10973 0.00900 0.00000 0.34436 30 A14 -0.00102 -0.01345 0.00000 0.34436 31 A15 -0.04278 0.01000 0.00000 0.34436 32 A16 0.01607 0.00930 0.00000 0.34441 33 A17 0.04503 -0.01101 0.00000 0.34441 34 A18 0.02194 -0.00123 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00004 0.34463 36 A20 0.00671 0.00483 0.00009 0.34534 37 A21 -0.00671 -0.00483 0.00000 0.34598 38 A22 -0.01607 -0.00930 0.00000 0.38524 39 A23 -0.04503 0.01101 -0.00127 0.39748 40 A24 -0.02194 0.00123 0.00000 0.40558 41 A25 0.10973 0.00900 0.00000 0.42197 42 A26 0.04278 0.01000 -0.00452 0.52842 43 A27 0.00102 -0.01345 0.000001000.00000 44 A28 0.10973 -0.00900 0.000001000.00000 45 A29 0.00102 0.01345 0.000001000.00000 46 A30 0.04278 -0.01000 0.000001000.00000 47 D1 0.16508 -0.08418 0.000001000.00000 48 D2 0.16360 -0.08311 0.000001000.00000 49 D3 -0.00499 -0.09027 0.000001000.00000 50 D4 -0.00647 -0.08921 0.000001000.00000 51 D5 0.05620 -0.09768 0.000001000.00000 52 D6 0.16508 -0.08418 0.000001000.00000 53 D7 -0.00499 -0.09027 0.000001000.00000 54 D8 0.05472 -0.09661 0.000001000.00000 55 D9 0.16360 -0.08311 0.000001000.00000 56 D10 -0.00647 -0.08921 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 -0.00409 0.21058 0.000001000.00000 59 D13 0.01239 0.20755 0.000001000.00000 60 D14 -0.01239 0.20755 0.000001000.00000 61 D15 -0.01648 0.21487 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00409 0.21058 0.000001000.00000 64 D18 0.00000 0.21789 0.000001000.00000 65 D19 0.01648 0.21487 0.000001000.00000 66 D20 -0.05620 -0.09768 0.000001000.00000 67 D21 -0.05472 -0.09661 0.000001000.00000 68 D22 0.00499 -0.09027 0.000001000.00000 69 D23 0.00647 -0.08921 0.000001000.00000 70 D24 -0.16508 -0.08418 0.000001000.00000 71 D25 -0.16360 -0.08311 0.000001000.00000 72 D26 0.00499 -0.09027 0.000001000.00000 73 D27 -0.16508 -0.08418 0.000001000.00000 74 D28 0.00647 -0.08921 0.000001000.00000 75 D29 -0.16360 -0.08311 0.000001000.00000 76 D30 0.05620 -0.09768 0.000001000.00000 77 D31 0.05472 -0.09661 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 -0.00409 0.21058 0.000001000.00000 80 D34 0.01239 0.20755 0.000001000.00000 81 D35 -0.01239 0.20755 0.000001000.00000 82 D36 -0.01648 0.21487 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 0.00409 0.21058 0.000001000.00000 85 D39 0.00000 0.21789 0.000001000.00000 86 D40 0.01648 0.21487 0.000001000.00000 87 D41 -0.05620 -0.09768 0.000001000.00000 88 D42 -0.05472 -0.09661 0.000001000.00000 RFO step: Lambda0=5.874250185D-03 Lambda=-1.38184106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00877201 RMS(Int)= 0.00005585 Iteration 2 RMS(Cart)= 0.00005220 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 -0.00089 0.00000 -0.00184 -0.00112 2.61402 R2 2.02983 0.00002 0.00000 0.00022 0.00022 2.03005 R3 2.03039 0.00009 0.00000 0.00060 -0.00500 2.02540 R4 2.61514 -0.00089 0.00000 -0.00174 -0.00112 2.61402 R5 2.03538 -0.00064 0.00000 -0.00031 -0.00031 2.03506 R6 3.98500 0.00243 0.00000 0.00808 0.00730 3.99230 R7 2.02983 0.00002 0.00000 0.00022 0.00022 2.03005 R8 2.03039 0.00009 0.00000 0.00060 -0.00500 2.02540 R9 2.61514 -0.00089 0.00000 -0.00184 -0.00112 2.61402 R10 2.03039 0.00009 0.00000 0.00060 -0.00500 2.02540 R11 2.02983 0.00002 0.00000 0.00022 0.00022 2.03005 R12 2.61514 -0.00089 0.00000 -0.00174 -0.00112 2.61402 R13 2.03538 -0.00064 0.00000 -0.00031 -0.00031 2.03506 R14 2.03039 0.00009 0.00000 0.00060 -0.00500 2.02540 R15 2.02983 0.00002 0.00000 0.00022 0.00022 2.03005 R16 3.98500 0.00243 0.00000 0.00808 0.00730 3.99230 A1 2.08737 -0.00017 0.00000 -0.00228 -0.00213 2.08525 A2 2.06902 0.00012 0.00000 0.00266 0.00601 2.07503 A3 1.99852 0.00004 0.00000 -0.00077 -0.00582 1.99270 A4 2.10985 0.00134 0.00000 0.00396 0.00184 2.11169 A5 2.05210 -0.00065 0.00000 0.00020 0.00137 2.05348 A6 2.05210 -0.00065 0.00000 0.00036 0.00137 2.05348 A7 1.80961 -0.00005 0.00000 0.00258 0.00251 1.81212 A8 2.08737 -0.00017 0.00000 -0.00264 -0.00213 2.08525 A9 2.06902 0.00012 0.00000 0.00296 0.00601 2.07503 A10 1.76100 0.00056 0.00000 0.00190 0.00262 1.76362 A11 1.61087 -0.00050 0.00000 -0.00360 -0.00170 1.60917 A12 1.99852 0.00004 0.00000 -0.00081 -0.00582 1.99270 A13 1.80961 -0.00005 0.00000 0.00228 0.00251 1.81212 A14 1.61087 -0.00050 0.00000 -0.00317 -0.00170 1.60917 A15 1.76100 0.00056 0.00000 0.00158 0.00262 1.76362 A16 2.06902 0.00012 0.00000 0.00266 0.00601 2.07503 A17 2.08737 -0.00017 0.00000 -0.00228 -0.00213 2.08525 A18 1.99852 0.00004 0.00000 -0.00077 -0.00582 1.99270 A19 2.10985 0.00134 0.00000 0.00396 0.00184 2.11169 A20 2.05210 -0.00065 0.00000 0.00020 0.00137 2.05348 A21 2.05210 -0.00065 0.00000 0.00036 0.00137 2.05348 A22 2.06902 0.00012 0.00000 0.00296 0.00601 2.07503 A23 2.08737 -0.00017 0.00000 -0.00264 -0.00213 2.08525 A24 1.99852 0.00004 0.00000 -0.00081 -0.00582 1.99270 A25 1.80961 -0.00005 0.00000 0.00228 0.00251 1.81212 A26 1.76100 0.00056 0.00000 0.00158 0.00262 1.76362 A27 1.61087 -0.00050 0.00000 -0.00317 -0.00170 1.60917 A28 1.80961 -0.00005 0.00000 0.00258 0.00251 1.81212 A29 1.61087 -0.00050 0.00000 -0.00360 -0.00170 1.60917 A30 1.76100 0.00056 0.00000 0.00190 0.00262 1.76362 D1 3.06835 -0.00006 0.00000 -0.00315 -0.00222 3.06613 D2 0.32700 -0.00002 0.00000 -0.01567 -0.01543 0.31157 D3 -0.62410 -0.00005 0.00000 -0.00414 -0.00780 -0.63190 D4 2.91774 -0.00001 0.00000 -0.01666 -0.02101 2.89673 D5 -1.12706 0.00063 0.00000 0.00880 0.00622 -1.12083 D6 -3.06835 0.00006 0.00000 0.00589 0.00222 -3.06613 D7 0.62410 0.00005 0.00000 0.00708 0.00780 0.63190 D8 1.61429 0.00060 0.00000 0.02128 0.01943 1.63372 D9 -0.32700 0.00002 0.00000 0.01837 0.01543 -0.31157 D10 -2.91774 0.00001 0.00000 0.01956 0.02101 -2.89673 D11 0.00000 0.00000 0.00000 -0.00330 0.00000 0.00000 D12 2.09669 -0.00004 0.00000 -0.00105 0.00624 2.10293 D13 -2.17068 -0.00003 0.00000 -0.00237 0.00022 -2.17046 D14 2.17068 0.00003 0.00000 -0.00437 -0.00022 2.17046 D15 -2.01582 -0.00001 0.00000 -0.00213 0.00602 -2.00980 D16 0.00000 0.00000 0.00000 -0.00344 0.00000 0.00000 D17 -2.09669 0.00004 0.00000 -0.00578 -0.00624 -2.10293 D18 0.00000 0.00000 0.00000 -0.00354 0.00000 0.00000 D19 2.01582 0.00001 0.00000 -0.00485 -0.00602 2.00980 D20 1.12706 -0.00063 0.00000 -0.00563 -0.00622 1.12083 D21 -1.61429 -0.00060 0.00000 -0.01815 -0.01943 -1.63372 D22 -0.62410 -0.00005 0.00000 -0.00414 -0.00780 -0.63190 D23 2.91774 -0.00001 0.00000 -0.01666 -0.02101 2.89673 D24 3.06835 -0.00006 0.00000 -0.00315 -0.00222 3.06613 D25 0.32700 -0.00002 0.00000 -0.01567 -0.01543 0.31157 D26 0.62410 0.00005 0.00000 0.00708 0.00780 0.63190 D27 -3.06835 0.00006 0.00000 0.00589 0.00222 -3.06613 D28 -2.91774 0.00001 0.00000 0.01956 0.02101 -2.89673 D29 -0.32700 0.00002 0.00000 0.01837 0.01543 -0.31157 D30 1.12706 -0.00063 0.00000 -0.00563 -0.00622 1.12083 D31 -1.61429 -0.00060 0.00000 -0.01815 -0.01943 -1.63372 D32 0.00000 0.00000 0.00000 -0.00330 0.00000 0.00000 D33 -2.09669 0.00004 0.00000 -0.00578 -0.00624 -2.10293 D34 2.17068 0.00003 0.00000 -0.00437 -0.00022 2.17046 D35 -2.17068 -0.00003 0.00000 -0.00237 0.00022 -2.17046 D36 2.01582 0.00001 0.00000 -0.00485 -0.00602 2.00980 D37 0.00000 0.00000 0.00000 -0.00344 0.00000 0.00000 D38 2.09669 -0.00004 0.00000 -0.00105 0.00624 2.10293 D39 0.00000 0.00000 0.00000 -0.00354 0.00000 0.00000 D40 -2.01582 -0.00001 0.00000 -0.00213 0.00602 -2.00980 D41 -1.12706 0.00063 0.00000 0.00880 0.00622 -1.12083 D42 1.61429 0.00060 0.00000 0.02128 0.01943 1.63372 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.045203 0.001800 NO RMS Displacement 0.008739 0.001200 NO Predicted change in Energy=-2.710913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084134 -0.582718 0.228740 2 6 0 0.093298 0.341574 1.242480 3 6 0 1.184797 0.269363 2.089170 4 6 0 0.908821 -1.557311 3.114023 5 6 0 -0.269048 -2.056780 2.588074 6 6 0 -0.360110 -2.409391 1.253593 7 1 0 -0.975248 -0.545964 -0.370085 8 1 0 -0.775434 0.873979 1.591167 9 1 0 -1.184208 -1.831680 3.109174 10 1 0 0.490553 -2.853363 0.776094 11 1 0 -1.305009 -2.728638 0.854501 12 1 0 0.777271 -0.955589 -0.288650 13 1 0 1.262663 0.956783 2.911008 14 1 0 2.128158 -0.048474 1.691941 15 1 0 1.841441 -1.946248 2.756685 16 1 0 0.932903 -1.225890 4.135594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383282 0.000000 3 C 2.407785 1.383282 0.000000 4 C 3.203225 2.788102 2.112634 0.000000 5 C 2.788102 2.773810 2.788102 1.383282 0.000000 6 C 2.112634 2.788102 3.203225 2.407785 1.383282 7 H 1.074256 2.128352 3.373201 4.087976 3.395878 8 H 2.110941 1.076909 2.110941 3.326706 3.136814 9 H 3.326706 3.136814 3.326706 2.110941 1.076909 10 H 2.405346 3.253145 3.457970 2.705663 2.120097 11 H 2.546976 3.395878 4.087976 3.373201 2.128352 12 H 1.071794 2.120097 2.705663 3.457970 3.253145 13 H 3.373201 2.128352 1.074256 2.546976 3.395878 14 H 2.705663 2.120097 1.071794 2.405346 3.253145 15 H 3.457970 3.253145 2.405346 1.071794 2.120097 16 H 4.087976 3.395878 2.546976 1.074256 2.128352 6 7 8 9 10 6 C 0.000000 7 H 2.546976 0.000000 8 H 3.326706 2.429542 0.000000 9 H 2.110941 3.715101 3.129222 0.000000 10 H 1.071794 2.964184 4.019968 3.048266 0.000000 11 H 1.074256 2.524365 3.715101 2.429542 1.801596 12 H 2.405346 1.801596 3.048266 4.019968 2.194865 13 H 4.087976 4.246418 2.429542 3.715101 4.435225 14 H 3.457970 3.759066 3.048266 4.019968 3.374600 15 H 2.705663 4.435225 4.019968 3.048266 2.563297 16 H 3.373201 4.940089 3.715101 2.429542 3.759066 11 12 13 14 15 11 H 0.000000 12 H 2.964184 0.000000 13 H 4.940089 3.759066 0.000000 14 H 4.435225 2.563297 1.801596 0.000000 15 H 3.759066 3.374600 2.964184 2.194865 0.000000 16 H 4.246418 4.435225 2.524365 2.964184 1.801596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203892 1.056317 0.179476 2 6 0 0.000000 1.386905 -0.416194 3 6 0 -1.203892 1.056317 0.179476 4 6 0 -1.203892 -1.056317 0.179476 5 6 0 0.000000 -1.386905 -0.416194 6 6 0 1.203892 -1.056317 0.179476 7 1 0 2.123209 1.262182 -0.336763 8 1 0 0.000000 1.564611 -1.478339 9 1 0 0.000000 -1.564611 -1.478339 10 1 0 1.281648 -1.097433 1.247655 11 1 0 2.123209 -1.262182 -0.336763 12 1 0 1.281648 1.097433 1.247655 13 1 0 -2.123209 1.262182 -0.336763 14 1 0 -1.281648 1.097433 1.247655 15 1 0 -1.281648 -1.097433 1.247655 16 1 0 -2.123209 -1.262182 -0.336763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447925 3.8064271 2.4031480 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.4247917063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602615741 A.U. after 9 cycles Convg = 0.4467D-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 -0.002733294 0.002821310 -0.000692269 2 6 0.001535727 -0.001114807 -0.000536879 3 6 -0.001703562 0.003512770 0.000817462 4 6 -0.002335346 -0.000668981 0.003163628 5 6 0.001667104 -0.000245232 -0.001024753 6 6 -0.003365077 -0.001360440 0.001653898 7 1 -0.000218886 0.000287696 0.000118627 8 1 0.000386179 -0.000572830 -0.000001041 9 1 0.000502268 0.000195562 -0.000432147 10 1 0.002195193 -0.000059183 -0.000660302 11 1 -0.000261371 0.000006490 0.000276397 12 1 0.002049956 -0.001020502 -0.000120955 13 1 -0.000301222 0.000232408 -0.000002089 14 1 0.001390401 -0.001463391 -0.001087956 15 1 0.001535638 -0.000502072 -0.001627303 16 1 -0.000343707 -0.000048798 0.000155681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512770 RMS 0.001399298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002060973 RMS 0.000636938 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 11 12 13 14 Eigenvalues --- 0.00586 0.01385 0.01538 0.01994 0.03044 Eigenvalues --- 0.03989 0.04150 0.05297 0.05316 0.06105 Eigenvalues --- 0.06200 0.06442 0.06658 0.06764 0.07227 Eigenvalues --- 0.07864 0.08051 0.08209 0.08283 0.08652 Eigenvalues --- 0.09893 0.09900 0.14852 0.14881 0.15543 Eigenvalues --- 0.16041 0.19252 0.31077 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34454 Eigenvalues --- 0.34598 0.34625 0.38539 0.39374 0.40570 Eigenvalues --- 0.42189 0.501091000.000001000.000001000.00000 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 0.00304 0.00000 0.00000 -0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00921 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00467 -0.00467 -0.00884 0.01087 -0.00921 A10 A11 A12 A13 A14 1 -0.00999 0.01346 0.00120 0.00884 -0.01346 A15 A16 A17 A18 A19 1 0.00999 0.00921 -0.01087 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00467 -0.00467 -0.00921 0.01087 0.00120 A25 A26 A27 A28 A29 1 0.00884 0.00999 -0.01346 -0.00884 0.01346 A30 D1 D2 D3 D4 1 -0.00999 -0.08410 -0.08310 -0.09001 -0.08902 D5 D6 D7 D8 D9 1 -0.09750 -0.08410 -0.09001 -0.09651 -0.08310 D10 D11 D12 D13 D14 1 -0.08902 0.20355 0.21072 0.20768 0.20768 D15 D16 D17 D18 D19 1 0.21485 0.21181 0.21072 0.21788 0.21485 D20 D21 D22 D23 D24 1 -0.09750 -0.09651 -0.09001 -0.08902 -0.08410 D25 D26 D27 D28 D29 1 -0.08310 -0.09001 -0.08410 -0.08902 -0.08310 D30 D31 D32 D33 D34 1 -0.09750 -0.09651 0.20355 0.21072 0.20768 D35 D36 D37 D38 D39 1 0.20768 0.21485 0.21181 0.21072 0.21788 D40 D41 D42 1 0.21485 -0.09750 -0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.00304 0.00000 0.00586 2 R2 0.00411 0.00000 0.00000 0.01385 3 R3 0.00302 0.00000 0.00031 0.01538 4 R4 -0.05308 -0.00304 0.00000 0.01994 5 R5 0.00000 0.00000 0.00046 0.03044 6 R6 0.58289 0.00000 0.00000 0.03989 7 R7 -0.00411 0.00000 0.00000 0.04150 8 R8 -0.00302 0.00000 0.00000 0.05297 9 R9 -0.05308 0.00304 0.00000 0.05316 10 R10 -0.00302 0.00000 -0.00036 0.06105 11 R11 -0.00411 0.00000 0.00000 0.06200 12 R12 0.05308 -0.00304 0.00000 0.06442 13 R13 0.00000 0.00000 0.00000 0.06658 14 R14 0.00302 0.00000 0.00000 0.06764 15 R15 0.00411 0.00000 0.00117 0.07227 16 R16 -0.58289 0.00000 0.00000 0.07864 17 A1 -0.04541 -0.01087 -0.00001 0.08051 18 A2 -0.01625 0.00921 0.00000 0.08209 19 A3 -0.02191 -0.00120 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00667 0.00467 0.00000 0.09893 22 A6 0.00667 -0.00467 0.00020 0.09900 23 A7 -0.10982 -0.00884 0.00000 0.14852 24 A8 0.04541 0.01087 0.00000 0.14881 25 A9 0.01625 -0.00921 0.00022 0.15543 26 A10 -0.04301 -0.00999 0.00000 0.16041 27 A11 -0.00034 0.01346 0.00000 0.19252 28 A12 0.02191 0.00120 0.00138 0.31077 29 A13 -0.10982 0.00884 0.00000 0.34436 30 A14 -0.00034 -0.01346 0.00000 0.34436 31 A15 -0.04301 0.00999 0.00000 0.34436 32 A16 0.01625 0.00921 0.00000 0.34441 33 A17 0.04541 -0.01087 0.00000 0.34441 34 A18 0.02191 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00153 0.34454 36 A20 0.00667 0.00467 0.00000 0.34598 37 A21 -0.00667 -0.00467 0.00361 0.34625 38 A22 -0.01625 -0.00921 0.00000 0.38539 39 A23 -0.04541 0.01087 -0.00230 0.39374 40 A24 -0.02191 0.00120 0.00000 0.40570 41 A25 0.10982 0.00884 0.00000 0.42189 42 A26 0.04301 0.00999 -0.00335 0.50109 43 A27 0.00034 -0.01346 0.000001000.00000 44 A28 0.10982 -0.00884 0.000001000.00000 45 A29 0.00034 0.01346 0.000001000.00000 46 A30 0.04301 -0.00999 0.000001000.00000 47 D1 0.16484 -0.08410 0.000001000.00000 48 D2 0.16342 -0.08310 0.000001000.00000 49 D3 -0.00532 -0.09001 0.000001000.00000 50 D4 -0.00674 -0.08902 0.000001000.00000 51 D5 0.05596 -0.09750 0.000001000.00000 52 D6 0.16484 -0.08410 0.000001000.00000 53 D7 -0.00532 -0.09001 0.000001000.00000 54 D8 0.05454 -0.09651 0.000001000.00000 55 D9 0.16342 -0.08310 0.000001000.00000 56 D10 -0.00674 -0.08902 0.000001000.00000 57 D11 0.00000 0.20355 0.000001000.00000 58 D12 -0.00389 0.21072 0.000001000.00000 59 D13 0.01277 0.20768 0.000001000.00000 60 D14 -0.01277 0.20768 0.000001000.00000 61 D15 -0.01667 0.21485 0.000001000.00000 62 D16 0.00000 0.21181 0.000001000.00000 63 D17 0.00389 0.21072 0.000001000.00000 64 D18 0.00000 0.21788 0.000001000.00000 65 D19 0.01667 0.21485 0.000001000.00000 66 D20 -0.05596 -0.09750 0.000001000.00000 67 D21 -0.05454 -0.09651 0.000001000.00000 68 D22 0.00532 -0.09001 0.000001000.00000 69 D23 0.00674 -0.08902 0.000001000.00000 70 D24 -0.16484 -0.08410 0.000001000.00000 71 D25 -0.16342 -0.08310 0.000001000.00000 72 D26 0.00532 -0.09001 0.000001000.00000 73 D27 -0.16484 -0.08410 0.000001000.00000 74 D28 0.00674 -0.08902 0.000001000.00000 75 D29 -0.16342 -0.08310 0.000001000.00000 76 D30 0.05596 -0.09750 0.000001000.00000 77 D31 0.05454 -0.09651 0.000001000.00000 78 D32 0.00000 0.20355 0.000001000.00000 79 D33 -0.00389 0.21072 0.000001000.00000 80 D34 0.01277 0.20768 0.000001000.00000 81 D35 -0.01277 0.20768 0.000001000.00000 82 D36 -0.01667 0.21485 0.000001000.00000 83 D37 0.00000 0.21181 0.000001000.00000 84 D38 0.00389 0.21072 0.000001000.00000 85 D39 0.00000 0.21788 0.000001000.00000 86 D40 0.01667 0.21485 0.000001000.00000 87 D41 -0.05596 -0.09750 0.000001000.00000 88 D42 -0.05454 -0.09651 0.000001000.00000 RFO step: Lambda0=5.857388519D-03 Lambda=-1.21187582D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316035 RMS(Int)= 0.00001147 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 -0.00040 0.00000 -0.00048 0.00017 2.61420 R2 2.03005 0.00013 0.00000 0.00035 0.00035 2.03040 R3 2.02540 0.00206 0.00000 0.00585 0.00072 2.02612 R4 2.61402 -0.00040 0.00000 -0.00039 0.00017 2.61420 R5 2.03506 -0.00060 0.00000 -0.00055 -0.00055 2.03452 R6 3.99230 0.00155 0.00000 0.00452 0.00383 3.99613 R7 2.03005 0.00013 0.00000 0.00035 0.00035 2.03040 R8 2.02540 0.00206 0.00000 0.00585 0.00072 2.02612 R9 2.61402 -0.00040 0.00000 -0.00048 0.00017 2.61420 R10 2.02540 0.00206 0.00000 0.00585 0.00072 2.02612 R11 2.03005 0.00013 0.00000 0.00035 0.00035 2.03040 R12 2.61402 -0.00040 0.00000 -0.00039 0.00017 2.61420 R13 2.03506 -0.00060 0.00000 -0.00055 -0.00055 2.03452 R14 2.02540 0.00206 0.00000 0.00585 0.00072 2.02612 R15 2.03005 0.00013 0.00000 0.00035 0.00035 2.03040 R16 3.99230 0.00155 0.00000 0.00452 0.00383 3.99613 A1 2.08525 0.00000 0.00000 0.00094 0.00108 2.08633 A2 2.07503 -0.00022 0.00000 -0.00202 0.00105 2.07608 A3 1.99270 0.00037 0.00000 0.00448 -0.00014 1.99256 A4 2.11169 0.00153 0.00000 0.00478 0.00286 2.11455 A5 2.05348 -0.00075 0.00000 -0.00113 -0.00005 2.05343 A6 2.05348 -0.00075 0.00000 -0.00099 -0.00005 2.05343 A7 1.81212 -0.00023 0.00000 -0.00155 -0.00160 1.81052 A8 2.08525 0.00000 0.00000 0.00062 0.00108 2.08633 A9 2.07503 -0.00022 0.00000 -0.00174 0.00105 2.07608 A10 1.76362 0.00038 0.00000 -0.00058 0.00007 1.76369 A11 1.60917 -0.00042 0.00000 -0.00401 -0.00230 1.60687 A12 1.99270 0.00037 0.00000 0.00444 -0.00014 1.99256 A13 1.81212 -0.00023 0.00000 -0.00181 -0.00160 1.81052 A14 1.60917 -0.00042 0.00000 -0.00361 -0.00230 1.60687 A15 1.76362 0.00038 0.00000 -0.00088 0.00007 1.76369 A16 2.07503 -0.00022 0.00000 -0.00202 0.00105 2.07608 A17 2.08525 0.00000 0.00000 0.00094 0.00108 2.08633 A18 1.99270 0.00037 0.00000 0.00448 -0.00014 1.99256 A19 2.11169 0.00153 0.00000 0.00478 0.00286 2.11455 A20 2.05348 -0.00075 0.00000 -0.00113 -0.00005 2.05343 A21 2.05348 -0.00075 0.00000 -0.00099 -0.00005 2.05343 A22 2.07503 -0.00022 0.00000 -0.00174 0.00105 2.07608 A23 2.08525 0.00000 0.00000 0.00062 0.00108 2.08633 A24 1.99270 0.00037 0.00000 0.00444 -0.00014 1.99256 A25 1.81212 -0.00023 0.00000 -0.00181 -0.00160 1.81052 A26 1.76362 0.00038 0.00000 -0.00088 0.00007 1.76369 A27 1.60917 -0.00042 0.00000 -0.00361 -0.00230 1.60687 A28 1.81212 -0.00023 0.00000 -0.00155 -0.00160 1.81052 A29 1.60917 -0.00042 0.00000 -0.00401 -0.00230 1.60687 A30 1.76362 0.00038 0.00000 -0.00058 0.00007 1.76369 D1 3.06613 -0.00008 0.00000 0.00034 0.00120 3.06733 D2 0.31157 0.00003 0.00000 -0.00704 -0.00681 0.30476 D3 -0.63190 0.00033 0.00000 0.00837 0.00506 -0.62684 D4 2.89673 0.00044 0.00000 0.00100 -0.00295 2.89378 D5 -1.12083 0.00039 0.00000 0.00064 -0.00172 -1.12255 D6 -3.06613 0.00008 0.00000 0.00216 -0.00120 -3.06733 D7 0.63190 -0.00033 0.00000 -0.00570 -0.00506 0.62684 D8 1.63372 0.00028 0.00000 0.00799 0.00630 1.64002 D9 -0.31157 -0.00003 0.00000 0.00950 0.00681 -0.30476 D10 -2.89673 -0.00044 0.00000 0.00164 0.00295 -2.89378 D11 0.00000 0.00000 0.00000 -0.00302 0.00000 0.00000 D12 2.10293 -0.00040 0.00000 -0.00659 0.00009 2.10302 D13 -2.17046 -0.00007 0.00000 -0.00295 -0.00058 -2.17104 D14 2.17046 0.00007 0.00000 -0.00321 0.00058 2.17104 D15 -2.00980 -0.00034 0.00000 -0.00678 0.00067 -2.00912 D16 0.00000 0.00000 0.00000 -0.00314 0.00000 0.00000 D17 -2.10293 0.00040 0.00000 0.00034 -0.00009 -2.10302 D18 0.00000 0.00000 0.00000 -0.00323 0.00000 0.00000 D19 2.00980 0.00034 0.00000 0.00040 -0.00067 2.00912 D20 1.12083 -0.00039 0.00000 0.00225 0.00172 1.12255 D21 -1.63372 -0.00028 0.00000 -0.00512 -0.00630 -1.64002 D22 -0.63190 0.00033 0.00000 0.00837 0.00506 -0.62684 D23 2.89673 0.00044 0.00000 0.00100 -0.00295 2.89378 D24 3.06613 -0.00008 0.00000 0.00034 0.00120 3.06733 D25 0.31157 0.00003 0.00000 -0.00704 -0.00681 0.30476 D26 0.63190 -0.00033 0.00000 -0.00570 -0.00506 0.62684 D27 -3.06613 0.00008 0.00000 0.00216 -0.00120 -3.06733 D28 -2.89673 -0.00044 0.00000 0.00164 0.00295 -2.89378 D29 -0.31157 -0.00003 0.00000 0.00950 0.00681 -0.30476 D30 1.12083 -0.00039 0.00000 0.00225 0.00172 1.12255 D31 -1.63372 -0.00028 0.00000 -0.00512 -0.00630 -1.64002 D32 0.00000 0.00000 0.00000 -0.00302 0.00000 0.00000 D33 -2.10293 0.00040 0.00000 0.00034 -0.00009 -2.10302 D34 2.17046 0.00007 0.00000 -0.00321 0.00058 2.17104 D35 -2.17046 -0.00007 0.00000 -0.00295 -0.00058 -2.17104 D36 2.00980 0.00034 0.00000 0.00040 -0.00067 2.00912 D37 0.00000 0.00000 0.00000 -0.00314 0.00000 0.00000 D38 2.10293 -0.00040 0.00000 -0.00659 0.00009 2.10302 D39 0.00000 0.00000 0.00000 -0.00323 0.00000 0.00000 D40 -2.00980 -0.00034 0.00000 -0.00678 0.00067 -2.00912 D41 -1.12083 0.00039 0.00000 0.00064 -0.00172 -1.12255 D42 1.63372 0.00028 0.00000 0.00799 0.00630 1.64002 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.007911 0.001800 NO RMS Displacement 0.001939 0.001200 NO Predicted change in Energy=-2.443134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084233 -0.582352 0.227277 2 6 0 0.094099 0.340213 1.242557 3 6 0 1.185807 0.270474 2.089335 4 6 0 0.909567 -1.557951 3.115170 5 6 0 -0.267957 -2.056223 2.587074 6 6 0 -0.360474 -2.410777 1.253113 7 1 0 -0.975611 -0.545395 -0.371474 8 1 0 -0.773016 0.876545 1.588343 9 1 0 -1.182810 -1.835866 3.110138 10 1 0 0.490298 -2.853141 0.773463 11 1 0 -1.305664 -2.730002 0.854198 12 1 0 0.776641 -0.957848 -0.289889 13 1 0 1.263421 0.958104 2.911262 14 1 0 2.129730 -0.049255 1.693930 15 1 0 1.843387 -1.944548 2.757282 16 1 0 0.933368 -1.226503 4.136933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383373 0.000000 3 C 2.409891 1.383373 0.000000 4 C 3.206144 2.788313 2.114659 0.000000 5 C 2.788313 2.771591 2.788313 1.383373 0.000000 6 C 2.114659 2.788313 3.206144 2.409891 1.383373 7 H 1.074441 2.129243 3.375345 4.090948 3.396525 8 H 2.110758 1.076619 2.110758 3.330023 3.139056 9 H 3.330023 3.139056 3.330023 2.110758 1.076619 10 H 2.405179 3.251850 3.460089 2.708670 2.121135 11 H 2.548985 3.396525 4.090948 3.375345 2.129243 12 H 1.072176 2.121135 2.708670 3.460089 3.251850 13 H 3.375345 2.129243 1.074441 2.548985 3.396525 14 H 2.708670 2.121135 1.072176 2.405179 3.251850 15 H 3.460089 3.251850 2.405179 1.072176 2.121135 16 H 4.090948 3.396525 2.548985 1.074441 2.129243 6 7 8 9 10 6 C 0.000000 7 H 2.548985 0.000000 8 H 3.330023 2.429782 0.000000 9 H 2.110758 3.718853 3.137031 0.000000 10 H 1.072176 2.964028 4.021261 3.048637 0.000000 11 H 1.074441 2.526601 3.718853 2.429782 1.801988 12 H 2.405179 1.801988 3.048637 4.021261 2.191995 13 H 4.090948 4.248544 2.429782 3.718853 4.437735 14 H 3.460089 3.762338 3.048637 4.021261 3.375910 15 H 2.708670 4.437735 4.021261 3.048637 2.567475 16 H 3.375345 4.943060 3.718853 2.429782 3.762338 11 12 13 14 15 11 H 0.000000 12 H 2.964028 0.000000 13 H 4.943060 3.762338 0.000000 14 H 4.437735 2.567475 1.801988 0.000000 15 H 3.762338 3.375910 2.964028 2.191995 0.000000 16 H 4.248544 4.437735 2.526601 2.964028 1.801988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204945 1.057330 0.179194 2 6 0 0.000000 1.385795 -0.415733 3 6 0 -1.204945 1.057330 0.179194 4 6 0 -1.204945 -1.057330 0.179194 5 6 0 0.000000 -1.385795 -0.415733 6 6 0 1.204945 -1.057330 0.179194 7 1 0 2.124272 1.263301 -0.337369 8 1 0 0.000000 1.568515 -1.476734 9 1 0 0.000000 -1.568515 -1.476734 10 1 0 1.283737 -1.095998 1.247772 11 1 0 2.124272 -1.263301 -0.337369 12 1 0 1.283737 1.095998 1.247772 13 1 0 -2.124272 1.263301 -0.337369 14 1 0 -1.283737 1.095998 1.247772 15 1 0 -1.283737 -1.095998 1.247772 16 1 0 -2.124272 -1.263301 -0.337369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390472 3.8055259 2.4007072 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.3498791970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602641298 A.U. after 8 cycles Convg = 0.5611D-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 -0.002341949 0.002576029 -0.000392559 2 6 0.001951510 -0.000376830 -0.001158464 3 6 -0.001682200 0.003019048 0.000574725 4 6 -0.002233946 -0.000632937 0.002623668 5 6 0.001823208 -0.001226053 -0.000682008 6 6 -0.002893695 -0.001075956 0.001656383 7 1 -0.000098895 0.000401915 0.000274477 8 1 0.000133535 -0.000708225 0.000233289 9 1 0.000318532 0.000516260 -0.000453707 10 1 0.001951589 -0.000001488 -0.000404336 11 1 -0.000151524 0.000053562 0.000469920 12 1 0.001834074 -0.000779317 0.000032064 13 1 -0.000417415 0.000188030 -0.000192518 14 1 0.001079853 -0.001285773 -0.001073730 15 1 0.001197368 -0.000507944 -0.001510130 16 1 -0.000470044 -0.000160322 0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019048 RMS 0.001272358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001754989 RMS 0.000583483 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 11 12 13 14 15 Eigenvalues --- 0.00586 0.01022 0.01388 0.01988 0.02580 Eigenvalues --- 0.03992 0.04133 0.05289 0.05319 0.06164 Eigenvalues --- 0.06211 0.06435 0.06645 0.06759 0.07215 Eigenvalues --- 0.07857 0.07860 0.08204 0.08283 0.08657 Eigenvalues --- 0.09881 0.10066 0.14899 0.14926 0.16015 Eigenvalues --- 0.16295 0.19253 0.30359 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34454 Eigenvalues --- 0.34598 0.34726 0.38534 0.38884 0.40574 Eigenvalues --- 0.42196 0.487341000.000001000.000001000.00000 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 0.00304 0.00000 0.00000 -0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01089 0.00927 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00456 -0.00456 -0.00882 0.01089 -0.00927 A10 A11 A12 A13 A14 1 -0.01002 0.01349 0.00119 0.00882 -0.01349 A15 A16 A17 A18 A19 1 0.01002 0.00927 -0.01089 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00456 -0.00456 -0.00927 0.01089 0.00119 A25 A26 A27 A28 A29 1 0.00882 0.01002 -0.01349 -0.00882 0.01349 A30 D1 D2 D3 D4 1 -0.01002 -0.08412 -0.08317 -0.09001 -0.08906 D5 D6 D7 D8 D9 1 -0.09756 -0.08412 -0.09001 -0.09661 -0.08317 D10 D11 D12 D13 D14 1 -0.08906 0.20346 0.21068 0.20763 0.20763 D15 D16 D17 D18 D19 1 0.21485 0.21180 0.21068 0.21790 0.21485 D20 D21 D22 D23 D24 1 -0.09756 -0.09661 -0.09001 -0.08906 -0.08412 D25 D26 D27 D28 D29 1 -0.08317 -0.09001 -0.08412 -0.08906 -0.08317 D30 D31 D32 D33 D34 1 -0.09756 -0.09661 0.20346 0.21068 0.20763 D35 D36 D37 D38 D39 1 0.20763 0.21485 0.21180 0.21068 0.21790 D40 D41 D42 1 0.21485 -0.09756 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.00304 0.00000 0.00586 2 R2 0.00411 0.00000 -0.00058 0.01022 3 R3 0.00302 0.00000 0.00000 0.01388 4 R4 -0.05308 -0.00304 0.00000 0.01988 5 R5 0.00000 0.00000 0.00047 0.02580 6 R6 0.58293 0.00000 0.00000 0.03992 7 R7 -0.00411 0.00000 0.00000 0.04133 8 R8 -0.00302 0.00000 0.00000 0.05289 9 R9 -0.05308 0.00304 0.00000 0.05319 10 R10 -0.00302 0.00000 -0.00006 0.06164 11 R11 -0.00411 0.00000 0.00000 0.06211 12 R12 0.05308 -0.00304 0.00000 0.06435 13 R13 0.00000 0.00000 0.00000 0.06645 14 R14 0.00302 0.00000 0.00000 0.06759 15 R15 0.00411 0.00000 0.00109 0.07215 16 R16 -0.58293 0.00000 -0.00008 0.07857 17 A1 -0.04524 -0.01089 0.00000 0.07860 18 A2 -0.01594 0.00927 0.00000 0.08204 19 A3 -0.02171 -0.00119 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08657 21 A5 -0.00670 0.00456 0.00000 0.09881 22 A6 0.00670 -0.00456 0.00047 0.10066 23 A7 -0.10981 -0.00882 0.00000 0.14899 24 A8 0.04524 0.01089 0.00000 0.14926 25 A9 0.01594 -0.00927 0.00000 0.16015 26 A10 -0.04300 -0.01002 -0.00070 0.16295 27 A11 -0.00020 0.01349 0.00000 0.19253 28 A12 0.02171 0.00119 0.00130 0.30359 29 A13 -0.10981 0.00882 0.00000 0.34436 30 A14 -0.00020 -0.01349 0.00000 0.34436 31 A15 -0.04300 0.01002 0.00000 0.34436 32 A16 0.01594 0.00927 0.00000 0.34441 33 A17 0.04524 -0.01089 0.00000 0.34441 34 A18 0.02171 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00164 0.34454 36 A20 0.00670 0.00456 0.00000 0.34598 37 A21 -0.00670 -0.00456 0.00286 0.34726 38 A22 -0.01594 -0.00927 0.00000 0.38534 39 A23 -0.04524 0.01089 -0.00163 0.38884 40 A24 -0.02171 0.00119 0.00000 0.40574 41 A25 0.10981 0.00882 0.00000 0.42196 42 A26 0.04300 0.01002 -0.00350 0.48734 43 A27 0.00020 -0.01349 0.000001000.00000 44 A28 0.10981 -0.00882 0.000001000.00000 45 A29 0.00020 0.01349 0.000001000.00000 46 A30 0.04300 -0.01002 0.000001000.00000 47 D1 0.16489 -0.08412 0.000001000.00000 48 D2 0.16349 -0.08317 0.000001000.00000 49 D3 -0.00544 -0.09001 0.000001000.00000 50 D4 -0.00684 -0.08906 0.000001000.00000 51 D5 0.05581 -0.09756 0.000001000.00000 52 D6 0.16489 -0.08412 0.000001000.00000 53 D7 -0.00544 -0.09001 0.000001000.00000 54 D8 0.05442 -0.09661 0.000001000.00000 55 D9 0.16349 -0.08317 0.000001000.00000 56 D10 -0.00684 -0.08906 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 -0.00379 0.21068 0.000001000.00000 59 D13 0.01282 0.20763 0.000001000.00000 60 D14 -0.01282 0.20763 0.000001000.00000 61 D15 -0.01661 0.21485 0.000001000.00000 62 D16 0.00000 0.21180 0.000001000.00000 63 D17 0.00379 0.21068 0.000001000.00000 64 D18 0.00000 0.21790 0.000001000.00000 65 D19 0.01661 0.21485 0.000001000.00000 66 D20 -0.05581 -0.09756 0.000001000.00000 67 D21 -0.05442 -0.09661 0.000001000.00000 68 D22 0.00544 -0.09001 0.000001000.00000 69 D23 0.00684 -0.08906 0.000001000.00000 70 D24 -0.16489 -0.08412 0.000001000.00000 71 D25 -0.16349 -0.08317 0.000001000.00000 72 D26 0.00544 -0.09001 0.000001000.00000 73 D27 -0.16489 -0.08412 0.000001000.00000 74 D28 0.00684 -0.08906 0.000001000.00000 75 D29 -0.16349 -0.08317 0.000001000.00000 76 D30 0.05581 -0.09756 0.000001000.00000 77 D31 0.05442 -0.09661 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 -0.00379 0.21068 0.000001000.00000 80 D34 0.01282 0.20763 0.000001000.00000 81 D35 -0.01282 0.20763 0.000001000.00000 82 D36 -0.01661 0.21485 0.000001000.00000 83 D37 0.00000 0.21180 0.000001000.00000 84 D38 0.00379 0.21068 0.000001000.00000 85 D39 0.00000 0.21790 0.000001000.00000 86 D40 0.01661 0.21485 0.000001000.00000 87 D41 -0.05581 -0.09756 0.000001000.00000 88 D42 -0.05442 -0.09661 0.000001000.00000 RFO step: Lambda0=5.861663683D-03 Lambda=-1.31913929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00766608 RMS(Int)= 0.00003731 Iteration 2 RMS(Cart)= 0.00003926 RMS(Int)= 0.00001310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 -0.00091 0.00000 -0.00327 -0.00140 2.61280 R2 2.03040 -0.00006 0.00000 -0.00055 -0.00055 2.02985 R3 2.02612 0.00173 0.00000 0.00435 -0.01031 2.01581 R4 2.61420 -0.00091 0.00000 -0.00301 -0.00140 2.61280 R5 2.03452 -0.00039 0.00000 0.00049 0.00048 2.03499 R6 3.99613 0.00175 0.00000 0.02237 0.02034 4.01647 R7 2.03040 -0.00006 0.00000 -0.00055 -0.00055 2.02985 R8 2.02612 0.00173 0.00000 0.00435 -0.01031 2.01581 R9 2.61420 -0.00091 0.00000 -0.00327 -0.00140 2.61280 R10 2.02612 0.00173 0.00000 0.00435 -0.01031 2.01581 R11 2.03040 -0.00006 0.00000 -0.00055 -0.00055 2.02985 R12 2.61420 -0.00091 0.00000 -0.00301 -0.00140 2.61280 R13 2.03452 -0.00039 0.00000 0.00049 0.00048 2.03499 R14 2.02612 0.00173 0.00000 0.00435 -0.01031 2.01581 R15 2.03040 -0.00006 0.00000 -0.00055 -0.00055 2.02985 R16 3.99613 0.00175 0.00000 0.02237 0.02034 4.01647 A1 2.08633 -0.00011 0.00000 0.00078 0.00116 2.08749 A2 2.07608 -0.00028 0.00000 -0.00109 0.00775 2.08384 A3 1.99256 0.00044 0.00000 0.00581 -0.00741 1.98515 A4 2.11455 0.00093 0.00000 0.00050 -0.00503 2.10952 A5 2.05343 -0.00050 0.00000 0.00223 0.00532 2.05875 A6 2.05343 -0.00050 0.00000 0.00261 0.00532 2.05875 A7 1.81052 -0.00004 0.00000 -0.00177 -0.00191 1.80862 A8 2.08633 -0.00011 0.00000 -0.00014 0.00116 2.08749 A9 2.07608 -0.00028 0.00000 -0.00030 0.00775 2.08384 A10 1.76369 0.00034 0.00000 -0.00151 0.00034 1.76403 A11 1.60687 -0.00039 0.00000 -0.00650 -0.00160 1.60527 A12 1.99256 0.00044 0.00000 0.00571 -0.00741 1.98515 A13 1.81052 -0.00004 0.00000 -0.00252 -0.00191 1.80862 A14 1.60687 -0.00039 0.00000 -0.00536 -0.00160 1.60527 A15 1.76369 0.00034 0.00000 -0.00236 0.00034 1.76403 A16 2.07608 -0.00028 0.00000 -0.00109 0.00775 2.08384 A17 2.08633 -0.00011 0.00000 0.00078 0.00116 2.08749 A18 1.99256 0.00044 0.00000 0.00581 -0.00741 1.98515 A19 2.11455 0.00093 0.00000 0.00050 -0.00503 2.10952 A20 2.05343 -0.00050 0.00000 0.00223 0.00532 2.05875 A21 2.05343 -0.00050 0.00000 0.00261 0.00532 2.05875 A22 2.07608 -0.00028 0.00000 -0.00030 0.00775 2.08384 A23 2.08633 -0.00011 0.00000 -0.00014 0.00116 2.08749 A24 1.99256 0.00044 0.00000 0.00571 -0.00741 1.98515 A25 1.81052 -0.00004 0.00000 -0.00252 -0.00191 1.80862 A26 1.76369 0.00034 0.00000 -0.00236 0.00034 1.76403 A27 1.60687 -0.00039 0.00000 -0.00536 -0.00160 1.60527 A28 1.81052 -0.00004 0.00000 -0.00177 -0.00191 1.80862 A29 1.60687 -0.00039 0.00000 -0.00650 -0.00160 1.60527 A30 1.76369 0.00034 0.00000 -0.00151 0.00034 1.76403 D1 3.06733 -0.00010 0.00000 0.00398 0.00640 3.07372 D2 0.30476 0.00021 0.00000 -0.01231 -0.01171 0.29305 D3 -0.62684 0.00013 0.00000 0.01664 0.00713 -0.61971 D4 2.89378 0.00044 0.00000 0.00034 -0.01098 2.88280 D5 -1.12255 0.00045 0.00000 -0.00007 -0.00675 -1.12930 D6 -3.06733 0.00010 0.00000 0.00314 -0.00640 -3.07372 D7 0.62684 -0.00013 0.00000 -0.00902 -0.00713 0.61971 D8 1.64002 0.00014 0.00000 0.01615 0.01136 1.65138 D9 -0.30476 -0.00021 0.00000 0.01935 0.01171 -0.29305 D10 -2.89378 -0.00044 0.00000 0.00720 0.01098 -2.88280 D11 0.00000 0.00000 0.00000 -0.00861 0.00000 0.00000 D12 2.10302 -0.00042 0.00000 -0.01185 0.00727 2.11029 D13 -2.17104 -0.00001 0.00000 -0.00744 -0.00066 -2.17170 D14 2.17104 0.00001 0.00000 -0.01014 0.00066 2.17170 D15 -2.00912 -0.00041 0.00000 -0.01338 0.00793 -2.00119 D16 0.00000 0.00000 0.00000 -0.00896 0.00000 0.00000 D17 -2.10302 0.00042 0.00000 -0.00598 -0.00727 -2.11029 D18 0.00000 0.00000 0.00000 -0.00922 0.00000 0.00000 D19 2.00912 0.00041 0.00000 -0.00481 -0.00793 2.00119 D20 1.12255 -0.00045 0.00000 0.00832 0.00675 1.12930 D21 -1.64002 -0.00014 0.00000 -0.00797 -0.01136 -1.65138 D22 -0.62684 0.00013 0.00000 0.01664 0.00713 -0.61971 D23 2.89378 0.00044 0.00000 0.00034 -0.01098 2.88280 D24 3.06733 -0.00010 0.00000 0.00398 0.00640 3.07372 D25 0.30476 0.00021 0.00000 -0.01231 -0.01171 0.29305 D26 0.62684 -0.00013 0.00000 -0.00902 -0.00713 0.61971 D27 -3.06733 0.00010 0.00000 0.00314 -0.00640 -3.07372 D28 -2.89378 -0.00044 0.00000 0.00720 0.01098 -2.88280 D29 -0.30476 -0.00021 0.00000 0.01935 0.01171 -0.29305 D30 1.12255 -0.00045 0.00000 0.00832 0.00675 1.12930 D31 -1.64002 -0.00014 0.00000 -0.00797 -0.01136 -1.65138 D32 0.00000 0.00000 0.00000 -0.00861 0.00000 0.00000 D33 -2.10302 0.00042 0.00000 -0.00598 -0.00727 -2.11029 D34 2.17104 0.00001 0.00000 -0.01014 0.00066 2.17170 D35 -2.17104 -0.00001 0.00000 -0.00744 -0.00066 -2.17170 D36 2.00912 0.00041 0.00000 -0.00481 -0.00793 2.00119 D37 0.00000 0.00000 0.00000 -0.00896 0.00000 0.00000 D38 2.10302 -0.00042 0.00000 -0.01185 0.00727 2.11029 D39 0.00000 0.00000 0.00000 -0.00922 0.00000 0.00000 D40 -2.00912 -0.00041 0.00000 -0.01338 0.00793 -2.00119 D41 -1.12255 0.00045 0.00000 -0.00007 -0.00675 -1.12930 D42 1.64002 0.00014 0.00000 0.01615 0.01136 1.65138 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.021999 0.001800 NO RMS Displacement 0.006338 0.001200 NO Predicted change in Energy= 2.288177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079460 -0.578068 0.225105 2 6 0 0.093467 0.342914 1.241751 3 6 0 1.188100 0.273093 2.083525 4 6 0 0.910453 -1.564639 3.114582 5 6 0 -0.269280 -2.058094 2.588833 6 6 0 -0.357106 -2.415799 1.256162 7 1 0 -0.968250 -0.543077 -0.377083 8 1 0 -0.770891 0.887854 1.581714 9 1 0 -1.184153 -1.847507 3.116385 10 1 0 0.487428 -2.855669 0.775365 11 1 0 -1.299789 -2.737518 0.854106 12 1 0 0.774681 -0.954352 -0.291366 13 1 0 1.270396 0.960163 2.905088 14 1 0 2.128758 -0.045096 1.693901 15 1 0 1.841505 -1.946413 2.760632 16 1 0 0.938858 -1.234278 4.136276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382635 0.000000 3 C 2.405183 1.382635 0.000000 4 C 3.209724 2.795303 2.125423 0.000000 5 C 2.795303 2.776878 2.795303 1.382635 0.000000 6 C 2.125423 2.795303 3.209724 2.405183 1.382635 7 H 1.074152 2.129048 3.372028 4.094489 3.403012 8 H 2.113621 1.076871 2.113621 3.345344 3.153492 9 H 3.345344 3.153492 3.345344 2.113621 1.076871 10 H 2.410729 3.256325 3.462856 2.705114 2.120707 11 H 2.558920 3.403012 4.094489 3.372028 2.129048 12 H 1.066719 2.120707 2.705114 3.462856 3.256325 13 H 3.372028 2.129048 1.074152 2.558920 3.403012 14 H 2.705114 2.120707 1.066719 2.410729 3.256325 15 H 3.462856 3.256325 2.410729 1.066719 2.120707 16 H 4.094489 3.403012 2.558920 1.074152 2.129048 6 7 8 9 10 6 C 0.000000 7 H 2.558920 0.000000 8 H 3.345344 2.433804 0.000000 9 H 2.113621 3.735301 3.163574 0.000000 10 H 1.066719 2.965673 4.030822 3.048106 0.000000 11 H 1.074152 2.537974 3.735301 2.433804 1.792848 12 H 2.410729 1.792848 3.048106 4.030822 2.198963 13 H 4.094489 4.247813 2.433804 3.735301 4.439519 14 H 3.462856 3.758779 3.048106 4.030822 3.381862 15 H 2.705114 4.439519 4.030822 3.048106 2.569349 16 H 3.372028 4.948255 3.735301 2.433804 3.758779 11 12 13 14 15 11 H 0.000000 12 H 2.965673 0.000000 13 H 4.948255 3.758779 0.000000 14 H 4.439519 2.569349 1.792848 0.000000 15 H 3.758779 3.381862 2.965673 2.198963 0.000000 16 H 4.247813 4.439519 2.537974 2.965673 1.792848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202591 1.062712 0.180623 2 6 0 0.000000 1.388439 -0.418839 3 6 0 -1.202591 1.062712 0.180623 4 6 0 -1.202591 -1.062712 0.180623 5 6 0 0.000000 -1.388439 -0.418839 6 6 0 1.202591 -1.062712 0.180623 7 1 0 2.123906 1.268987 -0.331659 8 1 0 0.000000 1.581787 -1.478210 9 1 0 0.000000 -1.581787 -1.478210 10 1 0 1.284675 -1.099481 1.243543 11 1 0 2.123906 -1.268987 -0.331659 12 1 0 1.284675 1.099481 1.243543 13 1 0 -2.123906 1.268987 -0.331659 14 1 0 -1.284675 1.099481 1.243543 15 1 0 -1.284675 -1.099481 1.243543 16 1 0 -2.123906 -1.268987 -0.331659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5484772 3.7789313 2.3935637 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.2088517901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602377807 A.U. after 9 cycles Convg = 0.4495D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007129095 0.003061070 0.000558958 2 6 0.003516793 -0.000482668 -0.002177611 3 6 -0.004766023 0.004647862 0.004023554 4 6 -0.005143363 0.002150263 0.005424829 5 6 0.003229812 -0.002382187 -0.001111888 6 6 -0.007506435 0.000563471 0.001960233 7 1 -0.000779006 0.000517262 0.000524238 8 1 0.000330381 -0.001479021 0.000452054 9 1 0.000710508 0.001037022 -0.000959569 10 1 0.005941338 -0.001057697 -0.001649987 11 1 -0.000802826 0.000359598 0.000612695 12 1 0.005768378 -0.002202508 -0.001007692 13 1 -0.000966170 0.000391582 0.000249829 14 1 0.004206369 -0.003251390 -0.003297817 15 1 0.004379328 -0.002106579 -0.003940112 16 1 -0.000989990 0.000233918 0.000338286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506435 RMS 0.003037521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005883669 RMS 0.001439061 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 11 12 13 14 15 16 Eigenvalues --- 0.00585 0.00713 0.01390 0.01959 0.01975 Eigenvalues --- 0.03991 0.04126 0.05272 0.05306 0.06183 Eigenvalues --- 0.06212 0.06425 0.06619 0.06751 0.07006 Eigenvalues --- 0.07810 0.07845 0.08203 0.08284 0.08655 Eigenvalues --- 0.09873 0.10084 0.14977 0.14998 0.15985 Eigenvalues --- 0.16462 0.19183 0.30143 0.34415 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35613 0.38549 0.38963 0.40550 Eigenvalues --- 0.42198 0.479701000.000001000.000001000.00000 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 0.00306 0.00000 0.00000 -0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00306 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00306 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01084 0.00922 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00886 0.01084 -0.00922 A10 A11 A12 A13 A14 1 -0.01005 0.01357 0.00118 0.00886 -0.01357 A15 A16 A17 A18 A19 1 0.01005 0.00922 -0.01084 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00922 0.01084 0.00118 A25 A26 A27 A28 A29 1 0.00886 0.01005 -0.01357 -0.00886 0.01357 A30 D1 D2 D3 D4 1 -0.01005 -0.08380 -0.08292 -0.08974 -0.08886 D5 D6 D7 D8 D9 1 -0.09735 -0.08380 -0.08974 -0.09647 -0.08292 D10 D11 D12 D13 D14 1 -0.08887 0.20366 0.21084 0.20777 0.20777 D15 D16 D17 D18 D19 1 0.21494 0.21188 0.21084 0.21801 0.21494 D20 D21 D22 D23 D24 1 -0.09735 -0.09647 -0.08974 -0.08886 -0.08380 D25 D26 D27 D28 D29 1 -0.08292 -0.08974 -0.08380 -0.08887 -0.08292 D30 D31 D32 D33 D34 1 -0.09735 -0.09647 0.20366 0.21084 0.20777 D35 D36 D37 D38 D39 1 0.20777 0.21494 0.21188 0.21084 0.21801 D40 D41 D42 1 0.21494 -0.09735 -0.09647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00306 0.00000 0.00585 2 R2 0.00411 0.00000 -0.00063 0.00713 3 R3 0.00302 0.00000 0.00000 0.01390 4 R4 -0.05317 -0.00306 0.00030 0.01959 5 R5 0.00000 0.00000 0.00000 0.01975 6 R6 0.58258 0.00000 0.00000 0.03991 7 R7 -0.00411 0.00000 0.00000 0.04126 8 R8 -0.00302 0.00000 0.00000 0.05272 9 R9 -0.05317 0.00306 0.00000 0.05306 10 R10 -0.00302 0.00000 0.00030 0.06183 11 R11 -0.00411 0.00000 0.00000 0.06212 12 R12 0.05317 -0.00306 0.00000 0.06425 13 R13 0.00000 0.00000 0.00000 0.06619 14 R14 0.00302 0.00000 0.00000 0.06751 15 R15 0.00411 0.00000 0.00330 0.07006 16 R16 -0.58258 0.00000 0.00019 0.07810 17 A1 -0.04503 -0.01084 0.00000 0.07845 18 A2 -0.01576 0.00922 0.00000 0.08203 19 A3 -0.02140 -0.00118 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08655 21 A5 -0.00693 0.00438 0.00000 0.09873 22 A6 0.00693 -0.00438 -0.00021 0.10084 23 A7 -0.10978 -0.00886 0.00000 0.14977 24 A8 0.04503 0.01084 0.00000 0.14998 25 A9 0.01576 -0.00922 0.00000 0.15985 26 A10 -0.04260 -0.01005 0.00127 0.16462 27 A11 0.00017 0.01357 0.00000 0.19183 28 A12 0.02140 0.00118 0.00201 0.30143 29 A13 -0.10978 0.00886 -0.00295 0.34415 30 A14 0.00017 -0.01357 0.00000 0.34436 31 A15 -0.04260 0.01005 0.00000 0.34436 32 A16 0.01576 0.00922 0.00000 0.34436 33 A17 0.04503 -0.01084 0.00000 0.34441 34 A18 0.02140 -0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00693 0.00438 0.00000 0.34598 37 A21 -0.00693 -0.00438 0.01044 0.35613 38 A22 -0.01576 -0.00922 0.00000 0.38549 39 A23 -0.04503 0.01084 -0.00618 0.38963 40 A24 -0.02140 0.00118 0.00000 0.40550 41 A25 0.10978 0.00886 0.00000 0.42198 42 A26 0.04260 0.01005 -0.00302 0.47970 43 A27 -0.00017 -0.01357 0.000001000.00000 44 A28 0.10978 -0.00886 0.000001000.00000 45 A29 -0.00017 0.01357 0.000001000.00000 46 A30 0.04260 -0.01005 0.000001000.00000 47 D1 0.16513 -0.08380 0.000001000.00000 48 D2 0.16374 -0.08292 0.000001000.00000 49 D3 -0.00564 -0.08974 0.000001000.00000 50 D4 -0.00703 -0.08886 0.000001000.00000 51 D5 0.05631 -0.09735 0.000001000.00000 52 D6 0.16513 -0.08380 0.000001000.00000 53 D7 -0.00564 -0.08974 0.000001000.00000 54 D8 0.05492 -0.09647 0.000001000.00000 55 D9 0.16374 -0.08292 0.000001000.00000 56 D10 -0.00703 -0.08887 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 -0.00382 0.21084 0.000001000.00000 59 D13 0.01275 0.20777 0.000001000.00000 60 D14 -0.01275 0.20777 0.000001000.00000 61 D15 -0.01657 0.21494 0.000001000.00000 62 D16 0.00000 0.21188 0.000001000.00000 63 D17 0.00382 0.21084 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 0.01657 0.21494 0.000001000.00000 66 D20 -0.05631 -0.09735 0.000001000.00000 67 D21 -0.05492 -0.09647 0.000001000.00000 68 D22 0.00564 -0.08974 0.000001000.00000 69 D23 0.00703 -0.08886 0.000001000.00000 70 D24 -0.16513 -0.08380 0.000001000.00000 71 D25 -0.16374 -0.08292 0.000001000.00000 72 D26 0.00564 -0.08974 0.000001000.00000 73 D27 -0.16513 -0.08380 0.000001000.00000 74 D28 0.00703 -0.08887 0.000001000.00000 75 D29 -0.16374 -0.08292 0.000001000.00000 76 D30 0.05631 -0.09735 0.000001000.00000 77 D31 0.05492 -0.09647 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 -0.00382 0.21084 0.000001000.00000 80 D34 0.01275 0.20777 0.000001000.00000 81 D35 -0.01275 0.20777 0.000001000.00000 82 D36 -0.01657 0.21494 0.000001000.00000 83 D37 0.00000 0.21188 0.000001000.00000 84 D38 0.00382 0.21084 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 0.01657 0.21494 0.000001000.00000 87 D41 -0.05631 -0.09735 0.000001000.00000 88 D42 -0.05492 -0.09647 0.000001000.00000 RFO step: Lambda0=5.846069415D-03 Lambda=-6.82692693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443608 RMS(Int)= 0.00013619 Iteration 2 RMS(Cart)= 0.00014953 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61280 -0.00054 0.00000 -0.00134 0.00245 2.61526 R2 2.02985 0.00037 0.00000 -0.00039 -0.00039 2.02946 R3 2.01581 0.00588 0.00000 0.01424 -0.01533 2.00048 R4 2.61280 -0.00054 0.00000 -0.00082 0.00245 2.61526 R5 2.03499 -0.00087 0.00000 0.00050 0.00045 2.03544 R6 4.01647 0.00070 0.00000 0.00009 -0.00404 4.01242 R7 2.02985 0.00037 0.00000 -0.00039 -0.00039 2.02946 R8 2.01581 0.00588 0.00000 0.01424 -0.01533 2.00048 R9 2.61280 -0.00054 0.00000 -0.00134 0.00245 2.61526 R10 2.01581 0.00588 0.00000 0.01424 -0.01533 2.00048 R11 2.02985 0.00037 0.00000 -0.00039 -0.00039 2.02946 R12 2.61280 -0.00054 0.00000 -0.00082 0.00245 2.61526 R13 2.03499 -0.00087 0.00000 0.00050 0.00045 2.03544 R14 2.01581 0.00588 0.00000 0.01424 -0.01533 2.00048 R15 2.02985 0.00037 0.00000 -0.00039 -0.00039 2.02946 R16 4.01647 0.00070 0.00000 0.00009 -0.00404 4.01242 A1 2.08749 -0.00004 0.00000 0.00107 0.00190 2.08939 A2 2.08384 -0.00073 0.00000 -0.01165 0.00625 2.09008 A3 1.98515 0.00097 0.00000 0.01566 -0.01108 1.97407 A4 2.10952 0.00243 0.00000 0.00302 -0.00813 2.10139 A5 2.05875 -0.00127 0.00000 -0.00473 0.00153 2.06027 A6 2.05875 -0.00127 0.00000 -0.00398 0.00153 2.06027 A7 1.80862 -0.00030 0.00000 -0.00131 -0.00159 1.80703 A8 2.08749 -0.00004 0.00000 -0.00078 0.00190 2.08939 A9 2.08384 -0.00073 0.00000 -0.01007 0.00625 2.09008 A10 1.76403 0.00041 0.00000 -0.00376 -0.00006 1.76397 A11 1.60527 -0.00045 0.00000 -0.00303 0.00694 1.61221 A12 1.98515 0.00097 0.00000 0.01546 -0.01108 1.97407 A13 1.80862 -0.00030 0.00000 -0.00282 -0.00159 1.80703 A14 1.60527 -0.00045 0.00000 -0.00072 0.00694 1.61221 A15 1.76403 0.00041 0.00000 -0.00548 -0.00006 1.76397 A16 2.08384 -0.00073 0.00000 -0.01165 0.00625 2.09008 A17 2.08749 -0.00004 0.00000 0.00107 0.00190 2.08939 A18 1.98515 0.00097 0.00000 0.01566 -0.01108 1.97407 A19 2.10952 0.00243 0.00000 0.00302 -0.00813 2.10139 A20 2.05875 -0.00127 0.00000 -0.00473 0.00153 2.06027 A21 2.05875 -0.00127 0.00000 -0.00398 0.00153 2.06027 A22 2.08384 -0.00073 0.00000 -0.01007 0.00625 2.09008 A23 2.08749 -0.00004 0.00000 -0.00078 0.00190 2.08939 A24 1.98515 0.00097 0.00000 0.01546 -0.01108 1.97407 A25 1.80862 -0.00030 0.00000 -0.00282 -0.00159 1.80703 A26 1.76403 0.00041 0.00000 -0.00548 -0.00006 1.76397 A27 1.60527 -0.00045 0.00000 -0.00072 0.00694 1.61221 A28 1.80862 -0.00030 0.00000 -0.00131 -0.00159 1.80703 A29 1.60527 -0.00045 0.00000 -0.00303 0.00694 1.61221 A30 1.76403 0.00041 0.00000 -0.00376 -0.00006 1.76397 D1 3.07372 -0.00044 0.00000 0.00260 0.00740 3.08112 D2 0.29305 0.00019 0.00000 0.02106 0.02235 0.31539 D3 -0.61971 0.00027 0.00000 0.01756 -0.00186 -0.62157 D4 2.88280 0.00090 0.00000 0.03602 0.01309 2.89588 D5 -1.12930 0.00071 0.00000 0.00572 -0.00768 -1.13698 D6 -3.07372 0.00044 0.00000 0.01172 -0.00740 -3.08112 D7 0.61971 -0.00027 0.00000 -0.00222 0.00186 0.62157 D8 1.65138 0.00008 0.00000 -0.01289 -0.02263 1.62875 D9 -0.29305 -0.00019 0.00000 -0.00689 -0.02235 -0.31539 D10 -2.88280 -0.00090 0.00000 -0.02083 -0.01309 -2.89588 D11 0.00000 0.00000 0.00000 -0.01740 0.00000 0.00000 D12 2.11029 -0.00095 0.00000 -0.03032 0.00835 2.11864 D13 -2.17170 -0.00001 0.00000 -0.01510 -0.00143 -2.17313 D14 2.17170 0.00001 0.00000 -0.02040 0.00143 2.17313 D15 -2.00119 -0.00094 0.00000 -0.03332 0.00978 -1.99141 D16 0.00000 0.00000 0.00000 -0.01810 0.00000 0.00000 D17 -2.11029 0.00095 0.00000 -0.00571 -0.00835 -2.11864 D18 0.00000 0.00000 0.00000 -0.01863 0.00000 0.00000 D19 2.00119 0.00094 0.00000 -0.00341 -0.00978 1.99141 D20 1.12930 -0.00071 0.00000 0.01091 0.00768 1.13698 D21 -1.65138 -0.00008 0.00000 0.02937 0.02263 -1.62875 D22 -0.61971 0.00027 0.00000 0.01756 -0.00186 -0.62157 D23 2.88280 0.00090 0.00000 0.03602 0.01309 2.89588 D24 3.07372 -0.00044 0.00000 0.00260 0.00740 3.08112 D25 0.29305 0.00019 0.00000 0.02106 0.02235 0.31539 D26 0.61971 -0.00027 0.00000 -0.00222 0.00186 0.62157 D27 -3.07372 0.00044 0.00000 0.01172 -0.00740 -3.08112 D28 -2.88280 -0.00090 0.00000 -0.02083 -0.01309 -2.89588 D29 -0.29305 -0.00019 0.00000 -0.00689 -0.02235 -0.31539 D30 1.12930 -0.00071 0.00000 0.01091 0.00768 1.13698 D31 -1.65138 -0.00008 0.00000 0.02937 0.02263 -1.62875 D32 0.00000 0.00000 0.00000 -0.01740 0.00000 0.00000 D33 -2.11029 0.00095 0.00000 -0.00571 -0.00835 -2.11864 D34 2.17170 0.00001 0.00000 -0.02040 0.00143 2.17313 D35 -2.17170 -0.00001 0.00000 -0.01510 -0.00143 -2.17313 D36 2.00119 0.00094 0.00000 -0.00341 -0.00978 1.99141 D37 0.00000 0.00000 0.00000 -0.01810 0.00000 0.00000 D38 2.11029 -0.00095 0.00000 -0.03032 0.00835 2.11864 D39 0.00000 0.00000 0.00000 -0.01863 0.00000 0.00000 D40 -2.00119 -0.00094 0.00000 -0.03332 0.00978 -1.99141 D41 -1.12930 0.00071 0.00000 0.00572 -0.00768 -1.13698 D42 1.65138 0.00008 0.00000 -0.01289 -0.02263 1.62875 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.042271 0.001800 NO RMS Displacement 0.009737 0.001200 NO Predicted change in Energy= 8.390115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072762 -0.580939 0.223998 2 6 0 0.092949 0.340466 1.243226 3 6 0 1.193050 0.269048 2.079856 4 6 0 0.915683 -1.566833 3.109875 5 6 0 -0.269041 -2.055527 2.587495 6 6 0 -0.350129 -2.416819 1.254016 7 1 0 -0.957946 -0.549479 -0.383304 8 1 0 -0.777473 0.868391 1.595117 9 1 0 -1.184414 -1.825138 3.106319 10 1 0 0.484946 -2.860601 0.778250 11 1 0 -1.289178 -2.741894 0.846748 12 1 0 0.773764 -0.948929 -0.294291 13 1 0 1.282431 0.954923 2.901404 14 1 0 2.128710 -0.039089 1.692250 15 1 0 1.839892 -1.950761 2.764791 16 1 0 0.951199 -1.237492 4.131456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383934 0.000000 3 C 2.401868 1.383934 0.000000 4 C 3.205822 2.792679 2.123283 0.000000 5 C 2.792679 2.771078 2.792679 1.383934 0.000000 6 C 2.123283 2.792679 3.205822 2.401868 1.383934 7 H 1.073943 2.131192 3.371042 4.092406 3.401237 8 H 2.115926 1.077110 2.115926 3.330402 3.129315 9 H 3.330402 3.129315 3.330402 2.115926 1.077110 10 H 2.411451 3.258326 3.462700 2.701082 2.118964 11 H 2.556798 3.401237 4.092406 3.371042 2.131192 12 H 1.058606 2.118964 2.701082 3.462700 3.258326 13 H 3.371042 2.131192 1.073943 2.556798 3.401237 14 H 2.701082 2.118964 1.058606 2.411451 3.258326 15 H 3.462700 3.258326 2.411451 1.058606 2.118964 16 H 4.092406 3.401237 2.556798 1.073943 2.131192 6 7 8 9 10 6 C 0.000000 7 H 2.556798 0.000000 8 H 3.330402 2.440712 0.000000 9 H 2.115926 3.722373 3.115194 0.000000 10 H 1.058606 2.961828 4.020740 3.046121 0.000000 11 H 1.073943 2.535631 3.722373 2.440712 1.779411 12 H 2.411451 1.779411 3.046121 4.020740 2.210938 13 H 4.092406 4.251096 2.440712 3.722373 4.438692 14 H 3.462700 3.754446 3.046121 4.020740 3.390912 15 H 2.701082 4.438692 4.020740 3.046121 2.570998 16 H 3.371042 4.949873 3.722373 2.440712 3.754446 11 12 13 14 15 11 H 0.000000 12 H 2.961828 0.000000 13 H 4.949873 3.754446 0.000000 14 H 4.438692 2.570998 1.779411 0.000000 15 H 3.754446 3.390912 2.961828 2.210938 0.000000 16 H 4.251096 4.438692 2.535631 2.961828 1.779411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200934 1.061641 0.183198 2 6 0 0.000000 1.385539 -0.423531 3 6 0 -1.200934 1.061641 0.183198 4 6 0 -1.200934 -1.061641 0.183198 5 6 0 0.000000 -1.385539 -0.423531 6 6 0 1.200934 -1.061641 0.183198 7 1 0 2.125548 1.267816 -0.322702 8 1 0 0.000000 1.557597 -1.486810 9 1 0 0.000000 -1.557597 -1.486810 10 1 0 1.285499 -1.105469 1.237511 11 1 0 2.125548 -1.267816 -0.322702 12 1 0 1.285499 1.105469 1.237511 13 1 0 -2.125548 1.267816 -0.322702 14 1 0 -1.285499 1.105469 1.237511 15 1 0 -1.285499 -1.105469 1.237511 16 1 0 -2.125548 -1.267816 -0.322702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504106 3.7876160 2.4000268 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.3915064019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.601506780 A.U. after 9 cycles Convg = 0.6371D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013218511 0.005885155 0.002992372 2 6 0.005410621 -0.002548370 -0.002523225 3 6 -0.010508079 0.007705197 0.006966246 4 6 -0.011007139 0.004401940 0.008819534 5 6 0.005481841 -0.002076967 -0.002787705 6 6 -0.013717570 0.002581898 0.004845660 7 1 -0.001769251 0.000699493 0.001165947 8 1 0.000914282 -0.000934422 -0.000195630 9 1 0.001069369 0.000092092 -0.000771555 10 1 0.012013020 -0.003207039 -0.003838901 11 1 -0.001719110 0.001031372 0.000979747 12 1 0.011840950 -0.004345962 -0.003199909 13 1 -0.001996942 0.000546600 0.000832121 14 1 0.009490626 -0.005924194 -0.006645814 15 1 0.009662696 -0.004785270 -0.007284806 16 1 -0.001946801 0.000878479 0.000645920 ------------------------------------------------------------------- Cartesian Forces: Max 0.013717570 RMS 0.005877739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012546143 RMS 0.002905480 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 11 12 13 14 15 16 17 Eigenvalues --- 0.00586 0.01283 0.01394 0.01988 0.02002 Eigenvalues --- 0.03986 0.04033 0.04153 0.05275 0.05283 Eigenvalues --- 0.06174 0.06181 0.06430 0.06607 0.06759 Eigenvalues --- 0.07803 0.07840 0.08198 0.08270 0.08625 Eigenvalues --- 0.09868 0.10148 0.14885 0.14908 0.15972 Eigenvalues --- 0.16472 0.19119 0.29555 0.34399 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.38344 0.38527 0.40510 0.40726 Eigenvalues --- 0.42200 0.477711000.000001000.000001000.00000 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 0.00311 0.00000 0.00000 -0.00311 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00311 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00311 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01092 0.00920 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00459 -0.00459 -0.00900 0.01092 -0.00920 A10 A11 A12 A13 A14 1 -0.01004 0.01361 0.00119 0.00900 -0.01361 A15 A16 A17 A18 A19 1 0.01004 0.00920 -0.01092 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00459 -0.00459 -0.00920 0.01092 0.00119 A25 A26 A27 A28 A29 1 0.00900 0.01004 -0.01361 -0.00900 0.01361 A30 D1 D2 D3 D4 1 -0.01004 -0.08385 -0.08288 -0.08998 -0.08902 D5 D6 D7 D8 D9 1 -0.09748 -0.08385 -0.08998 -0.09651 -0.08288 D10 D11 D12 D13 D14 1 -0.08902 0.20356 0.21076 0.20771 0.20771 D15 D16 D17 D18 D19 1 0.21491 0.21186 0.21076 0.21796 0.21491 D20 D21 D22 D23 D24 1 -0.09748 -0.09651 -0.08998 -0.08902 -0.08385 D25 D26 D27 D28 D29 1 -0.08288 -0.08998 -0.08385 -0.08902 -0.08288 D30 D31 D32 D33 D34 1 -0.09748 -0.09651 0.20356 0.21076 0.20771 D35 D36 D37 D38 D39 1 0.20771 0.21491 0.21186 0.21076 0.21796 D40 D41 D42 1 0.21491 -0.09748 -0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00311 0.00000 0.00586 2 R2 0.00411 0.00000 0.00051 0.01283 3 R3 0.00302 0.00000 0.00000 0.01394 4 R4 -0.05325 -0.00311 0.00000 0.01988 5 R5 0.00000 0.00000 -0.00004 0.02002 6 R6 0.58220 0.00000 0.00000 0.03986 7 R7 -0.00411 0.00000 0.00537 0.04033 8 R8 -0.00302 0.00000 0.00000 0.04153 9 R9 -0.05325 0.00311 0.00000 0.05275 10 R10 -0.00302 0.00000 0.00000 0.05283 11 R11 -0.00411 0.00000 0.00034 0.06174 12 R12 0.05325 -0.00311 0.00000 0.06181 13 R13 0.00000 0.00000 0.00000 0.06430 14 R14 0.00302 0.00000 0.00000 0.06607 15 R15 0.00411 0.00000 0.00000 0.06759 16 R16 -0.58220 0.00000 -0.00008 0.07803 17 A1 -0.04503 -0.01092 0.00000 0.07840 18 A2 -0.01634 0.00920 0.00000 0.08198 19 A3 -0.02152 -0.00119 0.00000 0.08270 20 A4 0.00000 0.00000 0.00000 0.08625 21 A5 -0.00695 0.00459 0.00000 0.09868 22 A6 0.00695 -0.00459 -0.00063 0.10148 23 A7 -0.10959 -0.00900 0.00000 0.14885 24 A8 0.04503 0.01092 0.00000 0.14908 25 A9 0.01634 -0.00920 0.00000 0.15972 26 A10 -0.04217 -0.01004 0.00136 0.16472 27 A11 0.00036 0.01361 0.00000 0.19119 28 A12 0.02152 0.00119 0.00677 0.29555 29 A13 -0.10959 0.00900 -0.00292 0.34399 30 A14 0.00036 -0.01361 0.00000 0.34436 31 A15 -0.04217 0.01004 0.00000 0.34436 32 A16 0.01634 0.00920 0.00000 0.34436 33 A17 0.04503 -0.01092 0.00000 0.34441 34 A18 0.02152 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00695 0.00459 0.00000 0.34598 37 A21 -0.00695 -0.00459 -0.01171 0.38344 38 A22 -0.01634 -0.00920 0.00000 0.38527 39 A23 -0.04503 0.01092 0.00000 0.40510 40 A24 -0.02152 0.00119 0.02272 0.40726 41 A25 0.10959 0.00900 0.00000 0.42200 42 A26 0.04217 0.01004 -0.00187 0.47771 43 A27 -0.00036 -0.01361 0.000001000.00000 44 A28 0.10959 -0.00900 0.000001000.00000 45 A29 -0.00036 0.01361 0.000001000.00000 46 A30 0.04217 -0.01004 0.000001000.00000 47 D1 0.16538 -0.08385 0.000001000.00000 48 D2 0.16392 -0.08288 0.000001000.00000 49 D3 -0.00561 -0.08998 0.000001000.00000 50 D4 -0.00708 -0.08902 0.000001000.00000 51 D5 0.05695 -0.09748 0.000001000.00000 52 D6 0.16538 -0.08385 0.000001000.00000 53 D7 -0.00561 -0.08998 0.000001000.00000 54 D8 0.05548 -0.09651 0.000001000.00000 55 D9 0.16392 -0.08288 0.000001000.00000 56 D10 -0.00708 -0.08902 0.000001000.00000 57 D11 0.00000 0.20356 0.000001000.00000 58 D12 -0.00419 0.21076 0.000001000.00000 59 D13 0.01240 0.20771 0.000001000.00000 60 D14 -0.01240 0.20771 0.000001000.00000 61 D15 -0.01660 0.21491 0.000001000.00000 62 D16 0.00000 0.21186 0.000001000.00000 63 D17 0.00419 0.21076 0.000001000.00000 64 D18 0.00000 0.21796 0.000001000.00000 65 D19 0.01660 0.21491 0.000001000.00000 66 D20 -0.05695 -0.09748 0.000001000.00000 67 D21 -0.05548 -0.09651 0.000001000.00000 68 D22 0.00561 -0.08998 0.000001000.00000 69 D23 0.00708 -0.08902 0.000001000.00000 70 D24 -0.16538 -0.08385 0.000001000.00000 71 D25 -0.16392 -0.08288 0.000001000.00000 72 D26 0.00561 -0.08998 0.000001000.00000 73 D27 -0.16538 -0.08385 0.000001000.00000 74 D28 0.00708 -0.08902 0.000001000.00000 75 D29 -0.16392 -0.08288 0.000001000.00000 76 D30 0.05695 -0.09748 0.000001000.00000 77 D31 0.05548 -0.09651 0.000001000.00000 78 D32 0.00000 0.20356 0.000001000.00000 79 D33 -0.00419 0.21076 0.000001000.00000 80 D34 0.01240 0.20771 0.000001000.00000 81 D35 -0.01240 0.20771 0.000001000.00000 82 D36 -0.01660 0.21491 0.000001000.00000 83 D37 0.00000 0.21186 0.000001000.00000 84 D38 0.00419 0.21076 0.000001000.00000 85 D39 0.00000 0.21796 0.000001000.00000 86 D40 0.01660 0.21491 0.000001000.00000 87 D41 -0.05695 -0.09748 0.000001000.00000 88 D42 -0.05548 -0.09651 0.000001000.00000 RFO step: Lambda0=5.858176426D-03 Lambda=-2.50852771D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01310480 RMS(Int)= 0.00024509 Iteration 2 RMS(Cart)= 0.00024332 RMS(Int)= 0.00004024 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61526 -0.00167 0.00000 -0.00144 0.00051 2.61576 R2 2.02946 0.00082 0.00000 -0.00071 -0.00071 2.02875 R3 2.00048 0.01255 0.00000 0.02691 0.01174 2.01221 R4 2.61526 -0.00167 0.00000 -0.00116 0.00051 2.61576 R5 2.03544 -0.00126 0.00000 -0.00014 -0.00015 2.03529 R6 4.01242 0.00063 0.00000 -0.00152 -0.00359 4.00883 R7 2.02946 0.00082 0.00000 -0.00071 -0.00071 2.02875 R8 2.00048 0.01255 0.00000 0.02691 0.01174 2.01221 R9 2.61526 -0.00167 0.00000 -0.00144 0.00051 2.61576 R10 2.00048 0.01255 0.00000 0.02691 0.01174 2.01221 R11 2.02946 0.00082 0.00000 -0.00071 -0.00071 2.02875 R12 2.61526 -0.00167 0.00000 -0.00116 0.00051 2.61576 R13 2.03544 -0.00126 0.00000 -0.00014 -0.00015 2.03529 R14 2.00048 0.01255 0.00000 0.02691 0.01174 2.01221 R15 2.02946 0.00082 0.00000 -0.00071 -0.00071 2.02875 R16 4.01242 0.00063 0.00000 -0.00152 -0.00359 4.00883 A1 2.08939 -0.00019 0.00000 -0.00171 -0.00127 2.08812 A2 2.09008 -0.00119 0.00000 -0.02444 -0.01540 2.07469 A3 1.97407 0.00173 0.00000 0.03303 0.01949 1.99356 A4 2.10139 0.00348 0.00000 0.01714 0.01146 2.11285 A5 2.06027 -0.00177 0.00000 -0.01015 -0.00691 2.05336 A6 2.06027 -0.00177 0.00000 -0.00975 -0.00691 2.05336 A7 1.80703 -0.00030 0.00000 0.00272 0.00243 1.80946 A8 2.08939 -0.00019 0.00000 -0.00267 -0.00127 2.08812 A9 2.09008 -0.00119 0.00000 -0.02364 -0.01540 2.07469 A10 1.76397 0.00058 0.00000 -0.00366 -0.00172 1.76226 A11 1.61221 -0.00084 0.00000 -0.01057 -0.00557 1.60664 A12 1.97407 0.00173 0.00000 0.03293 0.01949 1.99356 A13 1.80703 -0.00030 0.00000 0.00193 0.00243 1.80946 A14 1.61221 -0.00084 0.00000 -0.00939 -0.00557 1.60664 A15 1.76397 0.00058 0.00000 -0.00454 -0.00172 1.76226 A16 2.09008 -0.00119 0.00000 -0.02444 -0.01540 2.07469 A17 2.08939 -0.00019 0.00000 -0.00171 -0.00127 2.08812 A18 1.97407 0.00173 0.00000 0.03303 0.01949 1.99356 A19 2.10139 0.00348 0.00000 0.01714 0.01146 2.11285 A20 2.06027 -0.00177 0.00000 -0.01015 -0.00691 2.05336 A21 2.06027 -0.00177 0.00000 -0.00975 -0.00691 2.05336 A22 2.09008 -0.00119 0.00000 -0.02364 -0.01540 2.07469 A23 2.08939 -0.00019 0.00000 -0.00267 -0.00127 2.08812 A24 1.97407 0.00173 0.00000 0.03293 0.01949 1.99356 A25 1.80703 -0.00030 0.00000 0.00193 0.00243 1.80946 A26 1.76397 0.00058 0.00000 -0.00454 -0.00172 1.76226 A27 1.61221 -0.00084 0.00000 -0.00939 -0.00557 1.60664 A28 1.80703 -0.00030 0.00000 0.00272 0.00243 1.80946 A29 1.61221 -0.00084 0.00000 -0.01057 -0.00557 1.60664 A30 1.76397 0.00058 0.00000 -0.00366 -0.00172 1.76226 D1 3.08112 -0.00084 0.00000 -0.01481 -0.01230 3.06882 D2 0.31539 -0.00024 0.00000 -0.00445 -0.00378 0.31161 D3 -0.62157 0.00037 0.00000 0.00906 -0.00070 -0.62227 D4 2.89588 0.00097 0.00000 0.01942 0.00782 2.90370 D5 -1.13698 0.00126 0.00000 0.01819 0.01126 -1.12572 D6 -3.08112 0.00084 0.00000 0.02213 0.01230 -3.06882 D7 0.62157 -0.00037 0.00000 -0.00120 0.00070 0.62227 D8 1.62875 0.00066 0.00000 0.00775 0.00274 1.63150 D9 -0.31539 0.00024 0.00000 0.01168 0.00378 -0.31161 D10 -2.89588 -0.00097 0.00000 -0.01165 -0.00782 -2.90370 D11 0.00000 0.00000 0.00000 -0.00889 0.00000 0.00000 D12 2.11864 -0.00157 0.00000 -0.03699 -0.01735 2.10130 D13 -2.17313 0.00009 0.00000 -0.00583 0.00116 -2.17197 D14 2.17313 -0.00009 0.00000 -0.01230 -0.00116 2.17197 D15 -1.99141 -0.00165 0.00000 -0.04040 -0.01850 -2.00991 D16 0.00000 0.00000 0.00000 -0.00925 0.00000 0.00000 D17 -2.11864 0.00157 0.00000 0.01858 0.01735 -2.10130 D18 0.00000 0.00000 0.00000 -0.00952 0.00000 0.00000 D19 1.99141 0.00165 0.00000 0.02164 0.01850 2.00991 D20 1.13698 -0.00126 0.00000 -0.00968 -0.01126 1.12572 D21 -1.62875 -0.00066 0.00000 0.00068 -0.00274 -1.63150 D22 -0.62157 0.00037 0.00000 0.00906 -0.00070 -0.62227 D23 2.89588 0.00097 0.00000 0.01942 0.00782 2.90370 D24 3.08112 -0.00084 0.00000 -0.01481 -0.01230 3.06882 D25 0.31539 -0.00024 0.00000 -0.00445 -0.00378 0.31161 D26 0.62157 -0.00037 0.00000 -0.00120 0.00070 0.62227 D27 -3.08112 0.00084 0.00000 0.02213 0.01230 -3.06882 D28 -2.89588 -0.00097 0.00000 -0.01165 -0.00782 -2.90370 D29 -0.31539 0.00024 0.00000 0.01168 0.00378 -0.31161 D30 1.13698 -0.00126 0.00000 -0.00968 -0.01126 1.12572 D31 -1.62875 -0.00066 0.00000 0.00068 -0.00274 -1.63150 D32 0.00000 0.00000 0.00000 -0.00889 0.00000 0.00000 D33 -2.11864 0.00157 0.00000 0.01858 0.01735 -2.10130 D34 2.17313 -0.00009 0.00000 -0.01230 -0.00116 2.17197 D35 -2.17313 0.00009 0.00000 -0.00583 0.00116 -2.17197 D36 1.99141 0.00165 0.00000 0.02164 0.01850 2.00991 D37 0.00000 0.00000 0.00000 -0.00925 0.00000 0.00000 D38 2.11864 -0.00157 0.00000 -0.03699 -0.01735 2.10130 D39 0.00000 0.00000 0.00000 -0.00952 0.00000 0.00000 D40 -1.99141 -0.00165 0.00000 -0.04040 -0.01850 -2.00991 D41 -1.13698 0.00126 0.00000 0.01819 0.01126 -1.12572 D42 1.62875 0.00066 0.00000 0.00775 0.00274 1.63150 Item Value Threshold Converged? Maximum Force 0.012546 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.019758 0.001800 NO RMS Displacement 0.007290 0.001200 NO Predicted change in Energy=-9.626357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075093 -0.583223 0.221257 2 6 0 0.101210 0.339149 1.238195 3 6 0 1.195098 0.269704 2.083535 4 6 0 0.917979 -1.564534 3.112632 5 6 0 -0.261402 -2.060962 2.584774 6 6 0 -0.352211 -2.417461 1.250354 7 1 0 -0.964983 -0.548884 -0.378297 8 1 0 -0.768520 0.868924 1.588767 9 1 0 -1.176692 -1.832752 3.104539 10 1 0 0.494770 -2.855462 0.776419 11 1 0 -1.295476 -2.736400 0.849006 12 1 0 0.781859 -0.955229 -0.289704 13 1 0 1.275004 0.955257 2.905838 14 1 0 2.130922 -0.049339 1.688212 15 1 0 1.843833 -1.949572 2.754335 16 1 0 0.944511 -1.232259 4.133141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384202 0.000000 3 C 2.410176 1.384202 0.000000 4 C 3.210796 2.793678 2.121383 0.000000 5 C 2.793678 2.775841 2.793678 1.384202 0.000000 6 C 2.121383 2.793678 3.210796 2.410176 1.384202 7 H 1.073569 2.130356 3.375893 4.094347 3.400176 8 H 2.111790 1.077029 2.111790 3.329889 3.135830 9 H 3.329889 3.135830 3.329889 2.111790 1.077029 10 H 2.407492 3.251717 3.459143 2.702497 2.114988 11 H 2.553346 3.400176 4.094347 3.375893 2.130356 12 H 1.064818 2.114988 2.702497 3.459143 3.251717 13 H 3.375893 2.130356 1.073569 2.553346 3.400176 14 H 2.702497 2.114988 1.064818 2.407492 3.251717 15 H 3.459143 3.251717 2.407492 1.064818 2.114988 16 H 4.094347 3.400176 2.553346 1.073569 2.130356 6 7 8 9 10 6 C 0.000000 7 H 2.553346 0.000000 8 H 3.329889 2.432718 0.000000 9 H 2.111790 3.717969 3.124617 0.000000 10 H 1.064818 2.963874 4.015826 3.043002 0.000000 11 H 1.073569 2.529965 3.717969 2.432718 1.795668 12 H 2.407492 1.795668 3.043002 4.015826 2.197709 13 H 4.094347 4.250356 2.432718 3.717969 4.434497 14 H 3.459143 3.755614 3.043002 4.015826 3.373823 15 H 2.702497 4.434497 4.015826 3.043002 2.559836 16 H 3.375893 4.946337 3.717969 2.432718 3.755614 11 12 13 14 15 11 H 0.000000 12 H 2.963874 0.000000 13 H 4.946337 3.755614 0.000000 14 H 4.434497 2.559836 1.795668 0.000000 15 H 3.755614 3.373823 2.963874 2.197709 0.000000 16 H 4.250356 4.434497 2.529965 2.963874 1.795668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205088 1.060691 0.180375 2 6 0 0.000000 1.387920 -0.416868 3 6 0 -1.205088 1.060691 0.180375 4 6 0 -1.205088 -1.060691 0.180375 5 6 0 0.000000 -1.387920 -0.416868 6 6 0 1.205088 -1.060691 0.180375 7 1 0 2.125178 1.264983 -0.333677 8 1 0 0.000000 1.562308 -1.479685 9 1 0 0.000000 -1.562308 -1.479685 10 1 0 1.279918 -1.098854 1.241874 11 1 0 2.125178 -1.264983 -0.333677 12 1 0 1.279918 1.098854 1.241874 13 1 0 -2.125178 1.264983 -0.333677 14 1 0 -1.279918 1.098854 1.241874 15 1 0 -1.279918 -1.098854 1.241874 16 1 0 -2.125178 -1.264983 -0.333677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396908 3.7918725 2.3952568 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.2782554716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602417981 A.U. after 9 cycles Convg = 0.3181D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006039318 0.004714011 0.003345171 2 6 0.001703184 -0.001581652 -0.000437279 3 6 -0.007167286 0.003956586 0.001691411 4 6 -0.007602091 0.001078629 0.003306086 5 6 0.001946928 0.000031681 -0.001342438 6 6 -0.006474123 0.001836054 0.004959846 7 1 -0.000738730 0.000492142 0.000108849 8 1 0.000535928 -0.000477446 -0.000146865 9 1 0.000606878 -0.000007831 -0.000410342 10 1 0.006482224 -0.002255283 -0.003145810 11 1 -0.000810897 0.000014475 0.000376844 12 1 0.006371757 -0.002986460 -0.002735584 13 1 -0.000600598 0.000584897 0.000311371 14 1 0.006174221 -0.003119105 -0.003025200 15 1 0.006284688 -0.002387928 -0.003435426 16 1 -0.000672765 0.000107230 0.000579365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007602091 RMS 0.003300910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007483956 RMS 0.001688655 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 11 12 13 14 15 16 17 18 Eigenvalues --- -0.00033 0.00585 0.01391 0.01838 0.01993 Eigenvalues --- 0.03991 0.04136 0.05282 0.05325 0.05730 Eigenvalues --- 0.06218 0.06434 0.06636 0.06754 0.06830 Eigenvalues --- 0.07865 0.07938 0.08203 0.08280 0.08651 Eigenvalues --- 0.09870 0.09999 0.14868 0.14896 0.15998 Eigenvalues --- 0.16207 0.19232 0.25564 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34444 Eigenvalues --- 0.34598 0.36312 0.38550 0.40576 0.40815 Eigenvalues --- 0.42199 0.489061000.000001000.000001000.00000 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 -0.01481 -0.00386 0.01370 -0.01481 -0.00120 R6 R7 R8 R9 R10 1 0.23398 -0.00386 0.01370 -0.01481 0.01370 R11 R12 R13 R14 R15 1 -0.00386 -0.01481 -0.00120 0.01370 -0.00386 R16 A1 A2 A3 A4 1 0.23398 0.02120 0.02045 0.02764 -0.01891 A5 A6 A7 A8 A9 1 -0.00512 -0.00512 -0.05791 0.02120 0.02045 A10 A11 A12 A13 A14 1 -0.03336 -0.03860 0.02764 -0.05791 -0.03860 A15 A16 A17 A18 A19 1 -0.03336 0.02045 0.02120 0.02764 -0.01891 A20 A21 A22 A23 A24 1 -0.00512 -0.00512 0.02045 0.02120 0.02764 A25 A26 A27 A28 A29 1 -0.05791 -0.03336 -0.03860 -0.05791 -0.03860 A30 D1 D2 D3 D4 1 -0.03336 0.05852 0.14387 0.20472 0.29007 D5 D6 D7 D8 D9 1 -0.13078 -0.05852 -0.20472 -0.21613 -0.14387 D10 D11 D12 D13 D14 1 -0.29007 0.00000 -0.00099 0.01413 -0.01413 D15 D16 D17 D18 D19 1 -0.01511 0.00000 0.00099 0.00000 0.01511 D20 D21 D22 D23 D24 1 0.13078 0.21613 0.20472 0.29007 0.05852 D25 D26 D27 D28 D29 1 0.14387 -0.20472 -0.05852 -0.29007 -0.14387 D30 D31 D32 D33 D34 1 0.13078 0.21613 0.00000 0.00099 -0.01413 D35 D36 D37 D38 D39 1 0.01413 0.01511 0.00000 -0.00099 0.00000 D40 D41 D42 1 -0.01511 -0.13078 -0.21613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 -0.01481 0.00115 -0.00033 2 R2 0.00411 -0.00386 0.00000 0.00585 3 R3 0.00302 0.01370 0.00000 0.01391 4 R4 -0.05310 -0.01481 0.00111 0.01838 5 R5 0.00000 -0.00120 0.00000 0.01993 6 R6 0.58284 0.23398 0.00000 0.03991 7 R7 -0.00411 -0.00386 0.00000 0.04136 8 R8 -0.00302 0.01370 0.00000 0.05282 9 R9 -0.05310 -0.01481 0.00000 0.05325 10 R10 -0.00302 0.01370 -0.00110 0.05730 11 R11 -0.00411 -0.00386 0.00000 0.06218 12 R12 0.05310 -0.01481 0.00000 0.06434 13 R13 0.00000 -0.00120 0.00000 0.06636 14 R14 0.00302 0.01370 0.00000 0.06754 15 R15 0.00411 -0.00386 -0.00120 0.06830 16 R16 -0.58284 0.23398 0.00000 0.07865 17 A1 -0.04503 0.02120 -0.00083 0.07938 18 A2 -0.01578 0.02045 0.00000 0.08203 19 A3 -0.02163 0.02764 0.00000 0.08280 20 A4 0.00000 -0.01891 0.00000 0.08651 21 A5 -0.00673 -0.00512 0.00000 0.09870 22 A6 0.00673 -0.00512 -0.00028 0.09999 23 A7 -0.10972 -0.05791 0.00000 0.14868 24 A8 0.04503 0.02120 0.00000 0.14896 25 A9 0.01578 0.02045 0.00000 0.15998 26 A10 -0.04280 -0.03336 -0.00094 0.16207 27 A11 -0.00044 -0.03860 0.00000 0.19232 28 A12 0.02163 0.02764 -0.00089 0.25564 29 A13 -0.10972 -0.05791 0.00000 0.34436 30 A14 -0.00044 -0.03860 0.00000 0.34436 31 A15 -0.04280 -0.03336 0.00000 0.34436 32 A16 0.01578 0.02045 0.00000 0.34441 33 A17 0.04503 0.02120 0.00000 0.34441 34 A18 0.02163 0.02764 0.00000 0.34441 35 A19 0.00000 -0.01891 -0.00020 0.34444 36 A20 0.00673 -0.00512 0.00000 0.34598 37 A21 -0.00673 -0.00512 0.00470 0.36312 38 A22 -0.01578 0.02045 0.00000 0.38550 39 A23 -0.04503 0.02120 0.00000 0.40576 40 A24 -0.02163 0.02764 0.01056 0.40815 41 A25 0.10972 -0.05791 0.00000 0.42199 42 A26 0.04280 -0.03336 -0.01047 0.48906 43 A27 0.00044 -0.03860 0.000001000.00000 44 A28 0.10972 -0.05791 0.000001000.00000 45 A29 0.00044 -0.03860 0.000001000.00000 46 A30 0.04280 -0.03336 0.000001000.00000 47 D1 0.16505 0.05852 0.000001000.00000 48 D2 0.16363 0.14387 0.000001000.00000 49 D3 -0.00534 0.20472 0.000001000.00000 50 D4 -0.00676 0.29007 0.000001000.00000 51 D5 0.05596 -0.13078 0.000001000.00000 52 D6 0.16505 -0.05852 0.000001000.00000 53 D7 -0.00534 -0.20472 0.000001000.00000 54 D8 0.05454 -0.21613 0.000001000.00000 55 D9 0.16363 -0.14387 0.000001000.00000 56 D10 -0.00676 -0.29007 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00386 -0.00099 0.000001000.00000 59 D13 0.01266 0.01413 0.000001000.00000 60 D14 -0.01266 -0.01413 0.000001000.00000 61 D15 -0.01652 -0.01511 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00386 0.00099 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01652 0.01511 0.000001000.00000 66 D20 -0.05596 0.13078 0.000001000.00000 67 D21 -0.05454 0.21613 0.000001000.00000 68 D22 0.00534 0.20472 0.000001000.00000 69 D23 0.00676 0.29007 0.000001000.00000 70 D24 -0.16505 0.05852 0.000001000.00000 71 D25 -0.16363 0.14387 0.000001000.00000 72 D26 0.00534 -0.20472 0.000001000.00000 73 D27 -0.16505 -0.05852 0.000001000.00000 74 D28 0.00676 -0.29007 0.000001000.00000 75 D29 -0.16363 -0.14387 0.000001000.00000 76 D30 0.05596 0.13078 0.000001000.00000 77 D31 0.05454 0.21613 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00386 0.00099 0.000001000.00000 80 D34 0.01266 -0.01413 0.000001000.00000 81 D35 -0.01266 0.01413 0.000001000.00000 82 D36 -0.01652 0.01511 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00386 -0.00099 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01652 -0.01511 0.000001000.00000 87 D41 -0.05596 -0.13078 0.000001000.00000 88 D42 -0.05454 -0.21613 0.000001000.00000 RFO step: Lambda0=9.938597768D-04 Lambda=-6.82060156D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02633761 RMS(Int)= 0.00074590 Iteration 2 RMS(Cart)= 0.00078666 RMS(Int)= 0.00013328 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61576 -0.00174 0.00000 0.00307 0.00307 2.61883 R2 2.02875 0.00057 0.00000 0.00139 0.00139 2.03014 R3 2.01221 0.00748 0.00000 0.00188 0.00188 2.01409 R4 2.61576 -0.00174 0.00000 0.00307 0.00307 2.61883 R5 2.03529 -0.00072 0.00000 0.00005 0.00005 2.03534 R6 4.00883 0.00092 0.00000 -0.06387 -0.06387 3.94496 R7 2.02875 0.00057 0.00000 0.00139 0.00139 2.03014 R8 2.01221 0.00748 0.00000 0.00188 0.00188 2.01409 R9 2.61576 -0.00174 0.00000 0.00307 0.00307 2.61883 R10 2.01221 0.00748 0.00000 0.00188 0.00188 2.01409 R11 2.02875 0.00057 0.00000 0.00139 0.00139 2.03014 R12 2.61576 -0.00174 0.00000 0.00307 0.00307 2.61883 R13 2.03529 -0.00072 0.00000 0.00005 0.00005 2.03534 R14 2.01221 0.00748 0.00000 0.00188 0.00188 2.01409 R15 2.02875 0.00057 0.00000 0.00139 0.00139 2.03014 R16 4.00883 0.00092 0.00000 -0.06387 -0.06387 3.94496 A1 2.08812 -0.00027 0.00000 -0.00655 -0.00675 2.08136 A2 2.07469 -0.00007 0.00000 -0.00669 -0.00690 2.06779 A3 1.99356 0.00048 0.00000 -0.00529 -0.00551 1.98805 A4 2.11285 0.00119 0.00000 0.00789 0.00757 2.12041 A5 2.05336 -0.00059 0.00000 0.00132 0.00123 2.05459 A6 2.05336 -0.00059 0.00000 0.00132 0.00123 2.05459 A7 1.80946 -0.00010 0.00000 0.01652 0.01625 1.82571 A8 2.08812 -0.00027 0.00000 -0.00655 -0.00675 2.08136 A9 2.07469 -0.00007 0.00000 -0.00669 -0.00690 2.06779 A10 1.76226 0.00043 0.00000 0.00967 0.00984 1.77210 A11 1.60664 -0.00055 0.00000 0.00857 0.00869 1.61533 A12 1.99356 0.00048 0.00000 -0.00529 -0.00551 1.98805 A13 1.80946 -0.00010 0.00000 0.01652 0.01625 1.82571 A14 1.60664 -0.00055 0.00000 0.00857 0.00869 1.61533 A15 1.76226 0.00043 0.00000 0.00967 0.00984 1.77210 A16 2.07469 -0.00007 0.00000 -0.00669 -0.00690 2.06779 A17 2.08812 -0.00027 0.00000 -0.00655 -0.00675 2.08136 A18 1.99356 0.00048 0.00000 -0.00529 -0.00551 1.98805 A19 2.11285 0.00119 0.00000 0.00789 0.00757 2.12041 A20 2.05336 -0.00059 0.00000 0.00132 0.00123 2.05459 A21 2.05336 -0.00059 0.00000 0.00132 0.00123 2.05459 A22 2.07469 -0.00007 0.00000 -0.00669 -0.00690 2.06779 A23 2.08812 -0.00027 0.00000 -0.00655 -0.00675 2.08136 A24 1.99356 0.00048 0.00000 -0.00529 -0.00551 1.98805 A25 1.80946 -0.00010 0.00000 0.01652 0.01625 1.82571 A26 1.76226 0.00043 0.00000 0.00967 0.00984 1.77210 A27 1.60664 -0.00055 0.00000 0.00857 0.00869 1.61533 A28 1.80946 -0.00010 0.00000 0.01652 0.01625 1.82571 A29 1.60664 -0.00055 0.00000 0.00857 0.00869 1.61533 A30 1.76226 0.00043 0.00000 0.00967 0.00984 1.77210 D1 3.06882 -0.00011 0.00000 -0.01814 -0.01830 3.05052 D2 0.31161 -0.00001 0.00000 -0.04881 -0.04892 0.26269 D3 -0.62227 0.00029 0.00000 -0.05659 -0.05651 -0.67878 D4 2.90370 0.00040 0.00000 -0.08726 -0.08712 2.81658 D5 -1.12572 0.00045 0.00000 0.03870 0.03879 -1.08692 D6 -3.06882 0.00011 0.00000 0.01814 0.01830 -3.05052 D7 0.62227 -0.00029 0.00000 0.05659 0.05651 0.67878 D8 1.63150 0.00034 0.00000 0.06937 0.06941 1.70091 D9 -0.31161 0.00001 0.00000 0.04881 0.04892 -0.26269 D10 -2.90370 -0.00040 0.00000 0.08726 0.08712 -2.81658 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10130 -0.00026 0.00000 -0.00135 -0.00134 2.09995 D13 -2.17197 0.00016 0.00000 -0.00354 -0.00359 -2.17557 D14 2.17197 -0.00016 0.00000 0.00354 0.00359 2.17557 D15 -2.00991 -0.00042 0.00000 0.00219 0.00225 -2.00767 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10130 0.00026 0.00000 0.00135 0.00134 -2.09995 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.00991 0.00042 0.00000 -0.00219 -0.00225 2.00767 D20 1.12572 -0.00045 0.00000 -0.03870 -0.03879 1.08692 D21 -1.63150 -0.00034 0.00000 -0.06937 -0.06941 -1.70091 D22 -0.62227 0.00029 0.00000 -0.05659 -0.05651 -0.67878 D23 2.90370 0.00040 0.00000 -0.08726 -0.08712 2.81658 D24 3.06882 -0.00011 0.00000 -0.01814 -0.01830 3.05052 D25 0.31161 -0.00001 0.00000 -0.04881 -0.04892 0.26269 D26 0.62227 -0.00029 0.00000 0.05659 0.05651 0.67878 D27 -3.06882 0.00011 0.00000 0.01814 0.01830 -3.05052 D28 -2.90370 -0.00040 0.00000 0.08726 0.08712 -2.81658 D29 -0.31161 0.00001 0.00000 0.04881 0.04892 -0.26269 D30 1.12572 -0.00045 0.00000 -0.03870 -0.03879 1.08692 D31 -1.63150 -0.00034 0.00000 -0.06937 -0.06941 -1.70091 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10130 0.00026 0.00000 0.00135 0.00134 -2.09995 D34 2.17197 -0.00016 0.00000 0.00354 0.00359 2.17557 D35 -2.17197 0.00016 0.00000 -0.00354 -0.00359 -2.17557 D36 2.00991 0.00042 0.00000 -0.00219 -0.00225 2.00767 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10130 -0.00026 0.00000 -0.00135 -0.00134 2.09995 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.00991 -0.00042 0.00000 0.00219 0.00225 -2.00767 D41 -1.12572 0.00045 0.00000 0.03870 0.03879 -1.08692 D42 1.63150 0.00034 0.00000 0.06937 0.06941 1.70091 Item Value Threshold Converged? Maximum Force 0.007484 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.144163 0.001800 NO RMS Displacement 0.026338 0.001200 NO Predicted change in Energy= 1.336464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082799 -0.597801 0.228034 2 6 0 0.112884 0.339087 1.230261 3 6 0 1.191591 0.257946 2.096469 4 6 0 0.918887 -1.547069 3.109170 5 6 0 -0.251118 -2.070224 2.582002 6 6 0 -0.355503 -2.402816 1.240735 7 1 0 -0.974705 -0.549520 -0.368874 8 1 0 -0.735528 0.925731 1.540246 9 1 0 -1.163809 -1.909040 3.130692 10 1 0 0.483601 -2.853041 0.762031 11 1 0 -1.303528 -2.725984 0.852229 12 1 0 0.768701 -0.965975 -0.296705 13 1 0 1.263245 0.953253 2.912275 14 1 0 2.134784 -0.048657 1.706163 15 1 0 1.849684 -1.935723 2.764899 16 1 0 0.934422 -1.223211 4.133378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385825 0.000000 3 C 2.418144 1.385825 0.000000 4 C 3.194594 2.781641 2.087585 0.000000 5 C 2.781641 2.786482 2.781641 1.385825 0.000000 6 C 2.087585 2.781641 3.194594 2.418144 1.385825 7 H 1.074303 2.128310 3.379757 4.083821 3.397615 8 H 2.114027 1.077054 2.114027 3.363533 3.208685 9 H 3.363533 3.208685 3.363533 2.114027 1.077054 10 H 2.385806 3.247515 3.458354 2.721047 2.113033 11 H 2.531593 3.397615 4.083821 3.379757 2.128310 12 H 1.065812 2.113033 2.721047 3.458354 3.247515 13 H 3.379757 2.128310 1.074303 2.531593 3.397615 14 H 2.721047 2.113033 1.065812 2.385806 3.247515 15 H 3.458354 3.247515 2.385806 1.065812 2.113033 16 H 4.083821 3.397615 2.531593 1.074303 2.128310 6 7 8 9 10 6 C 0.000000 7 H 2.531593 0.000000 8 H 3.363533 2.424523 0.000000 9 H 2.114027 3.759125 3.278547 0.000000 10 H 1.065812 2.951579 4.046111 3.035729 0.000000 11 H 1.074303 2.517184 3.759125 2.424523 1.793909 12 H 2.385806 1.793909 3.035729 4.046111 2.182481 13 H 4.083821 4.246491 2.424523 3.759125 4.440639 14 H 3.458354 3.771679 3.035729 4.046111 3.388563 15 H 2.721047 4.440639 4.046111 3.035729 2.592129 16 H 3.379757 4.936487 3.759125 2.424523 3.771679 11 12 13 14 15 11 H 0.000000 12 H 2.951579 0.000000 13 H 4.936487 3.771679 0.000000 14 H 4.440639 2.592129 1.793909 0.000000 15 H 3.771679 3.388563 2.951579 2.182481 0.000000 16 H 4.246491 4.440639 2.517184 2.951579 1.793909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209072 1.043792 0.175245 2 6 0 0.000000 1.393241 -0.404876 3 6 0 -1.209072 1.043792 0.175245 4 6 0 -1.209072 -1.043792 0.175245 5 6 0 0.000000 -1.393241 -0.404876 6 6 0 1.209072 -1.043792 0.175245 7 1 0 2.123246 1.258592 -0.346555 8 1 0 0.000000 1.639274 -1.453453 9 1 0 0.000000 -1.639274 -1.453453 10 1 0 1.296065 -1.091240 1.236441 11 1 0 2.123246 -1.258592 -0.346555 12 1 0 1.296065 1.091240 1.236441 13 1 0 -2.123246 1.258592 -0.346555 14 1 0 -1.296065 1.091240 1.236441 15 1 0 -1.296065 -1.091240 1.236441 16 1 0 -2.123246 -1.258592 -0.346555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356781 3.8346061 2.3997063 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.5641392807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.601523029 A.U. after 10 cycles Convg = 0.3039D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003684270 0.006713145 0.001845992 2 6 0.000115468 0.002194743 -0.001083953 3 6 -0.005645156 0.005396419 -0.001028943 4 6 -0.006801944 -0.002260316 0.003266860 5 6 -0.000521643 -0.002022266 0.001281995 6 6 -0.004841058 -0.000943590 0.006141795 7 1 -0.000298292 0.000869832 0.000003382 8 1 -0.000786187 -0.003257016 0.002027949 9 1 0.000233422 0.003491740 -0.001758433 10 1 0.006221545 -0.000907350 -0.003768423 11 1 -0.000484177 -0.000360532 0.000693676 12 1 0.005736568 -0.004117391 -0.001967434 13 1 -0.000459801 0.000761380 -0.000233413 14 1 0.005688116 -0.004149927 -0.002038471 15 1 0.006173093 -0.000939885 -0.003839461 16 1 -0.000645685 -0.000468984 0.000456882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801944 RMS 0.003257010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006974019 RMS 0.001705151 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 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00587 0.01353 0.01628 0.01763 0.01964 Eigenvalues --- 0.03957 0.04156 0.05300 0.05300 0.05690 Eigenvalues --- 0.06155 0.06458 0.06760 0.06787 0.06802 Eigenvalues --- 0.07872 0.07994 0.08250 0.08326 0.08704 Eigenvalues --- 0.10036 0.10094 0.15035 0.15061 0.16248 Eigenvalues --- 0.16443 0.19406 0.25482 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34449 Eigenvalues --- 0.34598 0.36381 0.38520 0.40627 0.40948 Eigenvalues --- 0.42147 0.493441000.000001000.000001000.00000 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 0.00295 0.00000 0.00000 -0.00295 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00295 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00295 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01063 0.00900 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00426 -0.00426 -0.00846 0.01063 -0.00900 A10 A11 A12 A13 A14 1 -0.00983 0.01328 0.00119 0.00846 -0.01328 A15 A16 A17 A18 A19 1 0.00983 0.00900 -0.01063 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00426 -0.00426 -0.00900 0.01063 0.00119 A25 A26 A27 A28 A29 1 0.00846 0.00983 -0.01328 -0.00846 0.01328 A30 D1 D2 D3 D4 1 -0.00983 -0.08475 -0.08392 -0.09024 -0.08941 D5 D6 D7 D8 D9 1 -0.09767 -0.08475 -0.09024 -0.09684 -0.08392 D10 D11 D12 D13 D14 1 -0.08941 0.20378 0.21063 0.20755 0.20755 D15 D16 D17 D18 D19 1 0.21440 0.21133 0.21063 0.21748 0.21440 D20 D21 D22 D23 D24 1 -0.09767 -0.09684 -0.09024 -0.08941 -0.08475 D25 D26 D27 D28 D29 1 -0.08392 -0.09024 -0.08475 -0.08941 -0.08392 D30 D31 D32 D33 D34 1 -0.09767 -0.09684 0.20378 0.21063 0.20755 D35 D36 D37 D38 D39 1 0.20755 0.21440 0.21133 0.21063 0.21748 D40 D41 D42 1 0.21440 -0.09767 -0.09684 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05284 0.00295 0.00000 0.00587 2 R2 0.00411 0.00000 0.00000 0.01353 3 R3 0.00302 0.00000 0.00528 0.01628 4 R4 -0.05284 -0.00295 0.00189 0.01763 5 R5 0.00000 0.00000 0.00000 0.01964 6 R6 0.58385 0.00000 0.00000 0.03957 7 R7 -0.00411 0.00000 0.00000 0.04156 8 R8 -0.00302 0.00000 0.00000 0.05300 9 R9 -0.05284 0.00295 0.00000 0.05300 10 R10 -0.00302 0.00000 -0.00152 0.05690 11 R11 -0.00411 0.00000 0.00000 0.06155 12 R12 0.05284 -0.00295 0.00000 0.06458 13 R13 0.00000 0.00000 -0.00082 0.06760 14 R14 0.00302 0.00000 0.00000 0.06787 15 R15 0.00411 0.00000 0.00000 0.06802 16 R16 -0.58385 0.00000 0.00000 0.07872 17 A1 -0.04764 -0.01063 0.00075 0.07994 18 A2 -0.01793 0.00900 0.00000 0.08250 19 A3 -0.02309 -0.00119 0.00000 0.08326 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00651 0.00426 0.00000 0.10036 22 A6 0.00651 -0.00426 -0.00013 0.10094 23 A7 -0.10994 -0.00846 0.00000 0.15035 24 A8 0.04764 0.01063 0.00000 0.15061 25 A9 0.01793 -0.00900 0.00000 0.16248 26 A10 -0.04390 -0.00983 0.00187 0.16443 27 A11 -0.00005 0.01328 0.00000 0.19406 28 A12 0.02309 0.00119 -0.00274 0.25482 29 A13 -0.10994 0.00846 0.00000 0.34436 30 A14 -0.00005 -0.01328 0.00000 0.34436 31 A15 -0.04390 0.00983 0.00000 0.34436 32 A16 0.01793 0.00900 0.00000 0.34441 33 A17 0.04764 -0.01063 0.00000 0.34441 34 A18 0.02309 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00058 0.34449 36 A20 0.00651 0.00426 0.00000 0.34598 37 A21 -0.00651 -0.00426 0.00462 0.36381 38 A22 -0.01793 -0.00900 0.00000 0.38520 39 A23 -0.04764 0.01063 0.00000 0.40627 40 A24 -0.02309 0.00119 0.00907 0.40948 41 A25 0.10994 0.00846 0.00000 0.42147 42 A26 0.04390 0.00983 -0.01029 0.49344 43 A27 0.00005 -0.01328 0.000001000.00000 44 A28 0.10994 -0.00846 0.000001000.00000 45 A29 0.00005 0.01328 0.000001000.00000 46 A30 0.04390 -0.00983 0.000001000.00000 47 D1 0.16369 -0.08475 0.000001000.00000 48 D2 0.16243 -0.08392 0.000001000.00000 49 D3 -0.00530 -0.09024 0.000001000.00000 50 D4 -0.00657 -0.08941 0.000001000.00000 51 D5 0.05451 -0.09767 0.000001000.00000 52 D6 0.16369 -0.08475 0.000001000.00000 53 D7 -0.00530 -0.09024 0.000001000.00000 54 D8 0.05325 -0.09684 0.000001000.00000 55 D9 0.16243 -0.08392 0.000001000.00000 56 D10 -0.00657 -0.08941 0.000001000.00000 57 D11 0.00000 0.20378 0.000001000.00000 58 D12 -0.00356 0.21063 0.000001000.00000 59 D13 0.01388 0.20755 0.000001000.00000 60 D14 -0.01388 0.20755 0.000001000.00000 61 D15 -0.01744 0.21440 0.000001000.00000 62 D16 0.00000 0.21133 0.000001000.00000 63 D17 0.00356 0.21063 0.000001000.00000 64 D18 0.00000 0.21748 0.000001000.00000 65 D19 0.01744 0.21440 0.000001000.00000 66 D20 -0.05451 -0.09767 0.000001000.00000 67 D21 -0.05325 -0.09684 0.000001000.00000 68 D22 0.00530 -0.09024 0.000001000.00000 69 D23 0.00657 -0.08941 0.000001000.00000 70 D24 -0.16369 -0.08475 0.000001000.00000 71 D25 -0.16243 -0.08392 0.000001000.00000 72 D26 0.00530 -0.09024 0.000001000.00000 73 D27 -0.16369 -0.08475 0.000001000.00000 74 D28 0.00657 -0.08941 0.000001000.00000 75 D29 -0.16243 -0.08392 0.000001000.00000 76 D30 0.05451 -0.09767 0.000001000.00000 77 D31 0.05325 -0.09684 0.000001000.00000 78 D32 0.00000 0.20378 0.000001000.00000 79 D33 -0.00356 0.21063 0.000001000.00000 80 D34 0.01388 0.20755 0.000001000.00000 81 D35 -0.01388 0.20755 0.000001000.00000 82 D36 -0.01744 0.21440 0.000001000.00000 83 D37 0.00000 0.21133 0.000001000.00000 84 D38 0.00356 0.21063 0.000001000.00000 85 D39 0.00000 0.21748 0.000001000.00000 86 D40 0.01744 0.21440 0.000001000.00000 87 D41 -0.05451 -0.09767 0.000001000.00000 88 D42 -0.05325 -0.09684 0.000001000.00000 RFO step: Lambda0=5.866047314D-03 Lambda=-2.26126351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.02363867 RMS(Int)= 0.00055282 Iteration 2 RMS(Cart)= 0.00066412 RMS(Int)= 0.00016586 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61883 -0.00186 0.00000 -0.00694 -0.00649 2.61234 R2 2.03014 0.00028 0.00000 -0.00071 -0.00071 2.02943 R3 2.01409 0.00697 0.00000 0.01510 0.01144 2.02553 R4 2.61883 -0.00186 0.00000 -0.00688 -0.00649 2.61234 R5 2.03534 -0.00057 0.00000 -0.00094 -0.00094 2.03440 R6 3.94496 0.00255 0.00000 0.08118 0.08070 4.02566 R7 2.03014 0.00028 0.00000 -0.00071 -0.00071 2.02943 R8 2.01409 0.00697 0.00000 0.01510 0.01144 2.02553 R9 2.61883 -0.00186 0.00000 -0.00694 -0.00649 2.61234 R10 2.01409 0.00697 0.00000 0.01510 0.01144 2.02553 R11 2.03014 0.00028 0.00000 -0.00071 -0.00071 2.02943 R12 2.61883 -0.00186 0.00000 -0.00688 -0.00649 2.61234 R13 2.03534 -0.00057 0.00000 -0.00094 -0.00094 2.03440 R14 2.01409 0.00697 0.00000 0.01510 0.01144 2.02553 R15 2.03014 0.00028 0.00000 -0.00071 -0.00071 2.02943 R16 3.94496 0.00255 0.00000 0.08118 0.08070 4.02566 A1 2.08136 -0.00048 0.00000 0.00660 0.00636 2.08773 A2 2.06779 0.00041 0.00000 0.00549 0.00726 2.07505 A3 1.98805 0.00049 0.00000 0.01431 0.01069 1.99874 A4 2.12041 -0.00076 0.00000 -0.00087 -0.00239 2.11803 A5 2.05459 0.00026 0.00000 -0.00188 -0.00109 2.05350 A6 2.05459 0.00026 0.00000 -0.00179 -0.00109 2.05350 A7 1.82571 0.00015 0.00000 -0.01817 -0.01842 1.80729 A8 2.08136 -0.00048 0.00000 0.00638 0.00636 2.08773 A9 2.06779 0.00041 0.00000 0.00568 0.00726 2.07505 A10 1.77210 0.00012 0.00000 -0.01067 -0.01006 1.76204 A11 1.61533 -0.00099 0.00000 -0.01731 -0.01603 1.59930 A12 1.98805 0.00049 0.00000 0.01429 0.01069 1.99874 A13 1.82571 0.00015 0.00000 -0.01835 -0.01842 1.80729 A14 1.61533 -0.00099 0.00000 -0.01703 -0.01603 1.59930 A15 1.77210 0.00012 0.00000 -0.01088 -0.01006 1.76204 A16 2.06779 0.00041 0.00000 0.00549 0.00726 2.07505 A17 2.08136 -0.00048 0.00000 0.00660 0.00636 2.08773 A18 1.98805 0.00049 0.00000 0.01431 0.01069 1.99874 A19 2.12041 -0.00076 0.00000 -0.00087 -0.00239 2.11803 A20 2.05459 0.00026 0.00000 -0.00188 -0.00109 2.05350 A21 2.05459 0.00026 0.00000 -0.00179 -0.00109 2.05350 A22 2.06779 0.00041 0.00000 0.00568 0.00726 2.07505 A23 2.08136 -0.00048 0.00000 0.00638 0.00636 2.08773 A24 1.98805 0.00049 0.00000 0.01429 0.01069 1.99874 A25 1.82571 0.00015 0.00000 -0.01835 -0.01842 1.80729 A26 1.77210 0.00012 0.00000 -0.01088 -0.01006 1.76204 A27 1.61533 -0.00099 0.00000 -0.01703 -0.01603 1.59930 A28 1.82571 0.00015 0.00000 -0.01817 -0.01842 1.80729 A29 1.61533 -0.00099 0.00000 -0.01731 -0.01603 1.59930 A30 1.77210 0.00012 0.00000 -0.01067 -0.01006 1.76204 D1 3.05052 0.00016 0.00000 0.01751 0.01795 3.06847 D2 0.26269 0.00089 0.00000 0.03235 0.03238 0.29507 D3 -0.67878 0.00109 0.00000 0.07031 0.06809 -0.61069 D4 2.81658 0.00181 0.00000 0.08515 0.08252 2.89910 D5 -1.08692 -0.00015 0.00000 -0.03884 -0.04043 -1.12735 D6 -3.05052 -0.00016 0.00000 -0.01573 -0.01795 -3.06847 D7 0.67878 -0.00109 0.00000 -0.06842 -0.06809 0.61069 D8 1.70091 -0.00088 0.00000 -0.05369 -0.05486 1.64604 D9 -0.26269 -0.00089 0.00000 -0.03059 -0.03238 -0.29507 D10 -2.81658 -0.00181 0.00000 -0.08327 -0.08252 -2.89910 D11 0.00000 0.00000 0.00000 -0.00214 0.00000 0.00000 D12 2.09995 0.00014 0.00000 -0.00568 -0.00086 2.09909 D13 -2.17557 0.00042 0.00000 0.00331 0.00499 -2.17058 D14 2.17557 -0.00042 0.00000 -0.00767 -0.00499 2.17058 D15 -2.00767 -0.00028 0.00000 -0.01121 -0.00585 -2.01352 D16 0.00000 0.00000 0.00000 -0.00222 0.00000 0.00000 D17 -2.09995 -0.00014 0.00000 0.00126 0.00086 -2.09909 D18 0.00000 0.00000 0.00000 -0.00228 0.00000 0.00000 D19 2.00767 0.00028 0.00000 0.00671 0.00585 2.01352 D20 1.08692 0.00015 0.00000 0.04089 0.04043 1.12735 D21 -1.70091 0.00088 0.00000 0.05573 0.05486 -1.64604 D22 -0.67878 0.00109 0.00000 0.07031 0.06809 -0.61069 D23 2.81658 0.00181 0.00000 0.08515 0.08252 2.89910 D24 3.05052 0.00016 0.00000 0.01751 0.01795 3.06847 D25 0.26269 0.00089 0.00000 0.03235 0.03238 0.29507 D26 0.67878 -0.00109 0.00000 -0.06842 -0.06809 0.61069 D27 -3.05052 -0.00016 0.00000 -0.01573 -0.01795 -3.06847 D28 -2.81658 -0.00181 0.00000 -0.08327 -0.08252 -2.89910 D29 -0.26269 -0.00089 0.00000 -0.03059 -0.03238 -0.29507 D30 1.08692 0.00015 0.00000 0.04089 0.04043 1.12735 D31 -1.70091 0.00088 0.00000 0.05573 0.05486 -1.64604 D32 0.00000 0.00000 0.00000 -0.00214 0.00000 0.00000 D33 -2.09995 -0.00014 0.00000 0.00126 0.00086 -2.09909 D34 2.17557 -0.00042 0.00000 -0.00767 -0.00499 2.17058 D35 -2.17557 0.00042 0.00000 0.00331 0.00499 -2.17058 D36 2.00767 0.00028 0.00000 0.00671 0.00585 2.01352 D37 0.00000 0.00000 0.00000 -0.00222 0.00000 0.00000 D38 2.09995 0.00014 0.00000 -0.00568 -0.00086 2.09909 D39 0.00000 0.00000 0.00000 -0.00228 0.00000 0.00000 D40 -2.00767 -0.00028 0.00000 -0.01121 -0.00585 -2.01352 D41 -1.08692 -0.00015 0.00000 -0.03884 -0.04043 -1.12735 D42 1.70091 -0.00088 0.00000 -0.05369 -0.05486 1.64604 Item Value Threshold Converged? Maximum Force 0.006974 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.119557 0.001800 NO RMS Displacement 0.023436 0.001200 NO Predicted change in Energy=-1.210464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075874 -0.578899 0.219575 2 6 0 0.102388 0.339666 1.237154 3 6 0 1.194508 0.274156 2.082133 4 6 0 0.916226 -1.567781 3.115550 5 6 0 -0.260512 -2.062357 2.584806 6 6 0 -0.354156 -2.420837 1.252992 7 1 0 -0.967773 -0.543078 -0.377544 8 1 0 -0.763553 0.879223 1.580662 9 1 0 -1.175248 -1.845773 3.109518 10 1 0 0.499863 -2.854913 0.772239 11 1 0 -1.299387 -2.738013 0.853922 12 1 0 0.786124 -0.960158 -0.290811 13 1 0 1.270984 0.960237 2.904789 14 1 0 2.135558 -0.054019 1.687649 15 1 0 1.849297 -1.948775 2.750699 16 1 0 0.939371 -1.234698 4.136255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382392 0.000000 3 C 2.410539 1.382392 0.000000 4 C 3.216959 2.798046 2.130288 0.000000 5 C 2.798046 2.778054 2.798046 1.382392 0.000000 6 C 2.130288 2.798046 3.216959 2.410539 1.382392 7 H 1.073927 2.128786 3.375403 4.098924 3.403520 8 H 2.109877 1.076556 2.109877 3.341462 3.148690 9 H 3.341462 3.148690 3.341462 2.109877 1.076556 10 H 2.411877 3.252610 3.462576 2.705767 2.119367 11 H 2.561475 3.403520 4.098924 3.375403 2.128786 12 H 1.071864 2.119367 2.705767 3.462576 3.252610 13 H 3.375403 2.128786 1.073927 2.561475 3.403520 14 H 2.705767 2.119367 1.071864 2.411877 3.252610 15 H 3.462576 3.252610 2.411877 1.071864 2.119367 16 H 4.098924 3.403520 2.561475 1.073927 2.128786 6 7 8 9 10 6 C 0.000000 7 H 2.561475 0.000000 8 H 3.341462 2.428830 0.000000 9 H 2.109877 3.728225 3.151586 0.000000 10 H 1.071864 2.969939 4.024119 3.047496 0.000000 11 H 1.073927 2.538546 3.728225 2.428830 1.804892 12 H 2.411877 1.804892 3.047496 4.024119 2.191374 13 H 4.098924 4.248023 2.428830 3.728225 4.438217 14 H 3.462576 3.759637 3.047496 4.024119 3.370235 15 H 2.705767 4.438217 4.024119 3.047496 2.560540 16 H 3.375403 4.948728 3.728225 2.428830 3.759637 11 12 13 14 15 11 H 0.000000 12 H 2.969939 0.000000 13 H 4.948728 3.759637 0.000000 14 H 4.438217 2.560540 1.804892 0.000000 15 H 3.759637 3.370235 2.969939 2.191374 0.000000 16 H 4.248023 4.438217 2.538546 2.969939 1.804892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205269 1.065144 0.179073 2 6 0 0.000000 1.389027 -0.415429 3 6 0 -1.205269 1.065144 0.179073 4 6 0 -1.205269 -1.065144 0.179073 5 6 0 0.000000 -1.389027 -0.415429 6 6 0 1.205269 -1.065144 0.179073 7 1 0 2.124011 1.269273 -0.338192 8 1 0 0.000000 1.575793 -1.475661 9 1 0 0.000000 -1.575793 -1.475661 10 1 0 1.280270 -1.095687 1.247873 11 1 0 2.124011 -1.269273 -0.338192 12 1 0 1.280270 1.095687 1.247873 13 1 0 -2.124011 1.269273 -0.338192 14 1 0 -1.280270 1.095687 1.247873 15 1 0 -1.280270 -1.095687 1.247873 16 1 0 -2.124011 -1.269273 -0.338192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396215 3.7741392 2.3880829 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.0439451587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602743889 A.U. after 10 cycles Convg = 0.3827D-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 -0.002025861 0.001500074 0.000682240 2 6 0.001289902 -0.000015488 -0.000872701 3 6 -0.002015691 0.001506903 0.000697151 4 6 -0.002198948 0.000293934 0.001377685 5 6 0.001138772 -0.001015815 -0.000311468 6 6 -0.002209117 0.000287105 0.001362775 7 1 -0.000090493 0.000315816 -0.000089567 8 1 0.000050193 -0.000732039 0.000301040 9 1 0.000252001 0.000603716 -0.000448384 10 1 0.001688040 -0.000396984 -0.000721282 11 1 -0.000170098 -0.000211091 0.000206054 12 1 0.001628691 -0.000789808 -0.000500888 13 1 -0.000085081 0.000319450 -0.000081633 14 1 0.001426514 -0.000925569 -0.000797308 15 1 0.001485863 -0.000532745 -0.001017701 16 1 -0.000164687 -0.000207457 0.000213987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209117 RMS 0.000999601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001829240 RMS 0.000473332 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00584 0.01394 0.01625 0.01893 0.01979 Eigenvalues --- 0.04000 0.04102 0.05269 0.05338 0.05737 Eigenvalues --- 0.06250 0.06421 0.06614 0.06742 0.06851 Eigenvalues --- 0.07859 0.07884 0.08198 0.08285 0.08671 Eigenvalues --- 0.09847 0.09959 0.14960 0.14983 0.15957 Eigenvalues --- 0.16171 0.19239 0.24356 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34450 Eigenvalues --- 0.34598 0.36157 0.38568 0.40591 0.41009 Eigenvalues --- 0.42208 0.483121000.000001000.000001000.00000 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 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00932 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00441 -0.00441 -0.00882 0.01087 -0.00932 A10 A11 A12 A13 A14 1 -0.01009 0.01354 0.00119 0.00882 -0.01354 A15 A16 A17 A18 A19 1 0.01009 0.00932 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00441 -0.00441 -0.00932 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00882 0.01009 -0.01354 -0.00882 0.01354 A30 D1 D2 D3 D4 1 -0.01009 -0.08374 -0.08285 -0.08963 -0.08874 D5 D6 D7 D8 D9 1 -0.09731 -0.08374 -0.08963 -0.09642 -0.08285 D10 D11 D12 D13 D14 1 -0.08874 0.20360 0.21085 0.20779 0.20779 D15 D16 D17 D18 D19 1 0.21504 0.21198 0.21085 0.21810 0.21504 D20 D21 D22 D23 D24 1 -0.09731 -0.09642 -0.08963 -0.08874 -0.08374 D25 D26 D27 D28 D29 1 -0.08285 -0.08963 -0.08374 -0.08874 -0.08285 D30 D31 D32 D33 D34 1 -0.09731 -0.09642 0.20360 0.21085 0.20779 D35 D36 D37 D38 D39 1 0.20779 0.21504 0.21198 0.21085 0.21810 D40 D41 D42 1 0.21504 -0.09731 -0.09642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00302 0.00000 0.00584 2 R2 0.00411 0.00000 0.00000 0.01394 3 R3 0.00302 0.00000 0.00085 0.01625 4 R4 -0.05310 -0.00302 0.00024 0.01893 5 R5 0.00000 0.00000 0.00000 0.01979 6 R6 0.58291 0.00000 0.00000 0.04000 7 R7 -0.00411 0.00000 0.00000 0.04102 8 R8 -0.00302 0.00000 0.00000 0.05269 9 R9 -0.05310 0.00302 0.00000 0.05338 10 R10 -0.00302 0.00000 -0.00057 0.05737 11 R11 -0.00411 0.00000 0.00000 0.06250 12 R12 0.05310 -0.00302 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06614 14 R14 0.00302 0.00000 0.00000 0.06742 15 R15 0.00411 0.00000 -0.00061 0.06851 16 R16 -0.58291 0.00000 0.00000 0.07859 17 A1 -0.04464 -0.01087 -0.00039 0.07884 18 A2 -0.01496 0.00932 0.00000 0.08198 19 A3 -0.02120 -0.00119 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08671 21 A5 -0.00681 0.00441 0.00000 0.09847 22 A6 0.00681 -0.00441 0.00010 0.09959 23 A7 -0.10986 -0.00882 0.00000 0.14960 24 A8 0.04464 0.01087 0.00000 0.14983 25 A9 0.01496 -0.00932 0.00000 0.15957 26 A10 -0.04290 -0.01009 -0.00016 0.16171 27 A11 -0.00031 0.01354 0.00000 0.19239 28 A12 0.02120 0.00119 0.00105 0.24356 29 A13 -0.10986 0.00882 0.00000 0.34436 30 A14 -0.00031 -0.01354 0.00000 0.34436 31 A15 -0.04290 0.01009 0.00000 0.34436 32 A16 0.01496 0.00932 0.00000 0.34441 33 A17 0.04464 -0.01087 0.00000 0.34441 34 A18 0.02120 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00004 0.34450 36 A20 0.00681 0.00441 0.00000 0.34598 37 A21 -0.00681 -0.00441 0.00050 0.36157 38 A22 -0.01496 -0.00932 0.00000 0.38568 39 A23 -0.04464 0.01087 0.00000 0.40591 40 A24 -0.02120 0.00119 0.00273 0.41009 41 A25 0.10986 0.00882 0.00000 0.42208 42 A26 0.04290 0.01009 -0.00304 0.48312 43 A27 0.00031 -0.01354 0.000001000.00000 44 A28 0.10986 -0.00882 0.000001000.00000 45 A29 0.00031 0.01354 0.000001000.00000 46 A30 0.04290 -0.01009 0.000001000.00000 47 D1 0.16509 -0.08374 0.000001000.00000 48 D2 0.16371 -0.08285 0.000001000.00000 49 D3 -0.00553 -0.08963 0.000001000.00000 50 D4 -0.00690 -0.08874 0.000001000.00000 51 D5 0.05574 -0.09731 0.000001000.00000 52 D6 0.16509 -0.08374 0.000001000.00000 53 D7 -0.00553 -0.08963 0.000001000.00000 54 D8 0.05436 -0.09642 0.000001000.00000 55 D9 0.16371 -0.08285 0.000001000.00000 56 D10 -0.00690 -0.08874 0.000001000.00000 57 D11 0.00000 0.20360 0.000001000.00000 58 D12 -0.00356 0.21085 0.000001000.00000 59 D13 0.01282 0.20779 0.000001000.00000 60 D14 -0.01282 0.20779 0.000001000.00000 61 D15 -0.01639 0.21504 0.000001000.00000 62 D16 0.00000 0.21198 0.000001000.00000 63 D17 0.00356 0.21085 0.000001000.00000 64 D18 0.00000 0.21810 0.000001000.00000 65 D19 0.01639 0.21504 0.000001000.00000 66 D20 -0.05574 -0.09731 0.000001000.00000 67 D21 -0.05436 -0.09642 0.000001000.00000 68 D22 0.00553 -0.08963 0.000001000.00000 69 D23 0.00690 -0.08874 0.000001000.00000 70 D24 -0.16509 -0.08374 0.000001000.00000 71 D25 -0.16371 -0.08285 0.000001000.00000 72 D26 0.00553 -0.08963 0.000001000.00000 73 D27 -0.16509 -0.08374 0.000001000.00000 74 D28 0.00690 -0.08874 0.000001000.00000 75 D29 -0.16371 -0.08285 0.000001000.00000 76 D30 0.05574 -0.09731 0.000001000.00000 77 D31 0.05436 -0.09642 0.000001000.00000 78 D32 0.00000 0.20360 0.000001000.00000 79 D33 -0.00356 0.21085 0.000001000.00000 80 D34 0.01282 0.20779 0.000001000.00000 81 D35 -0.01282 0.20779 0.000001000.00000 82 D36 -0.01639 0.21504 0.000001000.00000 83 D37 0.00000 0.21198 0.000001000.00000 84 D38 0.00356 0.21085 0.000001000.00000 85 D39 0.00000 0.21810 0.000001000.00000 86 D40 0.01639 0.21504 0.000001000.00000 87 D41 -0.05574 -0.09731 0.000001000.00000 88 D42 -0.05436 -0.09642 0.000001000.00000 RFO step: Lambda0=5.841571343D-03 Lambda=-1.02635805D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401534 RMS(Int)= 0.00001927 Iteration 2 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61234 -0.00053 0.00000 -0.00188 -0.00165 2.61069 R2 2.02943 0.00014 0.00000 -0.00014 -0.00014 2.02929 R3 2.02553 0.00183 0.00000 0.00393 0.00214 2.02767 R4 2.61234 -0.00053 0.00000 -0.00185 -0.00165 2.61069 R5 2.03440 -0.00031 0.00000 -0.00026 -0.00026 2.03414 R6 4.02566 0.00068 0.00000 0.01837 0.01813 4.04379 R7 2.02943 0.00014 0.00000 -0.00014 -0.00014 2.02929 R8 2.02553 0.00183 0.00000 0.00393 0.00214 2.02767 R9 2.61234 -0.00053 0.00000 -0.00188 -0.00165 2.61069 R10 2.02553 0.00183 0.00000 0.00393 0.00214 2.02767 R11 2.02943 0.00014 0.00000 -0.00014 -0.00014 2.02929 R12 2.61234 -0.00053 0.00000 -0.00185 -0.00165 2.61069 R13 2.03440 -0.00031 0.00000 -0.00026 -0.00026 2.03414 R14 2.02553 0.00183 0.00000 0.00393 0.00214 2.02767 R15 2.02943 0.00014 0.00000 -0.00014 -0.00014 2.02929 R16 4.02566 0.00068 0.00000 0.01837 0.01813 4.04379 A1 2.08773 -0.00007 0.00000 0.00135 0.00139 2.08911 A2 2.07505 -0.00008 0.00000 -0.00114 -0.00008 2.07497 A3 1.99874 0.00015 0.00000 0.00453 0.00294 2.00169 A4 2.11803 0.00086 0.00000 0.00510 0.00444 2.12247 A5 2.05350 -0.00046 0.00000 -0.00271 -0.00234 2.05117 A6 2.05350 -0.00046 0.00000 -0.00267 -0.00234 2.05117 A7 1.80729 -0.00012 0.00000 -0.00396 -0.00397 1.80331 A8 2.08773 -0.00007 0.00000 0.00124 0.00139 2.08911 A9 2.07505 -0.00008 0.00000 -0.00104 -0.00008 2.07497 A10 1.76204 0.00029 0.00000 -0.00072 -0.00050 1.76154 A11 1.59930 -0.00016 0.00000 -0.00432 -0.00374 1.59555 A12 1.99874 0.00015 0.00000 0.00452 0.00294 2.00169 A13 1.80729 -0.00012 0.00000 -0.00405 -0.00397 1.80331 A14 1.59930 -0.00016 0.00000 -0.00418 -0.00374 1.59555 A15 1.76204 0.00029 0.00000 -0.00082 -0.00050 1.76154 A16 2.07505 -0.00008 0.00000 -0.00114 -0.00008 2.07497 A17 2.08773 -0.00007 0.00000 0.00135 0.00139 2.08911 A18 1.99874 0.00015 0.00000 0.00453 0.00294 2.00169 A19 2.11803 0.00086 0.00000 0.00510 0.00444 2.12247 A20 2.05350 -0.00046 0.00000 -0.00271 -0.00234 2.05117 A21 2.05350 -0.00046 0.00000 -0.00267 -0.00234 2.05117 A22 2.07505 -0.00008 0.00000 -0.00104 -0.00008 2.07497 A23 2.08773 -0.00007 0.00000 0.00124 0.00139 2.08911 A24 1.99874 0.00015 0.00000 0.00452 0.00294 2.00169 A25 1.80729 -0.00012 0.00000 -0.00405 -0.00397 1.80331 A26 1.76204 0.00029 0.00000 -0.00082 -0.00050 1.76154 A27 1.59930 -0.00016 0.00000 -0.00418 -0.00374 1.59555 A28 1.80729 -0.00012 0.00000 -0.00396 -0.00397 1.80331 A29 1.59930 -0.00016 0.00000 -0.00432 -0.00374 1.59555 A30 1.76204 0.00029 0.00000 -0.00072 -0.00050 1.76154 D1 3.06847 0.00000 0.00000 0.00279 0.00308 3.07155 D2 0.29507 0.00026 0.00000 0.00426 0.00433 0.29940 D3 -0.61069 0.00005 0.00000 0.01380 0.01269 -0.59801 D4 2.89910 0.00031 0.00000 0.01527 0.01394 2.91303 D5 -1.12735 0.00024 0.00000 -0.00502 -0.00583 -1.13318 D6 -3.06847 0.00000 0.00000 -0.00193 -0.00308 -3.07155 D7 0.61069 -0.00005 0.00000 -0.01289 -0.01269 0.59801 D8 1.64604 -0.00002 0.00000 -0.00650 -0.00708 1.63896 D9 -0.29507 -0.00026 0.00000 -0.00341 -0.00433 -0.29940 D10 -2.89910 -0.00031 0.00000 -0.01437 -0.01394 -2.91303 D11 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D12 2.09909 -0.00015 0.00000 -0.00417 -0.00185 2.09724 D13 -2.17058 0.00000 0.00000 -0.00057 0.00026 -2.17032 D14 2.17058 0.00000 0.00000 -0.00156 -0.00026 2.17032 D15 -2.01352 -0.00016 0.00000 -0.00468 -0.00211 -2.01563 D16 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 D17 -2.09909 0.00015 0.00000 0.00201 0.00185 -2.09724 D18 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 D19 2.01352 0.00016 0.00000 0.00248 0.00211 2.01563 D20 1.12735 -0.00024 0.00000 0.00601 0.00583 1.13318 D21 -1.64604 0.00002 0.00000 0.00748 0.00708 -1.63896 D22 -0.61069 0.00005 0.00000 0.01380 0.01269 -0.59801 D23 2.89910 0.00031 0.00000 0.01527 0.01394 2.91303 D24 3.06847 0.00000 0.00000 0.00279 0.00308 3.07155 D25 0.29507 0.00026 0.00000 0.00426 0.00433 0.29940 D26 0.61069 -0.00005 0.00000 -0.01289 -0.01269 0.59801 D27 -3.06847 0.00000 0.00000 -0.00193 -0.00308 -3.07155 D28 -2.89910 -0.00031 0.00000 -0.01437 -0.01394 -2.91303 D29 -0.29507 -0.00026 0.00000 -0.00341 -0.00433 -0.29940 D30 1.12735 -0.00024 0.00000 0.00601 0.00583 1.13318 D31 -1.64604 0.00002 0.00000 0.00748 0.00708 -1.63896 D32 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D33 -2.09909 0.00015 0.00000 0.00201 0.00185 -2.09724 D34 2.17058 0.00000 0.00000 -0.00156 -0.00026 2.17032 D35 -2.17058 0.00000 0.00000 -0.00057 0.00026 -2.17032 D36 2.01352 0.00016 0.00000 0.00248 0.00211 2.01563 D37 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 D38 2.09909 -0.00015 0.00000 -0.00417 -0.00185 2.09724 D39 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 D40 -2.01352 -0.00016 0.00000 -0.00468 -0.00211 -2.01563 D41 -1.12735 0.00024 0.00000 -0.00502 -0.00583 -1.13318 D42 1.64604 -0.00002 0.00000 -0.00650 -0.00708 1.63896 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.016183 0.001800 NO RMS Displacement 0.003874 0.001200 NO Predicted change in Energy=-4.733335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075498 -0.575069 0.216612 2 6 0 0.102876 0.338775 1.237229 3 6 0 1.195659 0.278507 2.080307 4 6 0 0.916124 -1.571728 3.118379 5 6 0 -0.259830 -2.061963 2.584160 6 6 0 -0.355034 -2.425304 1.254684 7 1 0 -0.967920 -0.539279 -0.379596 8 1 0 -0.765389 0.871151 1.585611 9 1 0 -1.174571 -1.837209 3.105134 10 1 0 0.501282 -2.855968 0.772426 11 1 0 -1.300647 -2.741582 0.856004 12 1 0 0.787757 -0.959799 -0.291417 13 1 0 1.271173 0.964262 2.903229 14 1 0 2.136644 -0.054028 1.686240 15 1 0 1.850168 -1.950197 2.750084 16 1 0 0.938446 -1.238042 4.138829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381516 0.000000 3 C 2.412010 1.381516 0.000000 4 C 3.224422 2.801806 2.139884 0.000000 5 C 2.801806 2.776566 2.801806 1.381516 0.000000 6 C 2.139884 2.801806 3.224422 2.412010 1.381516 7 H 1.073854 2.128780 3.376533 4.105046 3.406436 8 H 2.107524 1.076419 2.107524 3.338340 3.139402 9 H 3.338340 3.139402 3.338340 2.107524 1.076419 10 H 2.417458 3.252868 3.466648 2.706448 2.119461 11 H 2.569745 3.406436 4.105046 3.376533 2.128780 12 H 1.072996 2.119461 2.706448 3.466648 3.252868 13 H 3.376533 2.128780 1.073854 2.569745 3.406436 14 H 2.706448 2.119461 1.072996 2.417458 3.252868 15 H 3.466648 3.252868 2.417458 1.072996 2.119461 16 H 4.105046 3.406436 2.569745 1.073854 2.128780 6 7 8 9 10 6 C 0.000000 7 H 2.569745 0.000000 8 H 3.338340 2.427420 0.000000 9 H 2.107524 3.724334 3.132346 0.000000 10 H 1.072996 2.975358 4.019594 3.047601 0.000000 11 H 1.073854 2.547068 3.724334 2.427420 1.807489 12 H 2.417458 1.807489 3.047601 4.019594 2.193009 13 H 4.105046 4.248660 2.427420 3.724334 4.441532 14 H 3.466648 3.760514 3.047601 4.019594 3.370509 15 H 2.706448 4.441532 4.019594 3.047601 2.559501 16 H 3.376533 4.953652 3.724334 2.427420 3.760514 11 12 13 14 15 11 H 0.000000 12 H 2.975358 0.000000 13 H 4.953652 3.760514 0.000000 14 H 4.441532 2.559501 1.807489 0.000000 15 H 3.760514 3.370509 2.975358 2.193009 0.000000 16 H 4.248660 4.441532 2.547068 2.975358 1.807489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206005 1.069942 0.178925 2 6 0 0.000000 1.388283 -0.415043 3 6 0 -1.206005 1.069942 0.178925 4 6 0 -1.206005 -1.069942 0.178925 5 6 0 0.000000 -1.388283 -0.415043 6 6 0 1.206005 -1.069942 0.178925 7 1 0 2.124330 1.273534 -0.339141 8 1 0 0.000000 1.566173 -1.476661 9 1 0 0.000000 -1.566173 -1.476661 10 1 0 1.279750 -1.096505 1.249054 11 1 0 2.124330 -1.273534 -0.339141 12 1 0 1.279750 1.096505 1.249054 13 1 0 -2.124330 1.273534 -0.339141 14 1 0 -1.279750 1.096505 1.249054 15 1 0 -1.279750 -1.096505 1.249054 16 1 0 -2.124330 -1.273534 -0.339141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357326 3.7617132 2.3822589 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8881656979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602793017 A.U. after 9 cycles Convg = 0.3834D-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 -0.000936041 0.000302978 0.000643363 2 6 0.000510190 0.000349224 -0.000507927 3 6 -0.001053064 0.000224398 0.000471792 4 6 -0.001008020 0.000522541 0.000304519 5 6 0.000349514 -0.000714286 0.000088754 6 6 -0.000890997 0.000601121 0.000476090 7 1 -0.000018597 0.000192044 -0.000053535 8 1 0.000033636 -0.000195394 0.000066549 9 1 0.000085062 0.000144991 -0.000124424 10 1 0.000772055 -0.000359279 -0.000371132 11 1 -0.000068130 -0.000135812 0.000130408 12 1 0.000779829 -0.000307825 -0.000400000 13 1 -0.000036300 0.000180156 -0.000079490 14 1 0.000787234 -0.000302853 -0.000389144 15 1 0.000779460 -0.000354306 -0.000360276 16 1 -0.000085833 -0.000147699 0.000104453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053064 RMS 0.000467873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927154 RMS 0.000222589 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00584 0.01402 0.01675 0.01980 0.02282 Eigenvalues --- 0.04008 0.04076 0.05260 0.05351 0.05783 Eigenvalues --- 0.06271 0.06413 0.06589 0.06735 0.06876 Eigenvalues --- 0.07804 0.07857 0.08184 0.08278 0.08674 Eigenvalues --- 0.09810 0.09914 0.14964 0.14986 0.15805 Eigenvalues --- 0.15891 0.19234 0.23512 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34450 Eigenvalues --- 0.34598 0.36037 0.38576 0.40603 0.40998 Eigenvalues --- 0.42223 0.477551000.000001000.000001000.00000 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 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01091 0.00940 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00440 -0.00440 -0.00883 0.01091 -0.00940 A10 A11 A12 A13 A14 1 -0.01014 0.01358 0.00119 0.00883 -0.01358 A15 A16 A17 A18 A19 1 0.01014 0.00940 -0.01091 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00440 -0.00440 -0.00940 0.01091 0.00119 A25 A26 A27 A28 A29 1 0.00883 0.01014 -0.01358 -0.00883 0.01358 A30 D1 D2 D3 D4 1 -0.01014 -0.08360 -0.08271 -0.08949 -0.08860 D5 D6 D7 D8 D9 1 -0.09726 -0.08360 -0.08949 -0.09637 -0.08271 D10 D11 D12 D13 D14 1 -0.08860 0.20354 0.21088 0.20781 0.20781 D15 D16 D17 D18 D19 1 0.21515 0.21208 0.21088 0.21823 0.21515 D20 D21 D22 D23 D24 1 -0.09726 -0.09637 -0.08949 -0.08860 -0.08360 D25 D26 D27 D28 D29 1 -0.08271 -0.08949 -0.08360 -0.08860 -0.08271 D30 D31 D32 D33 D34 1 -0.09726 -0.09637 0.20354 0.21088 0.20781 D35 D36 D37 D38 D39 1 0.20781 0.21515 0.21208 0.21088 0.21823 D40 D41 D42 1 0.21515 -0.09726 -0.09637 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.00302 0.00000 0.00584 2 R2 0.00411 0.00000 0.00000 0.01402 3 R3 0.00302 0.00000 0.00005 0.01675 4 R4 -0.05313 -0.00302 0.00000 0.01980 5 R5 0.00000 0.00000 0.00001 0.02282 6 R6 0.58289 0.00000 0.00000 0.04008 7 R7 -0.00411 0.00000 0.00000 0.04076 8 R8 -0.00302 0.00000 0.00000 0.05260 9 R9 -0.05313 0.00302 0.00000 0.05351 10 R10 -0.00302 0.00000 -0.00022 0.05783 11 R11 -0.00411 0.00000 0.00000 0.06271 12 R12 0.05313 -0.00302 0.00000 0.06413 13 R13 0.00000 0.00000 0.00000 0.06589 14 R14 0.00302 0.00000 0.00000 0.06735 15 R15 0.00411 0.00000 -0.00027 0.06876 16 R16 -0.58289 0.00000 -0.00012 0.07804 17 A1 -0.04419 -0.01091 0.00000 0.07857 18 A2 -0.01433 0.00940 0.00000 0.08184 19 A3 -0.02086 -0.00119 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08674 21 A5 -0.00681 0.00440 0.00000 0.09810 22 A6 0.00681 -0.00440 0.00009 0.09914 23 A7 -0.10990 -0.00883 0.00000 0.14964 24 A8 0.04419 0.01091 0.00000 0.14986 25 A9 0.01433 -0.00940 0.00033 0.15805 26 A10 -0.04286 -0.01014 0.00000 0.15891 27 A11 -0.00027 0.01358 0.00000 0.19234 28 A12 0.02086 0.00119 0.00031 0.23512 29 A13 -0.10990 0.00883 0.00000 0.34436 30 A14 -0.00027 -0.01358 0.00000 0.34436 31 A15 -0.04286 0.01014 0.00000 0.34436 32 A16 0.01433 0.00940 0.00000 0.34441 33 A17 0.04419 -0.01091 0.00000 0.34441 34 A18 0.02086 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00006 0.34450 36 A20 0.00681 0.00440 0.00000 0.34598 37 A21 -0.00681 -0.00440 0.00031 0.36037 38 A22 -0.01433 -0.00940 0.00000 0.38576 39 A23 -0.04419 0.01091 0.00000 0.40603 40 A24 -0.02086 0.00119 0.00141 0.40998 41 A25 0.10990 0.00883 0.00000 0.42223 42 A26 0.04286 0.01014 -0.00138 0.47755 43 A27 0.00027 -0.01358 0.000001000.00000 44 A28 0.10990 -0.00883 0.000001000.00000 45 A29 0.00027 0.01358 0.000001000.00000 46 A30 0.04286 -0.01014 0.000001000.00000 47 D1 0.16524 -0.08360 0.000001000.00000 48 D2 0.16387 -0.08271 0.000001000.00000 49 D3 -0.00561 -0.08949 0.000001000.00000 50 D4 -0.00699 -0.08860 0.000001000.00000 51 D5 0.05563 -0.09726 0.000001000.00000 52 D6 0.16524 -0.08360 0.000001000.00000 53 D7 -0.00561 -0.08949 0.000001000.00000 54 D8 0.05425 -0.09637 0.000001000.00000 55 D9 0.16387 -0.08271 0.000001000.00000 56 D10 -0.00699 -0.08860 0.000001000.00000 57 D11 0.00000 0.20354 0.000001000.00000 58 D12 -0.00343 0.21088 0.000001000.00000 59 D13 0.01278 0.20781 0.000001000.00000 60 D14 -0.01278 0.20781 0.000001000.00000 61 D15 -0.01621 0.21515 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00343 0.21088 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01621 0.21515 0.000001000.00000 66 D20 -0.05563 -0.09726 0.000001000.00000 67 D21 -0.05425 -0.09637 0.000001000.00000 68 D22 0.00561 -0.08949 0.000001000.00000 69 D23 0.00699 -0.08860 0.000001000.00000 70 D24 -0.16524 -0.08360 0.000001000.00000 71 D25 -0.16387 -0.08271 0.000001000.00000 72 D26 0.00561 -0.08949 0.000001000.00000 73 D27 -0.16524 -0.08360 0.000001000.00000 74 D28 0.00699 -0.08860 0.000001000.00000 75 D29 -0.16387 -0.08271 0.000001000.00000 76 D30 0.05563 -0.09726 0.000001000.00000 77 D31 0.05425 -0.09637 0.000001000.00000 78 D32 0.00000 0.20354 0.000001000.00000 79 D33 -0.00343 0.21088 0.000001000.00000 80 D34 0.01278 0.20781 0.000001000.00000 81 D35 -0.01278 0.20781 0.000001000.00000 82 D36 -0.01621 0.21515 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00343 0.21088 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01621 0.21515 0.000001000.00000 87 D41 -0.05563 -0.09726 0.000001000.00000 88 D42 -0.05425 -0.09637 0.000001000.00000 RFO step: Lambda0=5.837130679D-03 Lambda=-1.25473066D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129404 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00018 0.00000 -0.00021 0.00011 2.61080 R2 2.02929 0.00005 0.00000 0.00000 0.00000 2.02929 R3 2.02767 0.00093 0.00000 0.00209 -0.00042 2.02725 R4 2.61069 -0.00018 0.00000 -0.00016 0.00011 2.61080 R5 2.03414 -0.00010 0.00000 0.00012 0.00012 2.03426 R6 4.04379 0.00026 0.00000 0.00253 0.00220 4.04599 R7 2.02929 0.00005 0.00000 0.00000 0.00000 2.02929 R8 2.02767 0.00093 0.00000 0.00209 -0.00042 2.02725 R9 2.61069 -0.00018 0.00000 -0.00021 0.00011 2.61080 R10 2.02767 0.00093 0.00000 0.00209 -0.00042 2.02725 R11 2.02929 0.00005 0.00000 0.00000 0.00000 2.02929 R12 2.61069 -0.00018 0.00000 -0.00016 0.00011 2.61080 R13 2.03414 -0.00010 0.00000 0.00012 0.00012 2.03426 R14 2.02767 0.00093 0.00000 0.00209 -0.00042 2.02725 R15 2.02929 0.00005 0.00000 0.00000 0.00000 2.02929 R16 4.04379 0.00026 0.00000 0.00253 0.00220 4.04599 A1 2.08911 -0.00009 0.00000 -0.00041 -0.00034 2.08877 A2 2.07497 -0.00002 0.00000 -0.00065 0.00087 2.07583 A3 2.00169 0.00004 0.00000 0.00115 -0.00107 2.00062 A4 2.12247 0.00019 0.00000 0.00065 -0.00029 2.12218 A5 2.05117 -0.00012 0.00000 -0.00057 -0.00003 2.05113 A6 2.05117 -0.00012 0.00000 -0.00050 -0.00003 2.05113 A7 1.80331 0.00004 0.00000 0.00044 0.00041 1.80373 A8 2.08911 -0.00009 0.00000 -0.00057 -0.00034 2.08877 A9 2.07497 -0.00002 0.00000 -0.00051 0.00087 2.07583 A10 1.76154 0.00017 0.00000 0.00052 0.00083 1.76237 A11 1.59555 -0.00007 0.00000 -0.00103 -0.00022 1.59534 A12 2.00169 0.00004 0.00000 0.00113 -0.00107 2.00062 A13 1.80331 0.00004 0.00000 0.00031 0.00041 1.80373 A14 1.59555 -0.00007 0.00000 -0.00084 -0.00022 1.59534 A15 1.76154 0.00017 0.00000 0.00037 0.00083 1.76237 A16 2.07497 -0.00002 0.00000 -0.00065 0.00087 2.07583 A17 2.08911 -0.00009 0.00000 -0.00041 -0.00034 2.08877 A18 2.00169 0.00004 0.00000 0.00115 -0.00107 2.00062 A19 2.12247 0.00019 0.00000 0.00065 -0.00029 2.12218 A20 2.05117 -0.00012 0.00000 -0.00057 -0.00003 2.05113 A21 2.05117 -0.00012 0.00000 -0.00050 -0.00003 2.05113 A22 2.07497 -0.00002 0.00000 -0.00051 0.00087 2.07583 A23 2.08911 -0.00009 0.00000 -0.00057 -0.00034 2.08877 A24 2.00169 0.00004 0.00000 0.00113 -0.00107 2.00062 A25 1.80331 0.00004 0.00000 0.00031 0.00041 1.80373 A26 1.76154 0.00017 0.00000 0.00037 0.00083 1.76237 A27 1.59555 -0.00007 0.00000 -0.00084 -0.00022 1.59534 A28 1.80331 0.00004 0.00000 0.00044 0.00041 1.80373 A29 1.59555 -0.00007 0.00000 -0.00103 -0.00022 1.59534 A30 1.76154 0.00017 0.00000 0.00052 0.00083 1.76237 D1 3.07155 0.00001 0.00000 0.00004 0.00046 3.07200 D2 0.29940 0.00016 0.00000 0.00143 0.00153 0.30094 D3 -0.59801 -0.00012 0.00000 0.00058 -0.00099 -0.59899 D4 2.91303 0.00003 0.00000 0.00196 0.00009 2.91313 D5 -1.13318 0.00019 0.00000 0.00184 0.00071 -1.13248 D6 -3.07155 -0.00001 0.00000 0.00115 -0.00046 -3.07200 D7 0.59801 0.00012 0.00000 0.00070 0.00099 0.59899 D8 1.63896 0.00004 0.00000 0.00044 -0.00037 1.63859 D9 -0.29940 -0.00016 0.00000 -0.00024 -0.00153 -0.30094 D10 -2.91303 -0.00003 0.00000 -0.00069 -0.00009 -2.91313 D11 0.00000 0.00000 0.00000 -0.00146 0.00000 0.00000 D12 2.09724 -0.00003 0.00000 -0.00232 0.00091 2.09814 D13 -2.17032 0.00002 0.00000 -0.00128 -0.00013 -2.17045 D14 2.17032 -0.00002 0.00000 -0.00169 0.00013 2.17045 D15 -2.01563 -0.00005 0.00000 -0.00255 0.00104 -2.01459 D16 0.00000 0.00000 0.00000 -0.00152 0.00000 0.00000 D17 -2.09724 0.00003 0.00000 -0.00070 -0.00091 -2.09814 D18 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D19 2.01563 0.00005 0.00000 -0.00053 -0.00104 2.01459 D20 1.13318 -0.00019 0.00000 -0.00045 -0.00071 1.13248 D21 -1.63896 -0.00004 0.00000 0.00094 0.00037 -1.63859 D22 -0.59801 -0.00012 0.00000 0.00058 -0.00099 -0.59899 D23 2.91303 0.00003 0.00000 0.00196 0.00009 2.91313 D24 3.07155 0.00001 0.00000 0.00004 0.00046 3.07200 D25 0.29940 0.00016 0.00000 0.00143 0.00153 0.30094 D26 0.59801 0.00012 0.00000 0.00070 0.00099 0.59899 D27 -3.07155 -0.00001 0.00000 0.00115 -0.00046 -3.07200 D28 -2.91303 -0.00003 0.00000 -0.00069 -0.00009 -2.91313 D29 -0.29940 -0.00016 0.00000 -0.00024 -0.00153 -0.30094 D30 1.13318 -0.00019 0.00000 -0.00045 -0.00071 1.13248 D31 -1.63896 -0.00004 0.00000 0.00094 0.00037 -1.63859 D32 0.00000 0.00000 0.00000 -0.00146 0.00000 0.00000 D33 -2.09724 0.00003 0.00000 -0.00070 -0.00091 -2.09814 D34 2.17032 -0.00002 0.00000 -0.00169 0.00013 2.17045 D35 -2.17032 0.00002 0.00000 -0.00128 -0.00013 -2.17045 D36 2.01563 0.00005 0.00000 -0.00053 -0.00104 2.01459 D37 0.00000 0.00000 0.00000 -0.00152 0.00000 0.00000 D38 2.09724 -0.00003 0.00000 -0.00232 0.00091 2.09814 D39 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D40 -2.01563 -0.00005 0.00000 -0.00255 0.00104 -2.01459 D41 -1.13318 0.00019 0.00000 0.00184 0.00071 -1.13248 D42 1.63896 0.00004 0.00000 0.00044 -0.00037 1.63859 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.002847 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy= 1.814793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075082 -0.574685 0.216210 2 6 0 0.103409 0.339609 1.236484 3 6 0 1.196028 0.278860 2.079837 4 6 0 0.916340 -1.572380 3.118473 5 6 0 -0.259598 -2.063121 2.584533 6 6 0 -0.354770 -2.425925 1.254846 7 1 0 -0.967195 -0.538163 -0.380419 8 1 0 -0.764950 0.871894 1.584972 9 1 0 -1.174396 -1.838213 3.105474 10 1 0 0.500812 -2.856636 0.771820 11 1 0 -1.300303 -2.742989 0.856596 12 1 0 0.787378 -0.959870 -0.292358 13 1 0 1.271749 0.965278 2.902189 14 1 0 2.137268 -0.053425 1.686771 15 1 0 1.850703 -1.950191 2.750949 16 1 0 0.938642 -1.239548 4.139203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381575 0.000000 3 C 2.411921 1.381575 0.000000 4 C 3.225127 2.803291 2.141047 0.000000 5 C 2.803291 2.778871 2.803291 1.381575 0.000000 6 C 2.141047 2.803291 3.225127 2.411921 1.381575 7 H 1.073856 2.128627 3.376377 4.106039 3.408391 8 H 2.107609 1.076484 2.107609 3.339587 3.141468 9 H 3.339587 3.141468 3.339587 2.107609 1.076484 10 H 2.418194 3.254201 3.467790 2.707167 2.119863 11 H 2.571537 3.408391 4.106039 3.376377 2.128627 12 H 1.072776 2.119863 2.707167 3.467790 3.254201 13 H 3.376377 2.128627 1.073856 2.571537 3.408391 14 H 2.707167 2.119863 1.072776 2.418194 3.254201 15 H 3.467790 3.254201 2.418194 1.072776 2.119863 16 H 4.106039 3.408391 2.571537 1.073856 2.128627 6 7 8 9 10 6 C 0.000000 7 H 2.571537 0.000000 8 H 3.339587 2.427329 0.000000 9 H 2.107609 3.726193 3.134367 0.000000 10 H 1.072776 2.976242 4.020611 3.047860 0.000000 11 H 1.073856 2.549985 3.726193 2.427329 1.806687 12 H 2.418194 1.806687 3.047860 4.020611 2.193699 13 H 4.106039 4.248379 2.427329 3.726193 4.442954 14 H 3.467790 3.761109 3.047860 4.020611 3.372405 15 H 2.707167 4.442954 4.020611 3.047860 2.561406 16 H 3.376377 4.954911 3.726193 2.427329 3.761109 11 12 13 14 15 11 H 0.000000 12 H 2.976242 0.000000 13 H 4.954911 3.761109 0.000000 14 H 4.442954 2.561406 1.806687 0.000000 15 H 3.761109 3.372405 2.976242 2.193699 0.000000 16 H 4.248379 4.442954 2.549985 2.976242 1.806687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205961 1.070523 0.178914 2 6 0 0.000000 1.389435 -0.414975 3 6 0 -1.205961 1.070523 0.178914 4 6 0 -1.205961 -1.070523 0.178914 5 6 0 0.000000 -1.389435 -0.414975 6 6 0 1.205961 -1.070523 0.178914 7 1 0 2.124189 1.274992 -0.338979 8 1 0 0.000000 1.567184 -1.476683 9 1 0 0.000000 -1.567184 -1.476683 10 1 0 1.280703 -1.096850 1.248759 11 1 0 2.124189 -1.274992 -0.338979 12 1 0 1.280703 1.096850 1.248759 13 1 0 -2.124189 1.274992 -0.338979 14 1 0 -1.280703 1.096850 1.248759 15 1 0 -1.280703 -1.096850 1.248759 16 1 0 -2.124189 -1.274992 -0.338979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358358 3.7573456 2.3804272 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8389486463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602792646 A.U. after 7 cycles Convg = 0.6144D-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 -0.001171621 0.000349574 0.000586086 2 6 0.000540049 -0.000034201 -0.000352683 3 6 -0.001128516 0.000378519 0.000649284 4 6 -0.001093217 0.000612159 0.000518201 5 6 0.000484644 -0.000400921 -0.000146935 6 6 -0.001136323 0.000583214 0.000455002 7 1 -0.000095532 0.000139000 0.000001409 8 1 0.000097729 -0.000175414 0.000013682 9 1 0.000135753 0.000076269 -0.000127524 10 1 0.000987953 -0.000352037 -0.000364227 11 1 -0.000123493 -0.000046072 0.000105243 12 1 0.000987598 -0.000354389 -0.000362907 13 1 -0.000095460 0.000139048 0.000001514 14 1 0.000866750 -0.000435538 -0.000540087 15 1 0.000867105 -0.000433186 -0.000541406 16 1 -0.000123421 -0.000046024 0.000105348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171621 RMS 0.000526652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001093269 RMS 0.000254825 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01402 0.01716 0.01981 0.02198 Eigenvalues --- 0.04007 0.04076 0.04807 0.05259 0.05349 Eigenvalues --- 0.06272 0.06415 0.06588 0.06736 0.06876 Eigenvalues --- 0.07853 0.07860 0.08184 0.08279 0.08676 Eigenvalues --- 0.09815 0.09986 0.10532 0.14958 0.14980 Eigenvalues --- 0.15897 0.19234 0.21449 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34453 Eigenvalues --- 0.34598 0.35311 0.38581 0.40604 0.41012 Eigenvalues --- 0.42222 0.465071000.000001000.000001000.00000 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00441 -0.00441 -0.00881 0.01088 -0.00938 A10 A11 A12 A13 A14 1 -0.01013 0.01358 0.00119 0.00881 -0.01358 A15 A16 A17 A18 A19 1 0.01013 0.00938 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00441 -0.00441 -0.00938 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00881 0.01013 -0.01358 -0.00881 0.01358 A30 D1 D2 D3 D4 1 -0.01013 -0.08358 -0.08268 -0.08944 -0.08855 D5 D6 D7 D8 D9 1 -0.09722 -0.08358 -0.08944 -0.09633 -0.08268 D10 D11 D12 D13 D14 1 -0.08855 0.20361 0.21092 0.20784 0.20784 D15 D16 D17 D18 D19 1 0.21515 0.21207 0.21092 0.21824 0.21515 D20 D21 D22 D23 D24 1 -0.09722 -0.09633 -0.08944 -0.08855 -0.08358 D25 D26 D27 D28 D29 1 -0.08268 -0.08944 -0.08358 -0.08855 -0.08268 D30 D31 D32 D33 D34 1 -0.09722 -0.09633 0.20361 0.21092 0.20784 D35 D36 D37 D38 D39 1 0.20784 0.21515 0.21207 0.21092 0.21824 D40 D41 D42 1 0.21515 -0.09722 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.00301 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01402 3 R3 0.00302 0.00000 0.00010 0.01716 4 R4 -0.05312 -0.00301 0.00000 0.01981 5 R5 0.00000 0.00000 0.00002 0.02198 6 R6 0.58291 0.00000 0.00000 0.04007 7 R7 -0.00411 0.00000 0.00000 0.04076 8 R8 -0.00302 0.00000 -0.00013 0.04807 9 R9 -0.05312 0.00301 0.00000 0.05259 10 R10 -0.00302 0.00000 0.00000 0.05349 11 R11 -0.00411 0.00000 0.00000 0.06272 12 R12 0.05312 -0.00301 0.00000 0.06415 13 R13 0.00000 0.00000 0.00000 0.06588 14 R14 0.00302 0.00000 0.00000 0.06736 15 R15 0.00411 0.00000 -0.00029 0.06876 16 R16 -0.58291 0.00000 0.00000 0.07853 17 A1 -0.04429 -0.01088 -0.00005 0.07860 18 A2 -0.01437 0.00938 0.00000 0.08184 19 A3 -0.02088 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.00679 0.00441 0.00000 0.09815 22 A6 0.00679 -0.00441 0.00016 0.09986 23 A7 -0.10990 -0.00881 0.00030 0.10532 24 A8 0.04429 0.01088 0.00000 0.14958 25 A9 0.01437 -0.00938 0.00000 0.14980 26 A10 -0.04288 -0.01013 0.00000 0.15897 27 A11 -0.00020 0.01358 0.00000 0.19234 28 A12 0.02088 0.00119 0.00042 0.21449 29 A13 -0.10990 0.00881 0.00000 0.34436 30 A14 -0.00020 -0.01358 0.00000 0.34436 31 A15 -0.04288 0.01013 0.00000 0.34436 32 A16 0.01437 0.00938 0.00000 0.34441 33 A17 0.04429 -0.01088 0.00000 0.34441 34 A18 0.02088 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00004 0.34453 36 A20 0.00679 0.00441 0.00000 0.34598 37 A21 -0.00679 -0.00441 0.00023 0.35311 38 A22 -0.01437 -0.00938 0.00000 0.38581 39 A23 -0.04429 0.01088 0.00000 0.40604 40 A24 -0.02088 0.00119 0.00171 0.41012 41 A25 0.10990 0.00881 0.00000 0.42222 42 A26 0.04288 0.01013 -0.00152 0.46507 43 A27 0.00020 -0.01358 0.000001000.00000 44 A28 0.10990 -0.00881 0.000001000.00000 45 A29 0.00020 0.01358 0.000001000.00000 46 A30 0.04288 -0.01013 0.000001000.00000 47 D1 0.16521 -0.08358 0.000001000.00000 48 D2 0.16383 -0.08268 0.000001000.00000 49 D3 -0.00565 -0.08944 0.000001000.00000 50 D4 -0.00702 -0.08855 0.000001000.00000 51 D5 0.05563 -0.09722 0.000001000.00000 52 D6 0.16521 -0.08358 0.000001000.00000 53 D7 -0.00565 -0.08944 0.000001000.00000 54 D8 0.05425 -0.09633 0.000001000.00000 55 D9 0.16383 -0.08268 0.000001000.00000 56 D10 -0.00702 -0.08855 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00340 0.21092 0.000001000.00000 59 D13 0.01285 0.20784 0.000001000.00000 60 D14 -0.01285 0.20784 0.000001000.00000 61 D15 -0.01625 0.21515 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00340 0.21092 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01625 0.21515 0.000001000.00000 66 D20 -0.05563 -0.09722 0.000001000.00000 67 D21 -0.05425 -0.09633 0.000001000.00000 68 D22 0.00565 -0.08944 0.000001000.00000 69 D23 0.00702 -0.08855 0.000001000.00000 70 D24 -0.16521 -0.08358 0.000001000.00000 71 D25 -0.16383 -0.08268 0.000001000.00000 72 D26 0.00565 -0.08944 0.000001000.00000 73 D27 -0.16521 -0.08358 0.000001000.00000 74 D28 0.00702 -0.08855 0.000001000.00000 75 D29 -0.16383 -0.08268 0.000001000.00000 76 D30 0.05563 -0.09722 0.000001000.00000 77 D31 0.05425 -0.09633 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00340 0.21092 0.000001000.00000 80 D34 0.01285 0.20784 0.000001000.00000 81 D35 -0.01285 0.20784 0.000001000.00000 82 D36 -0.01625 0.21515 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 0.00340 0.21092 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01625 0.21515 0.000001000.00000 87 D41 -0.05563 -0.09722 0.000001000.00000 88 D42 -0.05425 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833510586D-03 Lambda=-1.64463075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237695 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 -0.00022 0.00000 -0.00026 -0.00103 2.60977 R2 2.02929 0.00008 0.00000 0.00008 0.00008 2.02937 R3 2.02725 0.00109 0.00000 0.00249 0.00855 2.03580 R4 2.61080 -0.00022 0.00000 -0.00036 -0.00103 2.60977 R5 2.03426 -0.00016 0.00000 -0.00009 -0.00010 2.03417 R6 4.04599 0.00000 0.00000 0.00033 0.00113 4.04712 R7 2.02929 0.00008 0.00000 0.00008 0.00008 2.02937 R8 2.02725 0.00109 0.00000 0.00249 0.00855 2.03580 R9 2.61080 -0.00022 0.00000 -0.00026 -0.00103 2.60977 R10 2.02725 0.00109 0.00000 0.00249 0.00855 2.03580 R11 2.02929 0.00008 0.00000 0.00008 0.00008 2.02937 R12 2.61080 -0.00022 0.00000 -0.00036 -0.00103 2.60977 R13 2.03426 -0.00016 0.00000 -0.00009 -0.00010 2.03417 R14 2.02725 0.00109 0.00000 0.00249 0.00855 2.03580 R15 2.02929 0.00008 0.00000 0.00008 0.00008 2.02937 R16 4.04599 0.00000 0.00000 0.00033 0.00113 4.04712 A1 2.08877 -0.00004 0.00000 -0.00045 -0.00061 2.08816 A2 2.07583 -0.00008 0.00000 -0.00092 -0.00456 2.07127 A3 2.00062 0.00010 0.00000 0.00124 0.00657 2.00719 A4 2.12218 0.00032 0.00000 0.00126 0.00352 2.12570 A5 2.05113 -0.00017 0.00000 -0.00089 -0.00217 2.04896 A6 2.05113 -0.00017 0.00000 -0.00104 -0.00217 2.04896 A7 1.80373 -0.00002 0.00000 0.00004 0.00010 1.80383 A8 2.08877 -0.00004 0.00000 -0.00007 -0.00061 2.08816 A9 2.07583 -0.00008 0.00000 -0.00124 -0.00456 2.07127 A10 1.76237 0.00012 0.00000 0.00045 -0.00031 1.76207 A11 1.59534 -0.00004 0.00000 -0.00039 -0.00236 1.59298 A12 2.00062 0.00010 0.00000 0.00128 0.00657 2.00719 A13 1.80373 -0.00002 0.00000 0.00034 0.00010 1.80383 A14 1.59534 -0.00004 0.00000 -0.00086 -0.00236 1.59298 A15 1.76237 0.00012 0.00000 0.00080 -0.00031 1.76207 A16 2.07583 -0.00008 0.00000 -0.00092 -0.00456 2.07127 A17 2.08877 -0.00004 0.00000 -0.00045 -0.00061 2.08816 A18 2.00062 0.00010 0.00000 0.00124 0.00657 2.00719 A19 2.12218 0.00032 0.00000 0.00126 0.00352 2.12570 A20 2.05113 -0.00017 0.00000 -0.00089 -0.00217 2.04896 A21 2.05113 -0.00017 0.00000 -0.00104 -0.00217 2.04896 A22 2.07583 -0.00008 0.00000 -0.00124 -0.00456 2.07127 A23 2.08877 -0.00004 0.00000 -0.00007 -0.00061 2.08816 A24 2.00062 0.00010 0.00000 0.00128 0.00657 2.00719 A25 1.80373 -0.00002 0.00000 0.00034 0.00010 1.80383 A26 1.76237 0.00012 0.00000 0.00080 -0.00031 1.76207 A27 1.59534 -0.00004 0.00000 -0.00086 -0.00236 1.59298 A28 1.80373 -0.00002 0.00000 0.00004 0.00010 1.80383 A29 1.59534 -0.00004 0.00000 -0.00039 -0.00236 1.59298 A30 1.76237 0.00012 0.00000 0.00045 -0.00031 1.76207 D1 3.07200 -0.00002 0.00000 -0.00175 -0.00275 3.06926 D2 0.30094 0.00007 0.00000 0.00051 0.00026 0.30119 D3 -0.59899 -0.00004 0.00000 -0.00165 0.00209 -0.59690 D4 2.91313 0.00005 0.00000 0.00061 0.00510 2.91823 D5 -1.13248 0.00013 0.00000 -0.00059 0.00215 -1.13033 D6 -3.07200 0.00002 0.00000 -0.00114 0.00275 -3.06926 D7 0.59899 0.00004 0.00000 -0.00144 -0.00209 0.59690 D8 1.63859 0.00004 0.00000 -0.00281 -0.00086 1.63774 D9 -0.30094 -0.00007 0.00000 -0.00337 -0.00026 -0.30119 D10 -2.91313 -0.00005 0.00000 -0.00367 -0.00510 -2.91823 D11 0.00000 0.00000 0.00000 0.00352 0.00000 0.00000 D12 2.09814 -0.00010 0.00000 0.00237 -0.00541 2.09273 D13 -2.17045 0.00001 0.00000 0.00354 0.00076 -2.16969 D14 2.17045 -0.00001 0.00000 0.00364 -0.00076 2.16969 D15 -2.01459 -0.00011 0.00000 0.00249 -0.00617 -2.02076 D16 0.00000 0.00000 0.00000 0.00366 0.00000 0.00000 D17 -2.09814 0.00010 0.00000 0.00492 0.00541 -2.09273 D18 0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 D19 2.01459 0.00011 0.00000 0.00494 0.00617 2.02076 D20 1.13248 -0.00013 0.00000 -0.00277 -0.00215 1.13033 D21 -1.63859 -0.00004 0.00000 -0.00051 0.00086 -1.63774 D22 -0.59899 -0.00004 0.00000 -0.00165 0.00209 -0.59690 D23 2.91313 0.00005 0.00000 0.00061 0.00510 2.91823 D24 3.07200 -0.00002 0.00000 -0.00175 -0.00275 3.06926 D25 0.30094 0.00007 0.00000 0.00051 0.00026 0.30119 D26 0.59899 0.00004 0.00000 -0.00144 -0.00209 0.59690 D27 -3.07200 0.00002 0.00000 -0.00114 0.00275 -3.06926 D28 -2.91313 -0.00005 0.00000 -0.00367 -0.00510 -2.91823 D29 -0.30094 -0.00007 0.00000 -0.00337 -0.00026 -0.30119 D30 1.13248 -0.00013 0.00000 -0.00277 -0.00215 1.13033 D31 -1.63859 -0.00004 0.00000 -0.00051 0.00086 -1.63774 D32 0.00000 0.00000 0.00000 0.00352 0.00000 0.00000 D33 -2.09814 0.00010 0.00000 0.00492 0.00541 -2.09273 D34 2.17045 -0.00001 0.00000 0.00364 -0.00076 2.16969 D35 -2.17045 0.00001 0.00000 0.00354 0.00076 -2.16969 D36 2.01459 0.00011 0.00000 0.00494 0.00617 2.02076 D37 0.00000 0.00000 0.00000 0.00366 0.00000 0.00000 D38 2.09814 -0.00010 0.00000 0.00237 -0.00541 2.09273 D39 0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 D40 -2.01459 -0.00011 0.00000 0.00249 -0.00617 -2.02076 D41 -1.13248 0.00013 0.00000 -0.00059 0.00215 -1.13033 D42 1.63859 0.00004 0.00000 -0.00281 -0.00086 1.63774 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy= 3.921081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077156 -0.573940 0.216364 2 6 0 0.103990 0.339641 1.236073 3 6 0 1.194703 0.280107 2.081089 4 6 0 0.914938 -1.571649 3.120014 5 6 0 -0.259097 -2.063613 2.584416 6 6 0 -0.356922 -2.425696 1.255290 7 1 0 -0.970796 -0.536270 -0.377981 8 1 0 -0.764642 0.870968 1.585186 9 1 0 -1.173863 -1.837644 3.104850 10 1 0 0.504762 -2.854858 0.771658 11 1 0 -1.303899 -2.741068 0.859019 12 1 0 0.790770 -0.961779 -0.290452 13 1 0 1.267457 0.966706 2.903612 14 1 0 2.137936 -0.057164 1.684682 15 1 0 1.851927 -1.950243 2.746792 16 1 0 0.934353 -1.238092 4.140611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381032 0.000000 3 C 2.413342 1.381032 0.000000 4 C 3.226586 2.803551 2.141643 0.000000 5 C 2.803551 2.779476 2.803551 1.381032 0.000000 6 C 2.141643 2.803551 3.226586 2.413342 1.381032 7 H 1.073897 2.127805 3.376815 4.106576 3.408091 8 H 2.105723 1.076434 2.105723 3.338123 3.140988 9 H 3.338123 3.140988 3.338123 2.105723 1.076434 10 H 2.418588 3.252864 3.466791 2.707333 2.120293 11 H 2.571837 3.408091 4.106576 3.376815 2.127805 12 H 1.077301 2.120293 2.707333 3.466791 3.252864 13 H 3.376815 2.127805 1.073897 2.571837 3.408091 14 H 2.707333 2.120293 1.077301 2.418588 3.252864 15 H 3.466791 3.252864 2.418588 1.077301 2.120293 16 H 4.106576 3.408091 2.571837 1.073897 2.127805 6 7 8 9 10 6 C 0.000000 7 H 2.571837 0.000000 8 H 3.338123 2.424220 0.000000 9 H 2.105723 3.723562 3.132638 0.000000 10 H 1.077301 2.979058 4.019328 3.048982 0.000000 11 H 1.073897 2.549952 3.723562 2.424220 1.814341 12 H 2.418588 1.814341 3.048982 4.019328 2.189435 13 H 4.106576 4.247065 2.424220 3.723562 4.441991 14 H 3.466791 3.761427 3.048982 4.019328 3.365704 15 H 2.707333 4.441991 4.019328 3.048982 2.556236 16 H 3.376815 4.953768 3.723562 2.424220 3.761427 11 12 13 14 15 11 H 0.000000 12 H 2.979058 0.000000 13 H 4.953768 3.761427 0.000000 14 H 4.441991 2.556236 1.814341 0.000000 15 H 3.761427 3.365704 2.979058 2.189435 0.000000 16 H 4.247065 4.441991 2.549952 2.979058 1.814341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206671 1.070822 0.177904 2 6 0 0.000000 1.389738 -0.413271 3 6 0 -1.206671 1.070822 0.177904 4 6 0 -1.206671 -1.070822 0.177904 5 6 0 0.000000 -1.389738 -0.413271 6 6 0 1.206671 -1.070822 0.177904 7 1 0 2.123532 1.274976 -0.342617 8 1 0 0.000000 1.566319 -1.475123 9 1 0 0.000000 -1.566319 -1.475123 10 1 0 1.278118 -1.094717 1.252568 11 1 0 2.123532 -1.274976 -0.342617 12 1 0 1.278118 1.094717 1.252568 13 1 0 -2.123532 1.274976 -0.342617 14 1 0 -1.278118 1.094717 1.252568 15 1 0 -1.278118 -1.094717 1.252568 16 1 0 -2.123532 -1.274976 -0.342617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345235 3.7569477 2.3796342 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.7944460167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602759332 A.U. after 8 cycles Convg = 0.8047D-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 0.002159370 -0.001038215 -0.000505893 2 6 -0.000742358 0.000449674 0.000300383 3 6 0.001759143 -0.001306965 -0.001092681 4 6 0.001855861 -0.000666798 -0.001451847 5 6 -0.000780532 0.000197000 0.000442145 6 6 0.002256087 -0.000398048 -0.000865059 7 1 0.000351362 -0.000044700 -0.000313823 8 1 -0.000015912 0.000072866 -0.000022520 9 1 -0.000034684 -0.000051381 0.000047189 10 1 -0.002245144 0.000520283 0.000710363 11 1 0.000309694 -0.000320498 -0.000159087 12 1 -0.002196020 0.000845438 0.000527935 13 1 0.000428442 0.000007059 -0.000200813 14 1 -0.001721480 0.001164090 0.001223678 15 1 -0.001770604 0.000838935 0.001406105 16 1 0.000386774 -0.000268739 -0.000046076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256087 RMS 0.001019044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002321954 RMS 0.000524540 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01402 0.01703 0.01983 0.02143 Eigenvalues --- 0.04010 0.04068 0.05261 0.05364 0.05368 Eigenvalues --- 0.06283 0.06416 0.06596 0.06734 0.07464 Eigenvalues --- 0.07859 0.07891 0.08183 0.08281 0.08686 Eigenvalues --- 0.09677 0.09810 0.10194 0.14951 0.14974 Eigenvalues --- 0.15895 0.19264 0.20525 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34455 Eigenvalues --- 0.34598 0.35329 0.38590 0.39737 0.40621 Eigenvalues --- 0.42223 0.456951000.000001000.000001000.00000 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00941 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00879 0.01088 -0.00941 A10 A11 A12 A13 A14 1 -0.01014 0.01356 0.00119 0.00879 -0.01356 A15 A16 A17 A18 A19 1 0.01014 0.00941 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 -0.00941 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01014 -0.01356 -0.00879 0.01356 A30 D1 D2 D3 D4 1 -0.01014 -0.08357 -0.08267 -0.08939 -0.08849 D5 D6 D7 D8 D9 1 -0.09720 -0.08357 -0.08939 -0.09630 -0.08267 D10 D11 D12 D13 D14 1 -0.08849 0.20361 0.21094 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21518 0.21210 0.21094 0.21827 0.21518 D20 D21 D22 D23 D24 1 -0.09720 -0.09630 -0.08939 -0.08849 -0.08357 D25 D26 D27 D28 D29 1 -0.08267 -0.08939 -0.08357 -0.08849 -0.08267 D30 D31 D32 D33 D34 1 -0.09720 -0.09630 0.20361 0.21094 0.20785 D35 D36 D37 D38 D39 1 0.20785 0.21518 0.21210 0.21094 0.21827 D40 D41 D42 1 0.21518 -0.09720 -0.09630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.00300 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01402 3 R3 0.00302 0.00000 -0.00003 0.01703 4 R4 -0.05309 -0.00300 0.00000 0.01983 5 R5 0.00000 0.00000 -0.00012 0.02143 6 R6 0.58306 0.00000 0.00000 0.04010 7 R7 -0.00411 0.00000 0.00000 0.04068 8 R8 -0.00302 0.00000 0.00000 0.05261 9 R9 -0.05309 0.00300 0.00000 0.05364 10 R10 -0.00302 0.00000 -0.00063 0.05368 11 R11 -0.00411 0.00000 0.00000 0.06283 12 R12 0.05309 -0.00300 0.00000 0.06416 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00302 0.00000 0.00000 0.06734 15 R15 0.00411 0.00000 0.00128 0.07464 16 R16 -0.58306 0.00000 0.00000 0.07859 17 A1 -0.04424 -0.01088 0.00013 0.07891 18 A2 -0.01411 0.00941 0.00000 0.08183 19 A3 -0.02086 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08686 21 A5 -0.00673 0.00443 -0.00006 0.09677 22 A6 0.00673 -0.00443 0.00000 0.09810 23 A7 -0.10998 -0.00879 -0.00011 0.10194 24 A8 0.04424 0.01088 0.00000 0.14951 25 A9 0.01411 -0.00941 0.00000 0.14974 26 A10 -0.04305 -0.01014 0.00000 0.15895 27 A11 -0.00045 0.01356 0.00000 0.19264 28 A12 0.02086 0.00119 -0.00043 0.20525 29 A13 -0.10998 0.00879 0.00000 0.34436 30 A14 -0.00045 -0.01356 0.00000 0.34436 31 A15 -0.04305 0.01014 0.00000 0.34436 32 A16 0.01411 0.00941 0.00000 0.34441 33 A17 0.04424 -0.01088 0.00000 0.34441 34 A18 0.02086 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00010 0.34455 36 A20 0.00673 0.00443 0.00000 0.34598 37 A21 -0.00673 -0.00443 -0.00064 0.35329 38 A22 -0.01411 -0.00941 0.00000 0.38590 39 A23 -0.04424 0.01088 -0.00402 0.39737 40 A24 -0.02086 0.00119 0.00000 0.40621 41 A25 0.10998 0.00879 0.00000 0.42223 42 A26 0.04305 0.01014 0.00232 0.45695 43 A27 0.00045 -0.01356 0.000001000.00000 44 A28 0.10998 -0.00879 0.000001000.00000 45 A29 0.00045 0.01356 0.000001000.00000 46 A30 0.04305 -0.01014 0.000001000.00000 47 D1 0.16513 -0.08357 0.000001000.00000 48 D2 0.16377 -0.08267 0.000001000.00000 49 D3 -0.00556 -0.08939 0.000001000.00000 50 D4 -0.00693 -0.08849 0.000001000.00000 51 D5 0.05538 -0.09720 0.000001000.00000 52 D6 0.16513 -0.08357 0.000001000.00000 53 D7 -0.00556 -0.08939 0.000001000.00000 54 D8 0.05401 -0.09630 0.000001000.00000 55 D9 0.16377 -0.08267 0.000001000.00000 56 D10 -0.00693 -0.08849 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00328 0.21094 0.000001000.00000 59 D13 0.01293 0.20785 0.000001000.00000 60 D14 -0.01293 0.20785 0.000001000.00000 61 D15 -0.01620 0.21518 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00328 0.21094 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01620 0.21518 0.000001000.00000 66 D20 -0.05538 -0.09720 0.000001000.00000 67 D21 -0.05401 -0.09630 0.000001000.00000 68 D22 0.00556 -0.08939 0.000001000.00000 69 D23 0.00693 -0.08849 0.000001000.00000 70 D24 -0.16513 -0.08357 0.000001000.00000 71 D25 -0.16377 -0.08267 0.000001000.00000 72 D26 0.00556 -0.08939 0.000001000.00000 73 D27 -0.16513 -0.08357 0.000001000.00000 74 D28 0.00693 -0.08849 0.000001000.00000 75 D29 -0.16377 -0.08267 0.000001000.00000 76 D30 0.05538 -0.09720 0.000001000.00000 77 D31 0.05401 -0.09630 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00328 0.21094 0.000001000.00000 80 D34 0.01293 0.20785 0.000001000.00000 81 D35 -0.01293 0.20785 0.000001000.00000 82 D36 -0.01620 0.21518 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00328 0.21094 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01620 0.21518 0.000001000.00000 87 D41 -0.05538 -0.09720 0.000001000.00000 88 D42 -0.05401 -0.09630 0.000001000.00000 RFO step: Lambda0=5.830581059D-03 Lambda=-8.49600050D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327983 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00035 0.00000 0.00076 -0.00012 2.60965 R2 2.02937 -0.00012 0.00000 0.00003 0.00003 2.02941 R3 2.03580 -0.00232 0.00000 -0.00586 0.00114 2.03694 R4 2.60977 0.00035 0.00000 0.00064 -0.00012 2.60965 R5 2.03417 0.00004 0.00000 -0.00011 -0.00012 2.03405 R6 4.04712 0.00009 0.00000 -0.00162 -0.00069 4.04642 R7 2.02937 -0.00012 0.00000 0.00003 0.00003 2.02941 R8 2.03580 -0.00232 0.00000 -0.00586 0.00114 2.03694 R9 2.60977 0.00035 0.00000 0.00076 -0.00012 2.60965 R10 2.03580 -0.00232 0.00000 -0.00586 0.00114 2.03694 R11 2.02937 -0.00012 0.00000 0.00003 0.00003 2.02941 R12 2.60977 0.00035 0.00000 0.00064 -0.00012 2.60965 R13 2.03417 0.00004 0.00000 -0.00011 -0.00012 2.03405 R14 2.03580 -0.00232 0.00000 -0.00586 0.00114 2.03694 R15 2.02937 -0.00012 0.00000 0.00003 0.00003 2.02941 R16 4.04712 0.00009 0.00000 -0.00162 -0.00069 4.04642 A1 2.08816 0.00002 0.00000 -0.00004 -0.00022 2.08794 A2 2.07127 0.00022 0.00000 0.00341 -0.00080 2.07047 A3 2.00719 -0.00034 0.00000 -0.00528 0.00088 2.00808 A4 2.12570 -0.00024 0.00000 -0.00176 0.00085 2.12655 A5 2.04896 0.00013 0.00000 0.00100 -0.00048 2.04848 A6 2.04896 0.00013 0.00000 0.00083 -0.00048 2.04848 A7 1.80383 0.00001 0.00000 0.00013 0.00020 1.80402 A8 2.08816 0.00002 0.00000 0.00040 -0.00022 2.08794 A9 2.07127 0.00022 0.00000 0.00304 -0.00080 2.07047 A10 1.76207 0.00004 0.00000 0.00123 0.00035 1.76242 A11 1.59298 0.00014 0.00000 0.00202 -0.00025 1.59273 A12 2.00719 -0.00034 0.00000 -0.00523 0.00088 2.00808 A13 1.80383 0.00001 0.00000 0.00048 0.00020 1.80402 A14 1.59298 0.00014 0.00000 0.00148 -0.00025 1.59273 A15 1.76207 0.00004 0.00000 0.00163 0.00035 1.76242 A16 2.07127 0.00022 0.00000 0.00341 -0.00080 2.07047 A17 2.08816 0.00002 0.00000 -0.00004 -0.00022 2.08794 A18 2.00719 -0.00034 0.00000 -0.00528 0.00088 2.00808 A19 2.12570 -0.00024 0.00000 -0.00176 0.00085 2.12655 A20 2.04896 0.00013 0.00000 0.00100 -0.00048 2.04848 A21 2.04896 0.00013 0.00000 0.00083 -0.00048 2.04848 A22 2.07127 0.00022 0.00000 0.00304 -0.00080 2.07047 A23 2.08816 0.00002 0.00000 0.00040 -0.00022 2.08794 A24 2.00719 -0.00034 0.00000 -0.00523 0.00088 2.00808 A25 1.80383 0.00001 0.00000 0.00048 0.00020 1.80402 A26 1.76207 0.00004 0.00000 0.00163 0.00035 1.76242 A27 1.59298 0.00014 0.00000 0.00148 -0.00025 1.59273 A28 1.80383 0.00001 0.00000 0.00013 0.00020 1.80402 A29 1.59298 0.00014 0.00000 0.00202 -0.00025 1.59273 A30 1.76207 0.00004 0.00000 0.00123 0.00035 1.76242 D1 3.06926 0.00018 0.00000 0.00075 -0.00041 3.06885 D2 0.30119 0.00011 0.00000 0.00033 0.00004 0.30123 D3 -0.59690 -0.00012 0.00000 -0.00476 -0.00044 -0.59734 D4 2.91823 -0.00019 0.00000 -0.00517 0.00001 2.91823 D5 -1.13033 -0.00012 0.00000 -0.00228 0.00088 -1.12945 D6 -3.06926 -0.00018 0.00000 -0.00408 0.00041 -3.06885 D7 0.59690 0.00012 0.00000 0.00119 0.00044 0.59734 D8 1.63774 -0.00005 0.00000 -0.00182 0.00043 1.63817 D9 -0.30119 -0.00011 0.00000 -0.00363 -0.00004 -0.30123 D10 -2.91823 0.00019 0.00000 0.00164 -0.00001 -2.91823 D11 0.00000 0.00000 0.00000 0.00406 0.00000 0.00000 D12 2.09273 0.00027 0.00000 0.00811 -0.00087 2.09186 D13 -2.16969 -0.00004 0.00000 0.00323 0.00002 -2.16967 D14 2.16969 0.00004 0.00000 0.00507 -0.00002 2.16967 D15 -2.02076 0.00031 0.00000 0.00912 -0.00089 -2.02165 D16 0.00000 0.00000 0.00000 0.00423 0.00000 0.00000 D17 -2.09273 -0.00027 0.00000 0.00030 0.00087 -2.09186 D18 0.00000 0.00000 0.00000 0.00435 0.00000 0.00000 D19 2.02076 -0.00031 0.00000 -0.00053 0.00089 2.02165 D20 1.13033 0.00012 0.00000 -0.00160 -0.00088 1.12945 D21 -1.63774 0.00005 0.00000 -0.00202 -0.00043 -1.63817 D22 -0.59690 -0.00012 0.00000 -0.00476 -0.00044 -0.59734 D23 2.91823 -0.00019 0.00000 -0.00517 0.00001 2.91823 D24 3.06926 0.00018 0.00000 0.00075 -0.00041 3.06885 D25 0.30119 0.00011 0.00000 0.00033 0.00004 0.30123 D26 0.59690 0.00012 0.00000 0.00119 0.00044 0.59734 D27 -3.06926 -0.00018 0.00000 -0.00408 0.00041 -3.06885 D28 -2.91823 0.00019 0.00000 0.00164 -0.00001 -2.91823 D29 -0.30119 -0.00011 0.00000 -0.00363 -0.00004 -0.30123 D30 1.13033 0.00012 0.00000 -0.00160 -0.00088 1.12945 D31 -1.63774 0.00005 0.00000 -0.00202 -0.00043 -1.63817 D32 0.00000 0.00000 0.00000 0.00406 0.00000 0.00000 D33 -2.09273 -0.00027 0.00000 0.00030 0.00087 -2.09186 D34 2.16969 0.00004 0.00000 0.00507 -0.00002 2.16967 D35 -2.16969 -0.00004 0.00000 0.00323 0.00002 -2.16967 D36 2.02076 -0.00031 0.00000 -0.00053 0.00089 2.02165 D37 0.00000 0.00000 0.00000 0.00423 0.00000 0.00000 D38 2.09273 0.00027 0.00000 0.00811 -0.00087 2.09186 D39 0.00000 0.00000 0.00000 0.00435 0.00000 0.00000 D40 -2.02076 0.00031 0.00000 0.00912 -0.00089 -2.02165 D41 -1.13033 -0.00012 0.00000 -0.00228 0.00088 -1.12945 D42 1.63774 -0.00005 0.00000 -0.00182 0.00043 1.63817 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.002947 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy= 1.813196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078329 -0.573743 0.216780 2 6 0 0.103599 0.339867 1.236236 3 6 0 1.193769 0.280466 2.081855 4 6 0 0.914052 -1.570972 3.120602 5 6 0 -0.259504 -2.063500 2.584642 6 6 0 -0.358047 -2.425181 1.255527 7 1 0 -0.972166 -0.535434 -0.377258 8 1 0 -0.764874 0.871488 1.585105 9 1 0 -1.174214 -1.837917 3.105214 10 1 0 0.504342 -2.854249 0.771727 11 1 0 -1.305320 -2.740566 0.859928 12 1 0 0.790236 -0.961928 -0.289957 13 1 0 1.265947 0.967449 2.904131 14 1 0 2.137351 -0.057347 1.685102 15 1 0 1.851457 -1.949668 2.746787 16 1 0 0.932794 -1.237683 4.141318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380967 0.000000 3 C 2.413796 1.380967 0.000000 4 C 3.226681 2.803386 2.141275 0.000000 5 C 2.803386 2.779607 2.803386 1.380967 0.000000 6 C 2.141275 2.803386 3.226681 2.413796 1.380967 7 H 1.073915 2.127625 3.377012 4.106724 3.408185 8 H 2.105315 1.076372 2.105315 3.337987 3.141437 9 H 3.337987 3.141437 3.337987 2.105315 1.076372 10 H 2.418302 3.252497 3.466725 2.707743 2.120237 11 H 2.571822 3.408185 4.106724 3.377012 2.127625 12 H 1.077904 2.120237 2.707743 3.466725 3.252497 13 H 3.377012 2.127625 1.073915 2.571822 3.408185 14 H 2.707743 2.120237 1.077904 2.418302 3.252497 15 H 3.466725 3.252497 2.418302 1.077904 2.120237 16 H 4.106724 3.408185 2.571822 1.073915 2.127625 6 7 8 9 10 6 C 0.000000 7 H 2.571822 0.000000 8 H 3.337987 2.423483 0.000000 9 H 2.105315 3.723560 3.133555 0.000000 10 H 1.077904 2.979454 4.019155 3.048875 0.000000 11 H 1.073915 2.550338 3.723560 2.423483 1.815374 12 H 2.418302 1.815374 3.048875 4.019155 2.188559 13 H 4.106724 4.246802 2.423483 3.723560 4.442135 14 H 3.466725 3.761781 3.048875 4.019155 3.365060 15 H 2.707743 4.442135 4.019155 3.048875 2.556138 16 H 3.377012 4.953741 3.723560 2.423483 3.761781 11 12 13 14 15 11 H 0.000000 12 H 2.979454 0.000000 13 H 4.953741 3.761781 0.000000 14 H 4.442135 2.556138 1.815374 0.000000 15 H 3.761781 3.365060 2.979454 2.188559 0.000000 16 H 4.246802 4.442135 2.550338 2.979454 1.815374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206898 1.070638 0.177660 2 6 0 0.000000 1.389804 -0.412764 3 6 0 -1.206898 1.070638 0.177660 4 6 0 -1.206898 -1.070638 0.177660 5 6 0 0.000000 -1.389804 -0.412764 6 6 0 1.206898 -1.070638 0.177660 7 1 0 2.123401 1.275169 -0.343380 8 1 0 0.000000 1.566777 -1.474487 9 1 0 0.000000 -1.566777 -1.474487 10 1 0 1.278069 -1.094279 1.252952 11 1 0 2.123401 -1.275169 -0.343380 12 1 0 1.278069 1.094279 1.252952 13 1 0 -2.123401 1.275169 -0.343380 14 1 0 -1.278069 1.094279 1.252952 15 1 0 -1.278069 -1.094279 1.252952 16 1 0 -2.123401 -1.275169 -0.343380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340530 3.7576604 2.3795218 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.7929816636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602741257 A.U. after 8 cycles Convg = 0.1564D-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 0.002670094 -0.001189573 -0.000660613 2 6 -0.000976235 0.000558435 0.000410089 3 6 0.002168632 -0.001526302 -0.001395827 4 6 0.002262501 -0.000904987 -0.001744414 5 6 -0.001017092 0.000288004 0.000561814 6 6 0.002763963 -0.000568258 -0.001009201 7 1 0.000414405 -0.000083847 -0.000348947 8 1 -0.000078123 0.000118348 -0.000000918 9 1 -0.000102308 -0.000041730 0.000088893 10 1 -0.002673007 0.000636691 0.000827531 11 1 0.000374977 -0.000344819 -0.000202529 12 1 -0.002620726 0.000982736 0.000633383 13 1 0.000499674 -0.000026590 -0.000223931 14 1 -0.002047360 0.001367749 0.001474018 15 1 -0.002099641 0.001021704 0.001668166 16 1 0.000460246 -0.000287561 -0.000077514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763963 RMS 0.001232989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002763433 RMS 0.000627624 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- 0.00583 0.01401 0.01666 0.01760 0.01983 Eigenvalues --- 0.04010 0.04066 0.05262 0.05346 0.05366 Eigenvalues --- 0.06284 0.06417 0.06598 0.06735 0.07556 Eigenvalues --- 0.07838 0.07859 0.08182 0.08281 0.08688 Eigenvalues --- 0.09608 0.09812 0.10135 0.14951 0.14974 Eigenvalues --- 0.15897 0.19273 0.20744 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34455 Eigenvalues --- 0.34598 0.35350 0.38590 0.39025 0.40625 Eigenvalues --- 0.42223 0.456741000.000001000.000001000.00000 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 0.00299 0.00000 0.00000 -0.00299 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00299 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00299 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00941 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00877 0.01087 -0.00941 A10 A11 A12 A13 A14 1 -0.01014 0.01355 0.00119 0.00877 -0.01355 A15 A16 A17 A18 A19 1 0.01014 0.00941 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 -0.00941 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01014 -0.01355 -0.00877 0.01355 A30 D1 D2 D3 D4 1 -0.01014 -0.08359 -0.08269 -0.08939 -0.08849 D5 D6 D7 D8 D9 1 -0.09720 -0.08359 -0.08939 -0.09630 -0.08269 D10 D11 D12 D13 D14 1 -0.08849 0.20361 0.21094 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21518 0.21209 0.21094 0.21826 0.21518 D20 D21 D22 D23 D24 1 -0.09720 -0.09630 -0.08939 -0.08849 -0.08359 D25 D26 D27 D28 D29 1 -0.08269 -0.08939 -0.08359 -0.08849 -0.08269 D30 D31 D32 D33 D34 1 -0.09720 -0.09630 0.20361 0.21094 0.20785 D35 D36 D37 D38 D39 1 0.20785 0.21518 0.21209 0.21094 0.21826 D40 D41 D42 1 0.21518 -0.09720 -0.09630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.00299 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 0.00008 0.01666 4 R4 -0.05309 -0.00299 -0.00014 0.01760 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58310 0.00000 0.00000 0.04010 7 R7 -0.00411 0.00000 0.00000 0.04066 8 R8 -0.00302 0.00000 0.00000 0.05262 9 R9 -0.05309 0.00299 -0.00061 0.05346 10 R10 -0.00302 0.00000 0.00000 0.05366 11 R11 -0.00411 0.00000 0.00000 0.06284 12 R12 0.05309 -0.00299 0.00000 0.06417 13 R13 0.00000 0.00000 0.00000 0.06598 14 R14 0.00302 0.00000 0.00000 0.06735 15 R15 0.00411 0.00000 0.00154 0.07556 16 R16 -0.58310 0.00000 0.00041 0.07838 17 A1 -0.04429 -0.01087 0.00000 0.07859 18 A2 -0.01410 0.00941 0.00000 0.08182 19 A3 -0.02089 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08688 21 A5 -0.00671 0.00443 -0.00008 0.09608 22 A6 0.00671 -0.00443 0.00000 0.09812 23 A7 -0.11000 -0.00877 -0.00010 0.10135 24 A8 0.04429 0.01087 0.00000 0.14951 25 A9 0.01410 -0.00941 0.00000 0.14974 26 A10 -0.04310 -0.01014 0.00000 0.15897 27 A11 -0.00048 0.01355 0.00000 0.19273 28 A12 0.02089 0.00119 -0.00081 0.20744 29 A13 -0.11000 0.00877 0.00000 0.34436 30 A14 -0.00048 -0.01355 0.00000 0.34436 31 A15 -0.04310 0.01014 0.00000 0.34436 32 A16 0.01410 0.00941 0.00000 0.34441 33 A17 0.04429 -0.01087 0.00000 0.34441 34 A18 0.02089 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00010 0.34455 36 A20 0.00671 0.00443 0.00000 0.34598 37 A21 -0.00671 -0.00443 -0.00067 0.35350 38 A22 -0.01410 -0.00941 0.00000 0.38590 39 A23 -0.04429 0.01087 -0.00489 0.39025 40 A24 -0.02089 0.00119 0.00000 0.40625 41 A25 0.11000 0.00877 0.00000 0.42223 42 A26 0.04310 0.01014 0.00259 0.45674 43 A27 0.00048 -0.01355 0.000001000.00000 44 A28 0.11000 -0.00877 0.000001000.00000 45 A29 0.00048 0.01355 0.000001000.00000 46 A30 0.04310 -0.01014 0.000001000.00000 47 D1 0.16510 -0.08359 0.000001000.00000 48 D2 0.16373 -0.08269 0.000001000.00000 49 D3 -0.00555 -0.08939 0.000001000.00000 50 D4 -0.00691 -0.08849 0.000001000.00000 51 D5 0.05531 -0.09720 0.000001000.00000 52 D6 0.16510 -0.08359 0.000001000.00000 53 D7 -0.00555 -0.08939 0.000001000.00000 54 D8 0.05394 -0.09630 0.000001000.00000 55 D9 0.16373 -0.08269 0.000001000.00000 56 D10 -0.00691 -0.08849 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00324 0.21094 0.000001000.00000 59 D13 0.01297 0.20785 0.000001000.00000 60 D14 -0.01297 0.20785 0.000001000.00000 61 D15 -0.01621 0.21518 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00324 0.21094 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01621 0.21518 0.000001000.00000 66 D20 -0.05531 -0.09720 0.000001000.00000 67 D21 -0.05394 -0.09630 0.000001000.00000 68 D22 0.00555 -0.08939 0.000001000.00000 69 D23 0.00691 -0.08849 0.000001000.00000 70 D24 -0.16510 -0.08359 0.000001000.00000 71 D25 -0.16373 -0.08269 0.000001000.00000 72 D26 0.00555 -0.08939 0.000001000.00000 73 D27 -0.16510 -0.08359 0.000001000.00000 74 D28 0.00691 -0.08849 0.000001000.00000 75 D29 -0.16373 -0.08269 0.000001000.00000 76 D30 0.05531 -0.09720 0.000001000.00000 77 D31 0.05394 -0.09630 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00324 0.21094 0.000001000.00000 80 D34 0.01297 0.20785 0.000001000.00000 81 D35 -0.01297 0.20785 0.000001000.00000 82 D36 -0.01621 0.21518 0.000001000.00000 83 D37 0.00000 0.21209 0.000001000.00000 84 D38 0.00324 0.21094 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01621 0.21518 0.000001000.00000 87 D41 -0.05531 -0.09720 0.000001000.00000 88 D42 -0.05394 -0.09630 0.000001000.00000 RFO step: Lambda0=5.830587784D-03 Lambda=-1.22249918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539564 RMS(Int)= 0.00002027 Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60965 0.00044 0.00000 0.00095 -0.00070 2.60895 R2 2.02941 -0.00015 0.00000 0.00003 0.00003 2.02943 R3 2.03694 -0.00276 0.00000 -0.00706 0.00605 2.04300 R4 2.60965 0.00044 0.00000 0.00073 -0.00070 2.60895 R5 2.03405 0.00012 0.00000 -0.00011 -0.00012 2.03393 R6 4.04642 0.00012 0.00000 -0.00220 -0.00049 4.04594 R7 2.02941 -0.00015 0.00000 0.00003 0.00003 2.02943 R8 2.03694 -0.00276 0.00000 -0.00706 0.00605 2.04300 R9 2.60965 0.00044 0.00000 0.00095 -0.00070 2.60895 R10 2.03694 -0.00276 0.00000 -0.00706 0.00605 2.04300 R11 2.02941 -0.00015 0.00000 0.00003 0.00003 2.02943 R12 2.60965 0.00044 0.00000 0.00073 -0.00070 2.60895 R13 2.03405 0.00012 0.00000 -0.00011 -0.00012 2.03393 R14 2.03694 -0.00276 0.00000 -0.00706 0.00605 2.04300 R15 2.02941 -0.00015 0.00000 0.00003 0.00003 2.02943 R16 4.04642 0.00012 0.00000 -0.00220 -0.00049 4.04594 A1 2.08794 0.00003 0.00000 0.00005 -0.00030 2.08764 A2 2.07047 0.00028 0.00000 0.00433 -0.00354 2.06694 A3 2.00808 -0.00041 0.00000 -0.00641 0.00511 2.01319 A4 2.12655 -0.00040 0.00000 -0.00243 0.00244 2.12899 A5 2.04848 0.00021 0.00000 0.00135 -0.00142 2.04706 A6 2.04848 0.00021 0.00000 0.00102 -0.00142 2.04706 A7 1.80402 0.00003 0.00000 -0.00007 0.00006 1.80408 A8 2.08794 0.00003 0.00000 0.00086 -0.00030 2.08764 A9 2.07047 0.00028 0.00000 0.00363 -0.00354 2.06694 A10 1.76242 0.00000 0.00000 0.00071 -0.00093 1.76149 A11 1.59273 0.00015 0.00000 0.00276 -0.00148 1.59125 A12 2.00808 -0.00041 0.00000 -0.00632 0.00511 2.01319 A13 1.80402 0.00003 0.00000 0.00059 0.00006 1.80408 A14 1.59273 0.00015 0.00000 0.00175 -0.00148 1.59125 A15 1.76242 0.00000 0.00000 0.00146 -0.00093 1.76149 A16 2.07047 0.00028 0.00000 0.00433 -0.00354 2.06694 A17 2.08794 0.00003 0.00000 0.00005 -0.00030 2.08764 A18 2.00808 -0.00041 0.00000 -0.00641 0.00511 2.01319 A19 2.12655 -0.00040 0.00000 -0.00243 0.00244 2.12899 A20 2.04848 0.00021 0.00000 0.00135 -0.00142 2.04706 A21 2.04848 0.00021 0.00000 0.00102 -0.00142 2.04706 A22 2.07047 0.00028 0.00000 0.00363 -0.00354 2.06694 A23 2.08794 0.00003 0.00000 0.00086 -0.00030 2.08764 A24 2.00808 -0.00041 0.00000 -0.00632 0.00511 2.01319 A25 1.80402 0.00003 0.00000 0.00059 0.00006 1.80408 A26 1.76242 0.00000 0.00000 0.00146 -0.00093 1.76149 A27 1.59273 0.00015 0.00000 0.00175 -0.00148 1.59125 A28 1.80402 0.00003 0.00000 -0.00007 0.00006 1.80408 A29 1.59273 0.00015 0.00000 0.00276 -0.00148 1.59125 A30 1.76242 0.00000 0.00000 0.00071 -0.00093 1.76149 D1 3.06885 0.00021 0.00000 -0.00057 -0.00274 3.06610 D2 0.30123 0.00011 0.00000 -0.00065 -0.00120 0.30003 D3 -0.59734 -0.00012 0.00000 -0.00665 0.00139 -0.59595 D4 2.91823 -0.00022 0.00000 -0.00673 0.00293 2.92117 D5 -1.12945 -0.00017 0.00000 -0.00444 0.00149 -1.12796 D6 -3.06885 -0.00021 0.00000 -0.00568 0.00274 -3.06610 D7 0.59734 0.00012 0.00000 -0.00002 -0.00139 0.59595 D8 1.63817 -0.00007 0.00000 -0.00429 -0.00006 1.63811 D9 -0.30123 -0.00011 0.00000 -0.00553 0.00120 -0.30003 D10 -2.91823 0.00022 0.00000 0.00012 -0.00293 -2.92117 D11 0.00000 0.00000 0.00000 0.00760 0.00000 0.00000 D12 2.09186 0.00034 0.00000 0.01271 -0.00410 2.08777 D13 -2.16967 -0.00004 0.00000 0.00670 0.00070 -2.16897 D14 2.16967 0.00004 0.00000 0.00882 -0.00070 2.16897 D15 -2.02165 0.00038 0.00000 0.01393 -0.00480 -2.02644 D16 0.00000 0.00000 0.00000 0.00792 0.00000 0.00000 D17 -2.09186 -0.00034 0.00000 0.00305 0.00410 -2.08777 D18 0.00000 0.00000 0.00000 0.00815 0.00000 0.00000 D19 2.02165 -0.00038 0.00000 0.00215 0.00480 2.02644 D20 1.12945 0.00017 0.00000 -0.00283 -0.00149 1.12796 D21 -1.63817 0.00007 0.00000 -0.00291 0.00006 -1.63811 D22 -0.59734 -0.00012 0.00000 -0.00665 0.00139 -0.59595 D23 2.91823 -0.00022 0.00000 -0.00673 0.00293 2.92117 D24 3.06885 0.00021 0.00000 -0.00057 -0.00274 3.06610 D25 0.30123 0.00011 0.00000 -0.00065 -0.00120 0.30003 D26 0.59734 0.00012 0.00000 -0.00002 -0.00139 0.59595 D27 -3.06885 -0.00021 0.00000 -0.00568 0.00274 -3.06610 D28 -2.91823 0.00022 0.00000 0.00012 -0.00293 -2.92117 D29 -0.30123 -0.00011 0.00000 -0.00553 0.00120 -0.30003 D30 1.12945 0.00017 0.00000 -0.00283 -0.00149 1.12796 D31 -1.63817 0.00007 0.00000 -0.00291 0.00006 -1.63811 D32 0.00000 0.00000 0.00000 0.00760 0.00000 0.00000 D33 -2.09186 -0.00034 0.00000 0.00305 0.00410 -2.08777 D34 2.16967 0.00004 0.00000 0.00882 -0.00070 2.16897 D35 -2.16967 -0.00004 0.00000 0.00670 0.00070 -2.16897 D36 2.02165 -0.00038 0.00000 0.00215 0.00480 2.02644 D37 0.00000 0.00000 0.00000 0.00792 0.00000 0.00000 D38 2.09186 0.00034 0.00000 0.01271 -0.00410 2.08777 D39 0.00000 0.00000 0.00000 0.00815 0.00000 0.00000 D40 -2.02165 0.00038 0.00000 0.01393 -0.00480 -2.02644 D41 -1.12945 -0.00017 0.00000 -0.00444 0.00149 -1.12796 D42 1.63817 -0.00007 0.00000 -0.00429 -0.00006 1.63811 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.008191 0.001800 NO RMS Displacement 0.002545 0.001200 NO Predicted change in Energy= 1.496539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080855 -0.573074 0.217556 2 6 0 0.102911 0.340035 1.236629 3 6 0 1.191766 0.281484 2.083396 4 6 0 0.912082 -1.569731 3.122018 5 6 0 -0.260157 -2.063098 2.584904 6 6 0 -0.360539 -2.424290 1.256178 7 1 0 -0.976043 -0.534555 -0.374455 8 1 0 -0.765594 0.871386 1.585643 9 1 0 -1.174818 -1.837253 3.105322 10 1 0 0.506330 -2.852304 0.772302 11 1 0 -1.308908 -2.737774 0.861659 12 1 0 0.791789 -0.962858 -0.287769 13 1 0 1.261613 0.968021 2.906264 14 1 0 2.136606 -0.059820 1.683922 15 1 0 1.851147 -1.949265 2.743993 16 1 0 0.928748 -1.235198 4.142377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380597 0.000000 3 C 2.414787 1.380597 0.000000 4 C 3.227251 2.802973 2.141018 0.000000 5 C 2.802973 2.779337 2.802973 1.380597 0.000000 6 C 2.141018 2.802973 3.227251 2.414787 1.380597 7 H 1.073928 2.127120 3.377328 4.106328 3.406866 8 H 2.104043 1.076311 2.104043 3.336780 3.140890 9 H 3.336780 3.140890 3.336780 2.104043 1.076311 10 H 2.418143 3.251057 3.465460 2.707544 2.120347 11 H 2.570779 3.406866 4.106328 3.377328 2.127120 12 H 1.081107 2.120347 2.707544 3.465460 3.251057 13 H 3.377328 2.127120 1.073928 2.570779 3.406866 14 H 2.707544 2.120347 1.081107 2.418143 3.251057 15 H 3.465460 3.251057 2.418143 1.081107 2.120347 16 H 4.106328 3.406866 2.570779 1.073928 2.127120 6 7 8 9 10 6 C 0.000000 7 H 2.570779 0.000000 8 H 3.336780 2.421352 0.000000 9 H 2.104043 3.720938 3.132670 0.000000 10 H 1.081107 2.980677 4.018106 3.049519 0.000000 11 H 1.073928 2.548126 3.720938 2.421352 1.821041 12 H 2.418143 1.821041 3.049519 4.018106 2.185233 13 H 4.106328 4.245934 2.421352 3.720938 4.440622 14 H 3.465460 3.761765 3.049519 4.018106 3.359586 15 H 2.707544 4.440622 4.018106 3.049519 2.551779 16 H 3.377328 4.951858 3.720938 2.421352 3.761765 11 12 13 14 15 11 H 0.000000 12 H 2.980677 0.000000 13 H 4.951858 3.761765 0.000000 14 H 4.440622 2.551779 1.821041 0.000000 15 H 3.761765 3.359586 2.980677 2.185233 0.000000 16 H 4.245934 4.440622 2.548126 2.980677 1.821041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207393 1.070509 0.176969 2 6 0 0.000000 1.389668 -0.411578 3 6 0 -1.207393 1.070509 0.176969 4 6 0 -1.207393 -1.070509 0.176969 5 6 0 0.000000 -1.389668 -0.411578 6 6 0 1.207393 -1.070509 0.176969 7 1 0 2.122967 1.274063 -0.346111 8 1 0 0.000000 1.566335 -1.473290 9 1 0 0.000000 -1.566335 -1.473290 10 1 0 1.275889 -1.092616 1.255677 11 1 0 2.122967 -1.274063 -0.346111 12 1 0 1.275889 1.092616 1.255677 13 1 0 -2.122967 1.274063 -0.346111 14 1 0 -1.275889 1.092616 1.255677 15 1 0 -1.275889 -1.092616 1.255677 16 1 0 -2.122967 -1.274063 -0.346111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332293 3.7592904 2.3797859 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.7848519788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602592156 A.U. after 8 cycles Convg = 0.5552D-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 0.005011606 -0.002129549 -0.001317435 2 6 -0.001860741 0.001032034 0.000796468 3 6 0.004095017 -0.002745035 -0.002661285 4 6 0.004238065 -0.001798199 -0.003192506 5 6 -0.001929426 0.000577409 0.001051535 6 6 0.005154655 -0.001182713 -0.001848656 7 1 0.000758003 -0.000165519 -0.000620137 8 1 -0.000189934 0.000256406 0.000012113 9 1 -0.000239838 -0.000073909 0.000197435 10 1 -0.004943991 0.001195933 0.001519856 11 1 0.000690927 -0.000609490 -0.000371047 12 1 -0.004852791 0.001799587 0.001181177 13 1 0.000903734 -0.000067661 -0.000406475 14 1 -0.003790372 0.002512996 0.002738832 15 1 -0.003881572 0.001909343 0.003077511 16 1 0.000836658 -0.000511633 -0.000157385 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154655 RMS 0.002294713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005117983 RMS 0.001164476 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- 0.00583 0.01401 0.01680 0.01767 0.01984 Eigenvalues --- 0.04013 0.04062 0.05230 0.05264 0.05377 Eigenvalues --- 0.06291 0.06416 0.06605 0.06733 0.07521 Eigenvalues --- 0.07778 0.07866 0.08183 0.08282 0.08693 Eigenvalues --- 0.09807 0.09839 0.10107 0.14949 0.14973 Eigenvalues --- 0.15896 0.19294 0.20519 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34455 Eigenvalues --- 0.34598 0.35352 0.38595 0.38819 0.40637 Eigenvalues --- 0.42224 0.456541000.000001000.000001000.00000 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 0.00298 0.00000 0.00000 -0.00298 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00298 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00298 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00943 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00877 0.01088 -0.00943 A10 A11 A12 A13 A14 1 -0.01014 0.01353 0.00119 0.00877 -0.01353 A15 A16 A17 A18 A19 1 0.01014 0.00943 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 -0.00943 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01014 -0.01353 -0.00877 0.01353 A30 D1 D2 D3 D4 1 -0.01014 -0.08359 -0.08269 -0.08937 -0.08847 D5 D6 D7 D8 D9 1 -0.09719 -0.08359 -0.08937 -0.09629 -0.08268 D10 D11 D12 D13 D14 1 -0.08847 0.20358 0.21093 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21520 0.21212 0.21093 0.21828 0.21520 D20 D21 D22 D23 D24 1 -0.09719 -0.09629 -0.08937 -0.08847 -0.08359 D25 D26 D27 D28 D29 1 -0.08269 -0.08937 -0.08359 -0.08847 -0.08268 D30 D31 D32 D33 D34 1 -0.09719 -0.09629 0.20358 0.21093 0.20785 D35 D36 D37 D38 D39 1 0.20785 0.21520 0.21212 0.21093 0.21828 D40 D41 D42 1 0.21520 -0.09719 -0.09629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.00298 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 0.00007 0.01680 4 R4 -0.05306 -0.00298 -0.00023 0.01767 5 R5 0.00000 0.00000 0.00000 0.01984 6 R6 0.58320 0.00000 0.00000 0.04013 7 R7 -0.00411 0.00000 0.00000 0.04062 8 R8 -0.00302 0.00000 0.00126 0.05230 9 R9 -0.05306 0.00298 0.00000 0.05264 10 R10 -0.00302 0.00000 0.00000 0.05377 11 R11 -0.00411 0.00000 0.00000 0.06291 12 R12 0.05306 -0.00298 0.00000 0.06416 13 R13 0.00000 0.00000 0.00000 0.06605 14 R14 0.00302 0.00000 0.00000 0.06733 15 R15 0.00411 0.00000 0.00240 0.07521 16 R16 -0.58320 0.00000 0.00147 0.07778 17 A1 -0.04419 -0.01088 0.00000 0.07866 18 A2 -0.01391 0.00943 0.00000 0.08183 19 A3 -0.02087 -0.00119 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08693 21 A5 -0.00669 0.00443 0.00000 0.09807 22 A6 0.00669 -0.00443 -0.00058 0.09839 23 A7 -0.11005 -0.00877 0.00014 0.10107 24 A8 0.04419 0.01088 0.00000 0.14949 25 A9 0.01391 -0.00943 0.00000 0.14973 26 A10 -0.04322 -0.01014 0.00000 0.15896 27 A11 -0.00069 0.01353 0.00000 0.19294 28 A12 0.02087 0.00119 -0.00166 0.20519 29 A13 -0.11005 0.00877 0.00000 0.34436 30 A14 -0.00069 -0.01353 0.00000 0.34436 31 A15 -0.04322 0.01014 0.00000 0.34436 32 A16 0.01391 0.00943 0.00000 0.34441 33 A17 0.04419 -0.01088 0.00000 0.34441 34 A18 0.02087 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00019 0.34455 36 A20 0.00669 0.00443 0.00000 0.34598 37 A21 -0.00669 -0.00443 -0.00105 0.35352 38 A22 -0.01391 -0.00943 0.00000 0.38595 39 A23 -0.04419 0.01088 -0.00915 0.38819 40 A24 -0.02087 0.00119 0.00000 0.40637 41 A25 0.11005 0.00877 0.00000 0.42224 42 A26 0.04322 0.01014 0.00467 0.45654 43 A27 0.00069 -0.01353 0.000001000.00000 44 A28 0.11005 -0.00877 0.000001000.00000 45 A29 0.00069 0.01353 0.000001000.00000 46 A30 0.04322 -0.01014 0.000001000.00000 47 D1 0.16506 -0.08359 0.000001000.00000 48 D2 0.16370 -0.08269 0.000001000.00000 49 D3 -0.00548 -0.08937 0.000001000.00000 50 D4 -0.00684 -0.08847 0.000001000.00000 51 D5 0.05514 -0.09719 0.000001000.00000 52 D6 0.16506 -0.08359 0.000001000.00000 53 D7 -0.00548 -0.08937 0.000001000.00000 54 D8 0.05378 -0.09629 0.000001000.00000 55 D9 0.16370 -0.08268 0.000001000.00000 56 D10 -0.00684 -0.08847 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00319 0.21093 0.000001000.00000 59 D13 0.01298 0.20785 0.000001000.00000 60 D14 -0.01298 0.20785 0.000001000.00000 61 D15 -0.01616 0.21520 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 0.00319 0.21093 0.000001000.00000 64 D18 0.00000 0.21828 0.000001000.00000 65 D19 0.01616 0.21520 0.000001000.00000 66 D20 -0.05514 -0.09719 0.000001000.00000 67 D21 -0.05378 -0.09629 0.000001000.00000 68 D22 0.00548 -0.08937 0.000001000.00000 69 D23 0.00684 -0.08847 0.000001000.00000 70 D24 -0.16506 -0.08359 0.000001000.00000 71 D25 -0.16370 -0.08269 0.000001000.00000 72 D26 0.00548 -0.08937 0.000001000.00000 73 D27 -0.16506 -0.08359 0.000001000.00000 74 D28 0.00684 -0.08847 0.000001000.00000 75 D29 -0.16370 -0.08268 0.000001000.00000 76 D30 0.05514 -0.09719 0.000001000.00000 77 D31 0.05378 -0.09629 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00319 0.21093 0.000001000.00000 80 D34 0.01298 0.20785 0.000001000.00000 81 D35 -0.01298 0.20785 0.000001000.00000 82 D36 -0.01616 0.21520 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 0.00319 0.21093 0.000001000.00000 85 D39 0.00000 0.21828 0.000001000.00000 86 D40 0.01616 0.21520 0.000001000.00000 87 D41 -0.05514 -0.09719 0.000001000.00000 88 D42 -0.05378 -0.09629 0.000001000.00000 RFO step: Lambda0=5.829706193D-03 Lambda=-4.20593219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458207 RMS(Int)= 0.00002886 Iteration 2 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60895 0.00083 0.00000 0.00161 0.00122 2.61017 R2 2.02943 -0.00030 0.00000 0.00000 0.00000 2.02943 R3 2.04300 -0.00512 0.00000 -0.01312 -0.01002 2.03298 R4 2.60895 0.00083 0.00000 0.00156 0.00122 2.61017 R5 2.03393 0.00028 0.00000 0.00009 0.00009 2.03402 R6 4.04594 0.00029 0.00000 -0.00172 -0.00131 4.04463 R7 2.02943 -0.00030 0.00000 0.00000 0.00000 2.02943 R8 2.04300 -0.00512 0.00000 -0.01312 -0.01002 2.03298 R9 2.60895 0.00083 0.00000 0.00161 0.00122 2.61017 R10 2.04300 -0.00512 0.00000 -0.01312 -0.01002 2.03298 R11 2.02943 -0.00030 0.00000 0.00000 0.00000 2.02943 R12 2.60895 0.00083 0.00000 0.00156 0.00122 2.61017 R13 2.03393 0.00028 0.00000 0.00009 0.00009 2.03402 R14 2.04300 -0.00512 0.00000 -0.01312 -0.01002 2.03298 R15 2.02943 -0.00030 0.00000 0.00000 0.00000 2.02943 R16 4.04594 0.00029 0.00000 -0.00172 -0.00131 4.04463 A1 2.08764 0.00005 0.00000 0.00040 0.00032 2.08795 A2 2.06694 0.00052 0.00000 0.00751 0.00564 2.07258 A3 2.01319 -0.00074 0.00000 -0.01144 -0.00871 2.00448 A4 2.12899 -0.00082 0.00000 -0.00517 -0.00401 2.12498 A5 2.04706 0.00042 0.00000 0.00287 0.00221 2.04927 A6 2.04706 0.00042 0.00000 0.00279 0.00221 2.04927 A7 1.80408 0.00006 0.00000 0.00021 0.00023 1.80431 A8 2.08764 0.00005 0.00000 0.00060 0.00032 2.08795 A9 2.06694 0.00052 0.00000 0.00734 0.00564 2.07258 A10 1.76149 -0.00001 0.00000 0.00246 0.00208 1.76357 A11 1.59125 0.00027 0.00000 0.00387 0.00285 1.59410 A12 2.01319 -0.00074 0.00000 -0.01142 -0.00871 2.00448 A13 1.80408 0.00006 0.00000 0.00037 0.00023 1.80431 A14 1.59125 0.00027 0.00000 0.00363 0.00285 1.59410 A15 1.76149 -0.00001 0.00000 0.00264 0.00208 1.76357 A16 2.06694 0.00052 0.00000 0.00751 0.00564 2.07258 A17 2.08764 0.00005 0.00000 0.00040 0.00032 2.08795 A18 2.01319 -0.00074 0.00000 -0.01144 -0.00871 2.00448 A19 2.12899 -0.00082 0.00000 -0.00517 -0.00401 2.12498 A20 2.04706 0.00042 0.00000 0.00287 0.00221 2.04927 A21 2.04706 0.00042 0.00000 0.00279 0.00221 2.04927 A22 2.06694 0.00052 0.00000 0.00734 0.00564 2.07258 A23 2.08764 0.00005 0.00000 0.00060 0.00032 2.08795 A24 2.01319 -0.00074 0.00000 -0.01142 -0.00871 2.00448 A25 1.80408 0.00006 0.00000 0.00037 0.00023 1.80431 A26 1.76149 -0.00001 0.00000 0.00264 0.00208 1.76357 A27 1.59125 0.00027 0.00000 0.00363 0.00285 1.59410 A28 1.80408 0.00006 0.00000 0.00021 0.00023 1.80431 A29 1.59125 0.00027 0.00000 0.00387 0.00285 1.59410 A30 1.76149 -0.00001 0.00000 0.00246 0.00208 1.76357 D1 3.06610 0.00038 0.00000 0.00516 0.00464 3.07074 D2 0.30003 0.00018 0.00000 0.00300 0.00287 0.30290 D3 -0.59595 -0.00020 0.00000 -0.00552 -0.00361 -0.59956 D4 2.92117 -0.00039 0.00000 -0.00768 -0.00539 2.91578 D5 -1.12796 -0.00033 0.00000 -0.00314 -0.00174 -1.12970 D6 -3.06610 -0.00038 0.00000 -0.00663 -0.00464 -3.07074 D7 0.59595 0.00020 0.00000 0.00394 0.00361 0.59956 D8 1.63811 -0.00014 0.00000 -0.00096 0.00003 1.63814 D9 -0.30003 -0.00018 0.00000 -0.00446 -0.00287 -0.30290 D10 -2.92117 0.00039 0.00000 0.00612 0.00539 -2.91578 D11 0.00000 0.00000 0.00000 0.00180 0.00000 0.00000 D12 2.08777 0.00063 0.00000 0.01070 0.00672 2.09449 D13 -2.16897 -0.00007 0.00000 0.00010 -0.00132 -2.17029 D14 2.16897 0.00007 0.00000 0.00357 0.00132 2.17029 D15 -2.02644 0.00070 0.00000 0.01248 0.00804 -2.01840 D16 0.00000 0.00000 0.00000 0.00187 0.00000 0.00000 D17 -2.08777 -0.00063 0.00000 -0.00698 -0.00672 -2.09449 D18 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D19 2.02644 -0.00070 0.00000 -0.00867 -0.00804 2.01840 D20 1.12796 0.00033 0.00000 0.00142 0.00174 1.12970 D21 -1.63811 0.00014 0.00000 -0.00074 -0.00003 -1.63814 D22 -0.59595 -0.00020 0.00000 -0.00552 -0.00361 -0.59956 D23 2.92117 -0.00039 0.00000 -0.00768 -0.00539 2.91578 D24 3.06610 0.00038 0.00000 0.00516 0.00464 3.07074 D25 0.30003 0.00018 0.00000 0.00300 0.00287 0.30290 D26 0.59595 0.00020 0.00000 0.00394 0.00361 0.59956 D27 -3.06610 -0.00038 0.00000 -0.00663 -0.00464 -3.07074 D28 -2.92117 0.00039 0.00000 0.00612 0.00539 -2.91578 D29 -0.30003 -0.00018 0.00000 -0.00446 -0.00287 -0.30290 D30 1.12796 0.00033 0.00000 0.00142 0.00174 1.12970 D31 -1.63811 0.00014 0.00000 -0.00074 -0.00003 -1.63814 D32 0.00000 0.00000 0.00000 0.00180 0.00000 0.00000 D33 -2.08777 -0.00063 0.00000 -0.00698 -0.00672 -2.09449 D34 2.16897 0.00007 0.00000 0.00357 0.00132 2.17029 D35 -2.16897 -0.00007 0.00000 0.00010 -0.00132 -2.17029 D36 2.02644 -0.00070 0.00000 -0.00867 -0.00804 2.01840 D37 0.00000 0.00000 0.00000 0.00187 0.00000 0.00000 D38 2.08777 0.00063 0.00000 0.01070 0.00672 2.09449 D39 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D40 -2.02644 0.00070 0.00000 0.01248 0.00804 -2.01840 D41 -1.12796 -0.00033 0.00000 -0.00314 -0.00174 -1.12970 D42 1.63811 -0.00014 0.00000 -0.00096 0.00003 1.63814 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.012078 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-1.989641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079785 -0.573396 0.217984 2 6 0 0.101228 0.340856 1.237400 3 6 0 1.192011 0.280610 2.082617 4 6 0 0.912418 -1.570007 3.120904 5 6 0 -0.261870 -2.062478 2.585788 6 6 0 -0.359379 -2.424013 1.256271 7 1 0 -0.972594 -0.534709 -0.377600 8 1 0 -0.767162 0.872677 1.586122 9 1 0 -1.176564 -1.837137 3.106460 10 1 0 0.499938 -2.854168 0.772641 11 1 0 -1.305940 -2.741115 0.860302 12 1 0 0.786080 -0.960207 -0.289964 13 1 0 1.265765 0.968339 2.904149 14 1 0 2.134867 -0.054502 1.687547 15 1 0 1.848725 -1.948464 2.750152 16 1 0 0.932419 -1.238068 4.142051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381242 0.000000 3 C 2.413224 1.381242 0.000000 4 C 3.225623 2.803037 2.140326 0.000000 5 C 2.803037 2.779569 2.803037 1.381242 0.000000 6 C 2.140326 2.803037 3.225623 2.413224 1.381242 7 H 1.073929 2.127894 3.376822 4.106658 3.408940 8 H 2.106042 1.076356 2.106042 3.338151 3.141622 9 H 3.338151 3.141622 3.338151 2.106042 1.076356 10 H 2.417777 3.253176 3.467253 2.708053 2.120054 11 H 2.571971 3.408940 4.106658 3.376822 2.127894 12 H 1.075805 2.120054 2.708053 3.467253 3.253176 13 H 3.376822 2.127894 1.073929 2.571971 3.408940 14 H 2.708053 2.120054 1.075805 2.417777 3.253176 15 H 3.467253 3.253176 2.417777 1.075805 2.120054 16 H 4.106658 3.408940 2.571971 1.073929 2.127894 6 7 8 9 10 6 C 0.000000 7 H 2.571971 0.000000 8 H 3.338151 2.424694 0.000000 9 H 2.106042 3.725130 3.134028 0.000000 10 H 1.075805 2.978472 4.019537 3.048233 0.000000 11 H 1.073929 2.551813 3.725130 2.424694 1.811536 12 H 2.417777 1.811536 3.048233 4.019537 2.190456 13 H 4.106658 4.247267 2.424694 3.725130 4.443127 14 H 3.467253 3.761880 3.048233 4.019537 3.368706 15 H 2.708053 4.443127 4.019537 3.048233 2.559312 16 H 3.376822 4.954899 3.725130 2.424694 3.761880 11 12 13 14 15 11 H 0.000000 12 H 2.978472 0.000000 13 H 4.954899 3.761880 0.000000 14 H 4.443127 2.559312 1.811536 0.000000 15 H 3.761880 3.368706 2.978472 2.190456 0.000000 16 H 4.247267 4.443127 2.551813 2.978472 1.811536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206612 1.070163 0.178035 2 6 0 0.000000 1.389785 -0.413370 3 6 0 -1.206612 1.070163 0.178035 4 6 0 -1.206612 -1.070163 0.178035 5 6 0 0.000000 -1.389785 -0.413370 6 6 0 1.206612 -1.070163 0.178035 7 1 0 2.123633 1.275907 -0.341643 8 1 0 0.000000 1.567014 -1.475035 9 1 0 0.000000 -1.567014 -1.475035 10 1 0 1.279656 -1.095228 1.251065 11 1 0 2.123633 -1.275907 -0.341643 12 1 0 1.279656 1.095228 1.251065 13 1 0 -2.123633 1.275907 -0.341643 14 1 0 -1.279656 1.095228 1.251065 15 1 0 -1.279656 -1.095228 1.251065 16 1 0 -2.123633 -1.275907 -0.341643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346620 3.7586312 2.3800308 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8200464262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602791049 A.U. after 8 cycles Convg = 0.9145D-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 0.001159756 -0.000488494 -0.000289458 2 6 -0.000432109 0.000244321 0.000182826 3 6 0.000933481 -0.000640437 -0.000621209 4 6 0.000967564 -0.000414844 -0.000747777 5 6 -0.000449382 0.000129992 0.000246970 6 6 0.001193839 -0.000262901 -0.000416027 7 1 0.000180380 -0.000050181 -0.000149815 8 1 -0.000043146 0.000058661 0.000002561 9 1 -0.000054600 -0.000017155 0.000045098 10 1 -0.001153575 0.000269199 0.000344599 11 1 0.000166572 -0.000141575 -0.000098539 12 1 -0.001131341 0.000416360 0.000262034 13 1 0.000220911 -0.000022965 -0.000090390 14 1 -0.000871610 0.000590769 0.000642838 15 1 -0.000893843 0.000443607 0.000725402 16 1 0.000207103 -0.000114358 -0.000039114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193839 RMS 0.000531466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001183989 RMS 0.000270475 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- 0.00583 0.01401 0.01739 0.01786 0.01983 Eigenvalues --- 0.04007 0.04070 0.05019 0.05262 0.05359 Eigenvalues --- 0.06278 0.06420 0.06598 0.06738 0.07357 Eigenvalues --- 0.07853 0.07876 0.08182 0.08281 0.08685 Eigenvalues --- 0.09278 0.09819 0.10104 0.14948 0.14972 Eigenvalues --- 0.15903 0.19263 0.20643 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34455 Eigenvalues --- 0.34598 0.35381 0.38586 0.38757 0.40617 Eigenvalues --- 0.42221 0.457101000.000001000.000001000.00000 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00940 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01087 -0.00940 A10 A11 A12 A13 A14 1 -0.01012 0.01356 0.00119 0.00877 -0.01356 A15 A16 A17 A18 A19 1 0.01012 0.00940 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00940 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01012 -0.01356 -0.00877 0.01356 A30 D1 D2 D3 D4 1 -0.01012 -0.08363 -0.08273 -0.08942 -0.08852 D5 D6 D7 D8 D9 1 -0.09722 -0.08363 -0.08942 -0.09632 -0.08273 D10 D11 D12 D13 D14 1 -0.08852 0.20362 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21515 0.21205 0.21093 0.21824 0.21515 D20 D21 D22 D23 D24 1 -0.09722 -0.09632 -0.08942 -0.08852 -0.08363 D25 D26 D27 D28 D29 1 -0.08273 -0.08942 -0.08363 -0.08852 -0.08273 D30 D31 D32 D33 D34 1 -0.09722 -0.09632 0.20362 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21515 0.21205 0.21093 0.21824 D40 D41 D42 1 0.21515 -0.09722 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00300 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 -0.00005 0.01739 4 R4 -0.05310 -0.00300 -0.00004 0.01786 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58305 0.00000 0.00000 0.04007 7 R7 -0.00411 0.00000 0.00000 0.04070 8 R8 -0.00302 0.00000 0.00027 0.05019 9 R9 -0.05310 0.00300 0.00000 0.05262 10 R10 -0.00302 0.00000 0.00000 0.05359 11 R11 -0.00411 0.00000 0.00000 0.06278 12 R12 0.05310 -0.00300 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06598 14 R14 0.00302 0.00000 0.00000 0.06738 15 R15 0.00411 0.00000 0.00064 0.07357 16 R16 -0.58305 0.00000 0.00000 0.07853 17 A1 -0.04446 -0.01087 0.00023 0.07876 18 A2 -0.01431 0.00940 0.00000 0.08182 19 A3 -0.02096 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08685 21 A5 -0.00672 0.00444 -0.00014 0.09278 22 A6 0.00672 -0.00444 0.00000 0.09819 23 A7 -0.10997 -0.00877 0.00000 0.10104 24 A8 0.04446 0.01087 0.00000 0.14948 25 A9 0.01431 -0.00940 0.00000 0.14972 26 A10 -0.04305 -0.01012 0.00000 0.15903 27 A11 -0.00035 0.01356 0.00000 0.19263 28 A12 0.02096 0.00119 -0.00038 0.20643 29 A13 -0.10997 0.00877 0.00000 0.34436 30 A14 -0.00035 -0.01356 0.00000 0.34436 31 A15 -0.04305 0.01012 0.00000 0.34436 32 A16 0.01431 0.00940 0.00000 0.34441 33 A17 0.04446 -0.01087 0.00000 0.34441 34 A18 0.02096 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00004 0.34455 36 A20 0.00672 0.00444 0.00000 0.34598 37 A21 -0.00672 -0.00444 -0.00021 0.35381 38 A22 -0.01431 -0.00940 0.00000 0.38586 39 A23 -0.04446 0.01087 -0.00213 0.38757 40 A24 -0.02096 0.00119 0.00000 0.40617 41 A25 0.10997 0.00877 0.00000 0.42221 42 A26 0.04305 0.01012 0.00108 0.45710 43 A27 0.00035 -0.01356 0.000001000.00000 44 A28 0.10997 -0.00877 0.000001000.00000 45 A29 0.00035 0.01356 0.000001000.00000 46 A30 0.04305 -0.01012 0.000001000.00000 47 D1 0.16508 -0.08363 0.000001000.00000 48 D2 0.16372 -0.08273 0.000001000.00000 49 D3 -0.00559 -0.08942 0.000001000.00000 50 D4 -0.00695 -0.08852 0.000001000.00000 51 D5 0.05540 -0.09722 0.000001000.00000 52 D6 0.16508 -0.08363 0.000001000.00000 53 D7 -0.00559 -0.08942 0.000001000.00000 54 D8 0.05404 -0.09632 0.000001000.00000 55 D9 0.16372 -0.08273 0.000001000.00000 56 D10 -0.00695 -0.08852 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00327 0.21093 0.000001000.00000 59 D13 0.01300 0.20783 0.000001000.00000 60 D14 -0.01300 0.20783 0.000001000.00000 61 D15 -0.01627 0.21515 0.000001000.00000 62 D16 0.00000 0.21205 0.000001000.00000 63 D17 0.00327 0.21093 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01627 0.21515 0.000001000.00000 66 D20 -0.05540 -0.09722 0.000001000.00000 67 D21 -0.05404 -0.09632 0.000001000.00000 68 D22 0.00559 -0.08942 0.000001000.00000 69 D23 0.00695 -0.08852 0.000001000.00000 70 D24 -0.16508 -0.08363 0.000001000.00000 71 D25 -0.16372 -0.08273 0.000001000.00000 72 D26 0.00559 -0.08942 0.000001000.00000 73 D27 -0.16508 -0.08363 0.000001000.00000 74 D28 0.00695 -0.08852 0.000001000.00000 75 D29 -0.16372 -0.08273 0.000001000.00000 76 D30 0.05540 -0.09722 0.000001000.00000 77 D31 0.05404 -0.09632 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00327 0.21093 0.000001000.00000 80 D34 0.01300 0.20783 0.000001000.00000 81 D35 -0.01300 0.20783 0.000001000.00000 82 D36 -0.01627 0.21515 0.000001000.00000 83 D37 0.00000 0.21205 0.000001000.00000 84 D38 0.00327 0.21093 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01627 0.21515 0.000001000.00000 87 D41 -0.05540 -0.09722 0.000001000.00000 88 D42 -0.05404 -0.09632 0.000001000.00000 RFO step: Lambda0=5.832269713D-03 Lambda=-2.31500432D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107021 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 0.00020 0.00000 0.00041 0.00035 2.61052 R2 2.02943 -0.00007 0.00000 0.00001 0.00001 2.02944 R3 2.03298 -0.00118 0.00000 -0.00301 -0.00258 2.03039 R4 2.61017 0.00020 0.00000 0.00040 0.00035 2.61052 R5 2.03402 0.00006 0.00000 0.00002 0.00002 2.03404 R6 4.04463 0.00006 0.00000 -0.00063 -0.00057 4.04406 R7 2.02943 -0.00007 0.00000 0.00001 0.00001 2.02944 R8 2.03298 -0.00118 0.00000 -0.00301 -0.00258 2.03039 R9 2.61017 0.00020 0.00000 0.00041 0.00035 2.61052 R10 2.03298 -0.00118 0.00000 -0.00301 -0.00258 2.03039 R11 2.02943 -0.00007 0.00000 0.00001 0.00001 2.02944 R12 2.61017 0.00020 0.00000 0.00040 0.00035 2.61052 R13 2.03402 0.00006 0.00000 0.00002 0.00002 2.03404 R14 2.03298 -0.00118 0.00000 -0.00301 -0.00258 2.03039 R15 2.02943 -0.00007 0.00000 0.00001 0.00001 2.02944 R16 4.04463 0.00006 0.00000 -0.00063 -0.00057 4.04406 A1 2.08795 0.00002 0.00000 0.00013 0.00012 2.08807 A2 2.07258 0.00013 0.00000 0.00180 0.00154 2.07411 A3 2.00448 -0.00018 0.00000 -0.00281 -0.00243 2.00205 A4 2.12498 -0.00018 0.00000 -0.00121 -0.00105 2.12393 A5 2.04927 0.00009 0.00000 0.00065 0.00056 2.04984 A6 2.04927 0.00009 0.00000 0.00064 0.00056 2.04984 A7 1.80431 0.00001 0.00000 0.00008 0.00008 1.80440 A8 2.08795 0.00002 0.00000 0.00016 0.00012 2.08807 A9 2.07258 0.00013 0.00000 0.00177 0.00154 2.07411 A10 1.76357 -0.00001 0.00000 0.00056 0.00050 1.76407 A11 1.59410 0.00007 0.00000 0.00099 0.00085 1.59495 A12 2.00448 -0.00018 0.00000 -0.00281 -0.00243 2.00205 A13 1.80431 0.00001 0.00000 0.00010 0.00008 1.80440 A14 1.59410 0.00007 0.00000 0.00096 0.00085 1.59495 A15 1.76357 -0.00001 0.00000 0.00058 0.00050 1.76407 A16 2.07258 0.00013 0.00000 0.00180 0.00154 2.07411 A17 2.08795 0.00002 0.00000 0.00013 0.00012 2.08807 A18 2.00448 -0.00018 0.00000 -0.00281 -0.00243 2.00205 A19 2.12498 -0.00018 0.00000 -0.00121 -0.00105 2.12393 A20 2.04927 0.00009 0.00000 0.00065 0.00056 2.04984 A21 2.04927 0.00009 0.00000 0.00064 0.00056 2.04984 A22 2.07258 0.00013 0.00000 0.00177 0.00154 2.07411 A23 2.08795 0.00002 0.00000 0.00016 0.00012 2.08807 A24 2.00448 -0.00018 0.00000 -0.00281 -0.00243 2.00205 A25 1.80431 0.00001 0.00000 0.00010 0.00008 1.80440 A26 1.76357 -0.00001 0.00000 0.00058 0.00050 1.76407 A27 1.59410 0.00007 0.00000 0.00096 0.00085 1.59495 A28 1.80431 0.00001 0.00000 0.00008 0.00008 1.80440 A29 1.59410 0.00007 0.00000 0.00099 0.00085 1.59495 A30 1.76357 -0.00001 0.00000 0.00056 0.00050 1.76407 D1 3.07074 0.00008 0.00000 0.00122 0.00115 3.07190 D2 0.30290 0.00004 0.00000 0.00081 0.00079 0.30370 D3 -0.59956 -0.00005 0.00000 -0.00142 -0.00116 -0.60072 D4 2.91578 -0.00009 0.00000 -0.00183 -0.00152 2.91426 D5 -1.12970 -0.00008 0.00000 -0.00060 -0.00041 -1.13011 D6 -3.07074 -0.00008 0.00000 -0.00143 -0.00115 -3.07190 D7 0.59956 0.00005 0.00000 0.00120 0.00116 0.60072 D8 1.63814 -0.00004 0.00000 -0.00019 -0.00005 1.63809 D9 -0.30290 -0.00004 0.00000 -0.00101 -0.00079 -0.30370 D10 -2.91578 0.00009 0.00000 0.00162 0.00152 -2.91426 D11 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D12 2.09449 0.00015 0.00000 0.00241 0.00186 2.09635 D13 -2.17029 -0.00002 0.00000 -0.00018 -0.00038 -2.17067 D14 2.17029 0.00002 0.00000 0.00069 0.00038 2.17067 D15 -2.01840 0.00017 0.00000 0.00285 0.00224 -2.01616 D16 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D17 -2.09449 -0.00015 0.00000 -0.00190 -0.00186 -2.09635 D18 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 D19 2.01840 -0.00017 0.00000 -0.00233 -0.00224 2.01616 D20 1.12970 0.00008 0.00000 0.00037 0.00041 1.13011 D21 -1.63814 0.00004 0.00000 -0.00005 0.00005 -1.63809 D22 -0.59956 -0.00005 0.00000 -0.00142 -0.00116 -0.60072 D23 2.91578 -0.00009 0.00000 -0.00183 -0.00152 2.91426 D24 3.07074 0.00008 0.00000 0.00122 0.00115 3.07190 D25 0.30290 0.00004 0.00000 0.00081 0.00079 0.30370 D26 0.59956 0.00005 0.00000 0.00120 0.00116 0.60072 D27 -3.07074 -0.00008 0.00000 -0.00143 -0.00115 -3.07190 D28 -2.91578 0.00009 0.00000 0.00162 0.00152 -2.91426 D29 -0.30290 -0.00004 0.00000 -0.00101 -0.00079 -0.30370 D30 1.12970 0.00008 0.00000 0.00037 0.00041 1.13011 D31 -1.63814 0.00004 0.00000 -0.00005 0.00005 -1.63809 D32 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D33 -2.09449 -0.00015 0.00000 -0.00190 -0.00186 -2.09635 D34 2.17029 0.00002 0.00000 0.00069 0.00038 2.17067 D35 -2.17029 -0.00002 0.00000 -0.00018 -0.00038 -2.17067 D36 2.01840 -0.00017 0.00000 -0.00233 -0.00224 2.01616 D37 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D38 2.09449 0.00015 0.00000 0.00241 0.00186 2.09635 D39 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 D40 -2.01840 0.00017 0.00000 0.00285 0.00224 -2.01616 D41 -1.12970 -0.00008 0.00000 -0.00060 -0.00041 -1.13011 D42 1.63814 -0.00004 0.00000 -0.00019 -0.00005 1.63809 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.003232 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.135253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079480 -0.573553 0.218096 2 6 0 0.100830 0.341030 1.237592 3 6 0 1.192115 0.280317 2.082433 4 6 0 0.912561 -1.570040 3.120574 5 6 0 -0.262270 -2.062313 2.585985 6 6 0 -0.359034 -2.423910 1.256236 7 1 0 -0.971667 -0.534871 -0.378428 8 1 0 -0.767542 0.872936 1.586262 9 1 0 -1.176971 -1.837061 3.106703 10 1 0 0.498238 -2.854762 0.772635 11 1 0 -1.305114 -2.741939 0.859845 12 1 0 0.784571 -0.959533 -0.290680 13 1 0 1.266912 0.968325 2.903644 14 1 0 2.134528 -0.053043 1.688547 15 1 0 1.848195 -1.948272 2.751863 16 1 0 0.933466 -1.238743 4.141917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381429 0.000000 3 C 2.412841 1.381429 0.000000 4 C 3.225137 2.802983 2.140025 0.000000 5 C 2.802983 2.779579 2.802983 1.381429 0.000000 6 C 2.140025 2.802983 3.225137 2.412841 1.381429 7 H 1.073935 2.128139 3.376733 4.106691 3.409409 8 H 2.106570 1.076366 2.106570 3.338411 3.141724 9 H 3.338411 3.141724 3.338411 2.106570 1.076366 10 H 2.417681 3.253798 3.467817 2.708319 2.120043 11 H 2.572143 3.409409 4.106691 3.376733 2.128139 12 H 1.074438 2.120043 2.708319 3.467817 3.253798 13 H 3.376733 2.128139 1.073935 2.572143 3.409409 14 H 2.708319 2.120043 1.074438 2.417681 3.253798 15 H 3.467817 3.253798 2.417681 1.074438 2.120043 16 H 4.106691 3.409409 2.572143 1.073935 2.128139 6 7 8 9 10 6 C 0.000000 7 H 2.572143 0.000000 8 H 3.338411 2.425613 0.000000 9 H 2.106570 3.726122 3.134239 0.000000 10 H 1.074438 2.977828 4.019940 3.047935 0.000000 11 H 1.073935 2.552578 3.726122 2.425613 1.808981 12 H 2.417681 1.808981 3.047935 4.019940 2.191921 13 H 4.106691 4.247686 2.425613 3.726122 4.443878 14 H 3.467817 3.762047 3.047935 4.019940 3.371345 15 H 2.708319 4.443878 4.019940 3.047935 2.561533 16 H 3.376733 4.955652 3.726122 2.425613 3.762047 11 12 13 14 15 11 H 0.000000 12 H 2.977828 0.000000 13 H 4.955652 3.762047 0.000000 14 H 4.443878 2.561533 1.808981 0.000000 15 H 3.762047 3.371345 2.977828 2.191921 0.000000 16 H 4.247686 4.443878 2.552578 2.977828 1.808981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206421 1.070012 0.178310 2 6 0 0.000000 1.389790 -0.413837 3 6 0 -1.206421 1.070012 0.178310 4 6 0 -1.206421 -1.070012 0.178310 5 6 0 0.000000 -1.389790 -0.413837 6 6 0 1.206421 -1.070012 0.178310 7 1 0 2.123843 1.276289 -0.340460 8 1 0 0.000000 1.567119 -1.475495 9 1 0 0.000000 -1.567119 -1.475495 10 1 0 1.280766 -1.095961 1.249859 11 1 0 2.123843 -1.276289 -0.340460 12 1 0 1.280766 1.095961 1.249859 13 1 0 -2.123843 1.276289 -0.340460 14 1 0 -1.280766 1.095961 1.249859 15 1 0 -1.280766 -1.095961 1.249859 16 1 0 -2.123843 -1.276289 -0.340460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348978 3.7587079 2.3801560 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8299941593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802300 A.U. after 8 cycles Convg = 0.2394D-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 0.000146769 -0.000050754 -0.000022265 2 6 -0.000045030 0.000031278 0.000016388 3 6 0.000102305 -0.000080611 -0.000087455 4 6 0.000105940 -0.000056556 -0.000100951 5 6 -0.000048482 0.000008430 0.000029207 6 6 0.000150404 -0.000026698 -0.000035761 7 1 0.000023585 -0.000011086 -0.000017960 8 1 -0.000006323 0.000006713 0.000001238 9 1 -0.000007467 -0.000000857 0.000005486 10 1 -0.000146640 0.000028595 0.000039796 11 1 0.000023008 -0.000014904 -0.000015818 12 1 -0.000143051 0.000052349 0.000026469 13 1 0.000029246 -0.000007284 -0.000009660 14 1 -0.000104672 0.000078121 0.000082738 15 1 -0.000108260 0.000054367 0.000096065 16 1 0.000028669 -0.000011103 -0.000007518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150404 RMS 0.000065320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146380 RMS 0.000033627 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- 0.00583 0.01400 0.01719 0.01812 0.01983 Eigenvalues --- 0.04005 0.04073 0.04886 0.05261 0.05354 Eigenvalues --- 0.06274 0.06421 0.06596 0.06739 0.07129 Eigenvalues --- 0.07850 0.07886 0.08182 0.08280 0.08682 Eigenvalues --- 0.08977 0.09823 0.10146 0.14948 0.14971 Eigenvalues --- 0.15905 0.19255 0.20782 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34456 Eigenvalues --- 0.34598 0.35398 0.38583 0.38824 0.40612 Eigenvalues --- 0.42221 0.458711000.000001000.000001000.00000 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01086 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00119 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01086 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00938 0.01086 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01012 -0.01357 -0.00877 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08364 -0.08274 -0.08943 -0.08853 D5 D6 D7 D8 D9 1 -0.09723 -0.08364 -0.08943 -0.09633 -0.08274 D10 D11 D12 D13 D14 1 -0.08853 0.20363 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21513 0.21203 0.21093 0.21823 0.21513 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08943 -0.08853 -0.08364 D25 D26 D27 D28 D29 1 -0.08274 -0.08943 -0.08364 -0.08853 -0.08274 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20363 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21513 0.21203 0.21093 0.21823 D40 D41 D42 1 0.21513 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00300 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01400 3 R3 0.00302 0.00000 -0.00001 0.01719 4 R4 -0.05310 -0.00300 0.00000 0.01812 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58301 0.00000 0.00000 0.04005 7 R7 -0.00411 0.00000 0.00000 0.04073 8 R8 -0.00302 0.00000 0.00003 0.04886 9 R9 -0.05310 0.00300 0.00000 0.05261 10 R10 -0.00302 0.00000 0.00000 0.05354 11 R11 -0.00411 0.00000 0.00000 0.06274 12 R12 0.05310 -0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00302 0.00000 0.00000 0.06739 15 R15 0.00411 0.00000 0.00009 0.07129 16 R16 -0.58301 0.00000 0.00000 0.07850 17 A1 -0.04453 -0.01086 -0.00003 0.07886 18 A2 -0.01442 0.00938 0.00000 0.08182 19 A3 -0.02098 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00672 0.00444 -0.00002 0.08977 22 A6 0.00672 -0.00444 0.00000 0.09823 23 A7 -0.10994 -0.00877 0.00001 0.10146 24 A8 0.04453 0.01086 0.00000 0.14948 25 A9 0.01442 -0.00938 0.00000 0.14971 26 A10 -0.04300 -0.01012 0.00000 0.15905 27 A11 -0.00025 0.01357 0.00000 0.19255 28 A12 0.02098 0.00119 -0.00004 0.20782 29 A13 -0.10994 0.00877 0.00000 0.34436 30 A14 -0.00025 -0.01357 0.00000 0.34436 31 A15 -0.04300 0.01012 0.00000 0.34436 32 A16 0.01442 0.00938 0.00000 0.34441 33 A17 0.04453 -0.01086 0.00000 0.34441 34 A18 0.02098 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34456 36 A20 0.00672 0.00444 0.00000 0.34598 37 A21 -0.00672 -0.00444 -0.00002 0.35398 38 A22 -0.01442 -0.00938 0.00000 0.38583 39 A23 -0.04453 0.01086 -0.00027 0.38824 40 A24 -0.02098 0.00119 0.00000 0.40612 41 A25 0.10994 0.00877 0.00000 0.42221 42 A26 0.04300 0.01012 0.00012 0.45871 43 A27 0.00025 -0.01357 0.000001000.00000 44 A28 0.10994 -0.00877 0.000001000.00000 45 A29 0.00025 0.01357 0.000001000.00000 46 A30 0.04300 -0.01012 0.000001000.00000 47 D1 0.16509 -0.08364 0.000001000.00000 48 D2 0.16372 -0.08274 0.000001000.00000 49 D3 -0.00562 -0.08943 0.000001000.00000 50 D4 -0.00699 -0.08853 0.000001000.00000 51 D5 0.05547 -0.09723 0.000001000.00000 52 D6 0.16509 -0.08364 0.000001000.00000 53 D7 -0.00562 -0.08943 0.000001000.00000 54 D8 0.05410 -0.09633 0.000001000.00000 55 D9 0.16372 -0.08274 0.000001000.00000 56 D10 -0.00699 -0.08853 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00330 0.21093 0.000001000.00000 59 D13 0.01300 0.20783 0.000001000.00000 60 D14 -0.01300 0.20783 0.000001000.00000 61 D15 -0.01630 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00330 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01630 0.21513 0.000001000.00000 66 D20 -0.05547 -0.09723 0.000001000.00000 67 D21 -0.05410 -0.09633 0.000001000.00000 68 D22 0.00562 -0.08943 0.000001000.00000 69 D23 0.00699 -0.08853 0.000001000.00000 70 D24 -0.16509 -0.08364 0.000001000.00000 71 D25 -0.16372 -0.08274 0.000001000.00000 72 D26 0.00562 -0.08943 0.000001000.00000 73 D27 -0.16509 -0.08364 0.000001000.00000 74 D28 0.00699 -0.08853 0.000001000.00000 75 D29 -0.16372 -0.08274 0.000001000.00000 76 D30 0.05547 -0.09723 0.000001000.00000 77 D31 0.05410 -0.09633 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00330 0.21093 0.000001000.00000 80 D34 0.01300 0.20783 0.000001000.00000 81 D35 -0.01300 0.20783 0.000001000.00000 82 D36 -0.01630 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00330 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01630 0.21513 0.000001000.00000 87 D41 -0.05547 -0.09723 0.000001000.00000 88 D42 -0.05410 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833132049D-03 Lambda=-3.78373354D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015960 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00002 0.00000 0.00003 0.00006 2.61058 R2 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.03039 -0.00015 0.00000 -0.00036 -0.00057 2.02983 R4 2.61052 0.00002 0.00000 0.00003 0.00006 2.61058 R5 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R6 4.04406 0.00001 0.00000 -0.00007 -0.00010 4.04396 R7 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.03039 -0.00015 0.00000 -0.00036 -0.00057 2.02983 R9 2.61052 0.00002 0.00000 0.00003 0.00006 2.61058 R10 2.03039 -0.00015 0.00000 -0.00036 -0.00057 2.02983 R11 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61052 0.00002 0.00000 0.00003 0.00006 2.61058 R13 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R14 2.03039 -0.00015 0.00000 -0.00036 -0.00057 2.02983 R15 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04406 0.00001 0.00000 -0.00007 -0.00010 4.04396 A1 2.08807 0.00000 0.00000 0.00003 0.00003 2.08811 A2 2.07411 0.00002 0.00000 0.00025 0.00037 2.07448 A3 2.00205 -0.00003 0.00000 -0.00038 -0.00056 2.00149 A4 2.12393 -0.00002 0.00000 -0.00015 -0.00023 2.12370 A5 2.04984 0.00001 0.00000 0.00007 0.00012 2.04995 A6 2.04984 0.00001 0.00000 0.00008 0.00012 2.04995 A7 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A8 2.08807 0.00000 0.00000 0.00002 0.00003 2.08811 A9 2.07411 0.00002 0.00000 0.00026 0.00037 2.07448 A10 1.76407 0.00000 0.00000 0.00003 0.00005 1.76413 A11 1.59495 0.00001 0.00000 0.00015 0.00022 1.59517 A12 2.00205 -0.00003 0.00000 -0.00038 -0.00056 2.00149 A13 1.80440 0.00000 0.00000 0.00001 0.00002 1.80442 A14 1.59495 0.00001 0.00000 0.00017 0.00022 1.59517 A15 1.76407 0.00000 0.00000 0.00002 0.00005 1.76413 A16 2.07411 0.00002 0.00000 0.00025 0.00037 2.07448 A17 2.08807 0.00000 0.00000 0.00003 0.00003 2.08811 A18 2.00205 -0.00003 0.00000 -0.00038 -0.00056 2.00149 A19 2.12393 -0.00002 0.00000 -0.00015 -0.00023 2.12370 A20 2.04984 0.00001 0.00000 0.00007 0.00012 2.04995 A21 2.04984 0.00001 0.00000 0.00008 0.00012 2.04995 A22 2.07411 0.00002 0.00000 0.00026 0.00037 2.07448 A23 2.08807 0.00000 0.00000 0.00002 0.00003 2.08811 A24 2.00205 -0.00003 0.00000 -0.00038 -0.00056 2.00149 A25 1.80440 0.00000 0.00000 0.00001 0.00002 1.80442 A26 1.76407 0.00000 0.00000 0.00002 0.00005 1.76413 A27 1.59495 0.00001 0.00000 0.00017 0.00022 1.59517 A28 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A29 1.59495 0.00001 0.00000 0.00015 0.00022 1.59517 A30 1.76407 0.00000 0.00000 0.00003 0.00005 1.76413 D1 3.07190 0.00001 0.00000 0.00015 0.00018 3.07208 D2 0.30370 0.00000 0.00000 0.00014 0.00015 0.30385 D3 -0.60072 -0.00001 0.00000 -0.00018 -0.00031 -0.60103 D4 2.91426 -0.00001 0.00000 -0.00019 -0.00034 2.91393 D5 -1.13011 -0.00001 0.00000 0.00000 -0.00009 -1.13020 D6 -3.07190 -0.00001 0.00000 -0.00005 -0.00018 -3.07208 D7 0.60072 0.00001 0.00000 0.00028 0.00031 0.60103 D8 1.63809 -0.00001 0.00000 0.00001 -0.00006 1.63803 D9 -0.30370 0.00000 0.00000 -0.00005 -0.00015 -0.30385 D10 -2.91426 0.00001 0.00000 0.00029 0.00034 -2.91393 D11 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D12 2.09635 0.00002 0.00000 0.00019 0.00045 2.09680 D13 -2.17067 0.00000 0.00000 -0.00016 -0.00007 -2.17074 D14 2.17067 0.00000 0.00000 -0.00008 0.00007 2.17074 D15 -2.01616 0.00002 0.00000 0.00023 0.00052 -2.01565 D16 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D17 -2.09635 -0.00002 0.00000 -0.00044 -0.00045 -2.09680 D18 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D19 2.01616 -0.00002 0.00000 -0.00048 -0.00052 2.01565 D20 1.13011 0.00001 0.00000 0.00011 0.00009 1.13020 D21 -1.63809 0.00001 0.00000 0.00010 0.00006 -1.63803 D22 -0.60072 -0.00001 0.00000 -0.00018 -0.00031 -0.60103 D23 2.91426 -0.00001 0.00000 -0.00019 -0.00034 2.91393 D24 3.07190 0.00001 0.00000 0.00015 0.00018 3.07208 D25 0.30370 0.00000 0.00000 0.00014 0.00015 0.30385 D26 0.60072 0.00001 0.00000 0.00028 0.00031 0.60103 D27 -3.07190 -0.00001 0.00000 -0.00005 -0.00018 -3.07208 D28 -2.91426 0.00001 0.00000 0.00029 0.00034 -2.91393 D29 -0.30370 0.00000 0.00000 -0.00005 -0.00015 -0.30385 D30 1.13011 0.00001 0.00000 0.00011 0.00009 1.13020 D31 -1.63809 0.00001 0.00000 0.00010 0.00006 -1.63803 D32 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D33 -2.09635 -0.00002 0.00000 -0.00044 -0.00045 -2.09680 D34 2.17067 0.00000 0.00000 -0.00008 0.00007 2.17074 D35 -2.17067 0.00000 0.00000 -0.00016 -0.00007 -2.17074 D36 2.01616 -0.00002 0.00000 -0.00048 -0.00052 2.01565 D37 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D38 2.09635 0.00002 0.00000 0.00019 0.00045 2.09680 D39 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D40 -2.01616 0.00002 0.00000 0.00023 0.00052 -2.01565 D41 -1.13011 -0.00001 0.00000 0.00000 -0.00009 -1.13020 D42 1.63809 -0.00001 0.00000 0.00001 -0.00006 1.63803 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.389727D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5041 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0744 1.0885 1.098 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3814 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5481 3.3642 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0744 1.098 1.0885 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3814 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0744 1.098 1.0885 -DE/DX = -0.0001 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5041 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0744 1.0885 1.098 -DE/DX = -0.0001 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.3642 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6378 121.8685 112.9116 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8379 121.6478 113.056 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7088 116.4831 106.6412 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.692 125.2925 125.2925 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.447 118.9729 115.7301 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.447 115.7301 118.9729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3844 100.0 60.9805 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6378 112.9116 121.8685 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8379 113.056 121.6478 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0739 111.4189 98.0395 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3839 112.9194 112.0095 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7088 106.6412 116.4831 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3844 100.0 60.9805 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3839 112.9194 112.0095 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0739 111.4189 98.0395 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8379 113.056 121.6478 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6378 112.9116 121.8685 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7088 106.6412 116.4831 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.692 125.2925 125.2925 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.447 115.7301 118.9729 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.447 118.9729 115.7301 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8379 121.6478 113.056 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6378 121.8685 112.9116 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7088 116.4831 106.6412 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3844 60.9805 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0739 98.0395 111.4189 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3839 112.0095 112.9194 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3844 60.9805 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3839 112.0095 112.9194 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0739 98.0395 111.4189 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0068 179.5841 -122.9034 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4006 0.3858 57.8752 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4188 -0.7029 -1.7193 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9749 -179.9012 179.0592 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7507 -118.6002 -98.5913 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0068 122.9034 -179.5841 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4188 1.7193 0.7029 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8555 60.6212 80.607 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4006 -57.8752 -0.3858 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9749 -179.0592 179.9012 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1121 120.4184 115.021 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3702 -119.5915 -122.1008 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3702 119.5915 122.1008 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5177 -119.9901 -122.8782 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1121 -120.4184 -115.021 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5177 119.9901 122.8782 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7507 118.6002 98.5913 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8555 -60.6212 -80.607 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4188 -1.7193 -0.7029 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9749 179.0592 -179.9012 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0068 -122.9034 179.5841 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4006 57.8752 0.3858 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4188 0.7029 1.7193 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0068 -179.5841 122.9034 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9749 179.9012 -179.0592 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4006 -0.3858 -57.8752 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7507 98.5913 118.6002 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8555 -80.607 -60.6212 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1121 -115.021 -120.4184 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3702 122.1008 119.5915 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3702 -122.1008 -119.5915 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5177 122.8782 119.9901 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1121 115.021 120.4184 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5177 -122.8782 -119.9901 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7507 -98.5913 -118.6002 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8555 80.607 60.6212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079480 -0.573553 0.218096 2 6 0 0.100830 0.341030 1.237592 3 6 0 1.192115 0.280317 2.082433 4 6 0 0.912561 -1.570040 3.120574 5 6 0 -0.262270 -2.062313 2.585985 6 6 0 -0.359034 -2.423910 1.256236 7 1 0 -0.971667 -0.534871 -0.378428 8 1 0 -0.767542 0.872936 1.586262 9 1 0 -1.176971 -1.837061 3.106703 10 1 0 0.498238 -2.854762 0.772635 11 1 0 -1.305114 -2.741939 0.859845 12 1 0 0.784571 -0.959533 -0.290680 13 1 0 1.266912 0.968325 2.903644 14 1 0 2.134528 -0.053043 1.688547 15 1 0 1.848195 -1.948272 2.751863 16 1 0 0.933466 -1.238743 4.141917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381429 0.000000 3 C 2.412841 1.381429 0.000000 4 C 3.225137 2.802983 2.140025 0.000000 5 C 2.802983 2.779579 2.802983 1.381429 0.000000 6 C 2.140025 2.802983 3.225137 2.412841 1.381429 7 H 1.073935 2.128139 3.376733 4.106691 3.409409 8 H 2.106570 1.076366 2.106570 3.338411 3.141724 9 H 3.338411 3.141724 3.338411 2.106570 1.076366 10 H 2.417681 3.253798 3.467817 2.708319 2.120043 11 H 2.572143 3.409409 4.106691 3.376733 2.128139 12 H 1.074438 2.120043 2.708319 3.467817 3.253798 13 H 3.376733 2.128139 1.073935 2.572143 3.409409 14 H 2.708319 2.120043 1.074438 2.417681 3.253798 15 H 3.467817 3.253798 2.417681 1.074438 2.120043 16 H 4.106691 3.409409 2.572143 1.073935 2.128139 6 7 8 9 10 6 C 0.000000 7 H 2.572143 0.000000 8 H 3.338411 2.425613 0.000000 9 H 2.106570 3.726122 3.134239 0.000000 10 H 1.074438 2.977828 4.019940 3.047935 0.000000 11 H 1.073935 2.552578 3.726122 2.425613 1.808981 12 H 2.417681 1.808981 3.047935 4.019940 2.191921 13 H 4.106691 4.247686 2.425613 3.726122 4.443878 14 H 3.467817 3.762047 3.047935 4.019940 3.371345 15 H 2.708319 4.443878 4.019940 3.047935 2.561533 16 H 3.376733 4.955652 3.726122 2.425613 3.762047 11 12 13 14 15 11 H 0.000000 12 H 2.977828 0.000000 13 H 4.955652 3.762047 0.000000 14 H 4.443878 2.561533 1.808981 0.000000 15 H 3.762047 3.371345 2.977828 2.191921 0.000000 16 H 4.247686 4.443878 2.552578 2.977828 1.808981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206421 1.070012 0.178310 2 6 0 0.000000 1.389790 -0.413837 3 6 0 -1.206421 1.070012 0.178310 4 6 0 -1.206421 -1.070012 0.178310 5 6 0 0.000000 -1.389790 -0.413837 6 6 0 1.206421 -1.070012 0.178310 7 1 0 2.123843 1.276289 -0.340460 8 1 0 0.000000 1.567119 -1.475495 9 1 0 0.000000 -1.567119 -1.475495 10 1 0 1.280766 -1.095961 1.249859 11 1 0 2.123843 -1.276289 -0.340460 12 1 0 1.280766 1.095961 1.249859 13 1 0 -2.123843 1.276289 -0.340460 14 1 0 -1.280766 1.095961 1.249859 15 1 0 -1.280766 -1.095961 1.249859 16 1 0 -2.123843 -1.276289 -0.340460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348978 3.7587079 2.3801560 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77579 -0.72500 -0.66475 -0.62741 -0.61200 Alpha occ. eigenvalues -- -0.56341 -0.54068 -0.52285 -0.50448 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28736 0.30573 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35698 0.37639 0.38685 Alpha virt. eigenvalues -- 0.38921 0.42534 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84109 0.87181 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00494 1.01010 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12977 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32582 1.32648 Alpha virt. eigenvalues -- 1.36830 1.37290 1.37371 1.40829 1.41332 Alpha virt. eigenvalues -- 1.43845 1.46684 1.47384 1.61222 1.78612 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97395 2.11062 2.63485 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342155 0.439175 -0.105766 -0.020009 -0.032987 0.081156 2 C 0.439175 5.282082 0.439175 -0.032987 -0.086019 -0.032987 3 C -0.105766 0.439175 5.342155 0.081156 -0.032987 -0.020009 4 C -0.020009 -0.032987 0.081156 5.342155 0.439175 -0.105766 5 C -0.032987 -0.086019 -0.032987 0.439175 5.282082 0.439175 6 C 0.081156 -0.032987 -0.020009 -0.105766 0.439175 5.342155 7 H 0.392472 -0.044237 0.003246 0.000120 0.000417 -0.009491 8 H -0.043476 0.407750 -0.043476 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043476 0.407750 -0.043476 10 H -0.016293 -0.000074 0.000333 0.000912 -0.054337 0.395191 11 H -0.009491 0.000417 0.000120 0.003246 -0.044237 0.392472 12 H 0.395191 -0.054337 0.000912 0.000333 -0.000074 -0.016293 13 H 0.003246 -0.044237 0.392472 -0.009491 0.000417 0.000120 14 H 0.000912 -0.054337 0.395191 -0.016293 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395191 -0.054337 0.000912 16 H 0.000120 0.000417 -0.009491 0.392472 -0.044237 0.003246 7 8 9 10 11 12 1 C 0.392472 -0.043476 0.000474 -0.016293 -0.009491 0.395191 2 C -0.044237 0.407750 -0.000293 -0.000074 0.000417 -0.054337 3 C 0.003246 -0.043476 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043476 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407750 -0.054337 -0.044237 -0.000074 6 C -0.009491 0.000474 -0.043476 0.395191 0.392472 -0.016293 7 H 0.468276 -0.002368 -0.000007 0.000226 -0.000080 -0.023451 8 H -0.002368 0.469778 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469778 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477472 -0.023451 -0.001578 11 H -0.000080 -0.000007 -0.002368 -0.023451 0.468276 0.000226 12 H -0.023451 0.002375 -0.000006 -0.001578 0.000226 0.477472 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000333 0.000120 2 C -0.044237 -0.054337 -0.000074 0.000417 3 C 0.392472 0.395191 -0.016293 -0.009491 4 C -0.009491 -0.016293 0.395191 0.392472 5 C 0.000417 -0.000074 -0.054337 -0.044237 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468276 -0.023451 0.000226 -0.000080 14 H -0.023451 0.477472 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477472 -0.023451 16 H -0.000080 0.000226 -0.023451 0.468276 Mulliken atomic charges: 1 1 C -0.427212 2 C -0.219433 3 C -0.427212 4 C -0.427212 5 C -0.219433 6 C -0.427212 7 H 0.214972 8 H 0.208741 9 H 0.208741 10 H 0.217587 11 H 0.214972 12 H 0.217587 13 H 0.214972 14 H 0.217587 15 H 0.217587 16 H 0.214972 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005346 2 C -0.010692 3 C 0.005346 4 C 0.005346 5 C -0.010692 6 C 0.005346 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): = 587.8010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7160 YY= -44.8248 ZZ= -36.1435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1788 YY= -5.9300 ZZ= 2.7512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4139 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4298 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2527 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7791 YYYY= -435.1935 ZZZZ= -89.1460 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4756 XXZZ= -68.2349 YYZZ= -76.0036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288299941593D+02 E-N=-9.960049379742D+02 KE= 2.312126827995D+02 Symmetry A1 KE= 7.439038526148D+01 Symmetry A2 KE= 3.974660588048D+01 Symmetry B1 KE= 4.104575843373D+01 Symmetry B2 KE= 7.602993322379D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,3,A6,1,D5,0 H,4,B8,1,A7,2,D6,0 H,6,B9,5,A8,4,D7,0 H,1,B10,10,A9,3,D8,0 H,1,B11,10,A10,5,D9,0 H,3,B12,1,A11,10,D10,0 H,1,B13,10,A12,13,D11,0 H,1,B14,10,A13,3,D12,0 H,3,B15,13,A14,14,D13,0 Variables: B1=1.3814291 B2=1.3814291 B3=3.22513702 B4=1.3814291 B5=1.3814291 B6=1.07393492 B7=1.07636622 B8=2.1065703 B9=1.07443831 B10=2.57214251 B11=1.07443831 B12=1.07393492 B13=2.70831851 B14=3.46781703 B15=2.57214251 A1=121.69199209 A2=60.01602227 A3=60.01602227 A4=121.69199209 A5=119.63783135 A6=117.44697056 A7=74.22441645 A8=118.83794615 A9=42.37033054 A10=65.00664103 A11=148.67835521 A12=82.03695625 A13=47.58758436 A14=76.88473766 D1=42.3814202 D2=120.67626865 D3=64.75070432 D4=176.00682248 D5=158.60625428 D6=95.67178859 D7=34.41882967 D8=-119.72114627 D9=145.58463017 D10=-138.00657917 D11=27.67258804 D12=0. D13=96.72744637 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||# opt=qst2 freq hf/3-21g geom=connectivity||chair_ts_exercise_e||0,1|C,-0.0794797618, -0.5735533793,0.2180958341|C,0.1008302239,0.3410298087,1.2375919152|C, 1.1921154997,0.2803168981,2.0824331709|C,0.9125614997,-1.570039813,3.1 20573695|C,-0.262269555,-2.0623130607,2.5859846932|C,-0.3590337618,-2. 4239100904,1.2562363582|H,-0.9716673268,-0.5348711572,-0.3784284771|H, -0.7675415453,0.8729356333,1.5862621049|H,-1.1769709182,-1.8370609609, 3.1067026058|H,0.498237815,-2.854761783,0.7726353451|H,-1.3051136849,- 2.7419392249,0.8598445471|H,0.7845711065,-0.9595332136,-0.290680484|H, 1.2669123363,0.9683246281,2.9036438721|H,2.1345284739,-0.0530431482,1. 6885467113|H,1.8481951824,-1.9482717176,2.7518625404|H,0.9334659781,-1 .2387434395,4.1419168963||Version=IA32W-G03RevE.01|State=1-A1|HF=-231. 6028023|RMSD=2.394e-009|RMSF=6.532e-005|Thermal=0.|Dipole=0.0521327,-0 .0221375,-0.0254188|PG=C02V [SGV(C2H2),X(C4H8)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 15:16:09 2010. 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; ------------------- chair_ts_exercise_e ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_exercise_e_bis.chk Charge = 0 Multiplicity = 1 C,0,-0.0794797618,-0.5735533793,0.2180958341 C,0,0.1008302239,0.3410298087,1.2375919152 C,0,1.1921154997,0.2803168981,2.0824331709 C,0,0.9125614997,-1.570039813,3.120573695 C,0,-0.262269555,-2.0623130607,2.5859846932 C,0,-0.3590337618,-2.4239100904,1.2562363582 H,0,-0.9716673268,-0.5348711572,-0.3784284771 H,0,-0.7675415453,0.8729356333,1.5862621049 H,0,-1.1769709182,-1.8370609609,3.1067026058 H,0,0.498237815,-2.854761783,0.7726353451 H,0,-1.3051136849,-2.7419392249,0.8598445471 H,0,0.7845711065,-0.9595332136,-0.290680484 H,0,1.2669123363,0.9683246281,2.9036438721 H,0,2.1345284739,-0.0530431482,1.6885467113 H,0,1.8481951824,-1.9482717176,2.7518625404 H,0,0.9334659781,-1.2387434395,4.1419168963 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0744 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0744 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0744 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6378 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8379 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7088 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.692 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.447 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3844 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6378 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8379 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0739 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3839 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7088 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3844 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3839 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0739 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8379 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6378 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7088 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.692 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.447 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.447 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8379 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6378 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7088 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3844 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0739 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3839 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3844 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3839 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0739 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0068 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4006 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4188 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9749 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7507 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0068 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4188 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8555 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4006 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9749 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1121 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3702 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3702 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5177 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1121 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5177 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7507 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8555 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4188 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9749 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0068 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4006 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4188 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0068 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9749 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4006 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7507 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8555 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1121 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3702 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3702 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5177 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1121 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5177 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7507 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8555 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 -0.079480 -0.573553 0.218096 2 6 0 0.100830 0.341030 1.237592 3 6 0 1.192115 0.280317 2.082433 4 6 0 0.912561 -1.570040 3.120574 5 6 0 -0.262270 -2.062313 2.585985 6 6 0 -0.359034 -2.423910 1.256236 7 1 0 -0.971667 -0.534871 -0.378428 8 1 0 -0.767542 0.872936 1.586262 9 1 0 -1.176971 -1.837061 3.106703 10 1 0 0.498238 -2.854762 0.772635 11 1 0 -1.305114 -2.741939 0.859845 12 1 0 0.784571 -0.959533 -0.290680 13 1 0 1.266912 0.968325 2.903644 14 1 0 2.134528 -0.053043 1.688547 15 1 0 1.848195 -1.948272 2.751863 16 1 0 0.933466 -1.238743 4.141917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381429 0.000000 3 C 2.412841 1.381429 0.000000 4 C 3.225137 2.802983 2.140025 0.000000 5 C 2.802983 2.779579 2.802983 1.381429 0.000000 6 C 2.140025 2.802983 3.225137 2.412841 1.381429 7 H 1.073935 2.128139 3.376733 4.106691 3.409409 8 H 2.106570 1.076366 2.106570 3.338411 3.141724 9 H 3.338411 3.141724 3.338411 2.106570 1.076366 10 H 2.417681 3.253798 3.467817 2.708319 2.120043 11 H 2.572143 3.409409 4.106691 3.376733 2.128139 12 H 1.074438 2.120043 2.708319 3.467817 3.253798 13 H 3.376733 2.128139 1.073935 2.572143 3.409409 14 H 2.708319 2.120043 1.074438 2.417681 3.253798 15 H 3.467817 3.253798 2.417681 1.074438 2.120043 16 H 4.106691 3.409409 2.572143 1.073935 2.128139 6 7 8 9 10 6 C 0.000000 7 H 2.572143 0.000000 8 H 3.338411 2.425613 0.000000 9 H 2.106570 3.726122 3.134239 0.000000 10 H 1.074438 2.977828 4.019940 3.047935 0.000000 11 H 1.073935 2.552578 3.726122 2.425613 1.808981 12 H 2.417681 1.808981 3.047935 4.019940 2.191921 13 H 4.106691 4.247686 2.425613 3.726122 4.443878 14 H 3.467817 3.762047 3.047935 4.019940 3.371345 15 H 2.708319 4.443878 4.019940 3.047935 2.561533 16 H 3.376733 4.955652 3.726122 2.425613 3.762047 11 12 13 14 15 11 H 0.000000 12 H 2.977828 0.000000 13 H 4.955652 3.762047 0.000000 14 H 4.443878 2.561533 1.808981 0.000000 15 H 3.762047 3.371345 2.977828 2.191921 0.000000 16 H 4.247686 4.443878 2.552578 2.977828 1.808981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206421 1.070012 0.178310 2 6 0 0.000000 1.389790 -0.413837 3 6 0 -1.206421 1.070012 0.178310 4 6 0 -1.206421 -1.070012 0.178310 5 6 0 0.000000 -1.389790 -0.413837 6 6 0 1.206421 -1.070012 0.178310 7 1 0 2.123843 1.276289 -0.340460 8 1 0 0.000000 1.567119 -1.475495 9 1 0 0.000000 -1.567119 -1.475495 10 1 0 1.280766 -1.095961 1.249859 11 1 0 2.123843 -1.276289 -0.340460 12 1 0 1.280766 1.095961 1.249859 13 1 0 -2.123843 1.276289 -0.340460 14 1 0 -1.280766 1.095961 1.249859 15 1 0 -1.280766 -1.095961 1.249859 16 1 0 -2.123843 -1.276289 -0.340460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348978 3.7587079 2.3801560 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8299941593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: chair_ts_exercise_e_bis.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802300 A.U. after 1 cycles Convg = 0.3216D-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= 4652374. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 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= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77579 -0.72500 -0.66475 -0.62741 -0.61200 Alpha occ. eigenvalues -- -0.56341 -0.54068 -0.52285 -0.50448 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28736 0.30573 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35698 0.37639 0.38685 Alpha virt. eigenvalues -- 0.38921 0.42534 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84109 0.87181 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00494 1.01010 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12977 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32582 1.32648 Alpha virt. eigenvalues -- 1.36830 1.37290 1.37371 1.40829 1.41332 Alpha virt. eigenvalues -- 1.43845 1.46684 1.47384 1.61222 1.78612 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97395 2.11062 2.63485 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342155 0.439175 -0.105766 -0.020009 -0.032987 0.081156 2 C 0.439175 5.282082 0.439175 -0.032987 -0.086019 -0.032987 3 C -0.105766 0.439175 5.342155 0.081156 -0.032987 -0.020009 4 C -0.020009 -0.032987 0.081156 5.342155 0.439175 -0.105766 5 C -0.032987 -0.086019 -0.032987 0.439175 5.282082 0.439175 6 C 0.081156 -0.032987 -0.020009 -0.105766 0.439175 5.342155 7 H 0.392472 -0.044237 0.003246 0.000120 0.000417 -0.009491 8 H -0.043476 0.407750 -0.043476 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043476 0.407750 -0.043476 10 H -0.016293 -0.000074 0.000333 0.000912 -0.054337 0.395191 11 H -0.009491 0.000417 0.000120 0.003246 -0.044237 0.392472 12 H 0.395191 -0.054337 0.000912 0.000333 -0.000074 -0.016293 13 H 0.003246 -0.044237 0.392472 -0.009491 0.000417 0.000120 14 H 0.000912 -0.054337 0.395191 -0.016293 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395191 -0.054337 0.000912 16 H 0.000120 0.000417 -0.009491 0.392472 -0.044237 0.003246 7 8 9 10 11 12 1 C 0.392472 -0.043476 0.000474 -0.016293 -0.009491 0.395191 2 C -0.044237 0.407750 -0.000293 -0.000074 0.000417 -0.054337 3 C 0.003246 -0.043476 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043476 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407750 -0.054337 -0.044237 -0.000074 6 C -0.009491 0.000474 -0.043476 0.395191 0.392472 -0.016293 7 H 0.468276 -0.002368 -0.000007 0.000226 -0.000080 -0.023451 8 H -0.002368 0.469778 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469778 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477472 -0.023451 -0.001578 11 H -0.000080 -0.000007 -0.002368 -0.023451 0.468276 0.000226 12 H -0.023451 0.002375 -0.000006 -0.001578 0.000226 0.477472 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000333 0.000120 2 C -0.044237 -0.054337 -0.000074 0.000417 3 C 0.392472 0.395191 -0.016293 -0.009491 4 C -0.009491 -0.016293 0.395191 0.392472 5 C 0.000417 -0.000074 -0.054337 -0.044237 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468276 -0.023451 0.000226 -0.000080 14 H -0.023451 0.477472 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477472 -0.023451 16 H -0.000080 0.000226 -0.023451 0.468276 Mulliken atomic charges: 1 1 C -0.427212 2 C -0.219433 3 C -0.427212 4 C -0.427212 5 C -0.219433 6 C -0.427212 7 H 0.214972 8 H 0.208741 9 H 0.208741 10 H 0.217587 11 H 0.214972 12 H 0.217587 13 H 0.214972 14 H 0.217587 15 H 0.217587 16 H 0.214972 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005346 2 C -0.010692 3 C 0.005346 4 C 0.005346 5 C -0.010692 6 C 0.005346 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 0.064392 2 C -0.168914 3 C 0.064392 4 C 0.064392 5 C -0.168915 6 C 0.064392 7 H 0.004970 8 H 0.022862 9 H 0.022862 10 H 0.003664 11 H 0.004971 12 H 0.003664 13 H 0.004970 14 H 0.003664 15 H 0.003664 16 H 0.004970 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073026 2 C -0.146053 3 C 0.073026 4 C 0.073026 5 C -0.146053 6 C 0.073026 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): = 587.8010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7160 YY= -44.8248 ZZ= -36.1435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1788 YY= -5.9300 ZZ= 2.7512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4139 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4298 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2527 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7791 YYYY= -435.1935 ZZZZ= -89.1460 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4756 XXZZ= -68.2349 YYZZ= -76.0036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288299941593D+02 E-N=-9.960049379733D+02 KE= 2.312126827958D+02 Symmetry A1 KE= 7.439038525279D+01 Symmetry A2 KE= 3.974660588598D+01 Symmetry B1 KE= 4.104575843468D+01 Symmetry B2 KE= 7.602993322232D+01 Exact polarizability: 74.236 0.000 63.750 0.000 0.000 50.342 Approx polarizability: 74.160 0.000 59.560 0.000 0.000 47.604 Full mass-weighted force constant matrix: Low frequencies --- -839.6974 -2.4491 -0.0014 -0.0004 0.0020 7.5566 Low frequencies --- 8.5560 155.7140 382.0731 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1565920 6.2443193 0.3271737 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000941 -0.5284137 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 B1 A2 A1 Frequencies -- -839.6974 155.7140 382.0731 Red. masses -- 8.4646 2.2262 5.3947 Frc consts -- 3.5164 0.0318 0.4640 IR Inten -- 1.6132 0.0000 0.0608 Raman Activ -- 26.9990 0.1946 42.1346 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.1992 441.9133 459.4138 Red. masses -- 4.5463 2.1418 2.1557 Frc consts -- 0.4183 0.2464 0.2681 IR Inten -- 0.0000 12.1932 0.0035 Raman Activ -- 21.0843 18.1839 1.8084 Depolar (P) -- 0.7500 0.7500 0.1170 Depolar (U) -- 0.8571 0.8571 0.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 460.1854 494.5046 858.7320 Red. masses -- 1.7190 1.8154 1.4359 Frc consts -- 0.2145 0.2615 0.6239 IR Inten -- 2.7861 0.0410 0.1263 Raman Activ -- 0.6327 8.1824 5.1361 Depolar (P) -- 0.7500 0.1993 0.7300 Depolar (U) -- 0.8571 0.3324 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.8163 872.1562 886.4186 Red. masses -- 1.2591 1.4572 1.0890 Frc consts -- 0.5561 0.6531 0.5041 IR Inten -- 16.2825 71.8920 7.0078 Raman Activ -- 1.1666 6.2502 0.5942 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 -0.03 -0.03 0.02 -0.02 0.01 0.04 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.04 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.04 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.04 7 1 0.06 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.19 0.02 11 1 0.06 0.30 0.04 -0.01 -0.38 0.04 -0.07 0.36 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.19 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.6539 1085.6636 1105.9221 Red. masses -- 1.2291 1.0424 1.8266 Frc consts -- 0.6979 0.7239 1.3162 IR Inten -- 0.0000 0.0000 2.6481 Raman Activ -- 0.7852 3.8493 7.1276 Depolar (P) -- 0.7500 0.7500 0.0483 Depolar (U) -- 0.8571 0.8571 0.0921 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.7644 1131.2946 1160.8344 Red. masses -- 1.0766 1.9139 1.2624 Frc consts -- 0.7954 1.4432 1.0023 IR Inten -- 0.2039 26.3385 0.1532 Raman Activ -- 0.0001 0.1124 19.4511 Depolar (P) -- 0.7500 0.7500 0.3188 Depolar (U) -- 0.8571 0.8571 0.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5732 1188.6044 1198.4287 Red. masses -- 1.2215 1.2169 1.2362 Frc consts -- 0.9727 1.0129 1.0461 IR Inten -- 31.4293 0.0000 0.0000 Raman Activ -- 2.9690 5.3240 6.9048 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.9349 1396.7238 1403.2893 Red. masses -- 1.2697 1.4485 2.0923 Frc consts -- 1.1115 1.6649 2.4276 IR Inten -- 20.5052 3.5437 2.1079 Raman Activ -- 3.2688 7.0440 2.6155 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 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.9072 1423.6957 1583.0082 Red. masses -- 1.8747 1.3468 1.3348 Frc consts -- 2.2206 1.6084 1.9707 IR Inten -- 0.1068 0.0000 10.4219 Raman Activ -- 9.9123 8.8706 0.0183 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7184 1671.4289 1687.1485 Red. masses -- 1.1982 1.2691 1.2400 Frc consts -- 1.8066 2.0888 2.0797 IR Inten -- 0.0000 0.5768 8.4622 Raman Activ -- 9.3310 3.5394 10.5150 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 0.01 0.00 0.03 0.06 -0.01 0.04 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.07 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.07 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.07 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.07 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.1559 1747.6875 3301.5993 Red. masses -- 1.5073 2.8551 1.0591 Frc consts -- 2.5279 5.1381 6.8020 IR Inten -- 0.0568 0.0000 0.0000 Raman Activ -- 23.4462 22.2686 26.3498 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 0.07 0.02 0.02 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.26 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.26 -0.05 -0.15 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 -0.26 0.05 -0.15 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 0.26 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.7057 3307.3055 3308.0267 Red. masses -- 1.0683 1.0812 1.0782 Frc consts -- 6.8615 6.9682 6.9514 IR Inten -- 0.0228 27.7148 31.3383 Raman Activ -- 19.6603 76.3059 3.2376 Depolar (P) -- 0.7500 0.7100 0.7500 Depolar (U) -- 0.8571 0.8304 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.23 -0.05 0.14 0.15 0.03 -0.09 -0.15 -0.03 0.09 8 1 0.00 0.09 -0.50 0.00 -0.11 0.64 0.00 -0.08 0.45 9 1 0.00 0.09 0.50 0.00 0.11 0.64 0.00 -0.08 -0.45 10 1 0.01 0.00 0.22 0.00 0.00 0.07 0.02 0.00 0.34 11 1 0.23 -0.05 -0.14 0.15 -0.03 -0.09 0.15 -0.03 -0.09 12 1 -0.01 0.00 -0.22 0.00 0.00 0.07 -0.02 0.00 -0.34 13 1 0.23 -0.05 0.14 -0.15 0.03 -0.09 0.15 -0.03 0.09 14 1 0.01 0.00 -0.22 0.00 0.00 0.07 0.02 0.00 -0.34 15 1 -0.01 0.00 0.22 0.00 0.00 0.07 -0.02 0.00 0.34 16 1 -0.23 -0.05 -0.14 -0.15 -0.03 -0.09 -0.15 -0.03 -0.09 37 38 39 B1 A1 A2 Frequencies -- 3316.4182 3323.5959 3379.1099 Red. masses -- 1.0557 1.0647 1.1149 Frc consts -- 6.8413 6.9293 7.5004 IR Inten -- 30.4379 1.1578 0.0000 Raman Activ -- 0.1657 361.8872 24.1191 Depolar (P) -- 0.7500 0.0797 0.7500 Depolar (U) -- 0.8571 0.1476 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.2314 3395.9948 3402.8156 Red. masses -- 1.1147 1.1139 1.1139 Frc consts -- 7.5174 7.5691 7.5994 IR Inten -- 1.7206 12.9799 39.8563 Raman Activ -- 35.9643 92.1554 99.0896 Depolar (P) -- 0.7500 0.7500 0.5894 Depolar (U) -- 0.8571 0.8571 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.32 -0.07 0.18 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.33 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.32 0.07 0.18 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.33 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.32 0.07 -0.18 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.33 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.33 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.32 -0.07 -0.18 -0.30 -0.06 -0.17 ------------------- - 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 -- 397.96734 480.14937 758.24494 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53490 3.75871 2.38016 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.5 (Joules/Mol) 95.30007 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.04 549.72 568.60 635.81 660.99 (Kelvin) 662.10 711.48 1235.52 1245.72 1254.84 1275.36 1412.38 1562.03 1591.17 1611.09 1627.68 1670.18 1672.68 1710.13 1724.27 1753.77 2009.57 2019.02 2040.05 2048.38 2277.59 2301.64 2404.81 2427.43 2427.44 2514.53 4750.26 4750.41 4758.47 4759.51 4771.58 4781.91 4861.78 4867.71 4886.07 4895.89 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158441 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.554 73.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.054 15.592 8.932 Vibration 1 0.620 1.896 2.601 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.338 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.128951D-56 -56.889576 -130.993089 Total V=0 0.924226D+13 12.965778 29.854808 Vib (Bot) 0.647581D-69 -69.188706 -159.312883 Vib (Bot) 1 0.130000D+01 0.113944 0.262366 Vib (Bot) 2 0.472536D+00 -0.325566 -0.749642 Vib (Bot) 3 0.452583D+00 -0.344302 -0.792784 Vib (Bot) 4 0.390592D+00 -0.408277 -0.940093 Vib (Bot) 5 0.370408D+00 -0.431320 -0.993150 Vib (Bot) 6 0.369551D+00 -0.432326 -0.995467 Vib (Bot) 7 0.333977D+00 -0.476284 -1.096684 Vib (V=0) 0.464139D+01 0.666648 1.535014 Vib (V=0) 1 0.189284D+01 0.277114 0.638079 Vib (V=0) 2 0.118796D+01 0.074802 0.172238 Vib (V=0) 3 0.117441D+01 0.069820 0.160768 Vib (V=0) 4 0.113448D+01 0.054796 0.126172 Vib (V=0) 5 0.112226D+01 0.050092 0.115341 Vib (V=0) 6 0.112175D+01 0.049894 0.114886 Vib (V=0) 7 0.110128D+01 0.041899 0.096475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681292D+05 4.833333 11.129161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146767 -0.000050753 -0.000022265 2 6 -0.000045031 0.000031279 0.000016388 3 6 0.000102304 -0.000080609 -0.000087453 4 6 0.000105938 -0.000056555 -0.000100949 5 6 -0.000048483 0.000008430 0.000029207 6 6 0.000150401 -0.000026699 -0.000035760 7 1 0.000023586 -0.000011086 -0.000017959 8 1 -0.000006323 0.000006712 0.000001238 9 1 -0.000007466 -0.000000857 0.000005485 10 1 -0.000146638 0.000028595 0.000039795 11 1 0.000023009 -0.000014904 -0.000015817 12 1 -0.000143050 0.000052348 0.000026468 13 1 0.000029246 -0.000007285 -0.000009661 14 1 -0.000104670 0.000078120 0.000082738 15 1 -0.000108259 0.000054366 0.000096065 16 1 0.000028669 -0.000011103 -0.000007519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150401 RMS 0.000065319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146378 RMS 0.000033627 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 --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03119 0.03763 0.03992 Eigenvalues --- 0.04923 0.04995 0.05486 0.05884 0.06444 Eigenvalues --- 0.06455 0.06620 0.06644 0.06914 0.07536 Eigenvalues --- 0.08519 0.08743 0.10157 0.13076 0.13198 Eigenvalues --- 0.14248 0.16303 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39053 0.39238 0.39587 0.39758 Eigenvalues --- 0.39795 0.39866 0.40156 0.40246 0.48024 Eigenvalues --- 0.48511 0.577811000.000001000.000001000.00000 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 0.14996 0.00162 0.00367 -0.14996 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00162 -0.00367 -0.14996 -0.00367 R11 R12 R13 R14 R15 1 -0.00162 0.14996 0.00000 0.00367 0.00162 R16 A1 A2 A3 A4 1 -0.55520 -0.04025 -0.04814 -0.01237 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09564 0.04025 0.04814 A10 A11 A12 A13 A14 1 -0.00084 -0.10170 0.01237 -0.09564 -0.10170 A15 A16 A17 A18 A19 1 -0.00084 0.04814 0.04025 0.01237 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04814 -0.04025 -0.01237 A25 A26 A27 A28 A29 1 0.09564 0.00084 0.10170 0.09564 0.10170 A30 D1 D2 D3 D4 1 0.00084 0.09736 0.09366 -0.11373 -0.11744 D5 D6 D7 D8 D9 1 0.04825 0.09736 -0.11373 0.04455 0.09366 D10 D11 D12 D13 D14 1 -0.11744 0.00000 0.00485 -0.00579 0.00579 D15 D16 D17 D18 D19 1 0.01064 0.00000 -0.00485 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04825 -0.04455 0.11373 0.11744 -0.09736 D25 D26 D27 D28 D29 1 -0.09366 0.11373 -0.09736 0.11744 -0.09366 D30 D31 D32 D33 D34 1 0.04825 0.04455 0.00000 0.00485 -0.00579 D35 D36 D37 D38 D39 1 0.00579 0.01064 0.00000 -0.00485 0.00000 D40 D41 D42 1 -0.01064 -0.04825 -0.04455 Angle between quadratic step and forces= 47.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015105 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00002 0.00000 0.00003 0.00003 2.61055 R2 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.03039 -0.00015 0.00000 -0.00036 -0.00036 2.03003 R4 2.61052 0.00002 0.00000 0.00003 0.00003 2.61055 R5 2.03404 0.00001 0.00000 0.00001 0.00001 2.03404 R6 4.04406 0.00001 0.00000 -0.00008 -0.00008 4.04398 R7 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.03039 -0.00015 0.00000 -0.00036 -0.00036 2.03003 R9 2.61052 0.00002 0.00000 0.00003 0.00003 2.61055 R10 2.03039 -0.00015 0.00000 -0.00036 -0.00036 2.03003 R11 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61052 0.00002 0.00000 0.00003 0.00003 2.61055 R13 2.03404 0.00001 0.00000 0.00001 0.00001 2.03404 R14 2.03039 -0.00015 0.00000 -0.00036 -0.00036 2.03003 R15 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04406 0.00001 0.00000 -0.00008 -0.00008 4.04398 A1 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A2 2.07411 0.00002 0.00000 0.00027 0.00027 2.07439 A3 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A4 2.12393 -0.00002 0.00000 -0.00014 -0.00014 2.12379 A5 2.04984 0.00001 0.00000 0.00006 0.00006 2.04989 A6 2.04984 0.00001 0.00000 0.00006 0.00006 2.04989 A7 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A8 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A9 2.07411 0.00002 0.00000 0.00027 0.00027 2.07439 A10 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A11 1.59495 0.00001 0.00000 0.00018 0.00018 1.59512 A12 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A13 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A14 1.59495 0.00001 0.00000 0.00018 0.00018 1.59512 A15 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A16 2.07411 0.00002 0.00000 0.00027 0.00027 2.07439 A17 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A18 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A19 2.12393 -0.00002 0.00000 -0.00014 -0.00014 2.12379 A20 2.04984 0.00001 0.00000 0.00006 0.00006 2.04989 A21 2.04984 0.00001 0.00000 0.00006 0.00006 2.04989 A22 2.07411 0.00002 0.00000 0.00027 0.00027 2.07439 A23 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A24 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A27 1.59495 0.00001 0.00000 0.00018 0.00018 1.59512 A28 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A29 1.59495 0.00001 0.00000 0.00018 0.00018 1.59512 A30 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 D1 3.07190 0.00001 0.00000 0.00004 0.00004 3.07194 D2 0.30370 0.00000 0.00000 0.00009 0.00009 0.30379 D3 -0.60072 -0.00001 0.00000 -0.00027 -0.00027 -0.60100 D4 2.91426 -0.00001 0.00000 -0.00023 -0.00023 2.91404 D5 -1.13011 -0.00001 0.00000 -0.00004 -0.00004 -1.13015 D6 -3.07190 -0.00001 0.00000 -0.00004 -0.00004 -3.07194 D7 0.60072 0.00001 0.00000 0.00027 0.00027 0.60100 D8 1.63809 -0.00001 0.00000 -0.00008 -0.00008 1.63801 D9 -0.30370 0.00000 0.00000 -0.00009 -0.00009 -0.30379 D10 -2.91426 0.00001 0.00000 0.00023 0.00023 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09635 0.00002 0.00000 0.00034 0.00034 2.09669 D13 -2.17067 0.00000 0.00000 -0.00003 -0.00003 -2.17070 D14 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D15 -2.01616 0.00002 0.00000 0.00037 0.00037 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09635 -0.00002 0.00000 -0.00034 -0.00034 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01616 -0.00002 0.00000 -0.00037 -0.00037 2.01580 D20 1.13011 0.00001 0.00000 0.00004 0.00004 1.13015 D21 -1.63809 0.00001 0.00000 0.00008 0.00008 -1.63801 D22 -0.60072 -0.00001 0.00000 -0.00027 -0.00027 -0.60100 D23 2.91426 -0.00001 0.00000 -0.00023 -0.00023 2.91404 D24 3.07190 0.00001 0.00000 0.00004 0.00004 3.07194 D25 0.30370 0.00000 0.00000 0.00009 0.00009 0.30379 D26 0.60072 0.00001 0.00000 0.00027 0.00027 0.60100 D27 -3.07190 -0.00001 0.00000 -0.00004 -0.00004 -3.07194 D28 -2.91426 0.00001 0.00000 0.00023 0.00023 -2.91404 D29 -0.30370 0.00000 0.00000 -0.00009 -0.00009 -0.30379 D30 1.13011 0.00001 0.00000 0.00004 0.00004 1.13015 D31 -1.63809 0.00001 0.00000 0.00008 0.00008 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09635 -0.00002 0.00000 -0.00034 -0.00034 -2.09669 D34 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D35 -2.17067 0.00000 0.00000 -0.00003 -0.00003 -2.17070 D36 2.01616 -0.00002 0.00000 -0.00037 -0.00037 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09635 0.00002 0.00000 0.00034 0.00034 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01616 0.00002 0.00000 0.00037 0.00037 -2.01580 D41 -1.13011 -0.00001 0.00000 -0.00004 -0.00004 -1.13015 D42 1.63809 -0.00001 0.00000 -0.00008 -0.00008 1.63801 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.905444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0744 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0744 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0744 -DE/DX = -0.0001 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0744 -DE/DX = -0.0001 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6378 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8379 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7088 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.692 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.447 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3844 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6378 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8379 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0739 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3839 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7088 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3844 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3839 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0739 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8379 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6378 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7088 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.692 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.447 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.447 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8379 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6378 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7088 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3844 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0739 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3839 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3844 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3839 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0739 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0068 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4006 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4188 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9749 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7507 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0068 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4188 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8555 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4006 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9749 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1121 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3702 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3702 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5177 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1121 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5177 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7507 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8555 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4188 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9749 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0068 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4006 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4188 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0068 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9749 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4006 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7507 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8555 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1121 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3702 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3702 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5177 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1121 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5177 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7507 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||chair_ts_exercise_e||0 ,1|C,-0.0794797618,-0.5735533793,0.2180958341|C,0.1008302239,0.3410298 087,1.2375919152|C,1.1921154997,0.2803168981,2.0824331709|C,0.91256149 97,-1.570039813,3.120573695|C,-0.262269555,-2.0623130607,2.5859846932| C,-0.3590337618,-2.4239100904,1.2562363582|H,-0.9716673268,-0.53487115 72,-0.3784284771|H,-0.7675415453,0.8729356333,1.5862621049|H,-1.176970 9182,-1.8370609609,3.1067026058|H,0.498237815,-2.854761783,0.772635345 1|H,-1.3051136849,-2.7419392249,0.8598445471|H,0.7845711065,-0.9595332 136,-0.290680484|H,1.2669123363,0.9683246281,2.9036438721|H,2.13452847 39,-0.0530431482,1.6885467113|H,1.8481951824,-1.9482717176,2.751862540 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4848,-0.00000843,-0.00002921,-0.00015040,0.00002670,0.00003576,-0.0000 2359,0.00001109,0.00001796,0.00000632,-0.00000671,-0.00000124,0.000007 47,0.00000086,-0.00000548,0.00014664,-0.00002859,-0.00003979,-0.000023 01,0.00001490,0.00001582,0.00014305,-0.00005235,-0.00002647,-0.0000292 5,0.00000729,0.00000966,0.00010467,-0.00007812,-0.00008274,0.00010826, -0.00005437,-0.00009606,-0.00002867,0.00001110,0.00000752|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 15:16:20 2010.