Entering Link 1 = C:\G03W\l1.exe PID= 3320. 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 16-Dec-2008 ****************************************** %chk=boat_ts_qst2_rebuilt_4 %mem=6MW %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; ---------------------- boat_ts_qst2_rebuilt_4 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 4 D3 0 C 1 B6 2 A5 3 D4 0 C 2 B7 1 A6 7 D5 0 C 8 B8 2 A7 1 D6 0 C 7 B9 1 A8 2 D7 0 H 10 B10 7 A9 1 D8 0 H 10 B11 7 A10 1 D9 0 H 7 B12 1 A11 2 D10 0 H 8 B13 2 A12 1 D11 0 H 9 B14 8 A13 2 D12 0 H 9 B15 8 A14 2 D13 0 Variables: B1 1.5481 B2 1.09796 B3 1.09796 B4 1.0997 B5 1.0997 B6 1.50423 B7 1.50424 B8 1.33351 B9 1.33351 B10 1.08852 B11 1.08685 B12 1.09187 B13 1.09187 B14 1.08685 B15 1.08852 A1 112.91898 A2 112.91771 A3 111.41654 A4 111.41445 A5 100. A6 100. A7 125.28417 A8 125.28544 A9 121.6491 A10 121.87532 A11 115.72253 A12 115.72455 A13 121.87529 A14 121.64897 D1 0.00537 D2 -120.00782 D3 120.0154 D4 120.39539 D5 0. D6 118.58594 D7 -118.57963 D8 -0.71993 D9 179.57538 D10 60.6305 D11 -60.6215 D12 -179.57005 D13 0.72336 ----------------------- chair_ts_qst2_rebuilt_3 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 4 D2 0 H 2 B5 1 A4 5 0.00378 0 C 1 B6 2 A5 6 D3 0 C 2 B7 1 A6 7 D4 0 C 2 B8 1 A7 6 D5 0 C 7 B9 1 A8 2 D6 0 H 7 B10 1 A9 2 D7 0 H 10 B11 7 A10 1 D8 0 H 7 B12 10 A11 9 D9 0 H 8 B13 9 A12 10 D10 0 H 9 B14 10 A13 11 D11 0 H 9 B15 10 A14 11 D12 0 Variables: B1 3.36377 B2 1.08852 B3 1.08852 B4 1.08685 B5 1.08685 B6 1.33351 B7 1.33351 B8 2.52159 B9 1.50424 B10 2.18194 B11 1.0997 B12 1.09187 B13 1.09187 B14 1.0997 B15 1.09796 A1 112.00358 A2 112.01052 A3 98.03652 A4 98.04142 A5 60.9918 A6 60.9951 A7 68.89855 A8 125.28417 A9 97.70828 A10 112.9159 A11 115.72455 A12 115.72253 A13 111.41654 A14 112.91771 D1 0.00415 D2 -122.86768 D3 -122.10446 D4 0. D5 153.1769 D6 -98.57767 D7 -99.38335 D8 -122.92099 D9 -60.6215 D10 60.6305 D11 -120.00782 D12 0.00537 Iteration 1 RMS(Cart)= 0.09354362 RMS(Int)= 0.24280267 Iteration 2 RMS(Cart)= 0.05381871 RMS(Int)= 0.17997592 Iteration 3 RMS(Cart)= 0.05562995 RMS(Int)= 0.12687754 Iteration 4 RMS(Cart)= 0.06147189 RMS(Int)= 0.08224342 Iteration 5 RMS(Cart)= 0.05328928 RMS(Int)= 0.04483381 Iteration 6 RMS(Cart)= 0.04584182 RMS(Int)= 0.01934699 Iteration 7 RMS(Cart)= 0.00994092 RMS(Int)= 0.01788002 Iteration 8 RMS(Cart)= 0.00007401 RMS(Int)= 0.01787992 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01787992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4559 1.5481 3.3638 estimate D2E/DX2 ! ! R2 R(1,4) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R3 R(1,5) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R4 R(1,7) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,3) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R6 R(2,6) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R7 R(2,8) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,10) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R9 R(7,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R10 R(8,9) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R11 R(8,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R12 R(9,15) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R13 R(9,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R14 R(10,11) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(10,12) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(9,10) 2.4559 3.3638 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.0702 112.9177 112.0105 estimate D2E/DX2 ! ! A2 A(2,1,5) 103.7816 111.4165 98.0365 estimate D2E/DX2 ! ! A3 A(2,1,7) 80.6875 100.0 60.9918 estimate D2E/DX2 ! ! A4 A(4,1,5) 113.0734 106.6613 116.4751 estimate D2E/DX2 ! ! A5 A(4,1,7) 119.3282 113.0325 121.649 estimate D2E/DX2 ! ! A6 A(5,1,7) 120.8782 112.917 121.8753 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.0671 112.919 112.0036 estimate D2E/DX2 ! ! A8 A(1,2,6) 103.7833 111.4145 98.0414 estimate D2E/DX2 ! ! A9 A(1,2,8) 80.6899 100.0 60.9951 estimate D2E/DX2 ! ! A10 A(3,2,6) 113.0723 106.6593 116.475 estimate D2E/DX2 ! ! A11 A(3,2,8) 119.3313 113.0365 121.6495 estimate D2E/DX2 ! ! A12 A(6,2,8) 120.8757 112.9159 121.8749 estimate D2E/DX2 ! ! A13 A(1,7,10) 125.2376 125.2854 125.2842 estimate D2E/DX2 ! ! A14 A(1,7,13) 117.3784 115.7225 118.9867 estimate D2E/DX2 ! ! A15 A(10,7,13) 117.3798 118.9875 115.7245 estimate D2E/DX2 ! ! A16 A(2,8,9) 125.2373 125.2842 125.2849 estimate D2E/DX2 ! ! A17 A(2,8,14) 117.38 115.7245 118.988 estimate D2E/DX2 ! ! A18 A(9,8,14) 117.3784 118.9867 115.7225 estimate D2E/DX2 ! ! A19 A(8,9,15) 120.8781 121.8753 112.9169 estimate D2E/DX2 ! ! A20 A(8,9,16) 119.3283 121.649 113.0327 estimate D2E/DX2 ! ! A21 A(15,9,16) 113.0734 116.4751 106.6613 estimate D2E/DX2 ! ! A22 A(7,10,11) 119.3311 121.6491 113.0365 estimate D2E/DX2 ! ! A23 A(7,10,12) 120.8759 121.8753 112.9159 estimate D2E/DX2 ! ! A24 A(11,10,12) 113.0723 116.475 106.6593 estimate D2E/DX2 ! ! A25 A(8,9,10) 80.6875 60.9918 100.0 estimate D2E/DX2 ! ! A26 A(10,9,15) 103.7815 98.0365 111.4165 estimate D2E/DX2 ! ! A27 A(10,9,16) 112.0702 112.0105 112.9177 estimate D2E/DX2 ! ! A28 A(7,10,9) 80.6899 60.9951 100.0 estimate D2E/DX2 ! ! A29 A(9,10,11) 112.0671 112.0036 112.919 estimate D2E/DX2 ! ! A30 A(9,10,12) 103.7832 98.0414 111.4145 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0046 0.0054 0.0041 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 122.3387 120.0154 122.8715 estimate D2E/DX2 ! ! D3 D(4,1,2,8) -117.9764 -120.39 -115.0241 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -122.3316 -120.0078 -122.8635 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.0026 0.0022 0.0038 estimate D2E/DX2 ! ! D6 D(5,1,2,8) 119.6875 119.5968 122.1082 estimate D2E/DX2 ! ! D7 D(7,1,2,3) 117.9813 120.3954 115.0282 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -119.6846 -119.5946 -122.1045 estimate D2E/DX2 ! ! D9 D(7,1,2,8) 0.0004 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,10) -108.4547 -118.5796 -98.5777 estimate D2E/DX2 ! ! D11 D(2,1,7,13) 70.7711 60.6305 80.6061 estimate D2E/DX2 ! ! D12 D(4,1,7,10) 1.7033 1.7273 0.7234 estimate D2E/DX2 ! ! D13 D(4,1,7,13) -179.0709 -179.0626 179.9071 estimate D2E/DX2 ! ! D14 D(5,1,7,10) 150.9882 122.9244 -179.57 estimate D2E/DX2 ! ! D15 D(5,1,7,13) -29.786 -57.8655 -0.3863 estimate D2E/DX2 ! ! D16 D(1,2,8,9) 108.4555 118.5859 98.5737 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -70.7703 -60.6215 -80.6127 estimate D2E/DX2 ! ! D18 D(3,2,8,9) -1.7003 -1.7243 -0.7201 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 179.0739 179.0682 -179.9065 estimate D2E/DX2 ! ! D20 D(6,2,8,9) -150.984 -122.921 179.5753 estimate D2E/DX2 ! ! D21 D(6,2,8,14) 29.7903 57.8716 0.3889 estimate D2E/DX2 ! ! D22 D(1,7,10,11) -1.7002 -0.7199 -1.7243 estimate D2E/DX2 ! ! D23 D(1,7,10,12) -150.9839 179.5754 -122.921 estimate D2E/DX2 ! ! D24 D(13,7,10,11) 179.074 -179.9064 179.0682 estimate D2E/DX2 ! ! D25 D(13,7,10,12) 29.7903 0.3889 57.8716 estimate D2E/DX2 ! ! D26 D(2,8,9,15) 150.9883 -179.57 122.9245 estimate D2E/DX2 ! ! D27 D(2,8,9,16) 1.7034 0.7234 1.7274 estimate D2E/DX2 ! ! D28 D(14,8,9,15) -29.7859 -0.3863 -57.8654 estimate D2E/DX2 ! ! D29 D(14,8,9,16) -179.0709 179.9071 -179.0625 estimate D2E/DX2 ! ! D30 D(1,7,10,9) 108.4556 98.574 118.5859 estimate D2E/DX2 ! ! D31 D(13,7,10,9) -70.7702 -80.6124 -60.6215 estimate D2E/DX2 ! ! D32 D(2,8,9,10) -108.4547 -98.5777 -118.5796 estimate D2E/DX2 ! ! D33 D(14,8,9,10) 70.7711 80.6061 60.6305 estimate D2E/DX2 ! ! D34 D(8,9,10,7) 0.0007 0.0004 0.0002 estimate D2E/DX2 ! ! D35 D(8,9,10,11) 117.9814 115.0282 120.3956 estimate D2E/DX2 ! ! D36 D(8,9,10,12) -119.6845 -122.1045 -119.5944 estimate D2E/DX2 ! ! D37 D(15,9,10,7) 119.6877 122.1087 119.5968 estimate D2E/DX2 ! ! D38 D(15,9,10,11) -122.3315 -122.8635 -120.0078 estimate D2E/DX2 ! ! D39 D(15,9,10,12) 0.0026 0.0038 0.0022 estimate D2E/DX2 ! ! D40 D(16,9,10,7) -117.9762 -115.0236 -120.39 estimate D2E/DX2 ! ! D41 D(16,9,10,11) 0.0046 0.0041 0.0054 estimate D2E/DX2 ! ! D42 D(16,9,10,12) 122.3387 122.8715 120.0154 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 -0.049797 0.043976 -0.453936 2 6 0 -0.049847 0.043995 2.001998 3 1 0 0.963090 0.023474 2.412739 4 1 0 0.963131 0.023367 -0.864691 5 1 0 -0.599370 0.952482 -0.714396 6 1 0 -0.599467 0.952475 2.262453 7 6 0 -0.731653 -1.178951 -0.224340 8 6 0 -0.731693 -1.178953 1.772451 9 6 0 -0.193864 -2.471708 2.002070 10 6 0 -0.193827 -2.471728 -0.453865 11 1 0 0.814849 -2.566942 -0.864569 12 1 0 -0.843527 -3.311546 -0.714340 13 1 0 -1.747387 -1.120772 0.172004 14 1 0 -1.747416 -1.120834 1.376071 15 1 0 -0.843539 -3.311559 2.262508 16 1 0 0.814784 -2.566834 2.412861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455934 0.000000 3 H 3.040426 1.093239 0.000000 4 H 1.093238 3.040470 3.277431 0.000000 5 H 1.093277 2.916526 3.617087 1.824077 0.000000 6 H 2.916552 1.093276 1.824065 3.617179 2.976849 7 C 1.418870 2.630027 3.357405 2.174376 2.191041 8 C 2.630083 1.418876 2.174417 3.357458 3.277947 9 C 3.518720 2.519823 2.780850 3.972702 4.389613 10 C 2.519823 3.518644 3.972644 2.780796 3.457970 11 H 2.780850 3.972644 4.180070 2.594550 3.795908 12 H 3.457939 4.389542 4.915775 3.795822 4.271013 13 H 2.151801 2.754488 3.698226 3.119407 2.530223 14 H 2.754563 2.151826 3.119450 3.698281 3.160174 15 H 4.389614 3.457970 3.795908 4.915808 5.206114 16 H 3.972701 2.780796 2.594550 4.180132 4.915807 6 7 8 9 10 6 H 0.000000 7 C 3.277894 0.000000 8 C 2.191020 1.996791 0.000000 9 C 3.457939 2.630084 1.418873 0.000000 10 C 4.389542 1.418876 2.630028 2.455934 0.000000 11 H 4.915776 2.174415 3.357407 3.040426 1.093239 12 H 5.206029 2.191022 3.277894 2.916551 1.093276 13 H 3.160071 1.091874 1.896431 2.754561 2.151823 14 H 2.530231 1.896436 1.091874 2.151804 2.754490 15 H 4.271013 3.277949 2.191043 1.093277 2.916526 16 H 3.795821 3.357457 2.174380 1.093238 3.040470 11 12 13 14 15 11 H 0.000000 12 H 1.824065 0.000000 13 H 3.119446 2.530229 0.000000 14 H 3.698229 3.160072 1.204067 0.000000 15 H 3.617087 2.976848 3.160173 2.530225 0.000000 16 H 3.277431 3.617178 3.698277 3.119410 1.824077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228272 -1.259640 0.194333 2 6 0 1.227662 -1.260182 0.194328 3 1 0 1.638377 -1.297677 1.206790 4 1 0 -1.639054 -1.296873 1.206776 5 1 0 -1.488908 -2.135195 -0.406273 6 1 0 1.487941 -2.135817 -0.406314 7 6 0 -0.998396 0.000210 -0.416506 8 6 0 0.998396 -0.000212 -0.416509 9 6 0 1.228272 1.259641 0.194334 10 6 0 -1.227662 1.260182 0.194327 11 1 0 -1.638378 1.297677 1.206788 12 1 0 -1.487940 2.135818 -0.406315 13 1 0 -0.602033 0.000097 -1.433897 14 1 0 0.602034 -0.000097 -1.433901 15 1 0 1.488908 2.135196 -0.406272 16 1 0 1.639053 1.296873 1.206777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2822110 3.7871694 2.3166338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4701007086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.414808960 A.U. after 12 cycles Convg = 0.3260D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17904 -11.17802 -11.17689 -11.17651 -11.17601 Alpha occ. eigenvalues -- -11.17574 -1.10852 -1.01519 -0.92281 -0.87825 Alpha occ. eigenvalues -- -0.82531 -0.70972 -0.66420 -0.60745 -0.60203 Alpha occ. eigenvalues -- -0.56706 -0.53997 -0.53476 -0.51166 -0.48761 Alpha occ. eigenvalues -- -0.44061 -0.26329 -0.25377 Alpha virt. eigenvalues -- 0.09389 0.11093 0.23670 0.29292 0.30369 Alpha virt. eigenvalues -- 0.31650 0.34690 0.34777 0.35830 0.35951 Alpha virt. eigenvalues -- 0.36744 0.39199 0.49039 0.50455 0.54143 Alpha virt. eigenvalues -- 0.58123 0.62193 0.83046 0.86462 0.94833 Alpha virt. eigenvalues -- 0.97386 0.97807 1.02930 1.04010 1.04056 Alpha virt. eigenvalues -- 1.04525 1.04766 1.10762 1.14804 1.21615 Alpha virt. eigenvalues -- 1.24730 1.24820 1.25173 1.30221 1.30918 Alpha virt. eigenvalues -- 1.34838 1.34971 1.35673 1.35677 1.36931 Alpha virt. eigenvalues -- 1.43306 1.45591 1.59668 1.61466 1.76045 Alpha virt. eigenvalues -- 1.76561 1.76802 2.05920 2.11118 2.31758 Alpha virt. eigenvalues -- 2.95005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257747 0.034725 -0.000570 0.392777 0.389073 -0.001280 2 C 0.034725 5.257764 0.392776 -0.000570 -0.001280 0.389073 3 H -0.000570 0.392776 0.474445 -0.000151 0.000008 -0.026048 4 H 0.392777 -0.000570 -0.000151 0.474450 -0.026047 0.000008 5 H 0.389073 -0.001280 0.000008 -0.026047 0.470714 -0.000104 6 H -0.001280 0.389073 -0.026048 0.000008 -0.000104 0.470724 7 C 0.466062 -0.054613 0.001056 -0.052127 -0.047359 0.000636 8 C -0.054606 0.466065 -0.052121 0.001056 0.000636 -0.047363 9 C -0.003842 -0.071103 0.000241 0.000114 -0.000017 0.001846 10 C -0.071103 -0.003843 0.000114 0.000241 0.001846 -0.000017 11 H 0.000241 0.000114 -0.000015 0.001595 0.000009 0.000001 12 H 0.001846 -0.000017 0.000001 0.000009 -0.000048 0.000000 13 H -0.045228 0.002273 -0.000106 0.002070 -0.001332 0.000146 14 H 0.002275 -0.045226 0.002070 -0.000107 0.000146 -0.001333 15 H -0.000017 0.001846 0.000009 0.000001 0.000000 -0.000048 16 H 0.000114 0.000241 0.001595 -0.000015 0.000001 0.000009 7 8 9 10 11 12 1 C 0.466062 -0.054606 -0.003842 -0.071103 0.000241 0.001846 2 C -0.054613 0.466065 -0.071103 -0.003843 0.000114 -0.000017 3 H 0.001056 -0.052121 0.000241 0.000114 -0.000015 0.000001 4 H -0.052127 0.001056 0.000114 0.000241 0.001595 0.000009 5 H -0.047359 0.000636 -0.000017 0.001846 0.000009 -0.000048 6 H 0.000636 -0.047363 0.001846 -0.000017 0.000001 0.000000 7 C 5.855308 -0.509266 -0.054606 0.466063 -0.052121 -0.047363 8 C -0.509266 5.855308 0.466060 -0.054613 0.001056 0.000636 9 C -0.054606 0.466060 5.257747 0.034727 -0.000570 -0.001280 10 C 0.466063 -0.054613 0.034727 5.257764 0.392776 0.389073 11 H -0.052121 0.001056 -0.000570 0.392776 0.474446 -0.026048 12 H -0.047363 0.000636 -0.001280 0.389073 -0.026048 0.470723 13 H 0.424433 -0.053855 0.002274 -0.045226 0.002070 -0.001333 14 H -0.053855 0.424433 -0.045228 0.002274 -0.000106 0.000146 15 H 0.000636 -0.047359 0.389073 -0.001280 0.000008 -0.000104 16 H 0.001056 -0.052127 0.392777 -0.000570 -0.000151 0.000008 13 14 15 16 1 C -0.045228 0.002275 -0.000017 0.000114 2 C 0.002273 -0.045226 0.001846 0.000241 3 H -0.000106 0.002070 0.000009 0.001595 4 H 0.002070 -0.000107 0.000001 -0.000015 5 H -0.001332 0.000146 0.000000 0.000001 6 H 0.000146 -0.001333 -0.000048 0.000009 7 C 0.424433 -0.053855 0.000636 0.001056 8 C -0.053855 0.424433 -0.047359 -0.052127 9 C 0.002274 -0.045228 0.389073 0.392777 10 C -0.045226 0.002274 -0.001280 -0.000570 11 H 0.002070 -0.000106 0.000008 -0.000151 12 H -0.001333 0.000146 -0.000104 0.000008 13 H 0.505208 -0.030918 0.000146 -0.000106 14 H -0.030918 0.505205 -0.001332 0.002070 15 H 0.000146 -0.001332 0.470715 -0.026047 16 H -0.000106 0.002070 -0.026047 0.474449 Mulliken atomic charges: 1 1 C -0.368214 2 C -0.368227 3 H 0.206696 4 H 0.206695 5 H 0.213754 6 H 0.213751 7 C -0.343939 8 C -0.343940 9 C -0.368214 10 C -0.368227 11 H 0.206696 12 H 0.213751 13 H 0.239484 14 H 0.239485 15 H 0.213754 16 H 0.206695 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052235 2 C 0.052220 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.104455 8 C -0.104456 9 C 0.052236 10 C 0.052220 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): = 605.1333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3797 Tot= 0.3797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7973 YY= -37.0293 ZZ= -36.9834 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8606 YY= 1.9074 ZZ= 1.9533 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2377 XYY= 0.0000 XXY= 0.0000 XXZ= 6.7448 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4592 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.7236 YYYY= -335.5347 ZZZZ= -91.5276 XXXY= 0.0224 XXXZ= 0.0000 YYYX= -0.0058 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0245 XXZZ= -77.0132 YYZZ= -72.5138 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.264701007086D+02 E-N=-9.905998663381D+02 KE= 2.308188977303D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014592611 -0.038122468 -0.010568555 2 6 -0.014598001 -0.038118011 0.010572677 3 1 -0.009877153 -0.003077763 -0.011150046 4 1 -0.009874684 -0.003070306 0.011152139 5 1 0.002802092 -0.010351711 0.018853620 6 1 0.002802974 -0.010348428 -0.018855950 7 6 0.020689162 -0.001182383 -0.164800936 8 6 0.020685222 -0.001187804 0.164802682 9 6 -0.010148251 0.039539929 0.010566593 10 6 -0.010150356 0.039534736 -0.010572389 11 1 -0.009461715 0.004184576 0.011149600 12 1 0.003964833 0.009961286 0.018855940 13 1 0.016627394 -0.000953473 -0.076869860 14 1 0.016624686 -0.000949904 0.076870310 15 1 0.003965856 0.009964275 -0.018853305 16 1 -0.009459449 0.004177451 -0.011152520 ------------------------------------------------------------------- Cartesian Forces: Max 0.164802682 RMS 0.040173995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101400634 RMS 0.036799118 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 --- 0.05062 0.01779 0.01839 0.01839 0.03199 Eigenvalues --- 0.03253 0.03709 0.03856 0.04984 0.04985 Eigenvalues --- 0.05024 0.00732 0.05111 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08358 0.08822 Eigenvalues --- 0.08822 0.10055 0.10186 0.12550 0.15994 Eigenvalues --- 0.15999 0.17460 0.21946 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38201 0.40611 Eigenvalues --- 0.41931 0.426301000.000001000.000001000.00000 Eigenvalues --- 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 0.57849 -0.00300 -0.00408 -0.05454 -0.00300 R6 R7 R8 R9 R10 1 -0.00408 -0.05454 0.05454 0.00000 0.05454 R11 R12 R13 R14 R15 1 0.00000 0.00408 0.00300 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57849 0.00015 -0.03998 -0.11265 0.02786 A5 A6 A7 A8 A9 1 0.02439 0.02571 0.00013 -0.03996 -0.11265 A10 A11 A12 A13 A14 1 0.02786 0.02438 0.02571 0.00000 0.00954 A15 A16 A17 A18 A19 1 -0.00953 0.00000 0.00953 -0.00954 -0.02571 A20 A21 A22 A23 A24 1 -0.02439 -0.02786 -0.02438 -0.02571 -0.02786 A25 A26 A27 A28 A29 1 0.11265 0.03998 -0.00015 0.11265 -0.00013 A30 D1 D2 D3 D4 1 0.03996 0.00000 0.00840 0.01557 -0.00840 D5 D6 D7 D8 D9 1 0.00000 0.00718 -0.01558 -0.00718 0.00000 D10 D11 D12 D13 D14 1 0.05533 0.05526 -0.00436 -0.00444 0.16847 D15 D16 D17 D18 D19 1 0.16840 -0.05536 -0.05530 0.00436 0.00442 D20 D21 D22 D23 D24 1 -0.16847 -0.16841 -0.00436 0.16847 -0.00442 D25 D26 D27 D28 D29 1 0.16841 -0.16847 0.00436 -0.16840 0.00444 D30 D31 D32 D33 D34 1 0.05536 0.05530 -0.05533 -0.05526 0.00000 D35 D36 D37 D38 D39 1 0.01558 0.00718 -0.00718 0.00840 0.00000 D40 D41 D42 1 -0.01558 0.00000 -0.00840 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.57849 0.57849 0.00000 0.05062 2 R2 -0.00300 -0.00300 0.00000 0.01779 3 R3 -0.00408 -0.00408 -0.03464 0.01839 4 R4 -0.05454 -0.05454 -0.00163 0.01839 5 R5 -0.00300 -0.00300 -0.07035 0.03199 6 R6 -0.00408 -0.00408 -0.00001 0.03253 7 R7 -0.05454 -0.05454 0.00000 0.03709 8 R8 0.05454 0.05454 0.07170 0.03856 9 R9 0.00000 0.00000 -0.00008 0.04984 10 R10 0.05454 0.05454 -0.00831 0.04985 11 R11 0.00000 0.00000 0.00003 0.05024 12 R12 0.00408 0.00408 0.00000 0.00732 13 R13 0.00300 0.00300 0.00000 0.05111 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57849 -0.57849 -0.00411 0.07568 17 A1 0.00015 0.00015 0.00000 0.07667 18 A2 -0.03998 -0.03998 0.00000 0.08141 19 A3 -0.11265 -0.11265 -0.00667 0.08358 20 A4 0.02786 0.02786 0.00000 0.08822 21 A5 0.02439 0.02439 0.00001 0.08822 22 A6 0.02571 0.02571 0.00000 0.10055 23 A7 0.00013 0.00013 -0.08489 0.10186 24 A8 -0.03996 -0.03996 0.00000 0.12550 25 A9 -0.11265 -0.11265 0.00000 0.15994 26 A10 0.02786 0.02786 0.00000 0.15999 27 A11 0.02438 0.02438 0.00000 0.17460 28 A12 0.02571 0.02571 0.06557 0.21946 29 A13 0.00000 0.00000 0.00000 0.34434 30 A14 0.00954 0.00954 -0.01025 0.34437 31 A15 -0.00953 -0.00953 0.00000 0.34437 32 A16 0.00000 0.00000 -0.01025 0.34437 33 A17 0.00953 0.00953 0.00000 0.34440 34 A18 -0.00954 -0.00954 -0.00939 0.34441 35 A19 -0.02571 -0.02571 0.00002 0.34441 36 A20 -0.02439 -0.02439 -0.00939 0.34441 37 A21 -0.02786 -0.02786 -0.01023 0.34597 38 A22 -0.02438 -0.02438 -0.02895 0.34597 39 A23 -0.02571 -0.02571 0.00000 0.38201 40 A24 -0.02786 -0.02786 -0.00001 0.40611 41 A25 0.11265 0.11265 -0.00002 0.41931 42 A26 0.03998 0.03998 -0.07439 0.42630 43 A27 -0.00015 -0.00015 0.000001000.00000 44 A28 0.11265 0.11265 0.000001000.00000 45 A29 -0.00013 -0.00013 0.000001000.00000 46 A30 0.03996 0.03996 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00840 0.00840 0.000001000.00000 49 D3 0.01557 0.01557 0.000001000.00000 50 D4 -0.00840 -0.00840 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00718 0.00718 0.000001000.00000 53 D7 -0.01558 -0.01558 0.000001000.00000 54 D8 -0.00718 -0.00718 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05533 0.05533 0.000001000.00000 57 D11 0.05526 0.05526 0.000001000.00000 58 D12 -0.00436 -0.00436 0.000001000.00000 59 D13 -0.00444 -0.00444 0.000001000.00000 60 D14 0.16847 0.16847 0.000001000.00000 61 D15 0.16840 0.16840 0.000001000.00000 62 D16 -0.05536 -0.05536 0.000001000.00000 63 D17 -0.05530 -0.05530 0.000001000.00000 64 D18 0.00436 0.00436 0.000001000.00000 65 D19 0.00442 0.00442 0.000001000.00000 66 D20 -0.16847 -0.16847 0.000001000.00000 67 D21 -0.16841 -0.16841 0.000001000.00000 68 D22 -0.00436 -0.00436 0.000001000.00000 69 D23 0.16847 0.16847 0.000001000.00000 70 D24 -0.00442 -0.00442 0.000001000.00000 71 D25 0.16841 0.16841 0.000001000.00000 72 D26 -0.16847 -0.16847 0.000001000.00000 73 D27 0.00436 0.00436 0.000001000.00000 74 D28 -0.16840 -0.16840 0.000001000.00000 75 D29 0.00444 0.00444 0.000001000.00000 76 D30 0.05536 0.05536 0.000001000.00000 77 D31 0.05530 0.05530 0.000001000.00000 78 D32 -0.05533 -0.05533 0.000001000.00000 79 D33 -0.05526 -0.05526 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01558 0.01558 0.000001000.00000 82 D36 0.00718 0.00718 0.000001000.00000 83 D37 -0.00718 -0.00718 0.000001000.00000 84 D38 0.00840 0.00840 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01558 -0.01558 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.00840 -0.00840 0.000001000.00000 RFO step: Lambda0=5.061806251D-02 Lambda=-1.27515976D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.03065889 RMS(Int)= 0.00044786 Iteration 2 RMS(Cart)= 0.00068591 RMS(Int)= 0.00017891 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64104 0.10140 0.00000 -0.17113 -0.17113 4.46992 R2 2.06592 -0.01328 0.00000 0.00079 0.00079 2.06671 R3 2.06599 -0.01450 0.00000 0.00110 0.00110 2.06710 R4 2.68127 -0.07439 0.00000 0.01583 0.01583 2.69711 R5 2.06592 -0.01328 0.00000 0.00079 0.00079 2.06671 R6 2.06599 -0.01450 0.00000 0.00110 0.00110 2.06710 R7 2.68129 -0.07439 0.00000 0.01583 0.01583 2.69712 R8 2.68129 -0.07439 0.00000 -0.01688 -0.01688 2.66441 R9 2.06334 -0.04342 0.00000 -0.00036 -0.00036 2.06298 R10 2.68128 -0.07439 0.00000 -0.01688 -0.01688 2.66440 R11 2.06334 -0.04342 0.00000 -0.00036 -0.00036 2.06298 R12 2.06599 -0.01450 0.00000 -0.00134 -0.00134 2.06465 R13 2.06592 -0.01328 0.00000 -0.00101 -0.00101 2.06491 R14 2.06592 -0.01328 0.00000 -0.00101 -0.00101 2.06491 R15 2.06599 -0.01450 0.00000 -0.00134 -0.00134 2.06465 R16 4.64104 0.10140 0.00000 0.17589 0.17589 4.81693 A1 1.95599 -0.05525 0.00000 -0.00092 -0.00086 1.95514 A2 1.81133 0.01334 0.00000 0.01221 0.01238 1.82371 A3 1.40826 0.04601 0.00000 0.03460 0.03457 1.44284 A4 1.97350 0.01240 0.00000 -0.00822 -0.00848 1.96503 A5 2.08267 -0.00968 0.00000 -0.00745 -0.00777 2.07490 A6 2.10972 -0.00613 0.00000 -0.00781 -0.00844 2.10128 A7 1.95594 -0.05525 0.00000 -0.00092 -0.00085 1.95509 A8 1.81136 0.01334 0.00000 0.01220 0.01237 1.82373 A9 1.40830 0.04602 0.00000 0.03460 0.03457 1.44288 A10 1.97348 0.01241 0.00000 -0.00822 -0.00848 1.96501 A11 2.08272 -0.00968 0.00000 -0.00745 -0.00777 2.07495 A12 2.10968 -0.00613 0.00000 -0.00781 -0.00844 2.10124 A13 2.18581 0.06037 0.00000 0.00057 0.00058 2.18639 A14 2.04864 -0.03032 0.00000 -0.00315 -0.00315 2.04548 A15 2.04866 -0.03032 0.00000 0.00257 0.00257 2.05123 A16 2.18580 0.06037 0.00000 0.00057 0.00058 2.18638 A17 2.04867 -0.03032 0.00000 -0.00315 -0.00315 2.04552 A18 2.04864 -0.03032 0.00000 0.00257 0.00257 2.05121 A19 2.10972 -0.00613 0.00000 0.00762 0.00702 2.11674 A20 2.08267 -0.00968 0.00000 0.00718 0.00684 2.08951 A21 1.97350 0.01240 0.00000 0.00850 0.00824 1.98174 A22 2.08272 -0.00968 0.00000 0.00718 0.00684 2.08956 A23 2.10968 -0.00613 0.00000 0.00762 0.00702 2.11671 A24 1.97348 0.01241 0.00000 0.00850 0.00824 1.98172 A25 1.40826 0.04601 0.00000 -0.03297 -0.03301 1.37525 A26 1.81133 0.01334 0.00000 -0.01178 -0.01161 1.79972 A27 1.95599 -0.05525 0.00000 -0.00083 -0.00077 1.95523 A28 1.40830 0.04602 0.00000 -0.03297 -0.03301 1.37530 A29 1.95594 -0.05525 0.00000 -0.00084 -0.00077 1.95517 A30 1.81136 0.01334 0.00000 -0.01177 -0.01161 1.79975 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 2.13521 -0.00674 0.00000 -0.00269 -0.00286 2.13235 D3 -2.05908 -0.00502 0.00000 -0.00480 -0.00473 -2.06381 D4 -2.13509 0.00674 0.00000 0.00269 0.00286 -2.13223 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 2.08894 0.00172 0.00000 -0.00211 -0.00188 2.08707 D7 2.05916 0.00502 0.00000 0.00480 0.00473 2.06390 D8 -2.08889 -0.00172 0.00000 0.00211 0.00187 -2.08702 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -1.89289 0.07151 0.00000 -0.01513 -0.01515 -1.90805 D11 1.23519 0.04722 0.00000 -0.01560 -0.01564 1.21955 D12 0.02973 0.03258 0.00000 0.00220 0.00211 0.03184 D13 -3.12538 0.00829 0.00000 0.00173 0.00163 -3.12374 D14 2.63524 0.02903 0.00000 -0.04979 -0.04966 2.58559 D15 -0.51986 0.00474 0.00000 -0.05027 -0.05014 -0.57000 D16 1.89291 -0.07151 0.00000 0.01514 0.01516 1.90807 D17 -1.23517 -0.04722 0.00000 0.01562 0.01565 -1.21952 D18 -0.02968 -0.03258 0.00000 -0.00220 -0.00211 -0.03179 D19 3.12543 -0.00829 0.00000 -0.00172 -0.00163 3.12380 D20 -2.63517 -0.02903 0.00000 0.04979 0.04965 -2.58551 D21 0.51994 -0.00474 0.00000 0.05027 0.05014 0.57008 D22 -0.02967 -0.03258 0.00000 0.00041 0.00049 -0.02919 D23 -2.63517 -0.02903 0.00000 -0.05127 -0.05138 -2.68655 D24 3.12543 -0.00829 0.00000 0.00093 0.00101 3.12644 D25 0.51994 -0.00474 0.00000 -0.05075 -0.05086 0.46908 D26 2.63524 0.02903 0.00000 0.05127 0.05138 2.68662 D27 0.02973 0.03258 0.00000 -0.00041 -0.00049 0.02924 D28 -0.51986 0.00474 0.00000 0.05075 0.05085 -0.46901 D29 -3.12538 0.00829 0.00000 -0.00094 -0.00101 -3.12639 D30 1.89291 -0.07151 0.00000 -0.01807 -0.01805 1.87485 D31 -1.23517 -0.04722 0.00000 -0.01756 -0.01753 -1.25270 D32 -1.89289 0.07151 0.00000 0.01806 0.01805 -1.87485 D33 1.23519 0.04722 0.00000 0.01754 0.01752 1.25271 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.05916 0.00502 0.00000 -0.00454 -0.00459 2.05457 D36 -2.08889 -0.00172 0.00000 -0.00220 -0.00239 -2.09128 D37 2.08895 0.00172 0.00000 0.00220 0.00239 2.09134 D38 -2.13509 0.00674 0.00000 -0.00234 -0.00220 -2.13728 D39 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D40 -2.05907 -0.00502 0.00000 0.00454 0.00459 -2.05448 D41 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D42 2.13521 -0.00674 0.00000 0.00234 0.00220 2.13741 Item Value Threshold Converged? Maximum Force 0.101401 0.000450 NO RMS Force 0.036799 0.000300 NO Maximum Displacement 0.087944 0.001800 NO RMS Displacement 0.030665 0.001200 NO Predicted change in Energy= 2.905154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043340 0.047231 -0.408658 2 6 0 -0.043385 0.047247 1.956721 3 1 0 0.970378 0.031779 2.366757 4 1 0 0.970416 0.031675 -0.818703 5 1 0 -0.593435 0.952218 -0.682383 6 1 0 -0.593525 0.952209 2.230439 7 6 0 -0.732370 -1.189339 -0.226531 8 6 0 -0.732407 -1.189342 1.774640 9 6 0 -0.200201 -2.465911 2.048608 10 6 0 -0.200166 -2.465934 -0.500401 11 1 0 0.808826 -2.555753 -0.910124 12 1 0 -0.848607 -3.309576 -0.748374 13 1 0 -1.748920 -1.140636 0.168474 14 1 0 -1.748942 -1.140699 1.379590 15 1 0 -0.848615 -3.309587 2.296540 16 1 0 0.808761 -2.555642 2.458421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365379 0.000000 3 H 2.954791 1.093656 0.000000 4 H 1.093655 2.954829 3.185460 0.000000 5 H 1.093861 2.843660 3.548236 1.819784 0.000000 6 H 2.843680 1.093860 1.819771 3.548318 2.912822 7 C 1.427248 2.602006 3.334010 2.177389 2.193940 8 C 2.602059 1.427255 2.177433 3.334054 3.262293 9 C 3.518329 2.519722 2.776676 3.978662 4.392784 10 C 2.519724 3.518254 3.978610 2.776622 3.445510 11 H 2.784453 3.964931 4.178441 2.594080 3.784714 12 H 3.468719 4.385680 4.917052 3.804964 4.269937 13 H 2.157107 2.741851 3.688033 3.121478 2.537547 14 H 2.741913 2.157133 3.121523 3.688070 3.157092 15 H 4.385748 3.468747 3.805048 4.917077 5.205966 16 H 3.964992 2.784401 2.594083 4.178503 4.912829 6 7 8 9 10 6 H 0.000000 7 C 3.262239 0.000000 8 C 2.193919 2.001171 0.000000 9 C 3.445477 2.662536 1.409940 0.000000 10 C 4.392712 1.409943 2.662476 2.549009 0.000000 11 H 4.912791 2.170178 3.383849 3.127347 1.092705 12 H 5.205881 2.186604 3.297650 2.992542 1.092565 13 H 3.156998 1.091684 1.901432 2.773048 2.145332 14 H 2.537557 1.901423 1.091685 2.145314 2.772963 15 H 4.269934 3.297704 2.186623 1.092566 2.992510 16 H 3.784626 3.383909 2.170145 1.092704 3.127397 11 12 13 14 15 11 H 0.000000 12 H 1.827976 0.000000 13 H 3.115765 2.521007 0.000000 14 H 3.713131 3.169047 1.211116 0.000000 15 H 3.687556 3.044914 3.169158 2.521004 0.000000 16 H 3.368545 3.687658 3.713198 3.115732 1.827986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182981 1.265369 0.189100 2 6 0 -1.182398 1.265862 0.189092 3 1 0 -1.592408 1.317742 1.201655 4 1 0 1.593052 1.316995 1.201650 5 1 0 1.456872 2.131827 -0.419806 6 1 0 -1.455950 2.132402 -0.419849 7 6 0 1.000585 -0.014137 -0.416403 8 6 0 -1.000586 -0.013736 -0.416408 9 6 0 -1.274795 -1.252145 0.199291 10 6 0 1.274214 -1.252682 0.199287 11 1 0 1.683948 -1.275471 1.212008 12 1 0 1.521997 -2.137521 -0.391781 13 1 0 0.605560 -0.032877 -1.433939 14 1 0 -0.605556 -0.032695 -1.433938 15 1 0 -1.522916 -2.136914 -0.391741 16 1 0 -1.684597 -1.274682 1.211989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2868114 3.7784575 2.3146385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4502213551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.422479171 A.U. after 15 cycles Convg = 0.2184D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001670101 -0.016264502 0.015558419 2 6 -0.001674411 -0.016259940 -0.015554357 3 1 -0.010434999 -0.003469178 -0.010777747 4 1 -0.010432449 -0.003461411 0.010780272 5 1 0.001948626 -0.012040076 0.015002548 6 1 0.001949613 -0.012036624 -0.015004691 7 6 0.017113548 -0.038025283 -0.159755156 8 6 0.017111740 -0.038030236 0.159756343 9 6 -0.019260399 0.058141890 0.030529400 10 6 -0.019262256 0.058137557 -0.030536103 11 1 -0.008899309 0.003562107 0.011212867 12 1 0.004757265 0.008223949 0.021258335 13 1 0.016446762 -0.000131997 -0.075650918 14 1 0.016445006 -0.000128422 0.075651319 15 1 0.004758519 0.008226757 -0.021255405 16 1 -0.008897156 0.003555410 -0.011215125 ------------------------------------------------------------------- Cartesian Forces: Max 0.159756343 RMS 0.040731741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116088277 RMS 0.036110690 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 --- -0.12237 0.00730 0.01777 0.01839 0.01839 Eigenvalues --- 0.03147 0.03241 0.03704 0.03722 0.04834 Eigenvalues --- 0.04853 0.05200 0.05237 0.05870 0.07358 Eigenvalues --- 0.07535 0.07666 0.08179 0.08275 0.08777 Eigenvalues --- 0.08811 0.10076 0.10185 0.12547 0.15943 Eigenvalues --- 0.15998 0.17478 0.21880 0.33379 0.34434 Eigenvalues --- 0.34437 0.34437 0.34437 0.34441 0.34441 Eigenvalues --- 0.34441 0.34444 0.34597 0.34606 0.38200 Eigenvalues --- 0.40619 0.426081000.000001000.000001000.00000 Eigenvalues --- 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 0.57857 -0.00300 -0.00409 -0.05449 -0.00300 R6 R7 R8 R9 R10 1 -0.00409 -0.05449 0.05456 -0.00002 0.05456 R11 R12 R13 R14 R15 1 -0.00003 0.00407 0.00299 0.00299 0.00407 R16 A1 A2 A3 A4 1 -0.57825 -0.00045 -0.04113 -0.11239 0.02961 A5 A6 A7 A8 A9 1 0.02662 0.02985 -0.00048 -0.04111 -0.11238 A10 A11 A12 A13 A14 1 0.02962 0.02661 0.02985 0.00024 0.00942 A15 A16 A17 A18 A19 1 -0.00965 0.00024 0.00941 -0.00966 -0.02174 A20 A21 A22 A23 A24 1 -0.02216 -0.02616 -0.02215 -0.02174 -0.02616 A25 A26 A27 A28 A29 1 0.11300 0.03886 -0.00061 0.11299 -0.00058 A30 D1 D2 D3 D4 1 0.03884 0.00000 0.00940 0.01509 -0.00940 D5 D6 D7 D8 D9 1 0.00000 0.00569 -0.01509 -0.00569 0.00000 D10 D11 D12 D13 D14 1 0.05565 0.05559 -0.00375 -0.00381 0.16769 D15 D16 D17 D18 D19 1 0.16763 -0.05568 -0.05563 0.00375 0.00379 D20 D21 D22 D23 D24 1 -0.16768 -0.16764 -0.00491 0.16921 -0.00499 D25 D26 D27 D28 D29 1 0.16913 -0.16922 0.00491 -0.16912 0.00500 D30 D31 D32 D33 D34 1 0.05520 0.05513 -0.05518 -0.05508 0.00000 D35 D36 D37 D38 D39 1 0.01599 0.00857 -0.00858 0.00741 -0.00001 D40 D41 D42 1 -0.01598 0.00000 -0.00741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57857 0.57857 -0.03632 -0.12237 2 R2 -0.00300 -0.00300 0.00000 0.00730 3 R3 -0.00409 -0.00409 0.00000 0.01777 4 R4 -0.05449 -0.05449 0.03491 0.01839 5 R5 -0.00300 -0.00300 -0.00045 0.01839 6 R6 -0.00409 -0.00409 0.07720 0.03147 7 R7 -0.05449 -0.05449 0.00001 0.03241 8 R8 0.05456 0.05456 0.05679 0.03704 9 R9 -0.00002 -0.00002 -0.00005 0.03722 10 R10 0.05456 0.05456 -0.00001 0.04834 11 R11 -0.00003 -0.00003 0.00190 0.04853 12 R12 0.00407 0.00407 -0.00003 0.05200 13 R13 0.00299 0.00299 0.00598 0.05237 14 R14 0.00299 0.00299 0.00896 0.05870 15 R15 0.00407 0.00407 0.00000 0.07358 16 R16 -0.57825 -0.57825 -0.01215 0.07535 17 A1 -0.00045 -0.00045 0.00536 0.07666 18 A2 -0.04113 -0.04113 0.00000 0.08179 19 A3 -0.11239 -0.11239 -0.00327 0.08275 20 A4 0.02961 0.02961 -0.00279 0.08777 21 A5 0.02662 0.02662 0.00000 0.08811 22 A6 0.02985 0.02985 0.00000 0.10076 23 A7 -0.00048 -0.00048 -0.08136 0.10185 24 A8 -0.04111 -0.04111 0.00000 0.12547 25 A9 -0.11238 -0.11238 0.00348 0.15943 26 A10 0.02962 0.02962 0.00000 0.15998 27 A11 0.02661 0.02661 0.00000 0.17478 28 A12 0.02985 0.02985 0.06218 0.21880 29 A13 0.00024 0.00024 0.02028 0.33379 30 A14 0.00942 0.00942 -0.00182 0.34434 31 A15 -0.00965 -0.00965 -0.00213 0.34437 32 A16 0.00024 0.00024 -0.00004 0.34437 33 A17 0.00941 0.00941 -0.01364 0.34437 34 A18 -0.00966 -0.00966 -0.00926 0.34441 35 A19 -0.02174 -0.02174 -0.00011 0.34441 36 A20 -0.02216 -0.02216 -0.00907 0.34441 37 A21 -0.02616 -0.02616 -0.00457 0.34444 38 A22 -0.02215 -0.02215 -0.00004 0.34597 39 A23 -0.02174 -0.02174 -0.03227 0.34606 40 A24 -0.02616 -0.02616 0.00000 0.38200 41 A25 0.11300 0.11300 -0.00001 0.40619 42 A26 0.03886 0.03886 -0.07284 0.42608 43 A27 -0.00061 -0.00061 0.000001000.00000 44 A28 0.11299 0.11299 0.000001000.00000 45 A29 -0.00058 -0.00058 0.000001000.00000 46 A30 0.03884 0.03884 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00940 0.00940 0.000001000.00000 49 D3 0.01509 0.01509 0.000001000.00000 50 D4 -0.00940 -0.00940 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00569 0.00569 0.000001000.00000 53 D7 -0.01509 -0.01509 0.000001000.00000 54 D8 -0.00569 -0.00569 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05565 0.05565 0.000001000.00000 57 D11 0.05559 0.05559 0.000001000.00000 58 D12 -0.00375 -0.00375 0.000001000.00000 59 D13 -0.00381 -0.00381 0.000001000.00000 60 D14 0.16769 0.16769 0.000001000.00000 61 D15 0.16763 0.16763 0.000001000.00000 62 D16 -0.05568 -0.05568 0.000001000.00000 63 D17 -0.05563 -0.05563 0.000001000.00000 64 D18 0.00375 0.00375 0.000001000.00000 65 D19 0.00379 0.00379 0.000001000.00000 66 D20 -0.16768 -0.16768 0.000001000.00000 67 D21 -0.16764 -0.16764 0.000001000.00000 68 D22 -0.00491 -0.00491 0.000001000.00000 69 D23 0.16921 0.16921 0.000001000.00000 70 D24 -0.00499 -0.00499 0.000001000.00000 71 D25 0.16913 0.16913 0.000001000.00000 72 D26 -0.16922 -0.16922 0.000001000.00000 73 D27 0.00491 0.00491 0.000001000.00000 74 D28 -0.16912 -0.16912 0.000001000.00000 75 D29 0.00500 0.00500 0.000001000.00000 76 D30 0.05520 0.05520 0.000001000.00000 77 D31 0.05513 0.05513 0.000001000.00000 78 D32 -0.05518 -0.05518 0.000001000.00000 79 D33 -0.05508 -0.05508 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01599 0.01599 0.000001000.00000 82 D36 0.00857 0.00857 0.000001000.00000 83 D37 -0.00858 -0.00858 0.000001000.00000 84 D38 0.00741 0.00741 0.000001000.00000 85 D39 -0.00001 -0.00001 0.000001000.00000 86 D40 -0.01598 -0.01598 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.00741 -0.00741 0.000001000.00000 RFO step: Lambda0=9.969381219D-03 Lambda=-1.23242830D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.05151763 RMS(Int)= 0.00122847 Iteration 2 RMS(Cart)= 0.00153058 RMS(Int)= 0.00027300 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00027299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46992 0.07604 0.00000 0.16252 0.16256 4.63248 R2 2.06671 -0.01366 0.00000 -0.00550 -0.00550 2.06120 R3 2.06710 -0.01470 0.00000 -0.00604 -0.00604 2.06105 R4 2.69711 -0.04740 0.00000 -0.02406 -0.02406 2.67305 R5 2.06671 -0.01366 0.00000 -0.00551 -0.00551 2.06121 R6 2.06710 -0.01469 0.00000 -0.00604 -0.00604 2.06105 R7 2.69712 -0.04740 0.00000 -0.02406 -0.02406 2.67306 R8 2.66441 -0.09507 0.00000 -0.02260 -0.02260 2.64181 R9 2.06298 -0.04269 0.00000 -0.01626 -0.01626 2.04672 R10 2.66440 -0.09508 0.00000 -0.02260 -0.02260 2.64180 R11 2.06298 -0.04269 0.00000 -0.01626 -0.01626 2.04672 R12 2.06465 -0.01400 0.00000 -0.00490 -0.00490 2.05975 R13 2.06491 -0.01271 0.00000 -0.00455 -0.00455 2.06036 R14 2.06491 -0.01271 0.00000 -0.00455 -0.00455 2.06037 R15 2.06465 -0.01400 0.00000 -0.00490 -0.00490 2.05975 R16 4.81693 0.11609 0.00000 0.05171 0.05167 4.86860 A1 1.95514 -0.05413 0.00000 -0.04001 -0.03994 1.91520 A2 1.82371 0.01239 0.00000 0.00486 0.00501 1.82872 A3 1.44284 0.05032 0.00000 0.02655 0.02610 1.46894 A4 1.96503 0.01286 0.00000 0.01001 0.00983 1.97486 A5 2.07490 -0.01083 0.00000 -0.00401 -0.00361 2.07128 A6 2.10128 -0.00831 0.00000 -0.00193 -0.00205 2.09924 A7 1.95509 -0.05413 0.00000 -0.04001 -0.03994 1.91515 A8 1.82373 0.01239 0.00000 0.00486 0.00501 1.82874 A9 1.44288 0.05033 0.00000 0.02656 0.02610 1.46898 A10 1.96501 0.01286 0.00000 0.01002 0.00983 1.97484 A11 2.07495 -0.01083 0.00000 -0.00402 -0.00362 2.07134 A12 2.10124 -0.00831 0.00000 -0.00193 -0.00204 2.09920 A13 2.18639 0.05864 0.00000 0.02585 0.02595 2.21234 A14 2.04548 -0.02755 0.00000 -0.01106 -0.01121 2.03427 A15 2.05123 -0.03134 0.00000 -0.01505 -0.01519 2.03604 A16 2.18638 0.05864 0.00000 0.02586 0.02595 2.21233 A17 2.04552 -0.02755 0.00000 -0.01106 -0.01121 2.03430 A18 2.05121 -0.03135 0.00000 -0.01505 -0.01519 2.03601 A19 2.11674 -0.00412 0.00000 -0.00604 -0.00684 2.10991 A20 2.08951 -0.00804 0.00000 -0.00789 -0.00724 2.08227 A21 1.98174 0.01119 0.00000 0.00293 0.00279 1.98453 A22 2.08956 -0.00804 0.00000 -0.00789 -0.00724 2.08232 A23 2.11671 -0.00412 0.00000 -0.00604 -0.00684 2.10987 A24 1.98172 0.01120 0.00000 0.00293 0.00279 1.98451 A25 1.37525 0.03909 0.00000 0.04787 0.04742 1.42268 A26 1.79972 0.01423 0.00000 0.01478 0.01522 1.81494 A27 1.95523 -0.05359 0.00000 -0.04017 -0.04016 1.91507 A28 1.37530 0.03910 0.00000 0.04787 0.04742 1.42272 A29 1.95517 -0.05359 0.00000 -0.04017 -0.04016 1.91501 A30 1.79975 0.01423 0.00000 0.01478 0.01522 1.81497 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 2.13235 -0.00674 0.00000 -0.00712 -0.00693 2.12543 D3 -2.06381 -0.00406 0.00000 -0.00316 -0.00283 -2.06664 D4 -2.13223 0.00674 0.00000 0.00711 0.00692 -2.12531 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 2.08707 0.00268 0.00000 0.00395 0.00410 2.09116 D7 2.06390 0.00406 0.00000 0.00316 0.00283 2.06672 D8 -2.08702 -0.00268 0.00000 -0.00395 -0.00409 -2.09111 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -1.90805 0.06764 0.00000 0.07262 0.07272 -1.83533 D11 1.21955 0.04440 0.00000 0.05014 0.05010 1.26965 D12 0.03184 0.03213 0.00000 0.04091 0.04092 0.07276 D13 -3.12374 0.00888 0.00000 0.01843 0.01830 -3.10544 D14 2.58559 0.02447 0.00000 0.05179 0.05197 2.63755 D15 -0.57000 0.00122 0.00000 0.02931 0.02935 -0.54065 D16 1.90807 -0.06764 0.00000 -0.07262 -0.07273 1.83534 D17 -1.21952 -0.04440 0.00000 -0.05015 -0.05011 -1.26963 D18 -0.03179 -0.03213 0.00000 -0.04091 -0.04093 -0.07272 D19 3.12380 -0.00888 0.00000 -0.01843 -0.01831 3.10549 D20 -2.58551 -0.02447 0.00000 -0.05179 -0.05197 -2.63748 D21 0.57008 -0.00122 0.00000 -0.02932 -0.02935 0.54072 D22 -0.02919 -0.03087 0.00000 -0.04130 -0.04132 -0.07051 D23 -2.68655 -0.03153 0.00000 -0.01583 -0.01609 -2.70263 D24 3.12644 -0.00759 0.00000 -0.01879 -0.01871 3.10773 D25 0.46908 -0.00825 0.00000 0.00668 0.00652 0.47560 D26 2.68662 0.03153 0.00000 0.01583 0.01608 2.70271 D27 0.02924 0.03087 0.00000 0.04130 0.04132 0.07056 D28 -0.46901 0.00825 0.00000 -0.00669 -0.00653 -0.47553 D29 -3.12639 0.00758 0.00000 0.01879 0.01871 -3.10768 D30 1.87485 -0.07155 0.00000 -0.06183 -0.06196 1.81289 D31 -1.25270 -0.04827 0.00000 -0.03931 -0.03935 -1.29206 D32 -1.87485 0.07154 0.00000 0.06182 0.06196 -1.81288 D33 1.25271 0.04826 0.00000 0.03931 0.03936 1.29206 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.05457 0.00572 0.00000 0.00883 0.00812 2.06270 D36 -2.09128 -0.00046 0.00000 0.00020 -0.00047 -2.09175 D37 2.09134 0.00046 0.00000 -0.00020 0.00047 2.09181 D38 -2.13728 0.00618 0.00000 0.00863 0.00859 -2.12869 D39 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D40 -2.05448 -0.00572 0.00000 -0.00883 -0.00812 -2.06261 D41 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D42 2.13741 -0.00619 0.00000 -0.00863 -0.00860 2.12881 Item Value Threshold Converged? Maximum Force 0.116088 0.000450 NO RMS Force 0.036111 0.000300 NO Maximum Displacement 0.266889 0.001800 NO RMS Displacement 0.051818 0.001200 NO Predicted change in Energy=-8.277145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049340 0.044343 -0.451669 2 6 0 -0.049392 0.044361 1.999733 3 1 0 0.977266 0.034829 2.367975 4 1 0 0.977314 0.034727 -0.819920 5 1 0 -0.596253 0.946024 -0.729885 6 1 0 -0.596351 0.946016 2.277940 7 6 0 -0.730413 -1.187040 -0.307841 8 6 0 -0.730453 -1.187043 1.855951 9 6 0 -0.201649 -2.464598 2.062280 10 6 0 -0.201617 -2.464619 -0.514075 11 1 0 0.819659 -2.566526 -0.881989 12 1 0 -0.847887 -3.301837 -0.777584 13 1 0 -1.759047 -1.135182 0.027246 14 1 0 -1.759077 -1.135246 1.520821 15 1 0 -0.847895 -3.301847 2.325751 16 1 0 0.819602 -2.566419 2.430282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.451402 0.000000 3 H 3.000734 1.090743 0.000000 4 H 1.090742 3.000776 3.187895 0.000000 5 H 1.090663 2.926237 3.592071 1.820626 0.000000 6 H 2.926261 1.090663 1.820615 3.592159 3.007824 7 C 1.414515 2.702783 3.401342 2.161312 2.178550 8 C 2.702839 1.414522 2.161353 3.401393 3.354777 9 C 3.554986 2.514353 2.780365 3.992951 4.425408 10 C 2.514353 3.554909 3.992896 2.780315 3.440174 11 H 2.785134 3.984507 4.165831 2.606765 3.790244 12 H 3.455549 4.421325 4.935490 3.803394 4.255574 13 H 2.131604 2.864427 3.786205 3.094195 2.501350 14 H 2.864498 2.131631 3.094239 3.786257 3.278646 15 H 4.421396 3.455576 3.803472 4.935520 5.238763 16 H 3.984568 2.785085 2.606766 4.165891 4.932399 6 7 8 9 10 6 H 0.000000 7 C 3.354723 0.000000 8 C 2.178531 2.163793 0.000000 9 C 3.440143 2.743942 1.397981 0.000000 10 C 4.425335 1.397986 2.743882 2.576354 0.000000 11 H 4.932361 2.152986 3.435424 3.118040 1.090298 12 H 5.238678 2.169521 3.379593 3.030415 1.089970 13 H 3.278546 1.083080 2.098775 2.886901 2.118022 14 H 2.501362 2.098771 1.083080 2.118002 2.886817 15 H 4.255573 3.379647 2.169539 1.089971 3.030385 16 H 3.790162 3.435485 2.152953 1.090298 3.118091 11 12 13 14 15 11 H 0.000000 12 H 1.825456 0.000000 13 H 3.086288 2.484423 0.000000 14 H 3.804199 3.287407 1.493575 0.000000 15 H 3.689312 3.103334 3.287516 2.484416 0.000000 16 H 3.312271 3.689413 3.804268 3.086254 1.825466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225878 1.261603 0.187962 2 6 0 -1.225523 1.261895 0.187950 3 1 0 -1.593742 1.317705 1.213143 4 1 0 1.594153 1.317245 1.213143 5 1 0 1.504181 2.126651 -0.415184 6 1 0 -1.503643 2.126978 -0.415230 7 6 0 1.081897 -0.010579 -0.413432 8 6 0 -1.081896 -0.010339 -0.413436 9 6 0 -1.288355 -1.251661 0.195536 10 6 0 1.287999 -1.251972 0.195526 11 1 0 1.655927 -1.288776 1.221209 12 1 0 1.551399 -2.128619 -0.396205 13 1 0 0.746790 -0.024194 -1.443276 14 1 0 -0.746785 -0.024091 -1.443277 15 1 0 -1.551935 -2.128278 -0.396160 16 1 0 -1.656344 -1.288298 1.221202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2968360 3.5625037 2.2354502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1296121282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.486231248 A.U. after 13 cycles Convg = 0.3602D-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 -0.001715677 -0.021199163 0.009426405 2 6 -0.001720674 -0.021195775 -0.009422643 3 1 -0.008661745 -0.001851932 -0.009273254 4 1 -0.008659506 -0.001844832 0.009275602 5 1 0.001834478 -0.009475177 0.016007050 6 1 0.001835439 -0.009472179 -0.016009155 7 6 0.012832207 -0.019294940 -0.103653980 8 6 0.012831575 -0.019297253 0.103654763 9 6 -0.008675179 0.042284582 0.018630892 10 6 -0.008677775 0.042281143 -0.018635818 11 1 -0.007796757 0.002118863 0.009644651 12 1 0.003676112 0.007215457 0.019595389 13 1 0.008507899 0.000197659 -0.036652175 14 1 0.008507214 0.000203080 0.036652161 15 1 0.003677198 0.007218018 -0.019592764 16 1 -0.007794810 0.002112449 -0.009647124 ------------------------------------------------------------------- Cartesian Forces: Max 0.103654763 RMS 0.026275853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062274176 RMS 0.020724941 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 --- -0.13267 0.00689 0.01802 0.01843 0.02022 Eigenvalues --- 0.03135 0.03187 0.04000 0.04984 0.05113 Eigenvalues --- 0.05375 0.05385 0.05891 0.06799 0.07320 Eigenvalues --- 0.07712 0.07779 0.08017 0.08316 0.08503 Eigenvalues --- 0.08536 0.10184 0.12284 0.15874 0.15990 Eigenvalues --- 0.16217 0.17640 0.32775 0.33513 0.34406 Eigenvalues --- 0.34434 0.34437 0.34437 0.34440 0.34441 Eigenvalues --- 0.34441 0.34444 0.34597 0.38410 0.40711 Eigenvalues --- 0.40802 0.630041000.000001000.000001000.00000 Eigenvalues --- 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 0.58418 -0.00324 -0.00434 -0.05536 -0.00324 R6 R7 R8 R9 R10 1 -0.00434 -0.05536 0.05334 -0.00075 0.05334 R11 R12 R13 R14 R15 1 -0.00075 0.00384 0.00277 0.00277 0.00383 R16 A1 A2 A3 A4 1 -0.57429 -0.00170 -0.04191 -0.11062 0.02927 A5 A6 A7 A8 A9 1 0.02433 0.03133 -0.00172 -0.04189 -0.11061 A10 A11 A12 A13 A14 1 0.02927 0.02432 0.03133 0.00142 0.00877 A15 A16 A17 A18 A19 1 -0.01021 0.00142 0.00877 -0.01022 -0.02650 A20 A21 A22 A23 A24 1 -0.02173 -0.02642 -0.02172 -0.02651 -0.02643 A25 A26 A27 A28 A29 1 0.11428 0.04145 -0.00280 0.11427 -0.00277 A30 D1 D2 D3 D4 1 0.04143 0.00000 0.00935 0.01321 -0.00935 D5 D6 D7 D8 D9 1 0.00000 0.00386 -0.01321 -0.00386 0.00000 D10 D11 D12 D13 D14 1 0.05781 0.05660 -0.00225 -0.00345 0.16891 D15 D16 D17 D18 D19 1 0.16771 -0.05784 -0.05665 0.00225 0.00344 D20 D21 D22 D23 D24 1 -0.16891 -0.16772 -0.00679 0.16686 -0.00593 D25 D26 D27 D28 D29 1 0.16772 -0.16687 0.00679 -0.16771 0.00595 D30 D31 D32 D33 D34 1 0.05140 0.05226 -0.05137 -0.05221 0.00000 D35 D36 D37 D38 D39 1 0.01420 0.00549 -0.00549 0.00871 -0.00001 D40 D41 D42 1 -0.01420 0.00000 -0.00871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58418 0.58418 -0.01808 -0.13267 2 R2 -0.00324 -0.00324 0.00000 0.00689 3 R3 -0.00434 -0.00434 0.00000 0.01802 4 R4 -0.05536 -0.05536 0.00000 0.01843 5 R5 -0.00324 -0.00324 -0.00268 0.02022 6 R6 -0.00434 -0.00434 -0.01686 0.03135 7 R7 -0.05536 -0.05536 0.00000 0.03187 8 R8 0.05334 0.05334 0.00000 0.04000 9 R9 -0.00075 -0.00075 -0.01286 0.04984 10 R10 0.05334 0.05334 0.00002 0.05113 11 R11 -0.00075 -0.00075 -0.00006 0.05375 12 R12 0.00384 0.00384 0.00500 0.05385 13 R13 0.00277 0.00277 -0.00143 0.05891 14 R14 0.00277 0.00277 0.00419 0.06799 15 R15 0.00383 0.00383 0.00000 0.07320 16 R16 -0.57429 -0.57429 0.00027 0.07712 17 A1 -0.00170 -0.00170 0.00452 0.07779 18 A2 -0.04191 -0.04191 0.00000 0.08017 19 A3 -0.11062 -0.11062 0.00950 0.08316 20 A4 0.02927 0.02927 -0.00001 0.08503 21 A5 0.02433 0.02433 0.00556 0.08536 22 A6 0.03133 0.03133 0.00000 0.10184 23 A7 -0.00172 -0.00172 0.00000 0.12284 24 A8 -0.04189 -0.04189 0.01011 0.15874 25 A9 -0.11061 -0.11061 -0.00002 0.15990 26 A10 0.02927 0.02927 0.02109 0.16217 27 A11 0.02432 0.02432 0.00000 0.17640 28 A12 0.03133 0.03133 0.00300 0.32775 29 A13 0.00142 0.00142 0.00623 0.33513 30 A14 0.00877 0.00877 -0.01603 0.34406 31 A15 -0.01021 -0.01021 -0.00030 0.34434 32 A16 0.00142 0.00142 0.00003 0.34437 33 A17 0.00877 0.00877 -0.00001 0.34437 34 A18 -0.01022 -0.01022 -0.00102 0.34440 35 A19 -0.02650 -0.02650 0.00000 0.34441 36 A20 -0.02173 -0.02173 -0.00005 0.34441 37 A21 -0.02642 -0.02642 0.00006 0.34444 38 A22 -0.02172 -0.02172 0.00000 0.34597 39 A23 -0.02651 -0.02651 0.00000 0.38410 40 A24 -0.02643 -0.02643 -0.00001 0.40711 41 A25 0.11428 0.11428 -0.02076 0.40802 42 A26 0.04145 0.04145 0.08626 0.63004 43 A27 -0.00280 -0.00280 0.000001000.00000 44 A28 0.11427 0.11427 0.000001000.00000 45 A29 -0.00277 -0.00277 0.000001000.00000 46 A30 0.04143 0.04143 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00935 0.00935 0.000001000.00000 49 D3 0.01321 0.01321 0.000001000.00000 50 D4 -0.00935 -0.00935 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00386 0.00386 0.000001000.00000 53 D7 -0.01321 -0.01321 0.000001000.00000 54 D8 -0.00386 -0.00386 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05781 0.05781 0.000001000.00000 57 D11 0.05660 0.05660 0.000001000.00000 58 D12 -0.00225 -0.00225 0.000001000.00000 59 D13 -0.00345 -0.00345 0.000001000.00000 60 D14 0.16891 0.16891 0.000001000.00000 61 D15 0.16771 0.16771 0.000001000.00000 62 D16 -0.05784 -0.05784 0.000001000.00000 63 D17 -0.05665 -0.05665 0.000001000.00000 64 D18 0.00225 0.00225 0.000001000.00000 65 D19 0.00344 0.00344 0.000001000.00000 66 D20 -0.16891 -0.16891 0.000001000.00000 67 D21 -0.16772 -0.16772 0.000001000.00000 68 D22 -0.00679 -0.00679 0.000001000.00000 69 D23 0.16686 0.16686 0.000001000.00000 70 D24 -0.00593 -0.00593 0.000001000.00000 71 D25 0.16772 0.16772 0.000001000.00000 72 D26 -0.16687 -0.16687 0.000001000.00000 73 D27 0.00679 0.00679 0.000001000.00000 74 D28 -0.16771 -0.16771 0.000001000.00000 75 D29 0.00595 0.00595 0.000001000.00000 76 D30 0.05140 0.05140 0.000001000.00000 77 D31 0.05226 0.05226 0.000001000.00000 78 D32 -0.05137 -0.05137 0.000001000.00000 79 D33 -0.05221 -0.05221 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01420 0.01420 0.000001000.00000 82 D36 0.00549 0.00549 0.000001000.00000 83 D37 -0.00549 -0.00549 0.000001000.00000 84 D38 0.00871 0.00871 0.000001000.00000 85 D39 -0.00001 -0.00001 0.000001000.00000 86 D40 -0.01420 -0.01420 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.00871 -0.00871 0.000001000.00000 RFO step: Lambda0=2.418527227D-03 Lambda=-2.53200094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.03672733 RMS(Int)= 0.00112492 Iteration 2 RMS(Cart)= 0.00118220 RMS(Int)= 0.00046056 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00046055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63248 0.03604 0.00000 0.04285 0.04264 4.67512 R2 2.06120 -0.01127 0.00000 -0.01063 -0.01063 2.05057 R3 2.06105 -0.01284 0.00000 -0.01295 -0.01295 2.04810 R4 2.67305 -0.03962 0.00000 -0.02731 -0.02730 2.64575 R5 2.06121 -0.01127 0.00000 -0.01063 -0.01063 2.05057 R6 2.06105 -0.01283 0.00000 -0.01295 -0.01295 2.04810 R7 2.67306 -0.03962 0.00000 -0.02732 -0.02730 2.64576 R8 2.64181 -0.06227 0.00000 -0.03101 -0.03103 2.61078 R9 2.04672 -0.01941 0.00000 0.00162 0.00162 2.04835 R10 2.64180 -0.06227 0.00000 -0.03101 -0.03103 2.61077 R11 2.04672 -0.01941 0.00000 0.00162 0.00162 2.04835 R12 2.05975 -0.01246 0.00000 -0.01169 -0.01169 2.04805 R13 2.06036 -0.01075 0.00000 -0.00948 -0.00948 2.05089 R14 2.06037 -0.01076 0.00000 -0.00948 -0.00948 2.05089 R15 2.05975 -0.01246 0.00000 -0.01169 -0.01169 2.04806 R16 4.86860 0.05895 0.00000 -0.05301 -0.05280 4.81580 A1 1.91520 -0.03066 0.00000 -0.03021 -0.03079 1.88441 A2 1.82872 0.00405 0.00000 -0.03850 -0.03909 1.78963 A3 1.46894 0.02580 0.00000 0.01890 0.02013 1.48907 A4 1.97486 0.00848 0.00000 0.01801 0.01700 1.99185 A5 2.07128 -0.00435 0.00000 0.00517 0.00499 2.07627 A6 2.09924 -0.00451 0.00000 0.00391 0.00378 2.10302 A7 1.91515 -0.03067 0.00000 -0.03021 -0.03079 1.88436 A8 1.82874 0.00405 0.00000 -0.03850 -0.03909 1.78966 A9 1.46898 0.02580 0.00000 0.01889 0.02013 1.48910 A10 1.97484 0.00848 0.00000 0.01802 0.01700 1.99184 A11 2.07134 -0.00435 0.00000 0.00515 0.00497 2.07631 A12 2.09920 -0.00451 0.00000 0.00392 0.00379 2.10298 A13 2.21234 0.02111 0.00000 -0.03069 -0.03155 2.18079 A14 2.03427 -0.01062 0.00000 0.01401 0.01357 2.04784 A15 2.03604 -0.01099 0.00000 0.01473 0.01424 2.05027 A16 2.21233 0.02111 0.00000 -0.03069 -0.03154 2.18079 A17 2.03430 -0.01062 0.00000 0.01400 0.01355 2.04785 A18 2.03601 -0.01099 0.00000 0.01475 0.01425 2.05026 A19 2.10991 -0.00258 0.00000 -0.00057 -0.00053 2.10938 A20 2.08227 -0.00304 0.00000 0.00172 0.00191 2.08418 A21 1.98453 0.00765 0.00000 0.00741 0.00689 1.99143 A22 2.08232 -0.00305 0.00000 0.00171 0.00190 2.08422 A23 2.10987 -0.00257 0.00000 -0.00057 -0.00052 2.10935 A24 1.98451 0.00765 0.00000 0.00741 0.00690 1.99141 A25 1.42268 0.01990 0.00000 0.03689 0.03822 1.46090 A26 1.81494 0.00535 0.00000 -0.02124 -0.02222 1.79272 A27 1.91507 -0.03073 0.00000 -0.03298 -0.03331 1.88176 A28 1.42272 0.01990 0.00000 0.03688 0.03822 1.46094 A29 1.91501 -0.03073 0.00000 -0.03297 -0.03330 1.88171 A30 1.81497 0.00535 0.00000 -0.02124 -0.02222 1.79275 D1 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00006 D2 2.12543 -0.00388 0.00000 -0.01722 -0.01672 2.10870 D3 -2.06664 -0.00207 0.00000 -0.00981 -0.00958 -2.07622 D4 -2.12531 0.00387 0.00000 0.01720 0.01671 -2.10860 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 2.09116 0.00180 0.00000 0.00741 0.00714 2.09830 D7 2.06672 0.00207 0.00000 0.00980 0.00957 2.07630 D8 -2.09111 -0.00180 0.00000 -0.00740 -0.00714 -2.09825 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D10 -1.83533 0.03976 0.00000 0.07202 0.07188 -1.76345 D11 1.26965 0.02250 0.00000 0.00620 0.00635 1.27600 D12 0.07276 0.01838 0.00000 0.04820 0.04813 0.12089 D13 -3.10544 0.00112 0.00000 -0.01762 -0.01740 -3.12284 D14 2.63755 0.02037 0.00000 0.10559 0.10539 2.74294 D15 -0.54065 0.00310 0.00000 0.03977 0.03986 -0.50079 D16 1.83534 -0.03976 0.00000 -0.07204 -0.07189 1.76345 D17 -1.26963 -0.02250 0.00000 -0.00622 -0.00637 -1.27600 D18 -0.07272 -0.01838 0.00000 -0.04822 -0.04814 -0.12086 D19 3.10549 -0.00112 0.00000 0.01760 0.01738 3.12287 D20 -2.63748 -0.02037 0.00000 -0.10561 -0.10540 -2.74289 D21 0.54072 -0.00311 0.00000 -0.03979 -0.03988 0.50084 D22 -0.07051 -0.01773 0.00000 -0.04676 -0.04668 -0.11720 D23 -2.70263 -0.02441 0.00000 -0.06790 -0.06744 -2.77007 D24 3.10773 -0.00046 0.00000 0.01913 0.01894 3.12667 D25 0.47560 -0.00713 0.00000 -0.00200 -0.00182 0.47379 D26 2.70271 0.02440 0.00000 0.06788 0.06742 2.77013 D27 0.07056 0.01773 0.00000 0.04675 0.04667 0.11723 D28 -0.47553 0.00713 0.00000 0.00199 0.00180 -0.47373 D29 -3.10768 0.00045 0.00000 -0.01914 -0.01895 -3.12663 D30 1.81289 -0.04227 0.00000 -0.06456 -0.06387 1.74902 D31 -1.29206 -0.02500 0.00000 0.00134 0.00176 -1.29030 D32 -1.81288 0.04227 0.00000 0.06455 0.06386 -1.74903 D33 1.29206 0.02500 0.00000 -0.00134 -0.00176 1.29030 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D35 2.06270 0.00257 0.00000 0.01312 0.01286 2.07555 D36 -2.09175 -0.00120 0.00000 -0.00747 -0.00735 -2.09910 D37 2.09181 0.00120 0.00000 0.00747 0.00735 2.09916 D38 -2.12869 0.00377 0.00000 0.02058 0.02020 -2.10849 D39 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D40 -2.06261 -0.00257 0.00000 -0.01312 -0.01287 -2.07547 D41 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D42 2.12881 -0.00377 0.00000 -0.02059 -0.02022 2.10859 Item Value Threshold Converged? Maximum Force 0.062274 0.000450 NO RMS Force 0.020725 0.000300 NO Maximum Displacement 0.106708 0.001800 NO RMS Displacement 0.037281 0.001200 NO Predicted change in Energy=-2.820820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052667 0.020348 -0.462947 2 6 0 -0.052729 0.020375 2.011019 3 1 0 0.979216 -0.002555 2.345748 4 1 0 0.979278 -0.002651 -0.797674 5 1 0 -0.574282 0.940778 -0.698253 6 1 0 -0.574390 0.940782 2.246310 7 6 0 -0.755340 -1.185215 -0.348656 8 6 0 -0.755382 -1.185209 1.896765 9 6 0 -0.201243 -2.441663 2.048303 10 6 0 -0.201218 -2.441689 -0.500109 11 1 0 0.827910 -2.533925 -0.832116 12 1 0 -0.821591 -3.297729 -0.738689 13 1 0 -1.789670 -1.130055 -0.029217 14 1 0 -1.789703 -1.130097 1.577289 15 1 0 -0.821590 -3.297729 2.286858 16 1 0 0.827867 -2.533825 2.380386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473966 0.000000 3 H 2.992336 1.085117 0.000000 4 H 1.085117 2.992377 3.143422 0.000000 5 H 1.083809 2.908490 3.545303 1.820300 0.000000 6 H 2.908516 1.083809 1.820292 3.545389 2.944563 7 C 1.400070 2.741382 3.415726 2.146852 2.162139 8 C 2.741427 1.400074 2.146879 3.415770 3.359574 9 C 3.519937 2.466794 2.726023 3.929630 4.373058 10 C 2.466795 3.519882 3.929593 2.725989 3.408741 11 H 2.726906 3.922166 4.065655 2.536030 3.749350 12 H 3.417150 4.377425 4.859509 3.755548 4.245908 13 H 2.128082 2.915993 3.818173 3.086849 2.492614 14 H 2.916056 2.128095 3.086874 3.818224 3.308151 15 H 4.377477 3.417169 3.755601 4.859526 5.190085 16 H 3.922205 2.726870 2.536028 4.065690 4.849424 6 7 8 9 10 6 H 0.000000 7 C 3.359532 0.000000 8 C 2.162123 2.245421 0.000000 9 C 3.408721 2.762445 1.381561 0.000000 10 C 4.373006 1.381563 2.762398 2.548412 0.000000 11 H 4.849406 2.135284 3.431128 3.060144 1.085284 12 H 5.190019 2.149240 3.378275 2.980773 1.083784 13 H 3.308065 1.083938 2.186824 2.925664 2.113127 14 H 2.492612 2.186826 1.083938 2.113117 2.925600 15 H 4.245907 3.378319 2.149255 1.083784 2.980747 16 H 3.749293 3.431176 2.135260 1.085284 3.060189 11 12 13 14 15 11 H 0.000000 12 H 1.820159 0.000000 13 H 3.076886 2.477769 0.000000 14 H 3.824639 3.316568 1.606506 0.000000 15 H 3.610020 3.025547 3.316654 2.477773 0.000000 16 H 3.212502 3.610110 3.824692 3.076864 1.820166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237090 1.237523 0.193515 2 6 0 -1.236876 1.237698 0.193496 3 1 0 -1.571584 1.279374 1.224860 4 1 0 1.571837 1.279087 1.224872 5 1 0 1.472441 2.123513 -0.384648 6 1 0 -1.472122 2.123693 -0.384704 7 6 0 1.122711 -0.009619 -0.432383 8 6 0 -1.122710 -0.009477 -0.432385 9 6 0 -1.274313 -1.228805 0.199253 10 6 0 1.274099 -1.228987 0.199234 11 1 0 1.606123 -1.256701 1.232110 12 1 0 1.512614 -2.122166 -0.366391 13 1 0 0.803253 -0.019236 -1.468132 14 1 0 -0.803253 -0.019181 -1.468133 15 1 0 -1.512933 -2.121978 -0.366336 16 1 0 -1.606380 -1.256405 1.232118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950351 3.5160182 2.2555655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8978491061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.515696526 A.U. after 12 cycles Convg = 0.9516D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005124754 -0.015673177 0.009358866 2 6 -0.005127497 -0.015670605 -0.009355734 3 1 -0.005856121 -0.001130049 -0.006923046 4 1 -0.005854834 -0.001125321 0.006925040 5 1 0.000992373 -0.005790830 0.012928969 6 1 0.000993666 -0.005789021 -0.012931024 7 6 0.011237215 -0.005232097 -0.077651815 8 6 0.011236149 -0.005233163 0.077652615 9 6 -0.005845096 0.021831777 0.011006972 10 6 -0.005846659 0.021828299 -0.011010631 11 1 -0.005344715 0.001490367 0.007545881 12 1 0.001890166 0.004370472 0.015999754 13 1 0.008051891 0.000131185 -0.028915697 14 1 0.008051096 0.000134355 0.028915505 15 1 0.001890566 0.004372129 -0.015997569 16 1 -0.005343447 0.001485678 -0.007548088 ------------------------------------------------------------------- Cartesian Forces: Max 0.077652615 RMS 0.019069383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039616601 RMS 0.015195224 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 1 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.12528 0.00617 0.00662 0.01814 0.01878 Eigenvalues --- 0.02262 0.03265 0.04091 0.05044 0.05348 Eigenvalues --- 0.05503 0.05577 0.05902 0.07353 0.07381 Eigenvalues --- 0.07718 0.07806 0.07928 0.08125 0.08356 Eigenvalues --- 0.08362 0.10214 0.12224 0.15272 0.15875 Eigenvalues --- 0.15912 0.17473 0.32815 0.33438 0.34433 Eigenvalues --- 0.34436 0.34437 0.34437 0.34441 0.34441 Eigenvalues --- 0.34445 0.34477 0.34597 0.38495 0.40615 Eigenvalues --- 0.40660 0.607971000.000001000.000001000.00000 Eigenvalues --- 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 0.58021 -0.00339 -0.00454 -0.05534 -0.00339 R6 R7 R8 R9 R10 1 -0.00453 -0.05534 0.05275 -0.00037 0.05275 R11 R12 R13 R14 R15 1 -0.00037 0.00365 0.00263 0.00263 0.00365 R16 A1 A2 A3 A4 1 -0.57503 -0.00286 -0.04088 -0.11064 0.02695 A5 A6 A7 A8 A9 1 0.02191 0.02834 -0.00288 -0.04085 -0.11063 A10 A11 A12 A13 A14 1 0.02696 0.02190 0.02834 -0.00013 0.00937 A15 A16 A17 A18 A19 1 -0.00943 -0.00012 0.00937 -0.00943 -0.02637 A20 A21 A22 A23 A24 1 -0.02009 -0.02498 -0.02008 -0.02637 -0.02498 A25 A26 A27 A28 A29 1 0.11414 0.03903 -0.00137 0.11413 -0.00135 A30 D1 D2 D3 D4 1 0.03901 0.00000 0.00870 0.01313 -0.00870 D5 D6 D7 D8 D9 1 0.00000 0.00443 -0.01313 -0.00443 0.00000 D10 D11 D12 D13 D14 1 0.06095 0.05827 -0.00172 -0.00440 0.17197 D15 D16 D17 D18 D19 1 0.16929 -0.06098 -0.05831 0.00172 0.00438 D20 D21 D22 D23 D24 1 -0.17196 -0.16930 -0.00657 0.16653 -0.00488 D25 D26 D27 D28 D29 1 0.16821 -0.16653 0.00657 -0.16820 0.00490 D30 D31 D32 D33 D34 1 0.05419 0.05587 -0.05416 -0.05583 0.00000 D35 D36 D37 D38 D39 1 0.01376 0.00440 -0.00441 0.00935 0.00000 D40 D41 D42 1 -0.01376 0.00000 -0.00936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58021 0.58021 -0.01027 -0.12528 2 R2 -0.00339 -0.00339 -0.02240 0.00617 3 R3 -0.00454 -0.00454 0.00003 0.00662 4 R4 -0.05534 -0.05534 0.00000 0.01814 5 R5 -0.00339 -0.00339 0.00000 0.01878 6 R6 -0.00453 -0.00453 0.00691 0.02262 7 R7 -0.05534 -0.05534 0.00000 0.03265 8 R8 0.05275 0.05275 0.00000 0.04091 9 R9 -0.00037 -0.00037 -0.00980 0.05044 10 R10 0.05275 0.05275 0.00000 0.05348 11 R11 -0.00037 -0.00037 0.00000 0.05503 12 R12 0.00365 0.00365 0.00184 0.05577 13 R13 0.00263 0.00263 -0.00075 0.05902 14 R14 0.00263 0.00263 0.00000 0.07353 15 R15 0.00365 0.00365 0.00369 0.07381 16 R16 -0.57503 -0.57503 0.00560 0.07718 17 A1 -0.00286 -0.00286 -0.00122 0.07806 18 A2 -0.04088 -0.04088 0.00000 0.07928 19 A3 -0.11064 -0.11064 -0.00496 0.08125 20 A4 0.02695 0.02695 0.00313 0.08356 21 A5 0.02191 0.02191 0.00002 0.08362 22 A6 0.02834 0.02834 0.00000 0.10214 23 A7 -0.00288 -0.00288 0.00000 0.12224 24 A8 -0.04085 -0.04085 -0.01762 0.15272 25 A9 -0.11063 -0.11063 0.00095 0.15875 26 A10 0.02696 0.02696 -0.00001 0.15912 27 A11 0.02190 0.02190 0.00000 0.17473 28 A12 0.02834 0.02834 0.00398 0.32815 29 A13 -0.00013 -0.00013 0.00025 0.33438 30 A14 0.00937 0.00937 0.00322 0.34433 31 A15 -0.00943 -0.00943 0.00200 0.34436 32 A16 -0.00012 -0.00012 0.00003 0.34437 33 A17 0.00937 0.00937 0.00003 0.34437 34 A18 -0.00943 -0.00943 -0.00001 0.34441 35 A19 -0.02637 -0.02637 -0.00002 0.34441 36 A20 -0.02009 -0.02009 -0.00012 0.34445 37 A21 -0.02498 -0.02498 -0.00963 0.34477 38 A22 -0.02008 -0.02008 0.00000 0.34597 39 A23 -0.02637 -0.02637 0.00000 0.38495 40 A24 -0.02498 -0.02498 -0.00001 0.40615 41 A25 0.11414 0.11414 -0.00651 0.40660 42 A26 0.03903 0.03903 0.06202 0.60797 43 A27 -0.00137 -0.00137 0.000001000.00000 44 A28 0.11413 0.11413 0.000001000.00000 45 A29 -0.00135 -0.00135 0.000001000.00000 46 A30 0.03901 0.03901 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00870 0.00870 0.000001000.00000 49 D3 0.01313 0.01313 0.000001000.00000 50 D4 -0.00870 -0.00870 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00443 0.00443 0.000001000.00000 53 D7 -0.01313 -0.01313 0.000001000.00000 54 D8 -0.00443 -0.00443 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.06095 0.06095 0.000001000.00000 57 D11 0.05827 0.05827 0.000001000.00000 58 D12 -0.00172 -0.00172 0.000001000.00000 59 D13 -0.00440 -0.00440 0.000001000.00000 60 D14 0.17197 0.17197 0.000001000.00000 61 D15 0.16929 0.16929 0.000001000.00000 62 D16 -0.06098 -0.06098 0.000001000.00000 63 D17 -0.05831 -0.05831 0.000001000.00000 64 D18 0.00172 0.00172 0.000001000.00000 65 D19 0.00438 0.00438 0.000001000.00000 66 D20 -0.17196 -0.17196 0.000001000.00000 67 D21 -0.16930 -0.16930 0.000001000.00000 68 D22 -0.00657 -0.00657 0.000001000.00000 69 D23 0.16653 0.16653 0.000001000.00000 70 D24 -0.00488 -0.00488 0.000001000.00000 71 D25 0.16821 0.16821 0.000001000.00000 72 D26 -0.16653 -0.16653 0.000001000.00000 73 D27 0.00657 0.00657 0.000001000.00000 74 D28 -0.16820 -0.16820 0.000001000.00000 75 D29 0.00490 0.00490 0.000001000.00000 76 D30 0.05419 0.05419 0.000001000.00000 77 D31 0.05587 0.05587 0.000001000.00000 78 D32 -0.05416 -0.05416 0.000001000.00000 79 D33 -0.05583 -0.05583 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01376 0.01376 0.000001000.00000 82 D36 0.00440 0.00440 0.000001000.00000 83 D37 -0.00441 -0.00441 0.000001000.00000 84 D38 0.00935 0.00935 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01376 -0.01376 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.00936 -0.00936 0.000001000.00000 RFO step: Lambda0=8.370638179D-04 Lambda=-2.65804237D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.04140095 RMS(Int)= 0.00132563 Iteration 2 RMS(Cart)= 0.00144788 RMS(Int)= 0.00045528 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00045527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67512 0.02520 0.00000 -0.05534 -0.05543 4.61969 R2 2.05057 -0.00768 0.00000 -0.00528 -0.00528 2.04529 R3 2.04810 -0.00820 0.00000 -0.00466 -0.00466 2.04344 R4 2.64575 -0.02891 0.00000 0.00294 0.00295 2.64869 R5 2.05057 -0.00768 0.00000 -0.00528 -0.00528 2.04529 R6 2.04810 -0.00820 0.00000 -0.00466 -0.00466 2.04344 R7 2.64576 -0.02891 0.00000 0.00294 0.00294 2.64870 R8 2.61078 -0.03463 0.00000 -0.00594 -0.00595 2.60483 R9 2.04835 -0.01620 0.00000 -0.00334 -0.00334 2.04501 R10 2.61077 -0.03463 0.00000 -0.00594 -0.00595 2.60482 R11 2.04835 -0.01620 0.00000 -0.00334 -0.00334 2.04501 R12 2.04805 -0.00806 0.00000 -0.00374 -0.00374 2.04432 R13 2.05089 -0.00750 0.00000 -0.00441 -0.00441 2.04648 R14 2.05089 -0.00750 0.00000 -0.00441 -0.00441 2.04648 R15 2.04806 -0.00806 0.00000 -0.00374 -0.00374 2.04432 R16 4.81580 0.03962 0.00000 -0.08039 -0.08030 4.73551 A1 1.88441 -0.02491 0.00000 -0.03365 -0.03411 1.85030 A2 1.78963 0.00294 0.00000 -0.03189 -0.03271 1.75691 A3 1.48907 0.02005 0.00000 0.03065 0.03194 1.52101 A4 1.99185 0.00598 0.00000 0.01212 0.01126 2.00311 A5 2.07627 -0.00293 0.00000 -0.00117 -0.00112 2.07515 A6 2.10302 -0.00260 0.00000 0.00631 0.00641 2.10943 A7 1.88436 -0.02491 0.00000 -0.03364 -0.03410 1.85025 A8 1.78966 0.00294 0.00000 -0.03189 -0.03271 1.75694 A9 1.48910 0.02005 0.00000 0.03064 0.03193 1.52103 A10 1.99184 0.00598 0.00000 0.01212 0.01126 2.00310 A11 2.07631 -0.00294 0.00000 -0.00118 -0.00113 2.07518 A12 2.10298 -0.00260 0.00000 0.00631 0.00642 2.10940 A13 2.18079 0.01497 0.00000 -0.02909 -0.02966 2.15113 A14 2.04784 -0.00831 0.00000 0.01282 0.01250 2.06034 A15 2.05027 -0.00781 0.00000 0.01176 0.01143 2.06170 A16 2.18079 0.01497 0.00000 -0.02908 -0.02966 2.15113 A17 2.04785 -0.00832 0.00000 0.01281 0.01250 2.06035 A18 2.05026 -0.00781 0.00000 0.01177 0.01144 2.06170 A19 2.10938 -0.00166 0.00000 0.00494 0.00493 2.11430 A20 2.08418 -0.00232 0.00000 0.00151 0.00173 2.08591 A21 1.99143 0.00588 0.00000 0.00387 0.00325 1.99468 A22 2.08422 -0.00232 0.00000 0.00151 0.00173 2.08595 A23 2.10935 -0.00166 0.00000 0.00495 0.00493 2.11428 A24 1.99141 0.00588 0.00000 0.00387 0.00326 1.99467 A25 1.46090 0.01704 0.00000 0.03562 0.03699 1.49789 A26 1.79272 0.00308 0.00000 -0.01832 -0.01931 1.77341 A27 1.88176 -0.02518 0.00000 -0.03876 -0.03920 1.84256 A28 1.46094 0.01704 0.00000 0.03561 0.03698 1.49792 A29 1.88171 -0.02518 0.00000 -0.03876 -0.03919 1.84252 A30 1.79275 0.00308 0.00000 -0.01832 -0.01932 1.77344 D1 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D2 2.10870 -0.00293 0.00000 -0.01763 -0.01705 2.09165 D3 -2.07622 -0.00129 0.00000 -0.00585 -0.00559 -2.08181 D4 -2.10860 0.00293 0.00000 0.01762 0.01704 -2.09156 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D6 2.09830 0.00164 0.00000 0.01178 0.01146 2.10977 D7 2.07630 0.00129 0.00000 0.00584 0.00558 2.08187 D8 -2.09825 -0.00164 0.00000 -0.01179 -0.01146 -2.10971 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -1.76345 0.03243 0.00000 0.07285 0.07251 -1.69094 D11 1.27600 0.01810 0.00000 0.02012 0.02007 1.29608 D12 0.12089 0.01472 0.00000 0.05117 0.05109 0.17199 D13 -3.12284 0.00039 0.00000 -0.00157 -0.00134 -3.12418 D14 2.74294 0.01740 0.00000 0.09172 0.09136 2.83430 D15 -0.50079 0.00308 0.00000 0.03898 0.03892 -0.46187 D16 1.76345 -0.03243 0.00000 -0.07286 -0.07251 1.69094 D17 -1.27600 -0.01810 0.00000 -0.02013 -0.02008 -1.29608 D18 -0.12086 -0.01472 0.00000 -0.05118 -0.05110 -0.17196 D19 3.12287 -0.00040 0.00000 0.00156 0.00133 3.12420 D20 -2.74289 -0.01740 0.00000 -0.09173 -0.09137 -2.83426 D21 0.50084 -0.00308 0.00000 -0.03900 -0.03894 0.46190 D22 -0.11720 -0.01420 0.00000 -0.04635 -0.04628 -0.16348 D23 -2.77007 -0.02021 0.00000 -0.07142 -0.07094 -2.84101 D24 3.12667 0.00017 0.00000 0.00640 0.00614 3.13280 D25 0.47379 -0.00584 0.00000 -0.01867 -0.01852 0.45527 D26 2.77013 0.02020 0.00000 0.07141 0.07092 2.84105 D27 0.11723 0.01420 0.00000 0.04634 0.04628 0.16351 D28 -0.47373 0.00584 0.00000 0.01866 0.01851 -0.45522 D29 -3.12663 -0.00017 0.00000 -0.00641 -0.00614 -3.13277 D30 1.74902 -0.03380 0.00000 -0.07101 -0.07049 1.67853 D31 -1.29030 -0.01943 0.00000 -0.01826 -0.01807 -1.30837 D32 -1.74903 0.03379 0.00000 0.07101 0.07049 -1.67854 D33 1.29030 0.01943 0.00000 0.01826 0.01807 1.30837 D34 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D35 2.07555 0.00148 0.00000 0.01049 0.01016 2.08571 D36 -2.09910 -0.00166 0.00000 -0.01201 -0.01190 -2.11100 D37 2.09916 0.00166 0.00000 0.01201 0.01189 2.11105 D38 -2.10849 0.00314 0.00000 0.02250 0.02205 -2.08643 D39 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D40 -2.07547 -0.00148 0.00000 -0.01050 -0.01017 -2.08564 D41 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D42 2.10859 -0.00315 0.00000 -0.02252 -0.02207 2.08652 Item Value Threshold Converged? Maximum Force 0.039617 0.000450 NO RMS Force 0.015195 0.000300 NO Maximum Displacement 0.123291 0.001800 NO RMS Displacement 0.041830 0.001200 NO Predicted change in Energy=-2.023051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054248 0.010803 -0.448278 2 6 0 -0.054309 0.010834 1.996357 3 1 0 0.985325 -0.027087 2.294924 4 1 0 0.985386 -0.027180 -0.746836 5 1 0 -0.549012 0.951263 -0.648399 6 1 0 -0.549115 0.951276 2.196459 7 6 0 -0.783017 -1.184434 -0.378523 8 6 0 -0.783058 -1.184420 1.926630 9 6 0 -0.202467 -2.430555 2.027054 10 6 0 -0.202442 -2.430585 -0.478868 11 1 0 0.837534 -2.512823 -0.769507 12 1 0 -0.796027 -3.308401 -0.696583 13 1 0 -1.825757 -1.128803 -0.094459 14 1 0 -1.825791 -1.128827 1.642532 15 1 0 -0.796029 -3.308392 2.244751 16 1 0 0.837494 -2.512728 2.317763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.444634 0.000000 3 H 2.933821 1.082322 0.000000 4 H 1.082321 2.933857 3.041761 0.000000 5 H 1.081344 2.850240 3.460421 1.822476 0.000000 6 H 2.850266 1.081344 1.822470 3.460500 2.844858 7 C 1.401629 2.756762 3.407904 2.145260 2.165362 8 C 2.756793 1.401631 2.145283 3.407935 3.353609 9 C 3.479865 2.446074 2.694302 3.857677 4.326064 10 C 2.446073 3.479828 3.857657 2.694271 3.403784 11 H 2.695766 3.848926 3.948603 2.490139 3.733238 12 H 3.410133 4.338133 4.784282 3.733948 4.267092 13 H 2.135915 2.967880 3.850340 3.088964 2.502719 14 H 2.967929 2.135923 3.088983 3.850379 3.347432 15 H 4.338167 3.410148 3.733992 4.784285 5.155191 16 H 3.848947 2.695734 2.490138 3.948618 4.766524 6 7 8 9 10 6 H 0.000000 7 C 3.353581 0.000000 8 C 2.165349 2.305153 0.000000 9 C 3.403769 2.770678 1.378414 0.000000 10 C 4.326030 1.378415 2.770643 2.505921 0.000000 11 H 4.766522 2.131589 3.414693 2.984815 1.082951 12 H 5.155144 2.147689 3.375309 2.922520 1.081806 13 H 3.347365 1.082171 2.274888 2.971606 2.116024 14 H 2.502711 2.274891 1.082170 2.116018 2.971560 15 H 4.267091 3.375342 2.147702 1.081806 2.922497 16 H 3.733192 3.414730 2.131567 1.082951 2.984855 11 12 13 14 15 11 H 0.000000 12 H 1.818456 0.000000 13 H 3.076413 2.484662 0.000000 14 H 3.850542 3.358931 1.736991 0.000000 15 H 3.519546 2.941334 3.358995 2.484669 0.000000 16 H 3.087270 3.519626 3.850580 3.076395 1.818463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222391 1.227894 -0.198801 2 6 0 1.222244 1.228015 -0.198782 3 1 0 1.520792 1.255519 -1.238750 4 1 0 -1.520969 1.255314 -1.238762 5 1 0 -1.422536 2.135391 0.354095 6 1 0 1.422322 2.135507 0.354148 7 6 0 -1.152577 -0.010781 0.453406 8 6 0 1.152576 -0.010681 0.453407 9 6 0 1.253034 -1.217859 -0.204357 10 6 0 -1.252887 -1.217982 -0.204339 11 1 0 -1.543545 -1.234708 -1.247422 12 1 0 -1.470558 -2.131378 0.332906 13 1 0 -0.868494 -0.020784 1.497576 14 1 0 0.868497 -0.020743 1.497577 15 1 0 1.470776 -2.131256 0.332856 16 1 0 1.543725 -1.234498 -1.247432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139535 3.5354168 2.2843998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3090504988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.535571367 A.U. after 14 cycles Convg = 0.2432D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009990346 -0.015309914 0.012688885 2 6 -0.009991648 -0.015308126 -0.012686555 3 1 -0.004770819 -0.000697556 -0.005364867 4 1 -0.004769637 -0.000693718 0.005366622 5 1 0.000486908 -0.005294161 0.009705465 6 1 0.000488093 -0.005292595 -0.009707373 7 6 0.018592795 -0.000063741 -0.064278781 8 6 0.018591263 -0.000064718 0.064280184 9 6 -0.007583613 0.015373625 0.008149451 10 6 -0.007585048 0.015370093 -0.008152381 11 1 -0.004462557 0.001479010 0.006305800 12 1 0.000970745 0.004159923 0.013510364 13 1 0.006757531 0.000351599 -0.021599222 14 1 0.006756801 0.000354057 0.021598757 15 1 0.000970968 0.004161384 -0.013508533 16 1 -0.004461435 0.001474837 -0.006307818 ------------------------------------------------------------------- Cartesian Forces: Max 0.064280184 RMS 0.016179160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029786912 RMS 0.012522763 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 --- -0.17653 0.00650 0.01233 0.01808 0.01913 Eigenvalues --- 0.02219 0.03372 0.04187 0.05463 0.05541 Eigenvalues --- 0.05671 0.05776 0.06125 0.07392 0.07612 Eigenvalues --- 0.07829 0.07860 0.08027 0.08189 0.08211 Eigenvalues --- 0.08388 0.10124 0.12355 0.15411 0.15786 Eigenvalues --- 0.15867 0.17421 0.32859 0.34432 0.34435 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34469 0.34597 0.37802 0.38496 0.40510 Eigenvalues --- 0.40704 0.607651000.000001000.000001000.00000 Eigenvalues --- 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 0.59553 0.00203 0.00015 -0.20339 0.00203 R6 R7 R8 R9 R10 1 0.00015 -0.20339 0.17760 -0.00240 0.17760 R11 R12 R13 R14 R15 1 -0.00239 0.00171 0.00008 0.00008 0.00171 R16 A1 A2 A3 A4 1 -0.52996 -0.00836 -0.00219 -0.11179 0.00468 A5 A6 A7 A8 A9 1 0.02960 0.02341 -0.00839 -0.00218 -0.11177 A10 A11 A12 A13 A14 1 0.00469 0.02961 0.02341 0.01145 -0.01918 A15 A16 A17 A18 A19 1 0.00729 0.01145 -0.01918 0.00729 -0.01839 A20 A21 A22 A23 A24 1 -0.03165 -0.00352 -0.03165 -0.01839 -0.00352 A25 A26 A27 A28 A29 1 0.11167 0.00071 0.00491 0.11165 0.00494 A30 D1 D2 D3 D4 1 0.00069 0.00000 0.00104 0.00357 -0.00103 D5 D6 D7 D8 D9 1 0.00000 0.00254 -0.00358 -0.00254 -0.00001 D10 D11 D12 D13 D14 1 0.05831 0.05543 -0.01068 -0.01355 0.12634 D15 D16 D17 D18 D19 1 0.12346 -0.05834 -0.05546 0.01067 0.01355 D20 D21 D22 D23 D24 1 -0.12634 -0.12346 -0.00466 0.12894 0.00042 D25 D26 D27 D28 D29 1 0.13402 -0.12893 0.00467 -0.13401 -0.00041 D30 D31 D32 D33 D34 1 0.06179 0.06687 -0.06175 -0.06684 0.00000 D35 D36 D37 D38 D39 1 -0.00144 -0.00310 0.00310 0.00166 0.00000 D40 D41 D42 1 0.00144 0.00000 -0.00166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57746 0.59553 -0.00666 -0.17653 2 R2 -0.00336 0.00203 0.00000 0.00650 3 R3 -0.00448 0.00015 -0.03872 0.01233 4 R4 -0.05488 -0.20339 0.00000 0.01808 5 R5 -0.00336 0.00203 0.00000 0.01913 6 R6 -0.00448 0.00015 -0.00112 0.02219 7 R7 -0.05488 -0.20339 0.00000 0.03372 8 R8 0.05298 0.17760 0.00000 0.04187 9 R9 -0.00032 -0.00240 -0.01779 0.05463 10 R10 0.05298 0.17760 0.00001 0.05541 11 R11 -0.00032 -0.00239 0.00000 0.05671 12 R12 0.00371 0.00171 0.00903 0.05776 13 R13 0.00266 0.00008 -0.00100 0.06125 14 R14 0.00266 0.00008 0.00000 0.07392 15 R15 0.00370 0.00171 -0.00366 0.07612 16 R16 -0.57617 -0.52996 0.00000 0.07829 17 A1 -0.00443 -0.00836 0.01521 0.07860 18 A2 -0.03987 -0.00219 0.00120 0.08027 19 A3 -0.10943 -0.11179 0.00000 0.08189 20 A4 0.02499 0.00468 0.00251 0.08211 21 A5 0.01964 0.02960 0.00166 0.08388 22 A6 0.02679 0.02341 0.00000 0.10124 23 A7 -0.00446 -0.00839 0.00000 0.12355 24 A8 -0.03985 -0.00218 -0.02983 0.15411 25 A9 -0.10942 -0.11177 0.00002 0.15786 26 A10 0.02500 0.00469 0.00405 0.15867 27 A11 0.01963 0.02961 0.00000 0.17421 28 A12 0.02679 0.02341 0.00669 0.32859 29 A13 -0.00071 0.01145 -0.00610 0.34432 30 A14 0.00973 -0.01918 0.00293 0.34435 31 A15 -0.00934 0.00729 0.00005 0.34437 32 A16 -0.00071 0.01145 0.00004 0.34437 33 A17 0.00973 -0.01918 0.00002 0.34441 34 A18 -0.00934 0.00729 -0.00004 0.34441 35 A19 -0.02617 -0.01839 0.00014 0.34441 36 A20 -0.01789 -0.03165 -0.01506 0.34469 37 A21 -0.02346 -0.00352 0.00000 0.34597 38 A22 -0.01788 -0.03165 -0.00926 0.37802 39 A23 -0.02617 -0.01839 0.00000 0.38496 40 A24 -0.02347 -0.00352 0.00000 0.40510 41 A25 0.11315 0.11167 -0.01292 0.40704 42 A26 0.03751 0.00071 0.10062 0.60765 43 A27 -0.00021 0.00491 0.000001000.00000 44 A28 0.11314 0.11165 0.000001000.00000 45 A29 -0.00019 0.00494 0.000001000.00000 46 A30 0.03749 0.00069 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00851 0.00104 0.000001000.00000 49 D3 0.01288 0.00357 0.000001000.00000 50 D4 -0.00851 -0.00103 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00437 0.00254 0.000001000.00000 53 D7 -0.01288 -0.00358 0.000001000.00000 54 D8 -0.00437 -0.00254 0.000001000.00000 55 D9 0.00000 -0.00001 0.000001000.00000 56 D10 0.06323 0.05831 0.000001000.00000 57 D11 0.06000 0.05543 0.000001000.00000 58 D12 -0.00105 -0.01068 0.000001000.00000 59 D13 -0.00428 -0.01355 0.000001000.00000 60 D14 0.17360 0.12634 0.000001000.00000 61 D15 0.17037 0.12346 0.000001000.00000 62 D16 -0.06326 -0.05834 0.000001000.00000 63 D17 -0.06005 -0.05546 0.000001000.00000 64 D18 0.00105 0.01067 0.000001000.00000 65 D19 0.00426 0.01355 0.000001000.00000 66 D20 -0.17359 -0.12634 0.000001000.00000 67 D21 -0.17038 -0.12346 0.000001000.00000 68 D22 -0.00630 -0.00466 0.000001000.00000 69 D23 0.16692 0.12894 0.000001000.00000 70 D24 -0.00466 0.00042 0.000001000.00000 71 D25 0.16857 0.13402 0.000001000.00000 72 D26 -0.16693 -0.12893 0.000001000.00000 73 D27 0.00630 0.00467 0.000001000.00000 74 D28 -0.16856 -0.13401 0.000001000.00000 75 D29 0.00468 -0.00041 0.000001000.00000 76 D30 0.05620 0.06179 0.000001000.00000 77 D31 0.05785 0.06687 0.000001000.00000 78 D32 -0.05618 -0.06175 0.000001000.00000 79 D33 -0.05780 -0.06684 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01292 -0.00144 0.000001000.00000 82 D36 0.00316 -0.00310 0.000001000.00000 83 D37 -0.00316 0.00310 0.000001000.00000 84 D38 0.00976 0.00166 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01292 0.00144 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.00976 -0.00166 0.000001000.00000 RFO step: Lambda0=2.510618014D-04 Lambda=-5.07138157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.04402131 RMS(Int)= 0.00138369 Iteration 2 RMS(Cart)= 0.00160512 RMS(Int)= 0.00047042 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00047041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61969 0.01667 0.00000 -0.05200 -0.05201 4.56768 R2 2.04529 -0.00604 0.00000 -0.00705 -0.00705 2.03825 R3 2.04344 -0.00662 0.00000 -0.00738 -0.00738 2.03607 R4 2.64869 -0.02779 0.00000 -0.01962 -0.01962 2.62907 R5 2.04529 -0.00604 0.00000 -0.00705 -0.00705 2.03825 R6 2.04344 -0.00662 0.00000 -0.00738 -0.00738 2.03607 R7 2.64870 -0.02779 0.00000 -0.01963 -0.01963 2.62907 R8 2.60483 -0.02668 0.00000 -0.00922 -0.00922 2.59561 R9 2.04501 -0.01216 0.00000 -0.00287 -0.00287 2.04214 R10 2.60482 -0.02668 0.00000 -0.00922 -0.00922 2.59561 R11 2.04501 -0.01216 0.00000 -0.00287 -0.00287 2.04214 R12 2.04432 -0.00663 0.00000 -0.00687 -0.00687 2.03745 R13 2.04648 -0.00609 0.00000 -0.00686 -0.00686 2.03962 R14 2.04648 -0.00609 0.00000 -0.00686 -0.00686 2.03962 R15 2.04432 -0.00663 0.00000 -0.00687 -0.00687 2.03745 R16 4.73551 0.02979 0.00000 -0.07176 -0.07175 4.66376 A1 1.85030 -0.02079 0.00000 -0.04439 -0.04485 1.80545 A2 1.75691 0.00249 0.00000 -0.02077 -0.02157 1.73535 A3 1.52101 0.01694 0.00000 0.03814 0.03949 1.56049 A4 2.00311 0.00442 0.00000 0.01300 0.01227 2.01538 A5 2.07515 -0.00199 0.00000 -0.00209 -0.00179 2.07335 A6 2.10943 -0.00221 0.00000 0.00084 0.00087 2.11029 A7 1.85025 -0.02079 0.00000 -0.04439 -0.04484 1.80541 A8 1.75694 0.00249 0.00000 -0.02077 -0.02157 1.73537 A9 1.52103 0.01694 0.00000 0.03813 0.03948 1.56051 A10 2.00310 0.00442 0.00000 0.01300 0.01228 2.01537 A11 2.07518 -0.00199 0.00000 -0.00209 -0.00180 2.07338 A12 2.10940 -0.00221 0.00000 0.00085 0.00087 2.11027 A13 2.15113 0.01197 0.00000 -0.02565 -0.02631 2.12482 A14 2.06034 -0.00738 0.00000 0.00584 0.00528 2.06562 A15 2.06170 -0.00616 0.00000 0.01132 0.01070 2.07240 A16 2.15113 0.01197 0.00000 -0.02565 -0.02631 2.12482 A17 2.06035 -0.00738 0.00000 0.00583 0.00527 2.06563 A18 2.06170 -0.00616 0.00000 0.01133 0.01070 2.07240 A19 2.11430 -0.00144 0.00000 0.00199 0.00195 2.11625 A20 2.08591 -0.00170 0.00000 -0.00261 -0.00215 2.08377 A21 1.99468 0.00480 0.00000 0.01044 0.00969 2.00437 A22 2.08595 -0.00170 0.00000 -0.00261 -0.00215 2.08380 A23 2.11428 -0.00144 0.00000 0.00199 0.00195 2.11623 A24 1.99467 0.00480 0.00000 0.01044 0.00969 2.00436 A25 1.49789 0.01451 0.00000 0.04276 0.04395 1.54185 A26 1.77341 0.00201 0.00000 -0.01668 -0.01758 1.75583 A27 1.84256 -0.02122 0.00000 -0.04976 -0.05010 1.79246 A28 1.49792 0.01451 0.00000 0.04275 0.04395 1.54187 A29 1.84252 -0.02122 0.00000 -0.04975 -0.05009 1.79242 A30 1.77344 0.00201 0.00000 -0.01668 -0.01758 1.75586 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D2 2.09165 -0.00195 0.00000 -0.01166 -0.01108 2.08057 D3 -2.08181 -0.00086 0.00000 -0.00469 -0.00428 -2.08609 D4 -2.09156 0.00195 0.00000 0.01165 0.01107 -2.08049 D5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D6 2.10977 0.00109 0.00000 0.00696 0.00679 2.11656 D7 2.08187 0.00086 0.00000 0.00469 0.00428 2.08615 D8 -2.10971 -0.00109 0.00000 -0.00696 -0.00679 -2.11651 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -1.69094 0.02719 0.00000 0.08016 0.07973 -1.61121 D11 1.29608 0.01451 0.00000 0.01618 0.01619 1.31227 D12 0.17199 0.01261 0.00000 0.05037 0.05027 0.22226 D13 -3.12418 -0.00007 0.00000 -0.01360 -0.01327 -3.13745 D14 2.83430 0.01429 0.00000 0.08150 0.08104 2.91535 D15 -0.46187 0.00161 0.00000 0.01753 0.01750 -0.44436 D16 1.69094 -0.02719 0.00000 -0.08016 -0.07974 1.61120 D17 -1.29608 -0.01451 0.00000 -0.01619 -0.01620 -1.31228 D18 -0.17196 -0.01261 0.00000 -0.05038 -0.05028 -0.22224 D19 3.12420 0.00007 0.00000 0.01359 0.01326 3.13746 D20 -2.83426 -0.01429 0.00000 -0.08151 -0.08106 -2.91531 D21 0.46190 -0.00161 0.00000 -0.01754 -0.01752 0.44439 D22 -0.16348 -0.01201 0.00000 -0.04490 -0.04485 -0.20833 D23 -2.84101 -0.01735 0.00000 -0.07188 -0.07149 -2.91250 D24 3.13280 0.00078 0.00000 0.01958 0.01940 -3.13099 D25 0.45527 -0.00456 0.00000 -0.00740 -0.00724 0.44803 D26 2.84105 0.01735 0.00000 0.07187 0.07148 2.91252 D27 0.16351 0.01201 0.00000 0.04489 0.04484 0.20835 D28 -0.45522 0.00456 0.00000 0.00739 0.00723 -0.44799 D29 -3.13277 -0.00078 0.00000 -0.01959 -0.01941 3.13101 D30 1.67853 -0.02836 0.00000 -0.07817 -0.07772 1.60082 D31 -1.30837 -0.01557 0.00000 -0.01370 -0.01347 -1.32184 D32 -1.67854 0.02836 0.00000 0.07817 0.07771 -1.60083 D33 1.30837 0.01557 0.00000 0.01369 0.01347 1.32184 D34 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.08571 0.00071 0.00000 0.00553 0.00499 2.09071 D36 -2.11100 -0.00145 0.00000 -0.00977 -0.00968 -2.12068 D37 2.11105 0.00145 0.00000 0.00976 0.00968 2.12073 D38 -2.08643 0.00216 0.00000 0.01529 0.01467 -2.07176 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D40 -2.08564 -0.00071 0.00000 -0.00554 -0.00500 -2.09064 D41 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D42 2.08652 -0.00216 0.00000 -0.01530 -0.01468 2.07184 Item Value Threshold Converged? Maximum Force 0.029787 0.000450 NO RMS Force 0.012523 0.000300 NO Maximum Displacement 0.146144 0.001800 NO RMS Displacement 0.044382 0.001200 NO Predicted change in Energy=-1.942225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058937 -0.005440 -0.434512 2 6 0 -0.058997 -0.005404 1.982598 3 1 0 0.988788 -0.056610 2.233368 4 1 0 0.988850 -0.056700 -0.685265 5 1 0 -0.531621 0.946552 -0.611032 6 1 0 -0.531721 0.946572 2.159096 7 6 0 -0.802837 -1.181011 -0.420179 8 6 0 -0.802879 -1.180988 1.968285 9 6 0 -0.203275 -2.416098 2.008066 10 6 0 -0.203250 -2.416131 -0.459888 11 1 0 0.847244 -2.487632 -0.697129 12 1 0 -0.774197 -3.308946 -0.658270 13 1 0 -1.852837 -1.120872 -0.171795 14 1 0 -1.852872 -1.120878 1.719867 15 1 0 -0.774200 -3.308929 2.206436 16 1 0 0.847209 -2.487543 2.245370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.417110 0.000000 3 H 2.866693 1.078593 0.000000 4 H 1.078593 2.866724 2.918632 0.000000 5 H 1.077440 2.802946 3.377660 1.823145 0.000000 6 H 2.802972 1.077440 1.823140 3.377732 2.770127 7 C 1.391244 2.776452 3.393451 2.131781 2.153254 8 C 2.776472 1.391244 2.131799 3.393471 3.354531 9 C 3.434865 2.415141 2.653103 3.773851 4.274915 10 C 2.415140 3.434843 3.773847 2.653076 3.382057 11 H 2.655449 3.763464 3.810211 2.435082 3.701662 12 H 3.387450 4.289415 4.695463 3.699482 4.262668 13 H 2.128682 3.017207 3.871989 3.077548 2.492546 14 H 3.017243 2.128684 3.077561 3.872018 3.384237 15 H 4.289435 3.387461 3.699518 4.695453 5.109412 16 H 3.763470 2.655423 2.435082 3.810207 4.674741 6 7 8 9 10 6 H 0.000000 7 C 3.354515 0.000000 8 C 2.153241 2.388464 0.000000 9 C 3.382046 2.789497 1.373537 0.000000 10 C 4.274896 1.373537 2.789473 2.467954 0.000000 11 H 4.674753 2.122906 3.396271 2.902893 1.079321 12 H 5.109381 2.141405 3.380506 2.869229 1.078172 13 H 3.384188 1.080653 2.384527 3.024973 2.117033 14 H 2.492531 2.384531 1.080653 2.117032 3.024941 15 H 4.262667 3.380528 2.141418 1.078172 2.869208 16 H 3.701626 3.396296 2.122887 1.079321 2.902926 11 12 13 14 15 11 H 0.000000 12 H 1.818004 0.000000 13 H 3.071554 2.487526 0.000000 14 H 3.873050 3.406863 1.891662 0.000000 15 H 3.425536 2.864706 3.406910 2.487539 0.000000 16 H 2.942498 3.425607 3.873076 3.071541 1.818009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208594 1.210994 -0.203146 2 6 0 1.208516 1.211057 -0.203127 3 1 0 1.459267 1.223653 -1.252092 4 1 0 -1.459366 1.223530 -1.252106 5 1 0 -1.385116 2.132484 0.326547 6 1 0 1.385012 2.132533 0.326598 7 6 0 -1.194233 -0.007630 0.467905 8 6 0 1.194231 -0.007579 0.467904 9 6 0 1.234016 -1.203948 -0.205684 10 6 0 -1.233938 -1.204012 -0.205667 11 1 0 -1.471198 -1.211515 -1.258560 12 1 0 -1.432299 -2.129891 0.309946 13 1 0 -0.945830 -0.011439 1.519614 14 1 0 0.945832 -0.011422 1.519614 15 1 0 1.432407 -2.129837 0.309898 16 1 0 1.471300 -1.211390 -1.258573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4745493 3.5351371 2.3122690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0844911677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.554979891 A.U. after 12 cycles Convg = 0.6425D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009943001 -0.007952784 0.013279446 2 6 -0.009943256 -0.007950839 -0.013277932 3 1 -0.002707860 0.000352349 -0.003572718 4 1 -0.002706997 0.000355394 0.003574249 5 1 0.000213867 -0.002859648 0.007071547 6 1 0.000214953 -0.002858439 -0.007073362 7 6 0.018308849 0.000741123 -0.045467333 8 6 0.018307137 0.000739331 0.045468723 9 6 -0.008022774 0.006743198 0.002594152 10 6 -0.008024037 0.006739617 -0.002596288 11 1 -0.002779500 0.000683508 0.004293737 12 1 0.000077290 0.002492678 0.010412971 13 1 0.004853682 -0.000200346 -0.016545915 14 1 0.004853275 -0.000198984 0.016545572 15 1 0.000077172 0.002493719 -0.010411379 16 1 -0.002778799 0.000680120 -0.004295469 ------------------------------------------------------------------- Cartesian Forces: Max 0.045468723 RMS 0.011858787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021695566 RMS 0.008942949 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 --- -0.17591 0.00631 0.01276 0.01783 0.01944 Eigenvalues --- 0.02574 0.03517 0.04351 0.05539 0.05695 Eigenvalues --- 0.05754 0.05867 0.06338 0.07473 0.07613 Eigenvalues --- 0.07742 0.07883 0.07967 0.08073 0.08296 Eigenvalues --- 0.08623 0.09907 0.12693 0.15564 0.15612 Eigenvalues --- 0.15694 0.17462 0.32851 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34484 0.34597 0.37869 0.38540 0.40433 Eigenvalues --- 0.41062 0.597121000.000001000.000001000.00000 Eigenvalues --- 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 0.60224 0.00231 0.00041 -0.20305 0.00231 R6 R7 R8 R9 R10 1 0.00041 -0.20305 0.17783 -0.00259 0.17783 R11 R12 R13 R14 R15 1 -0.00258 0.00187 0.00029 0.00029 0.00187 R16 A1 A2 A3 A4 1 -0.52425 -0.00789 0.00008 -0.11216 0.00307 A5 A6 A7 A8 A9 1 0.02748 0.02258 -0.00792 0.00010 -0.11214 A10 A11 A12 A13 A14 1 0.00307 0.02748 0.02257 0.01469 -0.01944 A15 A16 A17 A18 A19 1 0.00503 0.01469 -0.01944 0.00503 -0.01837 A20 A21 A22 A23 A24 1 -0.02926 -0.00312 -0.02925 -0.01837 -0.00313 A25 A26 A27 A28 A29 1 0.10625 0.00283 0.00860 0.10623 0.00863 A30 D1 D2 D3 D4 1 0.00282 0.00000 0.00079 0.00268 -0.00079 D5 D6 D7 D8 D9 1 0.00000 0.00189 -0.00268 -0.00189 0.00000 D10 D11 D12 D13 D14 1 0.05496 0.05690 -0.01386 -0.01192 0.12068 D15 D16 D17 D18 D19 1 0.12261 -0.05499 -0.05692 0.01385 0.01192 D20 D21 D22 D23 D24 1 -0.12068 -0.12261 -0.00079 0.13360 0.00022 D25 D26 D27 D28 D29 1 0.13461 -0.13359 0.00080 -0.13460 -0.00021 D30 D31 D32 D33 D34 1 0.06685 0.06786 -0.06682 -0.06783 0.00000 D35 D36 D37 D38 D39 1 -0.00347 -0.00292 0.00293 -0.00054 0.00000 D40 D41 D42 1 0.00347 0.00000 0.00054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57583 0.60224 -0.00577 -0.17591 2 R2 -0.00334 0.00231 0.00000 0.00631 3 R3 -0.00446 0.00041 -0.03179 0.01276 4 R4 -0.05490 -0.20305 0.00000 0.01783 5 R5 -0.00335 0.00231 0.00000 0.01944 6 R6 -0.00446 0.00041 0.01678 0.02574 7 R7 -0.05490 -0.20305 0.00000 0.03517 8 R8 0.05318 0.17783 0.00000 0.04351 9 R9 -0.00026 -0.00259 -0.01559 0.05539 10 R10 0.05318 0.17783 0.00000 0.05695 11 R11 -0.00027 -0.00258 0.00488 0.05754 12 R12 0.00373 0.00187 0.00000 0.05867 13 R13 0.00267 0.00029 0.00027 0.06338 14 R14 0.00267 0.00029 0.00000 0.07473 15 R15 0.00373 0.00187 -0.00476 0.07613 16 R16 -0.57646 -0.52425 0.00000 0.07742 17 A1 -0.00568 -0.00789 0.00920 0.07883 18 A2 -0.03909 0.00008 0.00001 0.07967 19 A3 -0.10884 -0.11216 -0.00118 0.08073 20 A4 0.02324 0.00307 -0.00290 0.08296 21 A5 0.01729 0.02748 0.00778 0.08623 22 A6 0.02666 0.02258 0.00000 0.09907 23 A7 -0.00570 -0.00792 0.00000 0.12693 24 A8 -0.03907 0.00010 0.00010 0.15564 25 A9 -0.10883 -0.11214 0.01570 0.15612 26 A10 0.02324 0.00307 0.01511 0.15694 27 A11 0.01728 0.02748 0.00000 0.17462 28 A12 0.02666 0.02257 0.00724 0.32851 29 A13 -0.00091 0.01469 0.00094 0.34435 30 A14 0.00993 -0.01944 0.00222 0.34437 31 A15 -0.00949 0.00503 0.00006 0.34437 32 A16 -0.00090 0.01469 0.00046 0.34437 33 A17 0.00993 -0.01944 0.00003 0.34441 34 A18 -0.00950 0.00503 -0.00002 0.34441 35 A19 -0.02668 -0.01837 0.00032 0.34442 36 A20 -0.01542 -0.02926 -0.00980 0.34484 37 A21 -0.02179 -0.00312 0.00000 0.34597 38 A22 -0.01541 -0.02925 -0.00659 0.37869 39 A23 -0.02668 -0.01837 0.00000 0.38540 40 A24 -0.02180 -0.00313 0.00000 0.40433 41 A25 0.11260 0.10625 -0.00296 0.41062 42 A26 0.03654 0.00283 0.06772 0.59712 43 A27 0.00099 0.00860 0.000001000.00000 44 A28 0.11259 0.10623 0.000001000.00000 45 A29 0.00102 0.00863 0.000001000.00000 46 A30 0.03652 0.00282 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00888 0.00079 0.000001000.00000 49 D3 0.01207 0.00268 0.000001000.00000 50 D4 -0.00888 -0.00079 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00319 0.00189 0.000001000.00000 53 D7 -0.01207 -0.00268 0.000001000.00000 54 D8 -0.00319 -0.00189 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.06505 0.05496 0.000001000.00000 57 D11 0.06140 0.05690 0.000001000.00000 58 D12 -0.00075 -0.01386 0.000001000.00000 59 D13 -0.00440 -0.01192 0.000001000.00000 60 D14 0.17416 0.12068 0.000001000.00000 61 D15 0.17051 0.12261 0.000001000.00000 62 D16 -0.06508 -0.05499 0.000001000.00000 63 D17 -0.06144 -0.05692 0.000001000.00000 64 D18 0.00075 0.01385 0.000001000.00000 65 D19 0.00439 0.01192 0.000001000.00000 66 D20 -0.17415 -0.12068 0.000001000.00000 67 D21 -0.17052 -0.12261 0.000001000.00000 68 D22 -0.00573 -0.00079 0.000001000.00000 69 D23 0.16769 0.13360 0.000001000.00000 70 D24 -0.00442 0.00022 0.000001000.00000 71 D25 0.16900 0.13461 0.000001000.00000 72 D26 -0.16769 -0.13359 0.000001000.00000 73 D27 0.00573 0.00080 0.000001000.00000 74 D28 -0.16899 -0.13460 0.000001000.00000 75 D29 0.00444 -0.00021 0.000001000.00000 76 D30 0.05827 0.06685 0.000001000.00000 77 D31 0.05958 0.06786 0.000001000.00000 78 D32 -0.05824 -0.06682 0.000001000.00000 79 D33 -0.05954 -0.06783 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01160 -0.00347 0.000001000.00000 82 D36 0.00155 -0.00292 0.000001000.00000 83 D37 -0.00156 0.00293 0.000001000.00000 84 D38 0.01005 -0.00054 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01160 0.00347 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01005 0.00054 0.000001000.00000 RFO step: Lambda0=1.889845604D-04 Lambda=-3.85658897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04499791 RMS(Int)= 0.00109734 Iteration 2 RMS(Cart)= 0.00152281 RMS(Int)= 0.00032522 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00032522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56768 0.00839 0.00000 -0.07622 -0.07615 4.49153 R2 2.03825 -0.00348 0.00000 -0.00358 -0.00358 2.03466 R3 2.03607 -0.00378 0.00000 -0.00356 -0.00356 2.03250 R4 2.62907 -0.01582 0.00000 -0.00877 -0.00877 2.62030 R5 2.03825 -0.00348 0.00000 -0.00358 -0.00358 2.03466 R6 2.03607 -0.00378 0.00000 -0.00356 -0.00356 2.03250 R7 2.62907 -0.01582 0.00000 -0.00877 -0.00877 2.62030 R8 2.59561 -0.01446 0.00000 0.00466 0.00466 2.60027 R9 2.04214 -0.00853 0.00000 -0.00267 -0.00267 2.03947 R10 2.59561 -0.01446 0.00000 0.00466 0.00466 2.60027 R11 2.04214 -0.00853 0.00000 -0.00267 -0.00267 2.03947 R12 2.03745 -0.00402 0.00000 -0.00398 -0.00398 2.03347 R13 2.03962 -0.00369 0.00000 -0.00409 -0.00409 2.03553 R14 2.03962 -0.00369 0.00000 -0.00409 -0.00409 2.03553 R15 2.03745 -0.00402 0.00000 -0.00398 -0.00398 2.03347 R16 4.66376 0.01758 0.00000 -0.10537 -0.10544 4.55831 A1 1.80545 -0.01607 0.00000 -0.04839 -0.04861 1.75684 A2 1.73535 0.00184 0.00000 -0.01441 -0.01480 1.72054 A3 1.56049 0.01296 0.00000 0.03889 0.03927 1.59976 A4 2.01538 0.00258 0.00000 0.00572 0.00495 2.02033 A5 2.07335 -0.00085 0.00000 0.00152 0.00201 2.07536 A6 2.11029 -0.00144 0.00000 0.00265 0.00266 2.11295 A7 1.80541 -0.01607 0.00000 -0.04839 -0.04861 1.75681 A8 1.73537 0.00184 0.00000 -0.01441 -0.01481 1.72057 A9 1.56051 0.01296 0.00000 0.03889 0.03926 1.59977 A10 2.01537 0.00258 0.00000 0.00573 0.00495 2.02032 A11 2.07338 -0.00085 0.00000 0.00151 0.00200 2.07538 A12 2.11027 -0.00144 0.00000 0.00266 0.00266 2.11293 A13 2.12482 0.01119 0.00000 -0.00569 -0.00600 2.11882 A14 2.06562 -0.00652 0.00000 -0.00150 -0.00184 2.06378 A15 2.07240 -0.00632 0.00000 -0.00166 -0.00199 2.07041 A16 2.12482 0.01119 0.00000 -0.00569 -0.00600 2.11882 A17 2.06563 -0.00652 0.00000 -0.00150 -0.00184 2.06378 A18 2.07240 -0.00632 0.00000 -0.00166 -0.00198 2.07041 A19 2.11625 -0.00100 0.00000 0.00198 0.00201 2.11826 A20 2.08377 -0.00086 0.00000 -0.00175 -0.00110 2.08267 A21 2.00437 0.00320 0.00000 0.00792 0.00708 2.01144 A22 2.08380 -0.00086 0.00000 -0.00176 -0.00111 2.08269 A23 2.11623 -0.00100 0.00000 0.00198 0.00202 2.11825 A24 2.00436 0.00320 0.00000 0.00792 0.00708 2.01144 A25 1.54185 0.01126 0.00000 0.04511 0.04529 1.58714 A26 1.75583 0.00118 0.00000 -0.01532 -0.01564 1.74019 A27 1.79246 -0.01636 0.00000 -0.05106 -0.05124 1.74122 A28 1.54187 0.01126 0.00000 0.04511 0.04529 1.58715 A29 1.79242 -0.01636 0.00000 -0.05106 -0.05123 1.74119 A30 1.75586 0.00118 0.00000 -0.01532 -0.01565 1.74021 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 2.08057 -0.00175 0.00000 -0.01479 -0.01413 2.06645 D3 -2.08609 -0.00062 0.00000 -0.00605 -0.00549 -2.09158 D4 -2.08049 0.00175 0.00000 0.01478 0.01412 -2.06638 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 2.11656 0.00113 0.00000 0.00873 0.00863 2.12519 D7 2.08615 0.00062 0.00000 0.00604 0.00548 2.09163 D8 -2.11651 -0.00113 0.00000 -0.00874 -0.00864 -2.12514 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -1.61121 0.02088 0.00000 0.07736 0.07726 -1.53394 D11 1.31227 0.01129 0.00000 0.03036 0.03033 1.34260 D12 0.22226 0.00963 0.00000 0.04398 0.04399 0.26625 D13 -3.13745 0.00004 0.00000 -0.00302 -0.00295 -3.14039 D14 2.91535 0.01100 0.00000 0.07033 0.07022 2.98556 D15 -0.44436 0.00141 0.00000 0.02333 0.02328 -0.42108 D16 1.61120 -0.02088 0.00000 -0.07737 -0.07727 1.53393 D17 -1.31228 -0.01129 0.00000 -0.03037 -0.03034 -1.34262 D18 -0.22224 -0.00963 0.00000 -0.04399 -0.04400 -0.26623 D19 3.13746 -0.00004 0.00000 0.00301 0.00294 3.14040 D20 -2.91531 -0.01100 0.00000 -0.07034 -0.07023 -2.98554 D21 0.44439 -0.00141 0.00000 -0.02334 -0.02330 0.42109 D22 -0.20833 -0.00919 0.00000 -0.04079 -0.04077 -0.24909 D23 -2.91250 -0.01350 0.00000 -0.06414 -0.06406 -2.97656 D24 -3.13099 0.00044 0.00000 0.00637 0.00632 -3.12466 D25 0.44803 -0.00386 0.00000 -0.01697 -0.01697 0.43106 D26 2.91252 0.01350 0.00000 0.06413 0.06405 2.97657 D27 0.20835 0.00919 0.00000 0.04078 0.04076 0.24910 D28 -0.44799 0.00386 0.00000 0.01696 0.01696 -0.43104 D29 3.13101 -0.00044 0.00000 -0.00638 -0.00633 3.12468 D30 1.60082 -0.02170 0.00000 -0.07400 -0.07396 1.52686 D31 -1.32184 -0.01206 0.00000 -0.02684 -0.02687 -1.34871 D32 -1.60083 0.02169 0.00000 0.07400 0.07396 -1.52687 D33 1.32184 0.01206 0.00000 0.02683 0.02687 1.34871 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D35 2.09071 0.00029 0.00000 0.00427 0.00360 2.09430 D36 -2.12068 -0.00134 0.00000 -0.00989 -0.00981 -2.13049 D37 2.12073 0.00134 0.00000 0.00989 0.00980 2.13053 D38 -2.07176 0.00163 0.00000 0.01416 0.01340 -2.05836 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D40 -2.09064 -0.00029 0.00000 -0.00428 -0.00360 -2.09425 D41 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D42 2.07184 -0.00163 0.00000 -0.01417 -0.01341 2.05843 Item Value Threshold Converged? Maximum Force 0.021696 0.000450 NO RMS Force 0.008943 0.000300 NO Maximum Displacement 0.156017 0.001800 NO RMS Displacement 0.045055 0.001200 NO Predicted change in Energy=-1.437207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063449 -0.009377 -0.414362 2 6 0 -0.063509 -0.009339 1.962453 3 1 0 0.993447 -0.058887 2.161606 4 1 0 0.993510 -0.058971 -0.613491 5 1 0 -0.524828 0.948845 -0.574847 6 1 0 -0.524924 0.948871 2.122910 7 6 0 -0.808682 -1.178001 -0.454519 8 6 0 -0.808725 -1.177973 2.002626 9 6 0 -0.205079 -2.414297 1.980165 10 6 0 -0.205055 -2.414333 -0.431991 11 1 0 0.853955 -2.487838 -0.614632 12 1 0 -0.765666 -3.314733 -0.613413 13 1 0 -1.867372 -1.115783 -0.254355 14 1 0 -1.867410 -1.115778 1.802428 15 1 0 -0.765670 -3.314710 2.161581 16 1 0 0.853925 -2.487755 2.162860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.376816 0.000000 3 H 2.784797 1.076696 0.000000 4 H 1.076696 2.784824 2.775097 0.000000 5 H 1.075554 2.751150 3.287683 1.822783 0.000000 6 H 2.751173 1.075554 1.822780 3.287748 2.697758 7 C 1.386602 2.786182 3.368115 2.127298 2.149075 8 C 2.786195 1.386603 2.127312 3.368128 3.353703 9 C 3.396683 2.409186 2.649027 3.702867 4.235688 10 C 2.409185 3.396674 3.702875 2.649005 3.381365 11 H 2.650378 3.691350 3.691444 2.432873 3.703163 12 H 3.384982 4.248969 4.625553 3.700633 4.270549 13 H 2.122233 3.064699 3.890782 3.070908 2.483511 14 H 3.064728 2.122233 3.070918 3.890806 3.422957 15 H 4.248979 3.384990 3.700659 4.625535 5.071878 16 H 3.691342 2.650358 2.432873 3.691422 4.605021 6 7 8 9 10 6 H 0.000000 7 C 3.353692 0.000000 8 C 2.149065 2.457145 0.000000 9 C 3.381357 2.796507 1.376005 0.000000 10 C 4.235679 1.376005 2.796491 2.412156 0.000000 11 H 4.605042 2.122657 3.366049 2.803556 1.077155 12 H 5.071858 2.143064 3.378055 2.802086 1.076066 13 H 3.422916 1.079241 2.493705 3.072855 2.116857 14 H 2.483497 2.493709 1.079241 2.116857 3.072832 15 H 4.270548 3.378070 2.143074 1.076066 2.802068 16 H 3.703137 3.366065 2.122642 1.077155 2.803584 11 12 13 14 15 11 H 0.000000 12 H 1.818496 0.000000 13 H 3.068868 2.485570 0.000000 14 H 3.889801 3.447539 2.056783 0.000000 15 H 3.318773 2.774993 3.447575 2.485583 0.000000 16 H 2.777491 3.318833 3.889819 3.068859 1.818500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188427 1.206387 -0.203854 2 6 0 1.188388 1.206419 -0.203835 3 1 0 1.387522 1.219189 -1.261879 4 1 0 -1.387576 1.219111 -1.261896 5 1 0 -1.348902 2.135782 0.313146 6 1 0 1.348856 2.135800 0.313194 7 6 0 -1.228573 -0.004087 0.471281 8 6 0 1.228572 -0.004064 0.471280 9 6 0 1.206098 -1.202702 -0.204111 10 6 0 -1.206059 -1.202734 -0.204092 11 1 0 -1.388718 -1.213759 -1.265589 12 1 0 -1.387471 -2.134579 0.302535 13 1 0 -1.028390 -0.004311 1.531794 14 1 0 1.028394 -0.004310 1.531794 15 1 0 1.387522 -2.134559 0.302490 16 1 0 1.388773 -1.213681 -1.265606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778765 3.5753723 2.3346332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5979108738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.569358197 A.U. after 12 cycles Convg = 0.5339D-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 -0.009343940 -0.006236664 0.012578584 2 6 -0.009343785 -0.006235322 -0.012577663 3 1 -0.001659678 0.000620239 -0.002160424 4 1 -0.001659120 0.000622540 0.002161690 5 1 -0.000179400 -0.002005486 0.004943242 6 1 -0.000178499 -0.002004718 -0.004944772 7 6 0.018270298 -0.000301116 -0.033875624 8 6 0.018268818 -0.000302206 0.033877017 9 6 -0.008036163 0.006007365 -0.002601677 10 6 -0.008037188 0.006004848 0.002600077 11 1 -0.001791302 0.000289314 0.002450175 12 1 -0.000538516 0.001991645 0.007416419 13 1 0.003279237 -0.000365154 -0.012823764 14 1 0.003278951 -0.000364345 0.012823475 15 1 -0.000538765 0.001992285 -0.007415146 16 1 -0.001790947 0.000286773 -0.002451609 ------------------------------------------------------------------- Cartesian Forces: Max 0.033877017 RMS 0.009472525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016951337 RMS 0.006774319 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 --- -0.17564 0.00620 0.01656 0.01745 0.01962 Eigenvalues --- 0.02713 0.03619 0.04540 0.05671 0.05757 Eigenvalues --- 0.05852 0.06028 0.06553 0.07513 0.07572 Eigenvalues --- 0.07689 0.07781 0.07827 0.07953 0.08465 Eigenvalues --- 0.08900 0.09602 0.13123 0.15384 0.15395 Eigenvalues --- 0.15490 0.17680 0.32803 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34487 0.34597 0.37924 0.38532 0.40406 Eigenvalues --- 0.41000 0.588351000.000001000.000001000.00000 Eigenvalues --- 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 0.60817 0.00239 0.00044 -0.20320 0.00239 R6 R7 R8 R9 R10 1 0.00043 -0.20320 0.17692 -0.00256 0.17692 R11 R12 R13 R14 R15 1 -0.00255 0.00189 0.00038 0.00038 0.00189 R16 A1 A2 A3 A4 1 -0.52233 -0.00679 0.00012 -0.11130 0.00217 A5 A6 A7 A8 A9 1 0.02508 0.02204 -0.00682 0.00013 -0.11128 A10 A11 A12 A13 A14 1 0.00217 0.02508 0.02204 0.01511 -0.01903 A15 A16 A17 A18 A19 1 0.00462 0.01511 -0.01902 0.00462 -0.01848 A20 A21 A22 A23 A24 1 -0.02703 -0.00253 -0.02703 -0.01848 -0.00253 A25 A26 A27 A28 A29 1 0.10193 0.00526 0.01035 0.10192 0.01038 A30 D1 D2 D3 D4 1 0.00525 0.00000 0.00046 0.00119 -0.00046 D5 D6 D7 D8 D9 1 0.00000 0.00073 -0.00119 -0.00074 0.00000 D10 D11 D12 D13 D14 1 0.05220 0.05575 -0.01553 -0.01197 0.11775 D15 D16 D17 D18 D19 1 0.12131 -0.05222 -0.05578 0.01553 0.01197 D20 D21 D22 D23 D24 1 -0.11775 -0.12131 0.00028 0.13485 0.00018 D25 D26 D27 D28 D29 1 0.13475 -0.13484 -0.00027 -0.13474 -0.00018 D30 D31 D32 D33 D34 1 0.06749 0.06739 -0.06745 -0.06735 0.00000 D35 D36 D37 D38 D39 1 -0.00517 -0.00339 0.00339 -0.00179 0.00000 D40 D41 D42 1 0.00517 0.00000 0.00179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57597 0.60817 -0.00422 -0.17564 2 R2 -0.00322 0.00239 0.00000 0.00620 3 R3 -0.00432 0.00044 -0.02557 0.01656 4 R4 -0.05467 -0.20320 0.00000 0.01745 5 R5 -0.00322 0.00239 0.00000 0.01962 6 R6 -0.00432 0.00043 -0.01869 0.02713 7 R7 -0.05467 -0.20320 0.00000 0.03619 8 R8 0.05366 0.17692 0.00000 0.04540 9 R9 -0.00017 -0.00256 -0.00069 0.05671 10 R10 0.05366 0.17692 0.00000 0.05757 11 R11 -0.00017 -0.00255 -0.01535 0.05852 12 R12 0.00385 0.00189 0.00000 0.06028 13 R13 0.00278 0.00038 0.00019 0.06553 14 R14 0.00278 0.00038 0.00749 0.07513 15 R15 0.00385 0.00189 0.00000 0.07572 16 R16 -0.57761 -0.52233 0.00000 0.07689 17 A1 -0.00506 -0.00679 0.00000 0.07781 18 A2 -0.03889 0.00012 -0.00347 0.07827 19 A3 -0.10868 -0.11130 -0.00103 0.07953 20 A4 0.02123 0.00217 -0.00146 0.08465 21 A5 0.01480 0.02508 0.00789 0.08900 22 A6 0.02707 0.02204 0.00000 0.09602 23 A7 -0.00508 -0.00682 0.00000 0.13123 24 A8 -0.03887 0.00013 0.00040 0.15384 25 A9 -0.10867 -0.11128 0.01416 0.15395 26 A10 0.02124 0.00217 0.00661 0.15490 27 A11 0.01479 0.02508 0.00000 0.17680 28 A12 0.02707 0.02204 0.00555 0.32803 29 A13 -0.00056 0.01511 0.00039 0.34435 30 A14 0.00972 -0.01903 0.00000 0.34437 31 A15 -0.00956 0.00462 0.00001 0.34437 32 A16 -0.00056 0.01511 -0.00053 0.34439 33 A17 0.00972 -0.01902 0.00003 0.34441 34 A18 -0.00956 0.00462 -0.00001 0.34441 35 A19 -0.02749 -0.01848 0.00027 0.34442 36 A20 -0.01300 -0.02703 -0.00637 0.34487 37 A21 -0.02022 -0.00253 0.00000 0.34597 38 A22 -0.01299 -0.02703 -0.00404 0.37924 39 A23 -0.02749 -0.01848 0.00000 0.38532 40 A24 -0.02023 -0.00253 0.00000 0.40406 41 A25 0.11143 0.10193 -0.00333 0.41000 42 A26 0.03695 0.00526 0.04800 0.58835 43 A27 0.00162 0.01035 0.000001000.00000 44 A28 0.11141 0.10192 0.000001000.00000 45 A29 0.00165 0.01038 0.000001000.00000 46 A30 0.03693 0.00525 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00950 0.00046 0.000001000.00000 49 D3 0.01090 0.00119 0.000001000.00000 50 D4 -0.00950 -0.00046 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00140 0.00073 0.000001000.00000 53 D7 -0.01090 -0.00119 0.000001000.00000 54 D8 -0.00140 -0.00074 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.06412 0.05220 0.000001000.00000 57 D11 0.06099 0.05575 0.000001000.00000 58 D12 -0.00173 -0.01553 0.000001000.00000 59 D13 -0.00487 -0.01197 0.000001000.00000 60 D14 0.17322 0.11775 0.000001000.00000 61 D15 0.17008 0.12131 0.000001000.00000 62 D16 -0.06415 -0.05222 0.000001000.00000 63 D17 -0.06103 -0.05578 0.000001000.00000 64 D18 0.00173 0.01553 0.000001000.00000 65 D19 0.00485 0.01197 0.000001000.00000 66 D20 -0.17322 -0.11775 0.000001000.00000 67 D21 -0.17009 -0.12131 0.000001000.00000 68 D22 -0.00519 0.00028 0.000001000.00000 69 D23 0.16868 0.13485 0.000001000.00000 70 D24 -0.00489 0.00018 0.000001000.00000 71 D25 0.16899 0.13475 0.000001000.00000 72 D26 -0.16869 -0.13484 0.000001000.00000 73 D27 0.00519 -0.00027 0.000001000.00000 74 D28 -0.16898 -0.13474 0.000001000.00000 75 D29 0.00490 -0.00018 0.000001000.00000 76 D30 0.05929 0.06749 0.000001000.00000 77 D31 0.05960 0.06739 0.000001000.00000 78 D32 -0.05926 -0.06745 0.000001000.00000 79 D33 -0.05955 -0.06735 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01011 -0.00517 0.000001000.00000 82 D36 -0.00020 -0.00339 0.000001000.00000 83 D37 0.00019 0.00339 0.000001000.00000 84 D38 0.01031 -0.00179 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01011 0.00517 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01030 0.00179 0.000001000.00000 RFO step: Lambda0=1.015415841D-04 Lambda=-2.95489325D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04506005 RMS(Int)= 0.00108464 Iteration 2 RMS(Cart)= 0.00158610 RMS(Int)= 0.00025708 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00025707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49153 0.00460 0.00000 -0.08199 -0.08192 4.40961 R2 2.03466 -0.00206 0.00000 -0.00196 -0.00196 2.03270 R3 2.03250 -0.00245 0.00000 -0.00268 -0.00268 2.02982 R4 2.62030 -0.01173 0.00000 -0.01044 -0.01043 2.60987 R5 2.03466 -0.00206 0.00000 -0.00196 -0.00196 2.03270 R6 2.03250 -0.00245 0.00000 -0.00268 -0.00268 2.02983 R7 2.62030 -0.01173 0.00000 -0.01044 -0.01043 2.60987 R8 2.60027 -0.01163 0.00000 -0.00053 -0.00054 2.59974 R9 2.03947 -0.00562 0.00000 -0.00059 -0.00059 2.03888 R10 2.60027 -0.01163 0.00000 -0.00053 -0.00054 2.59974 R11 2.03947 -0.00562 0.00000 -0.00059 -0.00059 2.03888 R12 2.03347 -0.00264 0.00000 -0.00314 -0.00314 2.03033 R13 2.03553 -0.00220 0.00000 -0.00238 -0.00238 2.03315 R14 2.03553 -0.00220 0.00000 -0.00238 -0.00238 2.03315 R15 2.03347 -0.00264 0.00000 -0.00314 -0.00314 2.03033 R16 4.55831 0.00995 0.00000 -0.11603 -0.11610 4.44222 A1 1.75684 -0.01235 0.00000 -0.04843 -0.04855 1.70829 A2 1.72054 0.00186 0.00000 -0.00568 -0.00591 1.71463 A3 1.59976 0.00966 0.00000 0.03963 0.03981 1.63957 A4 2.02033 0.00157 0.00000 0.00327 0.00279 2.02312 A5 2.07536 -0.00017 0.00000 0.00262 0.00315 2.07851 A6 2.11295 -0.00126 0.00000 -0.00064 -0.00078 2.11217 A7 1.75681 -0.01235 0.00000 -0.04842 -0.04854 1.70827 A8 1.72057 0.00186 0.00000 -0.00568 -0.00592 1.71465 A9 1.59977 0.00966 0.00000 0.03963 0.03981 1.63958 A10 2.02032 0.00157 0.00000 0.00328 0.00279 2.02311 A11 2.07538 -0.00017 0.00000 0.00261 0.00315 2.07853 A12 2.11293 -0.00126 0.00000 -0.00064 -0.00078 2.11215 A13 2.11882 0.00790 0.00000 -0.00607 -0.00632 2.11251 A14 2.06378 -0.00462 0.00000 -0.00044 -0.00073 2.06306 A15 2.07041 -0.00482 0.00000 -0.00306 -0.00331 2.06710 A16 2.11882 0.00790 0.00000 -0.00607 -0.00632 2.11251 A17 2.06378 -0.00462 0.00000 -0.00044 -0.00073 2.06306 A18 2.07041 -0.00482 0.00000 -0.00306 -0.00331 2.06711 A19 2.11826 -0.00104 0.00000 -0.00237 -0.00246 2.11580 A20 2.08267 -0.00029 0.00000 -0.00090 -0.00025 2.08242 A21 2.01144 0.00213 0.00000 0.00676 0.00620 2.01764 A22 2.08269 -0.00029 0.00000 -0.00091 -0.00026 2.08243 A23 2.11825 -0.00104 0.00000 -0.00237 -0.00246 2.11579 A24 2.01144 0.00213 0.00000 0.00676 0.00620 2.01763 A25 1.58714 0.00864 0.00000 0.04636 0.04641 1.63355 A26 1.74019 0.00123 0.00000 -0.00933 -0.00945 1.73074 A27 1.74122 -0.01245 0.00000 -0.04816 -0.04826 1.69296 A28 1.58715 0.00864 0.00000 0.04636 0.04641 1.63356 A29 1.74119 -0.01245 0.00000 -0.04815 -0.04825 1.69294 A30 1.74021 0.00123 0.00000 -0.00933 -0.00946 1.73075 D1 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.06645 -0.00118 0.00000 -0.01147 -0.01101 2.05543 D3 -2.09158 -0.00033 0.00000 -0.00510 -0.00454 -2.09612 D4 -2.06638 0.00117 0.00000 0.01146 0.01100 -2.05538 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 2.12519 0.00084 0.00000 0.00636 0.00646 2.13166 D7 2.09163 0.00033 0.00000 0.00509 0.00454 2.09617 D8 -2.12514 -0.00084 0.00000 -0.00637 -0.00647 -2.13161 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -1.53394 0.01645 0.00000 0.07830 0.07822 -1.45572 D11 1.34260 0.00901 0.00000 0.03667 0.03661 1.37921 D12 0.26625 0.00772 0.00000 0.04560 0.04564 0.31188 D13 -3.14039 0.00028 0.00000 0.00398 0.00402 -3.13637 D14 2.98556 0.00846 0.00000 0.06053 0.06048 3.04604 D15 -0.42108 0.00102 0.00000 0.01890 0.01886 -0.40221 D16 1.53393 -0.01645 0.00000 -0.07830 -0.07822 1.45571 D17 -1.34262 -0.00901 0.00000 -0.03668 -0.03661 -1.37923 D18 -0.26623 -0.00772 0.00000 -0.04561 -0.04564 -0.31188 D19 3.14040 -0.00028 0.00000 -0.00398 -0.00403 3.13637 D20 -2.98554 -0.00846 0.00000 -0.06054 -0.06049 -3.04603 D21 0.42109 -0.00103 0.00000 -0.01891 -0.01887 0.40222 D22 -0.24909 -0.00753 0.00000 -0.04559 -0.04558 -0.29467 D23 -2.97656 -0.01024 0.00000 -0.05687 -0.05684 -3.03340 D24 -3.12466 -0.00010 0.00000 -0.00419 -0.00425 -3.12891 D25 0.43106 -0.00281 0.00000 -0.01547 -0.01551 0.41555 D26 2.97657 0.01024 0.00000 0.05686 0.05683 3.03340 D27 0.24910 0.00753 0.00000 0.04558 0.04557 0.29468 D28 -0.43104 0.00281 0.00000 0.01546 0.01550 -0.41554 D29 3.12468 0.00010 0.00000 0.00418 0.00424 3.12892 D30 1.52686 -0.01695 0.00000 -0.07456 -0.07452 1.45233 D31 -1.34871 -0.00952 0.00000 -0.03316 -0.03319 -1.38191 D32 -1.52687 0.01695 0.00000 0.07456 0.07452 -1.45234 D33 1.34871 0.00952 0.00000 0.03316 0.03319 1.38190 D34 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.09430 0.00003 0.00000 0.00303 0.00238 2.09668 D36 -2.13049 -0.00092 0.00000 -0.00623 -0.00633 -2.13682 D37 2.13053 0.00092 0.00000 0.00623 0.00632 2.13686 D38 -2.05836 0.00095 0.00000 0.00925 0.00870 -2.04966 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.09425 -0.00003 0.00000 -0.00303 -0.00239 -2.09664 D41 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D42 2.05843 -0.00095 0.00000 -0.00926 -0.00871 2.04972 Item Value Threshold Converged? Maximum Force 0.016951 0.000450 NO RMS Force 0.006774 0.000300 NO Maximum Displacement 0.165689 0.001800 NO RMS Displacement 0.045068 0.001200 NO Predicted change in Energy=-1.137955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067416 -0.014644 -0.392685 2 6 0 -0.067475 -0.014605 1.940779 3 1 0 0.997072 -0.059855 2.088215 4 1 0 0.997133 -0.059934 -0.540091 5 1 0 -0.522219 0.946194 -0.546678 6 1 0 -0.522310 0.946224 2.094738 7 6 0 -0.808441 -1.176221 -0.487591 8 6 0 -0.808486 -1.176190 2.035698 9 6 0 -0.206876 -2.410384 1.949446 10 6 0 -0.206852 -2.410421 -0.401276 11 1 0 0.858237 -2.487596 -0.532349 12 1 0 -0.762361 -3.314010 -0.572393 13 1 0 -1.875670 -1.113563 -0.342033 14 1 0 -1.875711 -1.113551 1.890106 15 1 0 -0.762368 -3.313984 2.120563 16 1 0 0.858210 -2.487520 2.080567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.333465 0.000000 3 H 2.700008 1.075660 0.000000 4 H 1.075660 2.700030 2.628306 0.000000 5 H 1.074137 2.705064 3.203598 1.822298 0.000000 6 H 2.705083 1.074137 1.822295 3.203652 2.641416 7 C 1.381082 2.792018 3.337803 2.123429 2.142443 8 C 2.792028 1.381082 2.123440 3.337810 3.354866 9 C 3.353296 2.399847 2.644567 3.629331 4.194841 10 C 2.399846 3.353294 3.629346 2.644549 3.374532 11 H 2.644207 3.617871 3.574991 2.431645 3.700916 12 H 3.376546 4.205352 4.556750 3.699443 4.267045 13 H 2.116594 3.112638 3.907564 3.066327 2.473117 14 H 3.112662 2.116594 3.066334 3.907583 3.465892 15 H 4.205356 3.376552 3.699463 4.556727 5.031994 16 H 3.617855 2.644191 2.431645 3.574957 4.538545 6 7 8 9 10 6 H 0.000000 7 C 3.354858 0.000000 8 C 2.142434 2.523290 0.000000 9 C 3.374526 2.797175 1.375721 0.000000 10 C 4.194838 1.375721 2.797165 2.350721 0.000000 11 H 4.538570 2.121208 3.330559 2.701802 1.075896 12 H 5.031979 2.139967 3.372617 2.735832 1.074405 13 H 3.465857 1.078930 2.606993 3.117289 2.114308 14 H 2.473104 2.606998 1.078930 2.114310 3.117273 15 H 4.267045 3.372628 2.139975 1.074404 2.735817 16 H 3.700897 3.330566 2.121197 1.075896 2.701822 11 12 13 14 15 11 H 0.000000 12 H 1.819589 0.000000 13 H 3.065686 2.476790 0.000000 14 H 3.902661 3.485036 2.232140 0.000000 15 H 3.216709 2.692956 3.485065 2.476802 0.000000 16 H 2.612916 3.216758 3.902672 3.065680 1.819592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166739 1.200670 -0.202681 2 6 0 1.166725 1.200682 -0.202664 3 1 0 1.314141 1.217057 -1.268049 4 1 0 -1.314165 1.217009 -1.268066 5 1 0 -1.320713 2.133606 0.306919 6 1 0 1.320703 2.133604 0.306962 7 6 0 -1.261645 -0.001808 0.469944 8 6 0 1.261645 -0.001805 0.469943 9 6 0 1.175367 -1.199149 -0.202018 10 6 0 -1.175354 -1.199161 -0.202000 11 1 0 -1.306448 -1.214623 -1.269768 12 1 0 -1.346471 -2.133356 0.300337 13 1 0 -1.116067 -0.000964 1.539008 14 1 0 1.116073 -0.000976 1.539008 15 1 0 1.346485 -2.133357 0.300295 16 1 0 1.306468 -1.214575 -1.269786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996988 3.6221397 2.3610447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3849347960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.580818558 A.U. after 12 cycles Convg = 0.4850D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007883232 -0.002799096 0.011239573 2 6 -0.007882985 -0.002798254 -0.011239059 3 1 -0.001135060 0.000747258 -0.000935782 4 1 -0.001134696 0.000748964 0.000936755 5 1 -0.000214219 -0.001055634 0.003232238 6 1 -0.000213523 -0.001055045 -0.003233449 7 6 0.015272816 -0.000243694 -0.023983591 8 6 0.015271776 -0.000244516 0.023984721 9 6 -0.006929126 0.002691471 -0.006327704 10 6 -0.006929889 0.002689822 0.006326590 11 1 -0.001280125 -0.000137787 0.000765883 12 1 -0.000578473 0.001124052 0.004793432 13 1 0.002747842 -0.000326483 -0.010471002 14 1 0.002747597 -0.000325993 0.010470789 15 1 -0.000578730 0.001124555 -0.004792411 16 1 -0.001279974 -0.000139619 -0.000766983 ------------------------------------------------------------------- Cartesian Forces: Max 0.023984721 RMS 0.007241599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012919665 RMS 0.004921398 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 --- -0.17560 0.00611 0.01559 0.01692 0.01977 Eigenvalues --- 0.02761 0.03731 0.04752 0.05567 0.05778 Eigenvalues --- 0.06052 0.06153 0.06680 0.07393 0.07436 Eigenvalues --- 0.07746 0.07774 0.07851 0.07893 0.08678 Eigenvalues --- 0.09084 0.09283 0.13631 0.15206 0.15259 Eigenvalues --- 0.15389 0.17926 0.32728 0.34435 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34489 0.34597 0.37953 0.38525 0.40384 Eigenvalues --- 0.40976 0.583241000.000001000.000001000.00000 Eigenvalues --- 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 0.61025 0.00238 0.00047 -0.20271 0.00238 R6 R7 R8 R9 R10 1 0.00047 -0.20271 0.17683 -0.00265 0.17683 R11 R12 R13 R14 R15 1 -0.00264 0.00193 0.00037 0.00037 0.00193 R16 A1 A2 A3 A4 1 -0.52503 -0.00704 -0.00078 -0.10928 0.00165 A5 A6 A7 A8 A9 1 0.02312 0.02247 -0.00707 -0.00077 -0.10926 A10 A11 A12 A13 A14 1 0.00165 0.02312 0.02246 0.01532 -0.01884 A15 A16 A17 A18 A19 1 0.00430 0.01531 -0.01884 0.00430 -0.01899 A20 A21 A22 A23 A24 1 -0.02545 -0.00219 -0.02545 -0.01899 -0.00219 A25 A26 A27 A28 A29 1 0.09949 0.00734 0.01033 0.09947 0.01036 A30 D1 D2 D3 D4 1 0.00733 0.00000 -0.00013 -0.00066 0.00014 D5 D6 D7 D8 D9 1 0.00000 -0.00053 0.00066 0.00053 0.00000 D10 D11 D12 D13 D14 1 0.05197 0.05540 -0.01550 -0.01207 0.11723 D15 D16 D17 D18 D19 1 0.12065 -0.05200 -0.05542 0.01549 0.01207 D20 D21 D22 D23 D24 1 -0.11723 -0.12065 -0.00038 0.13345 0.00013 D25 D26 D27 D28 D29 1 0.13397 -0.13345 0.00039 -0.13396 -0.00013 D30 D31 D32 D33 D34 1 0.06530 0.06581 -0.06527 -0.06578 0.00000 D35 D36 D37 D38 D39 1 -0.00666 -0.00476 0.00476 -0.00190 0.00000 D40 D41 D42 1 0.00666 0.00000 0.00190 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57701 0.61025 -0.00216 -0.17560 2 R2 -0.00307 0.00238 0.00000 0.00611 3 R3 -0.00416 0.00047 -0.02231 0.01559 4 R4 -0.05436 -0.20271 0.00000 0.01692 5 R5 -0.00307 0.00238 0.00000 0.01977 6 R6 -0.00416 0.00047 -0.01456 0.02761 7 R7 -0.05436 -0.20271 0.00000 0.03731 8 R8 0.05402 0.17683 0.00000 0.04752 9 R9 -0.00005 -0.00265 0.00023 0.05567 10 R10 0.05403 0.17683 0.00000 0.05778 11 R11 -0.00005 -0.00264 -0.01159 0.06052 12 R12 0.00401 0.00193 0.00000 0.06153 13 R13 0.00293 0.00037 -0.00096 0.06680 14 R14 0.00293 0.00037 -0.00710 0.07393 15 R15 0.00400 0.00193 -0.00001 0.07436 16 R16 -0.57796 -0.52503 0.00000 0.07746 17 A1 -0.00380 -0.00704 0.00000 0.07774 18 A2 -0.03876 -0.00078 0.00082 0.07851 19 A3 -0.10924 -0.10928 -0.00043 0.07893 20 A4 0.01962 0.00165 -0.00065 0.08678 21 A5 0.01266 0.02312 0.00583 0.09084 22 A6 0.02844 0.02247 0.00000 0.09283 23 A7 -0.00383 -0.00707 0.00000 0.13631 24 A8 -0.03874 -0.00077 0.00003 0.15206 25 A9 -0.10923 -0.10926 0.00474 0.15259 26 A10 0.01963 0.00165 -0.00916 0.15389 27 A11 0.01266 0.02312 0.00000 0.17926 28 A12 0.02844 0.02246 0.00471 0.32728 29 A13 -0.00017 0.01532 0.00023 0.34435 30 A14 0.00946 -0.01884 0.00001 0.34437 31 A15 -0.00945 0.00430 0.00001 0.34437 32 A16 -0.00017 0.01531 -0.00064 0.34438 33 A17 0.00946 -0.01884 0.00001 0.34441 34 A18 -0.00945 0.00430 -0.00001 0.34441 35 A19 -0.02917 -0.01899 0.00010 0.34442 36 A20 -0.01124 -0.02545 -0.00375 0.34489 37 A21 -0.01907 -0.00219 0.00000 0.34597 38 A22 -0.01123 -0.02545 -0.00251 0.37953 39 A23 -0.02917 -0.01899 0.00000 0.38525 40 A24 -0.01908 -0.00219 0.00000 0.40384 41 A25 0.11022 0.09949 0.00120 0.40976 42 A26 0.03785 0.00734 0.03233 0.58324 43 A27 0.00251 0.01033 0.000001000.00000 44 A28 0.11020 0.09947 0.000001000.00000 45 A29 0.00253 0.01036 0.000001000.00000 46 A30 0.03783 0.00733 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01043 -0.00013 0.000001000.00000 49 D3 0.00950 -0.00066 0.000001000.00000 50 D4 -0.01044 0.00014 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00093 -0.00053 0.000001000.00000 53 D7 -0.00950 0.00066 0.000001000.00000 54 D8 0.00094 0.00053 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.06246 0.05197 0.000001000.00000 57 D11 0.06024 0.05540 0.000001000.00000 58 D12 -0.00312 -0.01550 0.000001000.00000 59 D13 -0.00534 -0.01207 0.000001000.00000 60 D14 0.17146 0.11723 0.000001000.00000 61 D15 0.16924 0.12065 0.000001000.00000 62 D16 -0.06248 -0.05200 0.000001000.00000 63 D17 -0.06028 -0.05542 0.000001000.00000 64 D18 0.00312 0.01549 0.000001000.00000 65 D19 0.00532 0.01207 0.000001000.00000 66 D20 -0.17145 -0.11723 0.000001000.00000 67 D21 -0.16925 -0.12065 0.000001000.00000 68 D22 -0.00442 -0.00038 0.000001000.00000 69 D23 0.16987 0.13345 0.000001000.00000 70 D24 -0.00544 0.00013 0.000001000.00000 71 D25 0.16886 0.13397 0.000001000.00000 72 D26 -0.16988 -0.13345 0.000001000.00000 73 D27 0.00442 0.00039 0.000001000.00000 74 D28 -0.16885 -0.13396 0.000001000.00000 75 D29 0.00545 -0.00013 0.000001000.00000 76 D30 0.06076 0.06530 0.000001000.00000 77 D31 0.05974 0.06581 0.000001000.00000 78 D32 -0.06073 -0.06527 0.000001000.00000 79 D33 -0.05970 -0.06578 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00859 -0.00666 0.000001000.00000 82 D36 -0.00217 -0.00476 0.000001000.00000 83 D37 0.00217 0.00476 0.000001000.00000 84 D38 0.01076 -0.00190 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00859 0.00666 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01076 0.00190 0.000001000.00000 RFO step: Lambda0=2.664597468D-05 Lambda=-2.23034647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.04371867 RMS(Int)= 0.00101875 Iteration 2 RMS(Cart)= 0.00154340 RMS(Int)= 0.00020931 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00020930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40961 0.00237 0.00000 -0.09206 -0.09200 4.31761 R2 2.03270 -0.00128 0.00000 -0.00137 -0.00137 2.03133 R3 2.02982 -0.00132 0.00000 -0.00117 -0.00117 2.02865 R4 2.60987 -0.00634 0.00000 -0.00307 -0.00306 2.60680 R5 2.03270 -0.00128 0.00000 -0.00137 -0.00137 2.03133 R6 2.02983 -0.00132 0.00000 -0.00117 -0.00117 2.02865 R7 2.60987 -0.00634 0.00000 -0.00307 -0.00306 2.60680 R8 2.59974 -0.00610 0.00000 0.00425 0.00425 2.60398 R9 2.03888 -0.00415 0.00000 -0.00090 -0.00090 2.03798 R10 2.59974 -0.00610 0.00000 0.00425 0.00425 2.60398 R11 2.03888 -0.00415 0.00000 -0.00090 -0.00090 2.03798 R12 2.03033 -0.00141 0.00000 -0.00146 -0.00146 2.02887 R13 2.03315 -0.00135 0.00000 -0.00163 -0.00163 2.03152 R14 2.03315 -0.00135 0.00000 -0.00163 -0.00163 2.03152 R15 2.03033 -0.00141 0.00000 -0.00146 -0.00146 2.02887 R16 4.44222 0.00479 0.00000 -0.12164 -0.12170 4.32052 A1 1.70829 -0.00913 0.00000 -0.04463 -0.04460 1.66369 A2 1.71463 0.00193 0.00000 0.00144 0.00137 1.71600 A3 1.63957 0.00690 0.00000 0.03906 0.03886 1.67843 A4 2.02312 0.00080 0.00000 -0.00026 -0.00051 2.02261 A5 2.07851 0.00008 0.00000 0.00163 0.00215 2.08067 A6 2.11217 -0.00092 0.00000 -0.00046 -0.00071 2.11146 A7 1.70827 -0.00913 0.00000 -0.04462 -0.04460 1.66367 A8 1.71465 0.00193 0.00000 0.00144 0.00137 1.71602 A9 1.63958 0.00690 0.00000 0.03906 0.03886 1.67843 A10 2.02311 0.00080 0.00000 -0.00026 -0.00051 2.02261 A11 2.07853 0.00008 0.00000 0.00163 0.00215 2.08068 A12 2.11215 -0.00092 0.00000 -0.00045 -0.00071 2.11144 A13 2.11251 0.00646 0.00000 -0.00105 -0.00126 2.11124 A14 2.06306 -0.00379 0.00000 -0.00259 -0.00275 2.06031 A15 2.06710 -0.00394 0.00000 -0.00497 -0.00509 2.06202 A16 2.11251 0.00646 0.00000 -0.00105 -0.00126 2.11124 A17 2.06306 -0.00379 0.00000 -0.00259 -0.00275 2.06031 A18 2.06711 -0.00394 0.00000 -0.00497 -0.00509 2.06202 A19 2.11580 -0.00082 0.00000 -0.00221 -0.00242 2.11338 A20 2.08242 -0.00005 0.00000 -0.00103 -0.00048 2.08194 A21 2.01764 0.00116 0.00000 0.00216 0.00185 2.01949 A22 2.08243 -0.00005 0.00000 -0.00104 -0.00048 2.08195 A23 2.11579 -0.00082 0.00000 -0.00221 -0.00242 2.11337 A24 2.01763 0.00116 0.00000 0.00216 0.00185 2.01948 A25 1.63355 0.00643 0.00000 0.04472 0.04443 1.67798 A26 1.73074 0.00140 0.00000 -0.00296 -0.00291 1.72782 A27 1.69296 -0.00900 0.00000 -0.04120 -0.04118 1.65178 A28 1.63356 0.00643 0.00000 0.04472 0.04443 1.67799 A29 1.69294 -0.00900 0.00000 -0.04119 -0.04117 1.65177 A30 1.73075 0.00140 0.00000 -0.00296 -0.00292 1.72784 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.05543 -0.00088 0.00000 -0.01050 -0.01025 2.04518 D3 -2.09612 -0.00001 0.00000 -0.00234 -0.00184 -2.09796 D4 -2.05538 0.00088 0.00000 0.01049 0.01024 -2.04514 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D6 2.13166 0.00087 0.00000 0.00815 0.00841 2.14006 D7 2.09617 0.00001 0.00000 0.00234 0.00183 2.09800 D8 -2.13161 -0.00087 0.00000 -0.00815 -0.00841 -2.14003 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -1.45572 0.01269 0.00000 0.07638 0.07642 -1.37931 D11 1.37921 0.00728 0.00000 0.04379 0.04376 1.42297 D12 0.31188 0.00614 0.00000 0.04767 0.04771 0.35959 D13 -3.13637 0.00073 0.00000 0.01508 0.01506 -3.12132 D14 3.04604 0.00624 0.00000 0.05018 0.05022 3.09626 D15 -0.40221 0.00084 0.00000 0.01758 0.01757 -0.38465 D16 1.45571 -0.01269 0.00000 -0.07639 -0.07642 1.37929 D17 -1.37923 -0.00728 0.00000 -0.04379 -0.04376 -1.42299 D18 -0.31188 -0.00614 0.00000 -0.04768 -0.04772 -0.35959 D19 3.13637 -0.00073 0.00000 -0.01509 -0.01506 3.12131 D20 -3.04603 -0.00625 0.00000 -0.05018 -0.05023 -3.09626 D21 0.40222 -0.00084 0.00000 -0.01759 -0.01757 0.38465 D22 -0.29467 -0.00623 0.00000 -0.05130 -0.05131 -0.34598 D23 -3.03340 -0.00733 0.00000 -0.04868 -0.04876 -3.08215 D24 -3.12891 -0.00084 0.00000 -0.01904 -0.01903 3.13525 D25 0.41555 -0.00194 0.00000 -0.01643 -0.01648 0.39908 D26 3.03340 0.00733 0.00000 0.04868 0.04875 3.08216 D27 0.29468 0.00623 0.00000 0.05129 0.05131 0.34598 D28 -0.41554 0.00194 0.00000 0.01642 0.01647 -0.39907 D29 3.12892 0.00084 0.00000 0.01903 0.01902 -3.13524 D30 1.45233 -0.01292 0.00000 -0.07319 -0.07329 1.37905 D31 -1.38191 -0.00753 0.00000 -0.04093 -0.04100 -1.42291 D32 -1.45234 0.01292 0.00000 0.07319 0.07329 -1.37906 D33 1.38190 0.00753 0.00000 0.04093 0.04100 1.42290 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.09668 -0.00020 0.00000 0.00099 0.00045 2.09714 D36 -2.13682 -0.00089 0.00000 -0.00754 -0.00777 -2.14459 D37 2.13686 0.00089 0.00000 0.00753 0.00777 2.14462 D38 -2.04966 0.00069 0.00000 0.00853 0.00822 -2.04144 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.09664 0.00020 0.00000 -0.00100 -0.00046 -2.09710 D41 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D42 2.04972 -0.00070 0.00000 -0.00854 -0.00823 2.04149 Item Value Threshold Converged? Maximum Force 0.012920 0.000450 NO RMS Force 0.004921 0.000300 NO Maximum Displacement 0.169353 0.001800 NO RMS Displacement 0.043649 0.001200 NO Predicted change in Energy=-8.641259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071208 -0.015058 -0.368343 2 6 0 -0.071265 -0.015018 1.916439 3 1 0 0.998380 -0.052465 2.016156 4 1 0 0.998439 -0.052537 -0.468023 5 1 0 -0.523013 0.946281 -0.523703 6 1 0 -0.523099 0.946313 2.071760 7 6 0 -0.802269 -1.175446 -0.516528 8 6 0 -0.802315 -1.175412 2.064636 9 6 0 -0.209472 -2.410567 1.917244 10 6 0 -0.209448 -2.410604 -0.369076 11 1 0 0.858736 -2.494998 -0.456013 12 1 0 -0.763269 -3.314915 -0.536977 13 1 0 -1.875559 -1.112919 -0.431651 14 1 0 -1.875603 -1.112900 1.979724 15 1 0 -0.763278 -3.314885 2.085150 16 1 0 0.858711 -2.494929 2.004221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.284781 0.000000 3 H 2.613666 1.074935 0.000000 4 H 1.074935 2.613682 2.484180 0.000000 5 H 1.073516 2.661290 3.124582 1.820866 0.000000 6 H 2.661304 1.073516 1.820865 3.124625 2.595463 7 C 1.379460 2.792899 3.304226 2.122693 2.140037 8 C 2.792906 1.379460 2.122701 3.304229 3.358435 9 C 3.313833 2.399532 2.651289 3.564948 4.162325 10 C 2.399532 3.313835 3.564968 2.651276 3.375042 11 H 2.650016 3.555802 3.478086 2.446482 3.708936 12 H 3.375862 4.169825 4.501719 3.708299 4.267984 13 H 2.113052 3.158226 3.921205 3.063592 2.465392 14 H 3.158246 2.113052 3.063597 3.921219 3.512388 15 H 4.169826 3.375866 3.708313 4.501695 5.002137 16 H 3.555780 2.650004 2.446483 3.478045 4.487927 6 7 8 9 10 6 H 0.000000 7 C 3.358427 0.000000 8 C 2.140030 2.581164 0.000000 9 C 3.375038 2.792880 1.377968 0.000000 10 C 4.162325 1.377968 2.792874 2.286320 0.000000 11 H 4.487953 2.122220 3.294551 2.603948 1.075033 12 H 5.002126 2.139922 3.368589 2.673525 1.073632 13 H 3.512358 1.078455 2.717942 3.158645 2.112777 14 H 2.465380 2.717946 1.078455 2.112778 3.158634 15 H 4.267983 3.368598 2.139928 1.073632 2.673514 16 H 3.708923 3.294551 2.122212 1.075034 2.603961 11 12 13 14 15 11 H 0.000000 12 H 1.819263 0.000000 13 H 3.063838 2.469224 0.000000 14 H 3.914028 3.524194 2.411375 0.000000 15 H 3.124204 2.622127 3.524218 2.469234 0.000000 16 H 2.460234 3.124241 3.914033 3.063833 1.819265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142388 1.199886 -0.199708 2 6 0 1.142393 1.199884 -0.199692 3 1 0 1.242090 1.223684 -1.269730 4 1 0 -1.242089 1.223659 -1.269746 5 1 0 -1.297723 2.133808 0.306353 6 1 0 1.297740 2.133792 0.306391 7 6 0 -1.290582 -0.000419 0.463779 8 6 0 1.290582 -0.000432 0.463778 9 6 0 1.143157 -1.199648 -0.198747 10 6 0 -1.143163 -1.199645 -0.198730 11 1 0 -1.230120 -1.222794 -1.269991 12 1 0 -1.311070 -2.134153 0.302457 13 1 0 -1.205684 0.000607 1.538887 14 1 0 1.205691 0.000582 1.538886 15 1 0 1.311057 -2.134169 0.302418 16 1 0 1.230114 -1.222769 -1.270008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046463 3.6804073 2.3828344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0467782959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.589441571 A.U. after 12 cycles Convg = 0.4239D-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 -0.007042868 -0.002407350 0.009219070 2 6 -0.007042618 -0.002406938 -0.009218807 3 1 -0.000734948 0.000670292 0.000248816 4 1 -0.000734742 0.000671434 -0.000248160 5 1 -0.000298187 -0.000698975 0.001860230 6 1 -0.000297666 -0.000698592 -0.001861086 7 6 0.013258554 -0.000034229 -0.016982306 8 6 0.013257909 -0.000034573 0.016983196 9 6 -0.006122197 0.002252734 -0.008251716 10 6 -0.006122720 0.002251886 0.008250920 11 1 -0.000850355 -0.000314924 -0.000803787 12 1 -0.000545620 0.000787092 0.002643880 13 1 0.002335961 -0.000254713 -0.008547613 14 1 0.002335713 -0.000254459 0.008547456 15 1 -0.000545858 0.000787426 -0.002643151 16 1 -0.000850358 -0.000316111 0.000803059 ------------------------------------------------------------------- Cartesian Forces: Max 0.016983196 RMS 0.005803257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009678064 RMS 0.003637464 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 --- -0.17571 0.00604 0.01630 0.01661 0.01989 Eigenvalues --- 0.02741 0.03826 0.04953 0.05441 0.05794 Eigenvalues --- 0.06228 0.06364 0.06702 0.07195 0.07215 Eigenvalues --- 0.07819 0.07890 0.07902 0.07947 0.08917 Eigenvalues --- 0.08987 0.09245 0.14161 0.15067 0.15112 Eigenvalues --- 0.15337 0.18220 0.32655 0.34435 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34490 0.34597 0.37964 0.38504 0.40386 Eigenvalues --- 0.40919 0.579901000.000001000.000001000.00000 Eigenvalues --- 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 0.60878 0.00236 0.00046 -0.20239 0.00236 R6 R7 R8 R9 R10 1 0.00046 -0.20239 0.17654 -0.00267 0.17653 R11 R12 R13 R14 R15 1 -0.00266 0.00191 0.00035 0.00035 0.00191 R16 A1 A2 A3 A4 1 -0.53272 -0.00844 -0.00197 -0.10594 0.00143 A5 A6 A7 A8 A9 1 0.02176 0.02341 -0.00847 -0.00196 -0.10592 A10 A11 A12 A13 A14 1 0.00143 0.02177 0.02341 0.01491 -0.01873 A15 A16 A17 A18 A19 1 0.00427 0.01491 -0.01873 0.00427 -0.02019 A20 A21 A22 A23 A24 1 -0.02456 -0.00212 -0.02456 -0.02019 -0.00213 A25 A26 A27 A28 A29 1 0.09873 0.00936 0.00885 0.09871 0.00888 A30 D1 D2 D3 D4 1 0.00935 0.00000 -0.00068 -0.00261 0.00068 D5 D6 D7 D8 D9 1 0.00000 -0.00193 0.00261 0.00193 0.00000 D10 D11 D12 D13 D14 1 0.05368 0.05578 -0.01372 -0.01161 0.11822 D15 D16 D17 D18 D19 1 0.12032 -0.05371 -0.05581 0.01371 0.01161 D20 D21 D22 D23 D24 1 -0.11822 -0.12032 -0.00312 0.13008 -0.00089 D25 D26 D27 D28 D29 1 0.13231 -0.13007 0.00312 -0.13230 0.00090 D30 D31 D32 D33 D34 1 0.06007 0.06230 -0.06004 -0.06227 0.00000 D35 D36 D37 D38 D39 1 -0.00804 -0.00667 0.00667 -0.00136 0.00000 D40 D41 D42 1 0.00804 0.00000 0.00137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57892 0.60878 -0.00012 -0.17571 2 R2 -0.00296 0.00236 0.00000 0.00604 3 R3 -0.00404 0.00046 0.00000 0.01630 4 R4 -0.05400 -0.20239 -0.01796 0.01661 5 R5 -0.00296 0.00236 0.00000 0.01989 6 R6 -0.00404 0.00046 -0.01085 0.02741 7 R7 -0.05400 -0.20239 0.00000 0.03826 8 R8 0.05420 0.17654 0.00000 0.04953 9 R9 0.00003 -0.00267 0.00007 0.05441 10 R10 0.05420 0.17653 0.00000 0.05794 11 R11 0.00003 -0.00266 0.00000 0.06228 12 R12 0.00413 0.00191 -0.00783 0.06364 13 R13 0.00304 0.00035 0.00265 0.06702 14 R14 0.00304 0.00035 -0.00003 0.07195 15 R15 0.00413 0.00191 0.00628 0.07215 16 R16 -0.57809 -0.53272 0.00000 0.07819 17 A1 -0.00227 -0.00844 -0.00002 0.07890 18 A2 -0.03896 -0.00197 0.00000 0.07902 19 A3 -0.10985 -0.10594 -0.00139 0.07947 20 A4 0.01852 0.00143 0.00016 0.08917 21 A5 0.01102 0.02176 0.00000 0.08987 22 A6 0.03064 0.02341 0.00393 0.09245 23 A7 -0.00230 -0.00847 0.00000 0.14161 24 A8 -0.03894 -0.00196 0.00001 0.15067 25 A9 -0.10983 -0.10592 0.00213 0.15112 26 A10 0.01853 0.00143 -0.00680 0.15337 27 A11 0.01101 0.02177 0.00000 0.18220 28 A12 0.03064 0.02341 0.00330 0.32655 29 A13 0.00014 0.01491 0.00007 0.34435 30 A14 0.00905 -0.01873 0.00000 0.34437 31 A15 -0.00906 0.00427 0.00000 0.34437 32 A16 0.00014 0.01491 -0.00032 0.34438 33 A17 0.00905 -0.01873 0.00000 0.34441 34 A18 -0.00906 0.00427 0.00000 0.34441 35 A19 -0.03154 -0.02019 0.00004 0.34442 36 A20 -0.01027 -0.02456 -0.00218 0.34490 37 A21 -0.01836 -0.00212 0.00000 0.34597 38 A22 -0.01026 -0.02456 -0.00177 0.37964 39 A23 -0.03154 -0.02019 0.00000 0.38504 40 A24 -0.01837 -0.00213 0.00000 0.40386 41 A25 0.10902 0.09873 0.00084 0.40919 42 A26 0.03894 0.00936 0.02299 0.57990 43 A27 0.00312 0.00885 0.000001000.00000 44 A28 0.10900 0.09871 0.000001000.00000 45 A29 0.00315 0.00888 0.000001000.00000 46 A30 0.03892 0.00935 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01152 -0.00068 0.000001000.00000 49 D3 0.00792 -0.00261 0.000001000.00000 50 D4 -0.01153 0.00068 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00360 -0.00193 0.000001000.00000 53 D7 -0.00792 0.00261 0.000001000.00000 54 D8 0.00361 0.00193 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.06009 0.05368 0.000001000.00000 57 D11 0.05881 0.05578 0.000001000.00000 58 D12 -0.00462 -0.01372 0.000001000.00000 59 D13 -0.00589 -0.01161 0.000001000.00000 60 D14 0.16946 0.11822 0.000001000.00000 61 D15 0.16819 0.12032 0.000001000.00000 62 D16 -0.06011 -0.05371 0.000001000.00000 63 D17 -0.05885 -0.05581 0.000001000.00000 64 D18 0.00462 0.01371 0.000001000.00000 65 D19 0.00588 0.01161 0.000001000.00000 66 D20 -0.16946 -0.11822 0.000001000.00000 67 D21 -0.16820 -0.12032 0.000001000.00000 68 D22 -0.00379 -0.00312 0.000001000.00000 69 D23 0.17065 0.13008 0.000001000.00000 70 D24 -0.00593 -0.00089 0.000001000.00000 71 D25 0.16851 0.13231 0.000001000.00000 72 D26 -0.17065 -0.13007 0.000001000.00000 73 D27 0.00379 0.00312 0.000001000.00000 74 D28 -0.16850 -0.13230 0.000001000.00000 75 D29 0.00595 0.00090 0.000001000.00000 76 D30 0.06155 0.06007 0.000001000.00000 77 D31 0.05941 0.06230 0.000001000.00000 78 D32 -0.06153 -0.06004 0.000001000.00000 79 D33 -0.05937 -0.06227 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00714 -0.00804 0.000001000.00000 82 D36 -0.00436 -0.00667 0.000001000.00000 83 D37 0.00435 0.00667 0.000001000.00000 84 D38 0.01150 -0.00136 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00714 0.00804 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01149 0.00137 0.000001000.00000 RFO step: Lambda0=8.726643654D-08 Lambda=-1.55056138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.04041218 RMS(Int)= 0.00098364 Iteration 2 RMS(Cart)= 0.00150538 RMS(Int)= 0.00018396 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00018396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31761 0.00214 0.00000 -0.09435 -0.09432 4.22329 R2 2.03133 -0.00073 0.00000 -0.00082 -0.00082 2.03052 R3 2.02865 -0.00077 0.00000 -0.00073 -0.00073 2.02792 R4 2.60680 -0.00494 0.00000 -0.00246 -0.00246 2.60434 R5 2.03133 -0.00073 0.00000 -0.00082 -0.00082 2.03052 R6 2.02865 -0.00077 0.00000 -0.00073 -0.00073 2.02792 R7 2.60680 -0.00493 0.00000 -0.00246 -0.00246 2.60434 R8 2.60398 -0.00433 0.00000 0.00182 0.00182 2.60580 R9 2.03798 -0.00301 0.00000 -0.00040 -0.00040 2.03759 R10 2.60398 -0.00433 0.00000 0.00182 0.00182 2.60580 R11 2.03798 -0.00301 0.00000 -0.00040 -0.00040 2.03759 R12 2.02887 -0.00080 0.00000 -0.00086 -0.00086 2.02802 R13 2.03152 -0.00076 0.00000 -0.00094 -0.00094 2.03058 R14 2.03152 -0.00076 0.00000 -0.00094 -0.00094 2.03058 R15 2.02887 -0.00079 0.00000 -0.00086 -0.00086 2.02802 R16 4.32052 0.00247 0.00000 -0.11355 -0.11359 4.20693 A1 1.66369 -0.00635 0.00000 -0.03662 -0.03654 1.62715 A2 1.71600 0.00195 0.00000 0.00780 0.00776 1.72376 A3 1.67843 0.00482 0.00000 0.03951 0.03929 1.71772 A4 2.02261 0.00043 0.00000 -0.00212 -0.00217 2.02043 A5 2.08067 0.00011 0.00000 -0.00019 0.00022 2.08089 A6 2.11146 -0.00082 0.00000 -0.00266 -0.00310 2.10835 A7 1.66367 -0.00635 0.00000 -0.03661 -0.03653 1.62714 A8 1.71602 0.00195 0.00000 0.00780 0.00776 1.72378 A9 1.67843 0.00482 0.00000 0.03951 0.03929 1.71772 A10 2.02261 0.00043 0.00000 -0.00212 -0.00217 2.02043 A11 2.08068 0.00011 0.00000 -0.00020 0.00022 2.08090 A12 2.11144 -0.00082 0.00000 -0.00266 -0.00310 2.10834 A13 2.11124 0.00428 0.00000 -0.00516 -0.00534 2.10590 A14 2.06031 -0.00261 0.00000 -0.00059 -0.00070 2.05961 A15 2.06202 -0.00268 0.00000 -0.00261 -0.00270 2.05931 A16 2.11124 0.00428 0.00000 -0.00516 -0.00534 2.10590 A17 2.06031 -0.00261 0.00000 -0.00059 -0.00070 2.05961 A18 2.06202 -0.00268 0.00000 -0.00261 -0.00270 2.05931 A19 2.11338 -0.00081 0.00000 -0.00430 -0.00470 2.10868 A20 2.08194 -0.00004 0.00000 -0.00232 -0.00199 2.07995 A21 2.01949 0.00062 0.00000 -0.00085 -0.00096 2.01853 A22 2.08195 -0.00004 0.00000 -0.00232 -0.00199 2.07996 A23 2.11337 -0.00080 0.00000 -0.00430 -0.00470 2.10867 A24 2.01948 0.00062 0.00000 -0.00084 -0.00096 2.01853 A25 1.67798 0.00473 0.00000 0.04308 0.04283 1.72081 A26 1.72782 0.00158 0.00000 0.00357 0.00362 1.73145 A27 1.65178 -0.00602 0.00000 -0.02970 -0.02962 1.62216 A28 1.67799 0.00473 0.00000 0.04308 0.04282 1.72081 A29 1.65177 -0.00602 0.00000 -0.02969 -0.02961 1.62216 A30 1.72784 0.00158 0.00000 0.00357 0.00362 1.73146 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 2.04518 -0.00055 0.00000 -0.00855 -0.00853 2.03665 D3 -2.09796 0.00020 0.00000 0.00002 0.00045 -2.09751 D4 -2.04514 0.00055 0.00000 0.00854 0.00852 -2.03661 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 2.14006 0.00075 0.00000 0.00856 0.00898 2.14904 D7 2.09800 -0.00020 0.00000 -0.00002 -0.00046 2.09754 D8 -2.14003 -0.00075 0.00000 -0.00857 -0.00898 -2.14901 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -1.37931 0.00963 0.00000 0.07499 0.07500 -1.30430 D11 1.42297 0.00576 0.00000 0.04688 0.04685 1.46982 D12 0.35959 0.00508 0.00000 0.05546 0.05548 0.41508 D13 -3.12132 0.00121 0.00000 0.02735 0.02733 -3.09399 D14 3.09626 0.00441 0.00000 0.04092 0.04099 3.13725 D15 -0.38465 0.00054 0.00000 0.01282 0.01283 -0.37182 D16 1.37929 -0.00963 0.00000 -0.07499 -0.07500 1.30429 D17 -1.42299 -0.00576 0.00000 -0.04688 -0.04685 -1.46984 D18 -0.35959 -0.00509 0.00000 -0.05547 -0.05549 -0.41508 D19 3.12131 -0.00121 0.00000 -0.02736 -0.02733 3.09398 D20 -3.09626 -0.00441 0.00000 -0.04093 -0.04099 -3.13725 D21 0.38465 -0.00054 0.00000 -0.01282 -0.01284 0.37181 D22 -0.34598 -0.00543 0.00000 -0.06318 -0.06317 -0.40915 D23 -3.08215 -0.00493 0.00000 -0.04187 -0.04196 -3.12411 D24 3.13525 -0.00157 0.00000 -0.03543 -0.03540 3.09985 D25 0.39908 -0.00107 0.00000 -0.01412 -0.01418 0.38489 D26 3.08216 0.00493 0.00000 0.04186 0.04195 3.12411 D27 0.34598 0.00543 0.00000 0.06317 0.06316 0.40915 D28 -0.39907 0.00107 0.00000 0.01411 0.01418 -0.38489 D29 -3.13524 0.00157 0.00000 0.03542 0.03539 -3.09985 D30 1.37905 -0.00968 0.00000 -0.07300 -0.07306 1.30599 D31 -1.42291 -0.00582 0.00000 -0.04525 -0.04529 -1.46819 D32 -1.37906 0.00968 0.00000 0.07300 0.07306 -1.30600 D33 1.42290 0.00582 0.00000 0.04525 0.04528 1.46819 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.09714 -0.00034 0.00000 -0.00072 -0.00111 2.09603 D36 -2.14459 -0.00075 0.00000 -0.00748 -0.00783 -2.15242 D37 2.14462 0.00075 0.00000 0.00747 0.00782 2.15245 D38 -2.04144 0.00041 0.00000 0.00675 0.00672 -2.03472 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.09710 0.00034 0.00000 0.00071 0.00110 -2.09600 D41 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D42 2.04149 -0.00041 0.00000 -0.00676 -0.00673 2.03476 Item Value Threshold Converged? Maximum Force 0.009678 0.000450 NO RMS Force 0.003637 0.000300 NO Maximum Displacement 0.175186 0.001800 NO RMS Displacement 0.040333 0.001200 NO Predicted change in Energy=-6.320478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075250 -0.016959 -0.343386 2 6 0 -0.075303 -0.016920 1.891484 3 1 0 0.997055 -0.047595 1.952016 4 1 0 0.997110 -0.047659 -0.403877 5 1 0 -0.524325 0.943869 -0.506929 6 1 0 -0.524404 0.943904 2.054983 7 6 0 -0.794034 -1.175394 -0.545136 8 6 0 -0.794080 -1.175357 2.093245 9 6 0 -0.212578 -2.408581 1.887190 10 6 0 -0.212553 -2.408618 -0.339023 11 1 0 0.856727 -2.499318 -0.394172 12 1 0 -0.764967 -3.312545 -0.510690 13 1 0 -1.870303 -1.113571 -0.524356 14 1 0 -1.870350 -1.113545 2.072428 15 1 0 -0.764981 -3.312513 2.058865 16 1 0 0.856702 -2.499257 1.942375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234870 0.000000 3 H 2.533703 1.074503 0.000000 4 H 1.074503 2.533712 2.355894 0.000000 5 H 1.073129 2.622426 3.056797 1.818931 0.000000 6 H 2.622436 1.073129 1.818930 3.056827 2.561912 7 C 1.378160 2.792088 3.273484 2.121305 2.136698 8 C 2.792091 1.378160 2.121310 3.273482 3.365232 9 C 3.273252 2.395601 2.653614 3.505180 4.131332 10 C 2.395601 3.273258 3.505202 2.653605 3.371136 11 H 2.652030 3.500744 3.396357 2.455694 3.711543 12 H 3.371140 4.136087 4.453037 3.711577 4.263212 13 H 2.111285 3.203271 3.935792 3.061493 2.458662 14 H 3.203286 2.111284 3.061496 3.935801 3.563399 15 H 4.136087 3.371143 3.711586 4.453014 4.975741 16 H 3.500720 2.652021 2.455694 3.396314 4.445384 6 7 8 9 10 6 H 0.000000 7 C 3.365226 0.000000 8 C 2.136693 2.638381 0.000000 9 C 3.371134 2.788377 1.378928 0.000000 10 C 4.131334 1.378928 2.788375 2.226213 0.000000 11 H 4.445409 2.121456 3.265774 2.521163 1.074536 12 H 4.975731 2.137626 3.368812 2.621471 1.073180 13 H 3.563374 1.078244 2.830884 3.200102 2.111784 14 H 2.458652 2.830888 1.078244 2.111785 3.200094 15 H 4.263212 3.368819 2.137630 1.073180 2.621463 16 H 3.711534 3.265769 2.121451 1.074536 2.521170 11 12 13 14 15 11 H 0.000000 12 H 1.817912 0.000000 13 H 3.061688 2.461187 0.000000 14 H 3.929559 3.567908 2.596784 0.000000 15 H 3.051002 2.569554 3.567928 2.461196 0.000000 16 H 2.336547 3.051028 3.929559 3.061686 1.817914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117426 -1.197681 -0.195783 2 6 0 -1.117445 -1.197666 -0.195769 3 1 0 -1.177958 -1.228173 -1.268133 4 1 0 1.177936 -1.228166 -1.268147 5 1 0 1.280937 -2.131349 0.307341 6 1 0 -1.280974 -2.131321 0.307372 7 6 0 1.319190 -0.000158 0.455796 8 6 0 -1.319191 -0.000132 0.455795 9 6 0 -1.113096 1.197931 -0.195062 10 6 0 1.113117 1.197916 -0.195047 11 1 0 1.168287 1.227510 -1.267758 12 1 0 1.284795 2.131861 0.304940 13 1 0 1.298389 -0.000524 1.533839 14 1 0 -1.298395 -0.000488 1.533838 15 1 0 -1.284760 2.131888 0.304907 16 1 0 -1.168261 1.227502 -1.267773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5254813 3.7307369 2.4029953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7663032750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.595709874 A.U. after 14 cycles Convg = 0.1499D-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 -0.005927375 -0.000883142 0.006474527 2 6 -0.005927162 -0.000882917 -0.006474506 3 1 -0.000520489 0.000616835 0.001248308 4 1 -0.000520344 0.000617536 -0.001247976 5 1 -0.000202778 -0.000244618 0.000868443 6 1 -0.000202426 -0.000244338 -0.000868961 7 6 0.010374129 0.000443181 -0.010535210 8 6 0.010373793 0.000442931 0.010535841 9 6 -0.005063885 0.000394042 -0.007989028 10 6 -0.005064231 0.000393661 0.007988561 11 1 -0.000585753 -0.000479701 -0.001897014 12 1 -0.000342800 0.000302831 0.001100001 13 1 0.002269191 -0.000149528 -0.006817253 14 1 0.002268932 -0.000149467 0.006817162 15 1 -0.000342992 0.000303102 -0.001099549 16 1 -0.000585807 -0.000480407 0.001896654 ------------------------------------------------------------------- Cartesian Forces: Max 0.010535841 RMS 0.004313572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006707329 RMS 0.002529261 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 --- -0.17577 0.00598 0.01561 0.01644 0.02001 Eigenvalues --- 0.02776 0.03932 0.05112 0.05287 0.05880 Eigenvalues --- 0.06289 0.06479 0.06729 0.06940 0.07119 Eigenvalues --- 0.07896 0.07974 0.08025 0.08042 0.08745 Eigenvalues --- 0.09195 0.09427 0.14721 0.14934 0.14968 Eigenvalues --- 0.15384 0.18496 0.32575 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34491 0.34597 0.37961 0.38500 0.40394 Eigenvalues --- 0.40924 0.577041000.000001000.000001000.00000 Eigenvalues --- 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 0.60461 0.00235 0.00047 -0.20182 0.00235 R6 R7 R8 R9 R10 1 0.00047 -0.20182 0.17633 -0.00266 0.17632 R11 R12 R13 R14 R15 1 -0.00265 0.00191 0.00033 0.00033 0.00191 R16 A1 A2 A3 A4 1 -0.54292 -0.01045 -0.00284 -0.10205 0.00155 A5 A6 A7 A8 A9 1 0.02122 0.02501 -0.01048 -0.00283 -0.10203 A10 A11 A12 A13 A14 1 0.00155 0.02122 0.02500 0.01430 -0.01865 A15 A16 A17 A18 A19 1 0.00427 0.01430 -0.01864 0.00427 -0.02223 A20 A21 A22 A23 A24 1 -0.02467 -0.00279 -0.02467 -0.02223 -0.00280 A25 A26 A27 A28 A29 1 0.09897 0.01148 0.00729 0.09896 0.00732 A30 D1 D2 D3 D4 1 0.01147 0.00000 -0.00092 -0.00411 0.00092 D5 D6 D7 D8 D9 1 0.00000 -0.00320 0.00411 0.00320 0.00000 D10 D11 D12 D13 D14 1 0.05688 0.05736 -0.01039 -0.00990 0.11965 D15 D16 D17 D18 D19 1 0.12014 -0.05690 -0.05739 0.01038 0.00990 D20 D21 D22 D23 D24 1 -0.11966 -0.12014 -0.00719 0.12593 -0.00299 D25 D26 D27 D28 D29 1 0.13014 -0.12593 0.00720 -0.13013 0.00299 D30 D31 D32 D33 D34 1 0.05359 0.05780 -0.05356 -0.05777 0.00000 D35 D36 D37 D38 D39 1 -0.00917 -0.00892 0.00892 -0.00024 0.00000 D40 D41 D42 1 0.00917 0.00000 0.00025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58063 0.60461 0.00141 -0.17577 2 R2 -0.00290 0.00235 0.00000 0.00598 3 R3 -0.00397 0.00047 0.00000 0.01561 4 R4 -0.05373 -0.20182 -0.01303 0.01644 5 R5 -0.00290 0.00235 0.00000 0.02001 6 R6 -0.00397 0.00047 -0.00742 0.02776 7 R7 -0.05373 -0.20182 0.00000 0.03932 8 R8 0.05417 0.17633 0.00000 0.05112 9 R9 0.00008 -0.00266 -0.00006 0.05287 10 R10 0.05418 0.17632 0.00000 0.05880 11 R11 0.00008 -0.00265 0.00000 0.06289 12 R12 0.00420 0.00191 -0.00247 0.06479 13 R13 0.00311 0.00033 -0.00206 0.06729 14 R14 0.00311 0.00033 0.00000 0.06940 15 R15 0.00420 0.00191 -0.00541 0.07119 16 R16 -0.57812 -0.54292 0.00000 0.07896 17 A1 -0.00132 -0.01045 0.00001 0.07974 18 A2 -0.03934 -0.00284 0.00000 0.08025 19 A3 -0.11034 -0.10205 -0.00184 0.08042 20 A4 0.01817 0.00155 0.00000 0.08745 21 A5 0.01038 0.02122 -0.00009 0.09195 22 A6 0.03381 0.02501 0.00250 0.09427 23 A7 -0.00135 -0.01048 0.00000 0.14721 24 A8 -0.03932 -0.00283 0.00000 0.14934 25 A9 -0.11033 -0.10203 0.00087 0.14968 26 A10 0.01818 0.00155 -0.00393 0.15384 27 A11 0.01037 0.02122 0.00000 0.18496 28 A12 0.03381 0.02500 0.00298 0.32575 29 A13 0.00029 0.01430 0.00003 0.34435 30 A14 0.00862 -0.01865 0.00000 0.34437 31 A15 -0.00857 0.00427 0.00000 0.34437 32 A16 0.00030 0.01430 -0.00040 0.34439 33 A17 0.00862 -0.01864 -0.00001 0.34441 34 A18 -0.00857 0.00427 -0.00001 0.34441 35 A19 -0.03476 -0.02223 -0.00005 0.34442 36 A20 -0.01048 -0.02467 -0.00111 0.34491 37 A21 -0.01839 -0.00279 0.00000 0.34597 38 A22 -0.01048 -0.02467 -0.00145 0.37961 39 A23 -0.03476 -0.02223 0.00000 0.38500 40 A24 -0.01840 -0.00280 0.00000 0.40394 41 A25 0.10835 0.09897 0.00319 0.40924 42 A26 0.03982 0.01148 0.01575 0.57704 43 A27 0.00352 0.00729 0.000001000.00000 44 A28 0.10834 0.09896 0.000001000.00000 45 A29 0.00355 0.00732 0.000001000.00000 46 A30 0.03980 0.01147 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01276 -0.00092 0.000001000.00000 49 D3 0.00636 -0.00411 0.000001000.00000 50 D4 -0.01277 0.00092 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00640 -0.00320 0.000001000.00000 53 D7 -0.00636 0.00411 0.000001000.00000 54 D8 0.00640 0.00320 0.000001000.00000 55 D9 0.00001 0.00000 0.000001000.00000 56 D10 0.05833 0.05688 0.000001000.00000 57 D11 0.05761 0.05736 0.000001000.00000 58 D12 -0.00566 -0.01039 0.000001000.00000 59 D13 -0.00638 -0.00990 0.000001000.00000 60 D14 0.16782 0.11965 0.000001000.00000 61 D15 0.16710 0.12014 0.000001000.00000 62 D16 -0.05836 -0.05690 0.000001000.00000 63 D17 -0.05765 -0.05739 0.000001000.00000 64 D18 0.00566 0.01038 0.000001000.00000 65 D19 0.00636 0.00990 0.000001000.00000 66 D20 -0.16781 -0.11966 0.000001000.00000 67 D21 -0.16711 -0.12014 0.000001000.00000 68 D22 -0.00331 -0.00719 0.000001000.00000 69 D23 0.17062 0.12593 0.000001000.00000 70 D24 -0.00611 -0.00299 0.000001000.00000 71 D25 0.16782 0.13014 0.000001000.00000 72 D26 -0.17063 -0.12593 0.000001000.00000 73 D27 0.00331 0.00720 0.000001000.00000 74 D28 -0.16781 -0.13013 0.000001000.00000 75 D29 0.00612 0.00299 0.000001000.00000 76 D30 0.06188 0.05359 0.000001000.00000 77 D31 0.05909 0.05780 0.000001000.00000 78 D32 -0.06186 -0.05356 0.000001000.00000 79 D33 -0.05905 -0.05777 0.000001000.00000 80 D34 -0.00001 0.00000 0.000001000.00000 81 D35 0.00594 -0.00917 0.000001000.00000 82 D36 -0.00663 -0.00892 0.000001000.00000 83 D37 0.00662 0.00892 0.000001000.00000 84 D38 0.01257 -0.00024 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00594 0.00917 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01256 0.00025 0.000001000.00000 RFO step: Lambda0=1.127711011D-05 Lambda=-9.27230829D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.03531330 RMS(Int)= 0.00086395 Iteration 2 RMS(Cart)= 0.00130184 RMS(Int)= 0.00019246 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00019245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22329 0.00250 0.00000 -0.09595 -0.09593 4.12736 R2 2.03052 -0.00047 0.00000 -0.00083 -0.00083 2.02969 R3 2.02792 -0.00027 0.00000 0.00015 0.00015 2.02807 R4 2.60434 -0.00264 0.00000 0.00236 0.00236 2.60671 R5 2.03052 -0.00047 0.00000 -0.00083 -0.00083 2.02969 R6 2.02792 -0.00027 0.00000 0.00015 0.00015 2.02807 R7 2.60434 -0.00264 0.00000 0.00236 0.00236 2.60671 R8 2.60580 -0.00141 0.00000 0.00453 0.00453 2.61033 R9 2.03759 -0.00240 0.00000 -0.00080 -0.00080 2.03678 R10 2.60580 -0.00141 0.00000 0.00453 0.00453 2.61033 R11 2.03759 -0.00240 0.00000 -0.00080 -0.00080 2.03678 R12 2.02802 -0.00025 0.00000 0.00015 0.00015 2.02816 R13 2.03058 -0.00044 0.00000 -0.00075 -0.00075 2.02983 R14 2.03058 -0.00045 0.00000 -0.00075 -0.00075 2.02983 R15 2.02802 -0.00025 0.00000 0.00015 0.00015 2.02816 R16 4.20693 0.00156 0.00000 -0.10185 -0.10187 4.10506 A1 1.62715 -0.00373 0.00000 -0.02318 -0.02302 1.60413 A2 1.72376 0.00180 0.00000 0.01190 0.01198 1.73574 A3 1.71772 0.00286 0.00000 0.03662 0.03618 1.75390 A4 2.02043 0.00012 0.00000 -0.00509 -0.00512 2.01531 A5 2.08089 0.00000 0.00000 -0.00282 -0.00264 2.07825 A6 2.10835 -0.00057 0.00000 -0.00317 -0.00370 2.10465 A7 1.62714 -0.00373 0.00000 -0.02317 -0.02301 1.60412 A8 1.72378 0.00180 0.00000 0.01190 0.01197 1.73575 A9 1.71772 0.00286 0.00000 0.03661 0.03618 1.75390 A10 2.02043 0.00012 0.00000 -0.00509 -0.00512 2.01531 A11 2.08090 0.00000 0.00000 -0.00282 -0.00264 2.07825 A12 2.10834 -0.00057 0.00000 -0.00317 -0.00370 2.10465 A13 2.10590 0.00395 0.00000 -0.00099 -0.00121 2.10469 A14 2.05961 -0.00233 0.00000 -0.00217 -0.00217 2.05744 A15 2.05931 -0.00225 0.00000 -0.00295 -0.00294 2.05638 A16 2.10590 0.00395 0.00000 -0.00099 -0.00121 2.10469 A17 2.05961 -0.00233 0.00000 -0.00217 -0.00217 2.05744 A18 2.05931 -0.00225 0.00000 -0.00295 -0.00294 2.05638 A19 2.10868 -0.00062 0.00000 -0.00465 -0.00512 2.10356 A20 2.07995 -0.00014 0.00000 -0.00405 -0.00404 2.07591 A21 2.01853 0.00018 0.00000 -0.00491 -0.00502 2.01351 A22 2.07996 -0.00014 0.00000 -0.00405 -0.00404 2.07592 A23 2.10867 -0.00062 0.00000 -0.00465 -0.00512 2.10356 A24 2.01853 0.00018 0.00000 -0.00490 -0.00502 2.01351 A25 1.72081 0.00298 0.00000 0.03763 0.03718 1.75799 A26 1.73145 0.00159 0.00000 0.00801 0.00817 1.73962 A27 1.62216 -0.00335 0.00000 -0.01441 -0.01425 1.60791 A28 1.72081 0.00298 0.00000 0.03763 0.03718 1.75799 A29 1.62216 -0.00335 0.00000 -0.01441 -0.01425 1.60791 A30 1.73146 0.00159 0.00000 0.00801 0.00817 1.73962 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 2.03665 -0.00037 0.00000 -0.00819 -0.00832 2.02834 D3 -2.09751 0.00033 0.00000 0.00206 0.00236 -2.09515 D4 -2.03661 0.00037 0.00000 0.00818 0.00831 -2.02831 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D6 2.14904 0.00070 0.00000 0.01025 0.01067 2.15971 D7 2.09754 -0.00033 0.00000 -0.00207 -0.00237 2.09517 D8 -2.14901 -0.00070 0.00000 -0.01026 -0.01068 -2.15969 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -1.30430 0.00671 0.00000 0.06899 0.06910 -1.23520 D11 1.46982 0.00430 0.00000 0.04987 0.04988 1.51970 D12 0.41508 0.00403 0.00000 0.06275 0.06274 0.47782 D13 -3.09399 0.00162 0.00000 0.04363 0.04352 -3.05046 D14 3.13725 0.00283 0.00000 0.03147 0.03163 -3.11430 D15 -0.37182 0.00041 0.00000 0.01235 0.01242 -0.35940 D16 1.30429 -0.00671 0.00000 -0.06899 -0.06910 1.23519 D17 -1.46984 -0.00430 0.00000 -0.04986 -0.04988 -1.51972 D18 -0.41508 -0.00403 0.00000 -0.06275 -0.06274 -0.47782 D19 3.09398 -0.00162 0.00000 -0.04363 -0.04352 3.05045 D20 -3.13725 -0.00283 0.00000 -0.03148 -0.03164 3.11430 D21 0.37181 -0.00041 0.00000 -0.01235 -0.01242 0.35939 D22 -0.40915 -0.00445 0.00000 -0.07272 -0.07268 -0.48184 D23 -3.12411 -0.00296 0.00000 -0.03528 -0.03547 3.12360 D24 3.09985 -0.00202 0.00000 -0.05376 -0.05364 3.04621 D25 0.38489 -0.00053 0.00000 -0.01632 -0.01642 0.36847 D26 3.12411 0.00296 0.00000 0.03528 0.03547 -3.12361 D27 0.40915 0.00445 0.00000 0.07272 0.07268 0.48183 D28 -0.38489 0.00053 0.00000 0.01632 0.01642 -0.36847 D29 -3.09985 0.00202 0.00000 0.05376 0.05363 -3.04622 D30 1.30599 -0.00666 0.00000 -0.06846 -0.06859 1.23739 D31 -1.46819 -0.00423 0.00000 -0.04950 -0.04955 -1.51774 D32 -1.30600 0.00666 0.00000 0.06846 0.06860 -1.23740 D33 1.46819 0.00423 0.00000 0.04950 0.04955 1.51773 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 2.09603 -0.00039 0.00000 -0.00156 -0.00175 2.09428 D36 -2.15242 -0.00067 0.00000 -0.00844 -0.00876 -2.16117 D37 2.15245 0.00067 0.00000 0.00844 0.00875 2.16120 D38 -2.03472 0.00029 0.00000 0.00688 0.00700 -2.02772 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D40 -2.09600 0.00039 0.00000 0.00155 0.00174 -2.09425 D41 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D42 2.03476 -0.00029 0.00000 -0.00689 -0.00701 2.02775 Item Value Threshold Converged? Maximum Force 0.006707 0.000450 NO RMS Force 0.002529 0.000300 NO Maximum Displacement 0.167758 0.001800 NO RMS Displacement 0.035209 0.001200 NO Predicted change in Energy=-4.078525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079732 -0.015491 -0.318003 2 6 0 -0.079780 -0.015454 1.866102 3 1 0 0.993474 -0.036810 1.901917 4 1 0 0.993524 -0.036865 -0.353774 5 1 0 -0.528359 0.943385 -0.494251 6 1 0 -0.528428 0.943421 2.042303 7 6 0 -0.782041 -1.175858 -0.569166 8 6 0 -0.782088 -1.175820 2.117275 9 6 0 -0.216375 -2.409497 1.860236 10 6 0 -0.216347 -2.409533 -0.312070 11 1 0 0.852360 -2.509788 -0.351908 12 1 0 -0.769773 -3.311246 -0.492395 13 1 0 -1.857230 -1.114795 -0.613129 14 1 0 -1.857279 -1.114762 2.161201 15 1 0 -0.769793 -3.311212 2.040572 16 1 0 0.852333 -2.509734 1.900108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.184105 0.000000 3 H 2.465820 1.074064 0.000000 4 H 1.074064 2.465824 2.255691 0.000000 5 H 1.073207 2.586863 3.003061 1.815695 0.000000 6 H 2.586868 1.073207 1.815695 3.003079 2.536554 7 C 1.379410 2.787515 3.249021 2.120455 2.135687 8 C 2.787516 1.379410 2.120458 3.249015 3.372754 9 C 3.239546 2.397944 2.663666 3.463391 4.108863 10 C 2.397944 3.239553 3.463412 2.663660 3.372329 11 H 2.662979 3.465568 3.348920 2.476949 3.721700 12 H 3.371730 4.111064 4.423087 3.721559 4.261474 13 H 2.110704 3.242602 3.951459 3.058758 2.452781 14 H 3.242611 2.110702 3.058758 3.951460 3.612952 15 H 4.111062 3.371732 3.721564 4.423067 4.958347 16 H 3.465546 2.662973 2.476949 3.348880 4.423041 6 7 8 9 10 6 H 0.000000 7 C 3.372749 0.000000 8 C 2.135684 2.686441 0.000000 9 C 3.372327 2.782775 1.381326 0.000000 10 C 4.108865 1.381326 2.782773 2.172305 0.000000 11 H 4.423062 2.120810 3.247732 2.458828 1.074139 12 H 4.958340 2.136802 3.372028 2.579588 1.073257 13 H 3.612934 1.077819 2.935091 3.238239 2.111748 14 H 2.452774 2.935093 1.077819 2.111750 3.238234 15 H 4.261474 3.372034 2.136805 1.073257 2.579583 16 H 3.721694 3.247725 2.120807 1.074139 2.458831 11 12 13 14 15 11 H 0.000000 12 H 1.814769 0.000000 13 H 3.058778 2.453882 0.000000 14 H 3.950185 3.612310 2.774330 0.000000 15 H 2.999604 2.532968 3.612326 2.453889 0.000000 16 H 2.252016 2.999620 3.950184 3.058777 1.814770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092039 -1.198789 0.190667 2 6 0 1.092067 -1.198767 0.190657 3 1 0 1.127863 -1.238408 1.263392 4 1 0 -1.127828 -1.238414 1.263403 5 1 0 -1.268253 -2.130639 -0.311705 6 1 0 1.268301 -2.130606 -0.311729 7 6 0 -1.343220 -0.000409 -0.444602 8 6 0 1.343220 -0.000376 -0.444601 9 6 0 1.086138 1.199169 0.190269 10 6 0 -1.086167 1.199148 0.190259 11 1 0 -1.126027 1.238535 1.262935 12 1 0 -1.266507 2.130835 -0.311058 13 1 0 -1.387164 -0.000302 -1.521524 14 1 0 1.387166 -0.000261 -1.521524 15 1 0 1.266460 2.130868 -0.311032 16 1 0 1.125990 1.238541 1.262946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343930 3.7805567 2.4157999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2978820761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.599744757 A.U. after 14 cycles Convg = 0.1811D-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 -0.004834359 -0.001142983 0.002980910 2 6 -0.004834297 -0.001142853 -0.002981031 3 1 -0.000189726 0.000508184 0.001826134 4 1 -0.000189632 0.000508522 -0.001826098 5 1 -0.000233634 -0.000155439 0.000189103 6 1 -0.000233419 -0.000155293 -0.000189310 7 6 0.007765168 0.000732393 -0.005820241 8 6 0.007765048 0.000732364 0.005820683 9 6 -0.003963695 0.000431916 -0.005656170 10 6 -0.003963906 0.000431805 0.005655921 11 1 -0.000223881 -0.000504930 -0.002164553 12 1 -0.000267254 0.000201588 0.000095969 13 1 0.001947602 -0.000070822 -0.004830672 14 1 0.001947367 -0.000070952 0.004830642 15 1 -0.000267418 0.000201757 -0.000095790 16 1 -0.000223964 -0.000505258 0.002164504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007765168 RMS 0.002973155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004226916 RMS 0.001720177 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 --- -0.17575 0.00594 0.01495 0.01684 0.02008 Eigenvalues --- 0.02775 0.04021 0.05119 0.05201 0.06043 Eigenvalues --- 0.06344 0.06445 0.06692 0.06718 0.07173 Eigenvalues --- 0.07925 0.08063 0.08130 0.08174 0.08618 Eigenvalues --- 0.09481 0.09619 0.14850 0.14869 0.15237 Eigenvalues --- 0.15429 0.18778 0.32485 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34493 0.34597 0.37953 0.38492 0.40428 Eigenvalues --- 0.40851 0.574151000.000001000.000001000.00000 Eigenvalues --- 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 0.59873 0.00232 0.00051 -0.20100 0.00232 R6 R7 R8 R9 R10 1 0.00051 -0.20100 0.17622 -0.00265 0.17621 R11 R12 R13 R14 R15 1 -0.00264 0.00194 0.00030 0.00030 0.00194 R16 A1 A2 A3 A4 1 -0.55448 -0.01210 -0.00332 -0.09796 0.00192 A5 A6 A7 A8 A9 1 0.02144 0.02695 -0.01212 -0.00331 -0.09794 A10 A11 A12 A13 A14 1 0.00193 0.02145 0.02695 0.01367 -0.01875 A15 A16 A17 A18 A19 1 0.00447 0.01366 -0.01874 0.00447 -0.02486 A20 A21 A22 A23 A24 1 -0.02588 -0.00431 -0.02587 -0.02486 -0.00431 A25 A26 A27 A28 A29 1 0.09988 0.01393 0.00618 0.09986 0.00621 A30 D1 D2 D3 D4 1 0.01392 0.00000 -0.00087 -0.00494 0.00088 D5 D6 D7 D8 D9 1 0.00000 -0.00407 0.00494 0.00407 0.00000 D10 D11 D12 D13 D14 1 0.06061 0.05966 -0.00551 -0.00645 0.12091 D15 D16 D17 D18 D19 1 0.11996 -0.06064 -0.05968 0.00550 0.00645 D20 D21 D22 D23 D24 1 -0.12091 -0.11996 -0.01291 0.12138 -0.00696 D25 D26 D27 D28 D29 1 0.12733 -0.12138 0.01291 -0.12732 0.00697 D30 D31 D32 D33 D34 1 0.04596 0.05190 -0.04593 -0.05187 0.00000 D35 D36 D37 D38 D39 1 -0.00994 -0.01132 0.01132 0.00138 0.00000 D40 D41 D42 1 0.00994 0.00000 -0.00137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58198 0.59873 0.00233 -0.17575 2 R2 -0.00290 0.00232 0.00000 0.00594 3 R3 -0.00398 0.00051 0.00000 0.01495 4 R4 -0.05351 -0.20100 -0.00834 0.01684 5 R5 -0.00290 0.00232 0.00000 0.02008 6 R6 -0.00398 0.00051 -0.00440 0.02775 7 R7 -0.05351 -0.20100 0.00000 0.04021 8 R8 0.05393 0.17622 -0.00010 0.05119 9 R9 0.00008 -0.00265 0.00000 0.05201 10 R10 0.05393 0.17621 0.00000 0.06043 11 R11 0.00008 -0.00264 0.00000 0.06344 12 R12 0.00420 0.00194 0.00011 0.06445 13 R13 0.00311 0.00030 -0.00009 0.06692 14 R14 0.00311 0.00030 0.00000 0.06718 15 R15 0.00420 0.00194 -0.00262 0.07173 16 R16 -0.57893 -0.55448 0.00000 0.07925 17 A1 -0.00092 -0.01210 -0.00009 0.08063 18 A2 -0.04009 -0.00332 0.00000 0.08130 19 A3 -0.11039 -0.09796 -0.00121 0.08174 20 A4 0.01862 0.00192 0.00000 0.08618 21 A5 0.01096 0.02144 0.00023 0.09481 22 A6 0.03759 0.02695 0.00176 0.09619 23 A7 -0.00095 -0.01212 0.00000 0.14850 24 A8 -0.04007 -0.00331 0.00045 0.14869 25 A9 -0.11038 -0.09794 0.00000 0.15237 26 A10 0.01863 0.00193 -0.00251 0.15429 27 A11 0.01096 0.02145 0.00000 0.18778 28 A12 0.03758 0.02695 0.00229 0.32485 29 A13 0.00027 0.01367 -0.00004 0.34435 30 A14 0.00805 -0.01875 0.00000 0.34437 31 A15 -0.00795 0.00447 0.00000 0.34437 32 A16 0.00028 0.01366 -0.00008 0.34439 33 A17 0.00805 -0.01874 -0.00001 0.34441 34 A18 -0.00795 0.00447 0.00000 0.34441 35 A19 -0.03840 -0.02486 -0.00006 0.34442 36 A20 -0.01186 -0.02588 -0.00037 0.34493 37 A21 -0.01917 -0.00431 0.00000 0.34597 38 A22 -0.01185 -0.02587 -0.00127 0.37953 39 A23 -0.03840 -0.02486 0.00000 0.38492 40 A24 -0.01918 -0.00431 0.00000 0.40428 41 A25 0.10830 0.09988 0.00234 0.40851 42 A26 0.04069 0.01393 0.01164 0.57415 43 A27 0.00322 0.00618 0.000001000.00000 44 A28 0.10829 0.09986 0.000001000.00000 45 A29 0.00324 0.00621 0.000001000.00000 46 A30 0.04067 0.01392 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01405 -0.00087 0.000001000.00000 49 D3 0.00503 -0.00494 0.000001000.00000 50 D4 -0.01405 0.00088 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00901 -0.00407 0.000001000.00000 53 D7 -0.00503 0.00494 0.000001000.00000 54 D8 0.00902 0.00407 0.000001000.00000 55 D9 0.00001 0.00000 0.000001000.00000 56 D10 0.05699 0.06061 0.000001000.00000 57 D11 0.05634 0.05966 0.000001000.00000 58 D12 -0.00610 -0.00551 0.000001000.00000 59 D13 -0.00675 -0.00645 0.000001000.00000 60 D14 0.16664 0.12091 0.000001000.00000 61 D15 0.16598 0.11996 0.000001000.00000 62 D16 -0.05702 -0.06064 0.000001000.00000 63 D17 -0.05638 -0.05968 0.000001000.00000 64 D18 0.00610 0.00550 0.000001000.00000 65 D19 0.00674 0.00645 0.000001000.00000 66 D20 -0.16663 -0.12091 0.000001000.00000 67 D21 -0.16599 -0.11996 0.000001000.00000 68 D22 -0.00333 -0.01291 0.000001000.00000 69 D23 0.16950 0.12138 0.000001000.00000 70 D24 -0.00611 -0.00696 0.000001000.00000 71 D25 0.16672 0.12733 0.000001000.00000 72 D26 -0.16951 -0.12138 0.000001000.00000 73 D27 0.00333 0.01291 0.000001000.00000 74 D28 -0.16671 -0.12732 0.000001000.00000 75 D29 0.00613 0.00697 0.000001000.00000 76 D30 0.06085 0.04596 0.000001000.00000 77 D31 0.05806 0.05190 0.000001000.00000 78 D32 -0.06082 -0.04593 0.000001000.00000 79 D33 -0.05802 -0.05187 0.000001000.00000 80 D34 -0.00001 0.00000 0.000001000.00000 81 D35 0.00506 -0.00994 0.000001000.00000 82 D36 -0.00878 -0.01132 0.000001000.00000 83 D37 0.00877 0.01132 0.000001000.00000 84 D38 0.01384 0.00138 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00506 0.00994 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01383 -0.00137 0.000001000.00000 RFO step: Lambda0=3.101457534D-05 Lambda=-4.33847095D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02992787 RMS(Int)= 0.00075577 Iteration 2 RMS(Cart)= 0.00111875 RMS(Int)= 0.00020531 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00020531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12736 0.00372 0.00000 -0.08634 -0.08634 4.04103 R2 2.02969 -0.00014 0.00000 -0.00021 -0.00021 2.02948 R3 2.02807 -0.00007 0.00000 0.00043 0.00043 2.02849 R4 2.60671 -0.00242 0.00000 0.00287 0.00287 2.60958 R5 2.02969 -0.00014 0.00000 -0.00021 -0.00021 2.02948 R6 2.02807 -0.00007 0.00000 0.00043 0.00043 2.02849 R7 2.60671 -0.00242 0.00000 0.00287 0.00287 2.60958 R8 2.61033 -0.00090 0.00000 0.00227 0.00227 2.61260 R9 2.03678 -0.00175 0.00000 -0.00017 -0.00017 2.03661 R10 2.61033 -0.00090 0.00000 0.00227 0.00227 2.61260 R11 2.03678 -0.00175 0.00000 -0.00017 -0.00017 2.03661 R12 2.02816 -0.00005 0.00000 0.00051 0.00051 2.02867 R13 2.02983 -0.00010 0.00000 0.00007 0.00007 2.02989 R14 2.02983 -0.00010 0.00000 0.00007 0.00007 2.02989 R15 2.02816 -0.00005 0.00000 0.00051 0.00051 2.02867 R16 4.10506 0.00200 0.00000 -0.07702 -0.07702 4.02804 A1 1.60413 -0.00166 0.00000 -0.00582 -0.00565 1.59848 A2 1.73574 0.00150 0.00000 0.01442 0.01458 1.75032 A3 1.75390 0.00144 0.00000 0.03419 0.03381 1.78771 A4 2.01531 0.00001 0.00000 -0.00739 -0.00759 2.00772 A5 2.07825 -0.00010 0.00000 -0.00506 -0.00527 2.07298 A6 2.10465 -0.00051 0.00000 -0.00685 -0.00750 2.09716 A7 1.60412 -0.00166 0.00000 -0.00581 -0.00564 1.59848 A8 1.73575 0.00150 0.00000 0.01441 0.01458 1.75033 A9 1.75390 0.00144 0.00000 0.03419 0.03381 1.78771 A10 2.01531 0.00001 0.00000 -0.00738 -0.00759 2.00772 A11 2.07825 -0.00010 0.00000 -0.00506 -0.00527 2.07298 A12 2.10465 -0.00050 0.00000 -0.00685 -0.00749 2.09715 A13 2.10469 0.00292 0.00000 -0.00297 -0.00317 2.10152 A14 2.05744 -0.00168 0.00000 -0.00078 -0.00074 2.05671 A15 2.05638 -0.00159 0.00000 -0.00099 -0.00096 2.05542 A16 2.10469 0.00292 0.00000 -0.00297 -0.00317 2.10152 A17 2.05744 -0.00168 0.00000 -0.00078 -0.00074 2.05670 A18 2.05638 -0.00159 0.00000 -0.00099 -0.00096 2.05542 A19 2.10356 -0.00060 0.00000 -0.00797 -0.00846 2.09510 A20 2.07591 -0.00017 0.00000 -0.00463 -0.00494 2.07097 A21 2.01351 0.00002 0.00000 -0.00728 -0.00752 2.00599 A22 2.07592 -0.00017 0.00000 -0.00463 -0.00495 2.07097 A23 2.10356 -0.00060 0.00000 -0.00797 -0.00846 2.09510 A24 2.01351 0.00002 0.00000 -0.00727 -0.00752 2.00599 A25 1.75799 0.00167 0.00000 0.03239 0.03201 1.79000 A26 1.73962 0.00139 0.00000 0.00999 0.01021 1.74982 A27 1.60791 -0.00147 0.00000 0.00083 0.00097 1.60889 A28 1.75799 0.00167 0.00000 0.03239 0.03201 1.79000 A29 1.60791 -0.00147 0.00000 0.00083 0.00098 1.60889 A30 1.73962 0.00139 0.00000 0.00999 0.01020 1.74983 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.02834 -0.00015 0.00000 -0.00700 -0.00721 2.02113 D3 -2.09515 0.00028 0.00000 0.00157 0.00171 -2.09344 D4 -2.02831 0.00015 0.00000 0.00699 0.00720 -2.02111 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 2.15971 0.00043 0.00000 0.00857 0.00891 2.16862 D7 2.09517 -0.00028 0.00000 -0.00159 -0.00172 2.09346 D8 -2.15969 -0.00043 0.00000 -0.00858 -0.00892 -2.16861 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -1.23520 0.00423 0.00000 0.06225 0.06235 -1.17285 D11 1.51970 0.00285 0.00000 0.04849 0.04851 1.56821 D12 0.47782 0.00309 0.00000 0.07418 0.07410 0.55191 D13 -3.05046 0.00172 0.00000 0.06042 0.06025 -2.99021 D14 -3.11430 0.00160 0.00000 0.02401 0.02425 -3.09006 D15 -0.35940 0.00023 0.00000 0.01025 0.01040 -0.34900 D16 1.23519 -0.00423 0.00000 -0.06224 -0.06235 1.17284 D17 -1.51972 -0.00285 0.00000 -0.04848 -0.04850 -1.56822 D18 -0.47782 -0.00309 0.00000 -0.07417 -0.07410 -0.55192 D19 3.05045 -0.00172 0.00000 -0.06042 -0.06025 2.99020 D20 3.11430 -0.00161 0.00000 -0.02401 -0.02425 3.09005 D21 0.35939 -0.00023 0.00000 -0.01025 -0.01040 0.34899 D22 -0.48184 -0.00332 0.00000 -0.08199 -0.08190 -0.56374 D23 3.12360 -0.00150 0.00000 -0.03204 -0.03228 3.09132 D24 3.04621 -0.00193 0.00000 -0.06829 -0.06812 2.97810 D25 0.36847 -0.00010 0.00000 -0.01834 -0.01850 0.34997 D26 -3.12361 0.00150 0.00000 0.03204 0.03228 -3.09133 D27 0.48183 0.00332 0.00000 0.08199 0.08190 0.56373 D28 -0.36847 0.00010 0.00000 0.01834 0.01849 -0.34998 D29 -3.04622 0.00193 0.00000 0.06829 0.06812 -2.97811 D30 1.23739 -0.00411 0.00000 -0.06325 -0.06334 1.17405 D31 -1.51774 -0.00272 0.00000 -0.04955 -0.04956 -1.56730 D32 -1.23740 0.00411 0.00000 0.06326 0.06335 -1.17406 D33 1.51773 0.00272 0.00000 0.04955 0.04956 1.56729 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D35 2.09428 -0.00027 0.00000 0.00036 0.00033 2.09461 D36 -2.16117 -0.00039 0.00000 -0.00565 -0.00585 -2.16702 D37 2.16120 0.00039 0.00000 0.00564 0.00584 2.16704 D38 -2.02772 0.00011 0.00000 0.00601 0.00618 -2.02154 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D40 -2.09425 0.00027 0.00000 -0.00037 -0.00035 -2.09460 D41 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D42 2.02775 -0.00011 0.00000 -0.00602 -0.00619 2.02156 Item Value Threshold Converged? Maximum Force 0.004227 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.160940 0.001800 NO RMS Displacement 0.029870 0.001200 NO Predicted change in Energy=-2.170232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084318 -0.014866 -0.295160 2 6 0 -0.084359 -0.014831 1.843259 3 1 0 0.989130 -0.025574 1.873010 4 1 0 0.989173 -0.025619 -0.324867 5 1 0 -0.534477 0.940573 -0.486862 6 1 0 -0.534533 0.940611 2.034914 7 6 0 -0.769159 -1.176602 -0.592355 8 6 0 -0.769206 -1.176560 2.140464 9 6 0 -0.219851 -2.409128 1.839857 10 6 0 -0.219819 -2.409163 -0.291691 11 1 0 0.847715 -2.521178 -0.332578 12 1 0 -0.776730 -3.306807 -0.482851 13 1 0 -1.839985 -1.116527 -0.698295 14 1 0 -1.840036 -1.116484 2.246364 15 1 0 -0.776761 -3.306770 2.031028 16 1 0 0.847683 -2.521134 1.880779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138419 0.000000 3 H 2.419373 1.073955 0.000000 4 H 1.073955 2.419371 2.197877 0.000000 5 H 1.073432 2.558294 2.970491 1.811430 0.000000 6 H 2.558295 1.073432 1.811430 2.970496 2.521776 7 C 1.380928 2.784040 3.239517 2.118500 2.132753 8 C 2.784038 1.380928 2.118501 3.239510 3.382336 9 C 3.210787 2.398130 2.672838 3.439314 4.090612 10 C 2.398130 3.210792 3.439329 2.672834 3.370138 11 H 2.674264 3.447435 3.333565 2.499578 3.730681 12 H 3.369204 4.089899 4.408495 3.729553 4.254285 13 H 2.111526 3.279551 3.975636 3.055105 2.445550 14 H 3.279551 2.111525 3.055104 3.975631 3.661489 15 H 4.089897 3.369205 3.729556 4.408483 4.943521 16 H 3.447422 2.674260 2.499577 3.333540 4.415825 6 7 8 9 10 6 H 0.000000 7 C 3.382334 0.000000 8 C 2.132751 2.732820 0.000000 9 C 3.370137 2.781459 1.382526 0.000000 10 C 4.090614 1.382526 2.781459 2.131548 0.000000 11 H 4.415837 2.118880 3.246286 2.423164 1.074174 12 H 4.943517 2.133031 3.379318 2.551649 1.073525 13 H 3.661483 1.077730 3.034589 3.276868 2.112149 14 H 2.445545 3.034588 1.077730 2.112150 3.276865 15 H 4.254285 3.379322 2.133032 1.073525 2.551648 16 H 3.730678 3.246281 2.118879 1.074174 2.423164 11 12 13 14 15 11 H 0.000000 12 H 1.810695 0.000000 13 H 3.054591 2.444228 0.000000 14 H 3.980969 3.657424 2.944660 0.000000 15 H 2.973669 2.513879 3.657433 2.444233 0.000000 16 H 2.213357 2.973676 3.980968 3.054592 1.810695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069196 -1.198988 0.185330 2 6 0 1.069223 -1.198967 0.185325 3 1 0 1.098956 -1.248930 1.257705 4 1 0 -1.098921 -1.248943 1.257711 5 1 0 -1.260866 -2.127453 -0.318129 6 1 0 1.260910 -2.127425 -0.318142 7 6 0 -1.366410 -0.000400 -0.432742 8 6 0 1.366409 -0.000370 -0.432742 9 6 0 1.065761 1.199161 0.185413 10 6 0 -1.065787 1.199140 0.185408 11 1 0 -1.106694 1.250622 1.257567 12 1 0 -1.256962 2.126829 -0.319867 13 1 0 -1.472331 0.000159 -1.505254 14 1 0 1.472329 0.000193 -1.505255 15 1 0 1.256918 2.126857 -0.319855 16 1 0 1.106663 1.250635 1.257572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513255 3.8095902 2.4213408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6637365958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601922132 A.U. after 12 cycles Convg = 0.4012D-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 -0.003162453 -0.000020103 -0.000550348 2 6 -0.003162594 -0.000019930 0.000550093 3 1 0.000049768 0.000371557 0.001423345 4 1 0.000049832 0.000371670 -0.001423516 5 1 -0.000181311 0.000088867 -0.000100882 6 1 -0.000181215 0.000088937 0.000100894 7 6 0.004422362 0.000582983 -0.001303811 8 6 0.004422396 0.000582930 0.001304090 9 6 -0.002688713 -0.000584096 -0.001588896 10 6 -0.002688770 -0.000584159 0.001588859 11 1 -0.000010843 -0.000384638 -0.001083072 12 1 -0.000135815 -0.000052710 -0.000316073 13 1 0.001707177 -0.000001844 -0.002639563 14 1 0.001706998 -0.000002111 0.002639624 15 1 -0.000135930 -0.000052597 0.000316061 16 1 -0.000010888 -0.000384754 0.001083196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422396 RMS 0.001521225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003765965 RMS 0.001087869 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 --- -0.17566 0.00589 0.01433 0.01657 0.02013 Eigenvalues --- 0.02840 0.04117 0.04942 0.05259 0.06210 Eigenvalues --- 0.06272 0.06411 0.06580 0.06678 0.07180 Eigenvalues --- 0.07900 0.08143 0.08215 0.08288 0.08602 Eigenvalues --- 0.09764 0.09807 0.14784 0.14791 0.15530 Eigenvalues --- 0.15712 0.19019 0.32388 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34494 0.34597 0.37939 0.38508 0.40474 Eigenvalues --- 0.40785 0.570371000.000001000.000001000.00000 Eigenvalues --- 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 0.59413 0.00232 0.00056 -0.20021 0.00232 R6 R7 R8 R9 R10 1 0.00056 -0.20021 0.17600 -0.00261 0.17600 R11 R12 R13 R14 R15 1 -0.00260 0.00199 0.00032 0.00032 0.00199 R16 A1 A2 A3 A4 1 -0.56365 -0.01247 -0.00365 -0.09460 0.00274 A5 A6 A7 A8 A9 1 0.02261 0.02909 -0.01249 -0.00364 -0.09458 A10 A11 A12 A13 A14 1 0.00274 0.02262 0.02908 0.01292 -0.01879 A15 A16 A17 A18 A19 1 0.00487 0.01291 -0.01879 0.00486 -0.02794 A20 A21 A22 A23 A24 1 -0.02801 -0.00653 -0.02801 -0.02794 -0.00653 A25 A26 A27 A28 A29 1 0.10058 0.01642 0.00619 0.10056 0.00622 A30 D1 D2 D3 D4 1 0.01641 0.00000 -0.00031 -0.00503 0.00031 D5 D6 D7 D8 D9 1 0.00000 -0.00472 0.00503 0.00472 0.00000 D10 D11 D12 D13 D14 1 0.06371 0.06186 0.00014 -0.00171 0.12128 D15 D16 D17 D18 D19 1 0.11943 -0.06374 -0.06188 -0.00015 0.00171 D20 D21 D22 D23 D24 1 -0.12128 -0.11943 -0.01864 0.11710 -0.01152 D25 D26 D27 D28 D29 1 0.12423 -0.11709 0.01865 -0.12422 0.01152 D30 D31 D32 D33 D34 1 0.03932 0.04644 -0.03928 -0.04641 -0.00001 D35 D36 D37 D38 D39 1 -0.01000 -0.01320 0.01320 0.00320 0.00000 D40 D41 D42 1 0.01000 0.00000 -0.00320 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58224 0.59413 0.00210 -0.17566 2 R2 -0.00296 0.00232 0.00000 0.00589 3 R3 -0.00404 0.00056 0.00000 0.01433 4 R4 -0.05337 -0.20021 0.00375 0.01657 5 R5 -0.00296 0.00232 0.00000 0.02013 6 R6 -0.00404 0.00056 -0.00176 0.02840 7 R7 -0.05337 -0.20021 0.00000 0.04117 8 R8 0.05354 0.17600 -0.00022 0.04942 9 R9 0.00003 -0.00261 0.00000 0.05259 10 R10 0.05354 0.17600 0.00000 0.06210 11 R11 0.00003 -0.00260 0.00053 0.06272 12 R12 0.00413 0.00199 0.00000 0.06411 13 R13 0.00305 0.00032 0.00000 0.06580 14 R14 0.00305 0.00032 0.00017 0.06678 15 R15 0.00413 0.00199 -0.00047 0.07180 16 R16 -0.58073 -0.56365 0.00000 0.07900 17 A1 -0.00134 -0.01247 -0.00023 0.08143 18 A2 -0.04117 -0.00365 0.00000 0.08215 19 A3 -0.10997 -0.09460 -0.00031 0.08288 20 A4 0.02005 0.00274 0.00000 0.08602 21 A5 0.01316 0.02261 0.00036 0.09764 22 A6 0.04185 0.02909 0.00086 0.09807 23 A7 -0.00137 -0.01249 0.00000 0.14784 24 A8 -0.04115 -0.00364 0.00011 0.14791 25 A9 -0.10996 -0.09458 -0.00005 0.15530 26 A10 0.02006 0.00274 0.00000 0.15712 27 A11 0.01316 0.02262 0.00000 0.19019 28 A12 0.04185 0.02908 0.00228 0.32388 29 A13 0.00009 0.01292 -0.00002 0.34435 30 A14 0.00743 -0.01879 0.00000 0.34437 31 A15 -0.00736 0.00487 0.00000 0.34437 32 A16 0.00009 0.01291 -0.00003 0.34439 33 A17 0.00744 -0.01879 0.00000 0.34441 34 A18 -0.00736 0.00486 0.00000 0.34441 35 A19 -0.04220 -0.02794 -0.00001 0.34442 36 A20 -0.01433 -0.02801 0.00017 0.34494 37 A21 -0.02068 -0.00653 0.00000 0.34597 38 A22 -0.01432 -0.02801 -0.00079 0.37939 39 A23 -0.04219 -0.02794 0.00000 0.38508 40 A24 -0.02069 -0.00653 0.00000 0.40474 41 A25 0.10906 0.10058 0.00373 0.40785 42 A26 0.04161 0.01642 0.00782 0.57037 43 A27 0.00229 0.00619 0.000001000.00000 44 A28 0.10905 0.10056 0.000001000.00000 45 A29 0.00232 0.00622 0.000001000.00000 46 A30 0.04159 0.01641 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01535 -0.00031 0.000001000.00000 49 D3 0.00421 -0.00503 0.000001000.00000 50 D4 -0.01536 0.00031 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01115 -0.00472 0.000001000.00000 53 D7 -0.00420 0.00503 0.000001000.00000 54 D8 0.01115 0.00472 0.000001000.00000 55 D9 0.00001 0.00000 0.000001000.00000 56 D10 0.05694 0.06371 0.000001000.00000 57 D11 0.05574 0.06186 0.000001000.00000 58 D12 -0.00547 0.00014 0.000001000.00000 59 D13 -0.00666 -0.00171 0.000001000.00000 60 D14 0.16604 0.12128 0.000001000.00000 61 D15 0.16484 0.11943 0.000001000.00000 62 D16 -0.05696 -0.06374 0.000001000.00000 63 D17 -0.05578 -0.06188 0.000001000.00000 64 D18 0.00547 -0.00015 0.000001000.00000 65 D19 0.00665 0.00171 0.000001000.00000 66 D20 -0.16603 -0.12128 0.000001000.00000 67 D21 -0.16485 -0.11943 0.000001000.00000 68 D22 -0.00401 -0.01864 0.000001000.00000 69 D23 0.16722 0.11710 0.000001000.00000 70 D24 -0.00612 -0.01152 0.000001000.00000 71 D25 0.16511 0.12423 0.000001000.00000 72 D26 -0.16722 -0.11709 0.000001000.00000 73 D27 0.00401 0.01865 0.000001000.00000 74 D28 -0.16510 -0.12422 0.000001000.00000 75 D29 0.00614 0.01152 0.000001000.00000 76 D30 0.05871 0.03932 0.000001000.00000 77 D31 0.05660 0.04644 0.000001000.00000 78 D32 -0.05869 -0.03928 0.000001000.00000 79 D33 -0.05656 -0.04641 0.000001000.00000 80 D34 -0.00001 -0.00001 0.000001000.00000 81 D35 0.00459 -0.01000 0.000001000.00000 82 D36 -0.01069 -0.01320 0.000001000.00000 83 D37 0.01068 0.01320 0.000001000.00000 84 D38 0.01528 0.00320 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00459 0.01000 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01528 -0.00320 0.000001000.00000 RFO step: Lambda0=2.520541441D-05 Lambda=-1.08138330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02075426 RMS(Int)= 0.00037169 Iteration 2 RMS(Cart)= 0.00048295 RMS(Int)= 0.00013313 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04103 0.00377 0.00000 -0.05970 -0.05972 3.98131 R2 2.02948 0.00009 0.00000 0.00054 0.00054 2.03002 R3 2.02849 0.00017 0.00000 0.00120 0.00120 2.02969 R4 2.60958 -0.00090 0.00000 0.00584 0.00584 2.61541 R5 2.02948 0.00009 0.00000 0.00054 0.00054 2.03002 R6 2.02849 0.00017 0.00000 0.00120 0.00120 2.02969 R7 2.60958 -0.00090 0.00000 0.00584 0.00584 2.61541 R8 2.61260 0.00027 0.00000 0.00283 0.00283 2.61543 R9 2.03661 -0.00144 0.00000 -0.00129 -0.00129 2.03533 R10 2.61260 0.00027 0.00000 0.00283 0.00283 2.61543 R11 2.03661 -0.00144 0.00000 -0.00129 -0.00129 2.03533 R12 2.02867 0.00017 0.00000 0.00119 0.00119 2.02986 R13 2.02989 0.00007 0.00000 0.00060 0.00060 2.03049 R14 2.02989 0.00007 0.00000 0.00060 0.00060 2.03049 R15 2.02867 0.00017 0.00000 0.00119 0.00119 2.02986 R16 4.02804 0.00206 0.00000 -0.04098 -0.04097 3.98708 A1 1.59848 -0.00037 0.00000 0.00799 0.00808 1.60656 A2 1.75032 0.00111 0.00000 0.01134 0.01154 1.76187 A3 1.78771 0.00012 0.00000 0.02014 0.01983 1.80754 A4 2.00772 -0.00010 0.00000 -0.00787 -0.00813 1.99959 A5 2.07298 -0.00009 0.00000 -0.00480 -0.00508 2.06790 A6 2.09716 -0.00024 0.00000 -0.00667 -0.00697 2.09018 A7 1.59848 -0.00037 0.00000 0.00799 0.00809 1.60657 A8 1.75033 0.00111 0.00000 0.01134 0.01154 1.76186 A9 1.78771 0.00012 0.00000 0.02014 0.01983 1.80754 A10 2.00772 -0.00010 0.00000 -0.00787 -0.00813 1.99959 A11 2.07298 -0.00009 0.00000 -0.00480 -0.00508 2.06790 A12 2.09715 -0.00024 0.00000 -0.00667 -0.00697 2.09018 A13 2.10152 0.00316 0.00000 0.00698 0.00681 2.10833 A14 2.05671 -0.00163 0.00000 -0.00377 -0.00370 2.05301 A15 2.05542 -0.00156 0.00000 -0.00299 -0.00293 2.05249 A16 2.10152 0.00316 0.00000 0.00698 0.00681 2.10833 A17 2.05670 -0.00163 0.00000 -0.00377 -0.00370 2.05301 A18 2.05542 -0.00156 0.00000 -0.00299 -0.00293 2.05249 A19 2.09510 -0.00033 0.00000 -0.00577 -0.00592 2.08918 A20 2.07097 -0.00002 0.00000 -0.00206 -0.00220 2.06877 A21 2.00599 -0.00009 0.00000 -0.00668 -0.00681 1.99918 A22 2.07097 -0.00002 0.00000 -0.00207 -0.00221 2.06877 A23 2.09510 -0.00033 0.00000 -0.00577 -0.00592 2.08918 A24 2.00599 -0.00009 0.00000 -0.00668 -0.00681 1.99918 A25 1.79000 0.00036 0.00000 0.01671 0.01640 1.80640 A26 1.74982 0.00108 0.00000 0.00771 0.00787 1.75770 A27 1.60889 -0.00057 0.00000 0.00438 0.00446 1.61335 A28 1.79000 0.00036 0.00000 0.01671 0.01640 1.80640 A29 1.60889 -0.00057 0.00000 0.00438 0.00447 1.61335 A30 1.74983 0.00108 0.00000 0.00771 0.00787 1.75770 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.02113 -0.00005 0.00000 -0.00501 -0.00509 2.01604 D3 -2.09344 0.00017 0.00000 -0.00039 -0.00039 -2.09383 D4 -2.02111 0.00005 0.00000 0.00499 0.00507 -2.01604 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 2.16862 0.00022 0.00000 0.00460 0.00469 2.17331 D7 2.09346 -0.00017 0.00000 0.00038 0.00037 2.09383 D8 -2.16861 -0.00022 0.00000 -0.00462 -0.00471 -2.17332 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -1.17285 0.00207 0.00000 0.03909 0.03921 -1.13363 D11 1.56821 0.00163 0.00000 0.03894 0.03898 1.60719 D12 0.55191 0.00168 0.00000 0.05894 0.05887 0.61078 D13 -2.99021 0.00123 0.00000 0.05878 0.05863 -2.93158 D14 -3.09006 0.00072 0.00000 0.01396 0.01417 -3.07589 D15 -0.34900 0.00027 0.00000 0.01380 0.01393 -0.33507 D16 1.17284 -0.00207 0.00000 -0.03909 -0.03921 1.13364 D17 -1.56822 -0.00163 0.00000 -0.03893 -0.03897 -1.60718 D18 -0.55192 -0.00168 0.00000 -0.05893 -0.05886 -0.61078 D19 2.99020 -0.00123 0.00000 -0.05877 -0.05862 2.93158 D20 3.09005 -0.00072 0.00000 -0.01396 -0.01416 3.07589 D21 0.34899 -0.00027 0.00000 -0.01380 -0.01392 0.33507 D22 -0.56374 -0.00148 0.00000 -0.05535 -0.05531 -0.61905 D23 3.09132 -0.00052 0.00000 -0.02234 -0.02249 3.06883 D24 2.97810 -0.00102 0.00000 -0.05501 -0.05490 2.92320 D25 0.34997 -0.00005 0.00000 -0.02201 -0.02208 0.32789 D26 -3.09133 0.00052 0.00000 0.02235 0.02250 -3.06883 D27 0.56373 0.00148 0.00000 0.05535 0.05532 0.61905 D28 -0.34998 0.00005 0.00000 0.02201 0.02208 -0.32789 D29 -2.97811 0.00102 0.00000 0.05502 0.05491 -2.92320 D30 1.17405 -0.00196 0.00000 -0.04093 -0.04100 1.13305 D31 -1.56730 -0.00149 0.00000 -0.04059 -0.04059 -1.60789 D32 -1.17406 0.00196 0.00000 0.04094 0.04101 -1.13305 D33 1.56729 0.00149 0.00000 0.04060 0.04059 1.60788 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 2.09461 -0.00012 0.00000 0.00195 0.00195 2.09657 D36 -2.16702 -0.00020 0.00000 -0.00292 -0.00297 -2.17000 D37 2.16704 0.00020 0.00000 0.00291 0.00296 2.16999 D38 -2.02154 0.00008 0.00000 0.00487 0.00492 -2.01662 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 -2.09460 0.00012 0.00000 -0.00197 -0.00197 -2.09657 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 2.02156 -0.00008 0.00000 -0.00489 -0.00494 2.01662 Item Value Threshold Converged? Maximum Force 0.003766 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.106906 0.001800 NO RMS Displacement 0.020768 0.001200 NO Predicted change in Energy=-5.549536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087224 -0.010132 -0.279360 2 6 0 -0.087257 -0.010100 1.827458 3 1 0 0.986290 -0.007093 1.865894 4 1 0 0.986324 -0.007124 -0.317758 5 1 0 -0.544042 0.940301 -0.483356 6 1 0 -0.544080 0.940340 2.031408 7 6 0 -0.756001 -1.177557 -0.603956 8 6 0 -0.756048 -1.177514 2.152065 9 6 0 -0.222606 -2.413073 1.829018 10 6 0 -0.222568 -2.413106 -0.280851 11 1 0 0.843460 -2.539709 -0.326541 12 1 0 -0.786803 -3.305075 -0.480441 13 1 0 -1.820748 -1.117778 -0.754868 14 1 0 -1.820801 -1.117725 2.302936 15 1 0 -0.786850 -3.305036 2.028615 16 1 0 0.843420 -2.539676 1.874750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106818 0.000000 3 H 2.398866 1.074239 0.000000 4 H 1.074239 2.398862 2.183652 0.000000 5 H 1.074067 2.540034 2.959467 1.807500 0.000000 6 H 2.540033 1.074067 1.807500 2.959461 2.514764 7 C 1.384018 2.778840 3.241253 2.118376 2.131852 8 C 2.778837 1.384018 2.118377 3.241250 3.387555 9 C 3.199643 2.406783 2.692867 3.443654 4.086014 10 C 2.406783 3.199643 3.443654 2.692866 3.374861 11 H 2.695766 3.450343 3.352807 2.536626 3.749695 12 H 3.374388 4.083213 4.418805 3.747923 4.252312 13 H 2.111420 3.301568 3.997684 3.050291 2.437085 14 H 3.301560 2.111418 3.050290 3.997677 3.691748 15 H 4.083211 3.374388 3.747923 4.418804 4.938809 16 H 3.450345 2.695766 2.536625 3.352810 4.426732 6 7 8 9 10 6 H 0.000000 7 C 3.387557 0.000000 8 C 2.131852 2.756021 0.000000 9 C 3.374861 2.780355 1.384026 0.000000 10 C 4.086015 1.384026 2.780355 2.109870 0.000000 11 H 4.426729 2.119125 3.249229 2.408105 1.074491 12 H 4.938811 2.131323 3.384901 2.539210 1.074154 13 H 3.691756 1.077050 3.096355 3.302774 2.111101 14 H 2.437083 3.096352 1.077049 2.111102 3.302774 15 H 4.252312 3.384900 2.131323 1.074154 2.539210 16 H 3.749695 3.249230 2.119125 1.074491 2.408104 11 12 13 14 15 11 H 0.000000 12 H 1.807548 0.000000 13 H 3.050140 2.434876 0.000000 14 H 4.004307 3.687931 3.057803 0.000000 15 H 2.964860 2.509056 3.687929 2.434878 0.000000 16 H 2.201291 2.964859 4.004307 3.050141 1.807548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053403 1.203458 0.180717 2 6 0 -1.053415 1.203449 0.180720 3 1 0 -1.091833 1.266978 1.252390 4 1 0 1.091819 1.266989 1.252388 5 1 0 1.257373 2.126628 -0.328963 6 1 0 -1.257391 2.126618 -0.328959 7 6 0 1.378011 0.000191 -0.421181 8 6 0 -1.378010 0.000180 -0.421182 9 6 0 -1.054930 -1.203333 0.181067 10 6 0 1.054940 -1.203324 0.181069 11 1 0 1.100650 -1.269621 1.252539 12 1 0 1.254538 -2.125682 -0.331983 13 1 0 1.528904 -0.000153 -1.487608 14 1 0 -1.528899 -0.000161 -1.487610 15 1 0 -1.254518 -2.125692 -0.331988 16 1 0 -1.100641 -1.269633 1.252536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5420685 3.8321898 2.4174999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6880155117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602514378 A.U. after 14 cycles Convg = 0.2607D-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 -0.001485712 -0.000612402 -0.002287533 2 6 -0.001486041 -0.000612331 0.002287362 3 1 0.000181014 0.000171505 0.000410508 4 1 0.000181016 0.000171494 -0.000410676 5 1 -0.000221247 -0.000145093 -0.000208412 6 1 -0.000221237 -0.000145114 0.000208491 7 6 0.002353707 -0.000316590 0.000064133 8 6 0.002353768 -0.000316421 -0.000063941 9 6 -0.001566581 0.000774976 0.002362915 10 6 -0.001566496 0.000774900 -0.002362956 11 1 0.000050170 -0.000083870 0.000247496 12 1 -0.000092916 0.000200869 -0.000397509 13 1 0.000781717 0.000010663 -0.000756839 14 1 0.000781649 0.000010396 0.000756928 15 1 -0.000092971 0.000200884 0.000397454 16 1 0.000050157 -0.000083866 -0.000247421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362956 RMS 0.000997990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003194119 RMS 0.000685119 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 11 12 13 Eigenvalues --- -0.17551 0.00588 0.01396 0.01694 0.02007 Eigenvalues --- 0.02843 0.04154 0.04840 0.05295 0.06143 Eigenvalues --- 0.06210 0.06446 0.06636 0.06709 0.07168 Eigenvalues --- 0.07882 0.08186 0.08260 0.08344 0.08630 Eigenvalues --- 0.09911 0.09937 0.14806 0.14808 0.15587 Eigenvalues --- 0.15974 0.19207 0.32304 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34495 0.34597 0.37941 0.38503 0.40534 Eigenvalues --- 0.40720 0.565971000.000001000.000001000.00000 Eigenvalues --- 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 0.59223 0.00229 0.00061 -0.19949 0.00229 R6 R7 R8 R9 R10 1 0.00061 -0.19949 0.17606 -0.00259 0.17606 R11 R12 R13 R14 R15 1 -0.00258 0.00205 0.00033 0.00033 0.00205 R16 A1 A2 A3 A4 1 -0.56892 -0.01167 -0.00432 -0.09335 0.00361 A5 A6 A7 A8 A9 1 0.02407 0.03080 -0.01170 -0.00431 -0.09333 A10 A11 A12 A13 A14 1 0.00361 0.02407 0.03079 0.01262 -0.01902 A15 A16 A17 A18 A19 1 0.00538 0.01262 -0.01901 0.00538 -0.02967 A20 A21 A22 A23 A24 1 -0.02951 -0.00802 -0.02951 -0.02967 -0.00803 A25 A26 A27 A28 A29 1 0.10043 0.01803 0.00623 0.10041 0.00626 A30 D1 D2 D3 D4 1 0.01802 0.00000 0.00044 -0.00480 -0.00044 D5 D6 D7 D8 D9 1 0.00000 -0.00524 0.00480 0.00524 0.00000 D10 D11 D12 D13 D14 1 0.06401 0.06221 0.00296 0.00117 0.12061 D15 D16 D17 D18 D19 1 0.11882 -0.06403 -0.06223 -0.00297 -0.00117 D20 D21 D22 D23 D24 1 -0.12061 -0.11881 -0.02150 0.11459 -0.01430 D25 D26 D27 D28 D29 1 0.12179 -0.11458 0.02151 -0.12179 0.01430 D30 D31 D32 D33 D34 1 0.03572 0.04292 -0.03568 -0.04289 -0.00001 D35 D36 D37 D38 D39 1 -0.01004 -0.01437 0.01436 0.00433 0.00000 D40 D41 D42 1 0.01003 0.00000 -0.00433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58189 0.59223 0.00049 -0.17551 2 R2 -0.00304 0.00229 0.00000 0.00588 3 R3 -0.00413 0.00061 0.00000 0.01396 4 R4 -0.05326 -0.19949 -0.00059 0.01694 5 R5 -0.00304 0.00229 0.00000 0.02007 6 R6 -0.00413 0.00061 -0.00020 0.02843 7 R7 -0.05326 -0.19949 0.00000 0.04154 8 R8 0.05313 0.17606 0.00048 0.04840 9 R9 -0.00003 -0.00259 0.00000 0.05295 10 R10 0.05313 0.17606 -0.00070 0.06143 11 R11 -0.00003 -0.00258 0.00000 0.06210 12 R12 0.00405 0.00205 0.00000 0.06446 13 R13 0.00297 0.00033 0.00000 0.06636 14 R14 0.00297 0.00033 0.00023 0.06709 15 R15 0.00405 0.00205 0.00002 0.07168 16 R16 -0.58320 -0.56892 0.00000 0.07882 17 A1 -0.00167 -0.01167 0.00025 0.08186 18 A2 -0.04247 -0.00432 0.00000 0.08260 19 A3 -0.10925 -0.09335 -0.00029 0.08344 20 A4 0.02161 0.00361 0.00000 0.08630 21 A5 0.01563 0.02407 0.00053 0.09911 22 A6 0.04488 0.03080 0.00035 0.09937 23 A7 -0.00170 -0.01170 0.00000 0.14806 24 A8 -0.04245 -0.00431 0.00006 0.14808 25 A9 -0.10924 -0.09333 -0.00133 0.15587 26 A10 0.02162 0.00361 0.00000 0.15974 27 A11 0.01563 0.02407 0.00000 0.19207 28 A12 0.04488 0.03079 0.00126 0.32304 29 A13 -0.00013 0.01262 0.00002 0.34435 30 A14 0.00686 -0.01902 0.00000 0.34437 31 A15 -0.00688 0.00538 0.00000 0.34437 32 A16 -0.00012 0.01262 0.00022 0.34439 33 A17 0.00686 -0.01901 0.00001 0.34441 34 A18 -0.00688 0.00538 0.00001 0.34441 35 A19 -0.04454 -0.02967 0.00018 0.34442 36 A20 -0.01603 -0.02951 0.00010 0.34495 37 A21 -0.02175 -0.00802 0.00000 0.34597 38 A22 -0.01602 -0.02951 0.00004 0.37941 39 A23 -0.04454 -0.02967 0.00000 0.38503 40 A24 -0.02176 -0.00803 0.00000 0.40534 41 A25 0.11007 0.10043 0.00052 0.40720 42 A26 0.04255 0.01803 0.00597 0.56597 43 A27 0.00079 0.00623 0.000001000.00000 44 A28 0.11006 0.10041 0.000001000.00000 45 A29 0.00082 0.00626 0.000001000.00000 46 A30 0.04253 0.01802 0.000001000.00000 47 D1 -0.00001 0.00000 0.000001000.00000 48 D2 0.01620 0.00044 0.000001000.00000 49 D3 0.00389 -0.00480 0.000001000.00000 50 D4 -0.01621 -0.00044 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01231 -0.00524 0.000001000.00000 53 D7 -0.00389 0.00480 0.000001000.00000 54 D8 0.01232 0.00524 0.000001000.00000 55 D9 0.00001 0.00000 0.000001000.00000 56 D10 0.05719 0.06401 0.000001000.00000 57 D11 0.05527 0.06221 0.000001000.00000 58 D12 -0.00428 0.00296 0.000001000.00000 59 D13 -0.00620 0.00117 0.000001000.00000 60 D14 0.16591 0.12061 0.000001000.00000 61 D15 0.16398 0.11882 0.000001000.00000 62 D16 -0.05722 -0.06403 0.000001000.00000 63 D17 -0.05531 -0.06223 0.000001000.00000 64 D18 0.00428 -0.00297 0.000001000.00000 65 D19 0.00619 -0.00117 0.000001000.00000 66 D20 -0.16590 -0.12061 0.000001000.00000 67 D21 -0.16399 -0.11881 0.000001000.00000 68 D22 -0.00548 -0.02150 0.000001000.00000 69 D23 0.16477 0.11459 0.000001000.00000 70 D24 -0.00660 -0.01430 0.000001000.00000 71 D25 0.16365 0.12179 0.000001000.00000 72 D26 -0.16477 -0.11458 0.000001000.00000 73 D27 0.00548 0.02151 0.000001000.00000 74 D28 -0.16364 -0.12179 0.000001000.00000 75 D29 0.00661 0.01430 0.000001000.00000 76 D30 0.05566 0.03572 0.000001000.00000 77 D31 0.05454 0.04292 0.000001000.00000 78 D32 -0.05563 -0.03568 0.000001000.00000 79 D33 -0.05450 -0.04289 0.000001000.00000 80 D34 -0.00001 -0.00001 0.000001000.00000 81 D35 0.00424 -0.01004 0.000001000.00000 82 D36 -0.01208 -0.01437 0.000001000.00000 83 D37 0.01207 0.01436 0.000001000.00000 84 D38 0.01631 0.00433 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00424 0.01003 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 -0.01631 -0.00433 0.000001000.00000 RFO step: Lambda0=1.363830609D-06 Lambda=-1.21603418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521904 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98131 0.00319 0.00000 0.00080 0.00080 3.98211 R2 2.03002 0.00020 0.00000 0.00070 0.00070 2.03072 R3 2.02969 0.00001 0.00000 0.00009 0.00009 2.02978 R4 2.61541 -0.00116 0.00000 -0.00030 -0.00030 2.61511 R5 2.03002 0.00020 0.00000 0.00070 0.00070 2.03072 R6 2.02969 0.00001 0.00000 0.00009 0.00009 2.02978 R7 2.61541 -0.00116 0.00000 -0.00030 -0.00030 2.61511 R8 2.61543 -0.00132 0.00000 -0.00204 -0.00204 2.61339 R9 2.03533 -0.00067 0.00000 0.00028 0.00028 2.03561 R10 2.61543 -0.00132 0.00000 -0.00204 -0.00204 2.61339 R11 2.03533 -0.00067 0.00000 0.00028 0.00028 2.03561 R12 2.02986 -0.00004 0.00000 -0.00007 -0.00007 2.02979 R13 2.03049 0.00005 0.00000 0.00023 0.00023 2.03073 R14 2.03049 0.00005 0.00000 0.00023 0.00023 2.03073 R15 2.02986 -0.00004 0.00000 -0.00007 -0.00007 2.02979 R16 3.98708 0.00292 0.00000 0.00696 0.00696 3.99403 A1 1.60656 -0.00030 0.00000 0.00407 0.00406 1.61063 A2 1.76187 0.00063 0.00000 0.00069 0.00070 1.76256 A3 1.80754 0.00005 0.00000 0.00419 0.00418 1.81172 A4 1.99959 0.00003 0.00000 -0.00144 -0.00145 1.99814 A5 2.06790 0.00008 0.00000 0.00076 0.00074 2.06864 A6 2.09018 -0.00030 0.00000 -0.00389 -0.00389 2.08629 A7 1.60657 -0.00030 0.00000 0.00407 0.00406 1.61063 A8 1.76186 0.00063 0.00000 0.00069 0.00070 1.76256 A9 1.80754 0.00005 0.00000 0.00419 0.00418 1.81172 A10 1.99959 0.00003 0.00000 -0.00144 -0.00145 1.99814 A11 2.06790 0.00008 0.00000 0.00076 0.00074 2.06864 A12 2.09018 -0.00030 0.00000 -0.00388 -0.00389 2.08629 A13 2.10833 0.00134 0.00000 -0.00035 -0.00035 2.10798 A14 2.05301 -0.00066 0.00000 -0.00024 -0.00023 2.05277 A15 2.05249 -0.00068 0.00000 0.00038 0.00038 2.05287 A16 2.10833 0.00134 0.00000 -0.00035 -0.00035 2.10798 A17 2.05301 -0.00066 0.00000 -0.00024 -0.00023 2.05277 A18 2.05249 -0.00069 0.00000 0.00038 0.00038 2.05287 A19 2.08918 -0.00032 0.00000 -0.00215 -0.00215 2.08703 A20 2.06877 0.00017 0.00000 0.00146 0.00146 2.07023 A21 1.99918 0.00007 0.00000 -0.00025 -0.00025 1.99893 A22 2.06877 0.00017 0.00000 0.00146 0.00146 2.07023 A23 2.08918 -0.00032 0.00000 -0.00215 -0.00215 2.08703 A24 1.99918 0.00007 0.00000 -0.00025 -0.00025 1.99893 A25 1.80640 0.00012 0.00000 0.00314 0.00313 1.80953 A26 1.75770 0.00070 0.00000 0.00185 0.00186 1.75955 A27 1.61335 -0.00068 0.00000 -0.00330 -0.00330 1.61005 A28 1.80640 0.00012 0.00000 0.00314 0.00313 1.80953 A29 1.61335 -0.00068 0.00000 -0.00330 -0.00330 1.61005 A30 1.75770 0.00070 0.00000 0.00185 0.00186 1.75955 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 2.01604 0.00004 0.00000 -0.00045 -0.00046 2.01558 D3 -2.09383 0.00000 0.00000 -0.00277 -0.00278 -2.09661 D4 -2.01604 -0.00004 0.00000 0.00044 0.00045 -2.01559 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 2.17331 -0.00005 0.00000 -0.00232 -0.00233 2.17099 D7 2.09383 0.00000 0.00000 0.00276 0.00277 2.09660 D8 -2.17332 0.00005 0.00000 0.00231 0.00232 -2.17100 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -1.13363 0.00092 0.00000 0.00707 0.00707 -1.12656 D11 1.60719 0.00073 0.00000 0.00659 0.00659 1.61378 D12 0.61078 0.00062 0.00000 0.01464 0.01464 0.62543 D13 -2.93158 0.00043 0.00000 0.01417 0.01417 -2.91741 D14 -3.07589 0.00024 0.00000 0.00512 0.00513 -3.07076 D15 -0.33507 0.00005 0.00000 0.00465 0.00465 -0.33042 D16 1.13364 -0.00092 0.00000 -0.00706 -0.00707 1.12657 D17 -1.60718 -0.00073 0.00000 -0.00659 -0.00659 -1.61377 D18 -0.61078 -0.00062 0.00000 -0.01464 -0.01464 -0.62542 D19 2.93158 -0.00043 0.00000 -0.01416 -0.01416 2.91742 D20 3.07589 -0.00024 0.00000 -0.00512 -0.00513 3.07077 D21 0.33507 -0.00005 0.00000 -0.00464 -0.00465 0.33042 D22 -0.61905 -0.00020 0.00000 -0.00605 -0.00605 -0.62510 D23 3.06883 -0.00008 0.00000 -0.00412 -0.00412 3.06471 D24 2.92320 -0.00002 0.00000 -0.00544 -0.00544 2.91776 D25 0.32789 0.00011 0.00000 -0.00350 -0.00351 0.32439 D26 -3.06883 0.00008 0.00000 0.00412 0.00412 -3.06471 D27 0.61905 0.00020 0.00000 0.00606 0.00606 0.62511 D28 -0.32789 -0.00011 0.00000 0.00351 0.00351 -0.32439 D29 -2.92320 0.00002 0.00000 0.00545 0.00544 -2.91776 D30 1.13305 -0.00088 0.00000 -0.00760 -0.00760 1.12545 D31 -1.60789 -0.00069 0.00000 -0.00699 -0.00699 -1.61487 D32 -1.13305 0.00088 0.00000 0.00761 0.00761 -1.12544 D33 1.60788 0.00069 0.00000 0.00700 0.00699 1.61488 D34 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D35 2.09657 0.00000 0.00000 0.00111 0.00111 2.09768 D36 -2.17000 0.00001 0.00000 0.00035 0.00034 -2.16965 D37 2.16999 -0.00001 0.00000 -0.00036 -0.00036 2.16964 D38 -2.01662 -0.00001 0.00000 0.00076 0.00076 -2.01586 D39 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D40 -2.09657 0.00000 0.00000 -0.00113 -0.00112 -2.09769 D41 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D42 2.01662 0.00001 0.00000 -0.00077 -0.00077 2.01585 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.026200 0.001800 NO RMS Displacement 0.005221 0.001200 NO Predicted change in Energy=-6.024563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086990 -0.010962 -0.279572 2 6 0 -0.087019 -0.010931 1.827670 3 1 0 0.986711 -0.003548 1.870480 4 1 0 0.986741 -0.003572 -0.322349 5 1 0 -0.547213 0.937721 -0.484312 6 1 0 -0.547241 0.937761 2.032367 7 6 0 -0.753484 -1.177937 -0.609750 8 6 0 -0.753532 -1.177892 2.157860 9 6 0 -0.223185 -2.412532 1.830859 10 6 0 -0.223141 -2.412564 -0.282692 11 1 0 0.842773 -2.542349 -0.324843 12 1 0 -0.789109 -3.302951 -0.484235 13 1 0 -1.817174 -1.117564 -0.768731 14 1 0 -1.817227 -1.117505 2.316800 15 1 0 -0.789167 -3.302909 2.032407 16 1 0 0.842726 -2.542325 1.873057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107242 0.000000 3 H 2.403251 1.074609 0.000000 4 H 1.074609 2.403247 2.192830 0.000000 5 H 1.074114 2.541058 2.963774 1.807008 0.000000 6 H 2.541056 1.074114 1.807009 2.963764 2.516678 7 C 1.383858 2.783360 3.249463 2.118990 2.129387 8 C 2.783357 1.383858 2.118989 3.249464 3.391084 9 C 3.200002 2.405461 2.696039 3.450119 4.085243 10 C 2.405461 3.200000 3.450109 2.696040 3.371955 11 H 2.697115 3.450493 3.359416 2.542857 3.750784 12 H 3.372247 4.083532 4.425413 3.750434 4.247566 13 H 2.111251 3.310494 4.008521 3.049947 2.432671 14 H 3.310484 2.111250 3.049946 4.008515 3.699070 15 H 4.083530 3.372247 3.750433 4.425422 4.937141 16 H 3.450505 2.697117 2.542858 3.359437 4.427170 6 7 8 9 10 6 H 0.000000 7 C 3.391090 0.000000 8 C 2.129388 2.767610 0.000000 9 C 3.371956 2.786039 1.382944 0.000000 10 C 4.085244 1.382944 2.786041 2.113551 0.000000 11 H 4.427160 2.119157 3.251730 2.408355 1.074613 12 H 4.937148 2.129016 3.390842 2.544165 1.074117 13 H 3.699086 1.077198 3.114468 3.312946 2.110498 14 H 2.432671 3.114466 1.077198 2.110499 3.312951 15 H 4.247566 3.390837 2.129016 1.074117 2.544167 16 H 3.750785 3.251734 2.119158 1.074613 2.408353 11 12 13 14 15 11 H 0.000000 12 H 1.807473 0.000000 13 H 3.049978 2.431825 0.000000 14 H 4.010494 3.698513 3.085531 0.000000 15 H 2.966195 2.516642 3.698501 2.431826 0.000000 16 H 2.197901 2.966187 4.010494 3.049979 1.807473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053619 1.202815 0.180138 2 6 0 -1.053622 1.202812 0.180145 3 1 0 -1.096415 1.271057 1.251730 4 1 0 1.096415 1.271069 1.251723 5 1 0 1.258336 2.123883 -0.333134 6 1 0 -1.258342 2.123882 -0.333119 7 6 0 1.383805 -0.000065 -0.419128 8 6 0 -1.383804 -0.000065 -0.419129 9 6 0 -1.056775 -1.202647 0.180357 10 6 0 1.056777 -1.202643 0.180364 11 1 0 1.098948 -1.271787 1.251922 12 1 0 1.258325 -2.123683 -0.334216 13 1 0 1.542767 -0.000092 -1.484533 14 1 0 -1.542764 -0.000085 -1.484534 15 1 0 -1.258318 -2.123683 -0.334232 16 1 0 -1.098952 -1.271799 1.251913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483570 3.8165051 2.4114372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5699116384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602600550 A.U. after 10 cycles Convg = 0.8133D-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 -0.000916396 0.000750460 -0.001825181 2 6 -0.000916562 0.000750550 0.001825008 3 1 -0.000024977 0.000022436 -0.000095349 4 1 -0.000024986 0.000022384 0.000095257 5 1 -0.000030385 0.000047860 -0.000194741 6 1 -0.000030426 0.000047855 0.000194769 7 6 0.001544838 -0.000758351 0.001294610 8 6 0.001544843 -0.000758482 -0.001294482 9 6 -0.001348905 -0.000044816 0.003139551 10 6 -0.001348762 -0.000044973 -0.003139547 11 1 -0.000065943 0.000038976 0.000437087 12 1 0.000005635 -0.000016509 -0.000239576 13 1 0.000836164 -0.000039845 -0.000483235 14 1 0.000836139 -0.000040055 0.000483316 15 1 0.000005648 -0.000016508 0.000239580 16 1 -0.000065926 0.000039017 -0.000437065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139551 RMS 0.000963720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002419373 RMS 0.000552711 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 --- -0.17830 0.00586 0.01069 0.01390 0.02007 Eigenvalues --- 0.03449 0.04164 0.04625 0.05301 0.06205 Eigenvalues --- 0.06342 0.06449 0.06652 0.06694 0.07197 Eigenvalues --- 0.07879 0.08164 0.08272 0.08344 0.08639 Eigenvalues --- 0.09890 0.09992 0.14803 0.14804 0.16003 Eigenvalues --- 0.16024 0.19230 0.31875 0.34434 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34453 Eigenvalues --- 0.34495 0.34597 0.37952 0.38528 0.40548 Eigenvalues --- 0.40628 0.525941000.000001000.000001000.00000 Eigenvalues --- 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 0.58791 0.00193 -0.00012 -0.20104 0.00193 R6 R7 R8 R9 R10 1 -0.00012 -0.20104 0.17707 -0.00091 0.17707 R11 R12 R13 R14 R15 1 -0.00090 0.00166 0.00068 0.00068 0.00166 R16 A1 A2 A3 A4 1 -0.57601 -0.01596 -0.00679 -0.09701 0.00647 A5 A6 A7 A8 A9 1 0.02307 0.03539 -0.01599 -0.00678 -0.09699 A10 A11 A12 A13 A14 1 0.00647 0.02307 0.03538 0.00298 -0.01406 A15 A16 A17 A18 A19 1 0.00905 0.00297 -0.01405 0.00905 -0.02770 A20 A21 A22 A23 A24 1 -0.03150 -0.00716 -0.03150 -0.02770 -0.00716 A25 A26 A27 A28 A29 1 0.09680 0.01310 0.01303 0.09678 0.01305 A30 D1 D2 D3 D4 1 0.01309 0.00001 0.00199 -0.00093 -0.00197 D5 D6 D7 D8 D9 1 0.00001 -0.00291 0.00095 0.00293 0.00001 D10 D11 D12 D13 D14 1 0.05115 0.04751 -0.01777 -0.02140 0.11080 D15 D16 D17 D18 D19 1 0.10716 -0.05118 -0.04754 0.01776 0.02140 D20 D21 D22 D23 D24 1 -0.11081 -0.10717 -0.01430 0.11926 -0.00554 D25 D26 D27 D28 D29 1 0.12803 -0.11926 0.01430 -0.12803 0.00553 D30 D31 D32 D33 D34 1 0.04827 0.05704 -0.04825 -0.05702 0.00000 D35 D36 D37 D38 D39 1 -0.01087 -0.01346 0.01347 0.00260 0.00001 D40 D41 D42 1 0.01088 0.00001 -0.00258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58175 0.58791 -0.00074 -0.17830 2 R2 -0.00305 0.00193 0.00000 0.00586 3 R3 -0.00414 -0.00012 -0.00125 0.01069 4 R4 -0.05324 -0.20104 0.00000 0.01390 5 R5 -0.00305 0.00193 0.00000 0.02007 6 R6 -0.00414 -0.00012 -0.00031 0.03449 7 R7 -0.05324 -0.20104 0.00000 0.04164 8 R8 0.05306 0.17707 -0.00039 0.04625 9 R9 -0.00004 -0.00091 0.00000 0.05301 10 R10 0.05307 0.17707 0.00000 0.06205 11 R11 -0.00004 -0.00090 0.00023 0.06342 12 R12 0.00404 0.00166 0.00000 0.06449 13 R13 0.00295 0.00068 0.00000 0.06652 14 R14 0.00295 0.00068 0.00012 0.06694 15 R15 0.00404 0.00166 0.00009 0.07197 16 R16 -0.58361 -0.57601 0.00000 0.07879 17 A1 -0.00160 -0.01596 0.00021 0.08164 18 A2 -0.04287 -0.00679 0.00000 0.08272 19 A3 -0.10919 -0.09701 0.00026 0.08344 20 A4 0.02198 0.00647 0.00000 0.08639 21 A5 0.01636 0.02307 0.00024 0.09890 22 A6 0.04532 0.03539 -0.00004 0.09992 23 A7 -0.00162 -0.01599 0.00000 0.14803 24 A8 -0.04285 -0.00678 0.00002 0.14804 25 A9 -0.10918 -0.09699 0.00006 0.16003 26 A10 0.02199 0.00647 0.00000 0.16024 27 A11 0.01635 0.02307 0.00000 0.19230 28 A12 0.04531 0.03538 0.00166 0.31875 29 A13 -0.00014 0.00298 -0.00006 0.34434 30 A14 0.00674 -0.01406 0.00000 0.34437 31 A15 -0.00680 0.00905 0.00000 0.34437 32 A16 -0.00014 0.00297 -0.00007 0.34440 33 A17 0.00674 -0.01405 0.00000 0.34441 34 A18 -0.00680 0.00905 0.00000 0.34441 35 A19 -0.04489 -0.02770 -0.00014 0.34453 36 A20 -0.01601 -0.03150 -0.00001 0.34495 37 A21 -0.02175 -0.00716 0.00000 0.34597 38 A22 -0.01600 -0.03150 0.00042 0.37952 39 A23 -0.04489 -0.02770 0.00000 0.38528 40 A24 -0.02175 -0.00716 0.00001 0.40548 41 A25 0.11033 0.09680 0.00229 0.40628 42 A26 0.04269 0.01310 -0.00401 0.52594 43 A27 0.00044 0.01303 0.000001000.00000 44 A28 0.11032 0.09678 0.000001000.00000 45 A29 0.00046 0.01305 0.000001000.00000 46 A30 0.04267 0.01309 0.000001000.00000 47 D1 -0.00001 0.00001 0.000001000.00000 48 D2 0.01636 0.00199 0.000001000.00000 49 D3 0.00397 -0.00093 0.000001000.00000 50 D4 -0.01637 -0.00197 0.000001000.00000 51 D5 0.00000 0.00001 0.000001000.00000 52 D6 -0.01239 -0.00291 0.000001000.00000 53 D7 -0.00397 0.00095 0.000001000.00000 54 D8 0.01239 0.00293 0.000001000.00000 55 D9 0.00001 0.00001 0.000001000.00000 56 D10 0.05741 0.05115 0.000001000.00000 57 D11 0.05534 0.04751 0.000001000.00000 58 D12 -0.00403 -0.01777 0.000001000.00000 59 D13 -0.00610 -0.02140 0.000001000.00000 60 D14 0.16584 0.11080 0.000001000.00000 61 D15 0.16378 0.10716 0.000001000.00000 62 D16 -0.05743 -0.05118 0.000001000.00000 63 D17 -0.05538 -0.04754 0.000001000.00000 64 D18 0.00403 0.01776 0.000001000.00000 65 D19 0.00608 0.02140 0.000001000.00000 66 D20 -0.16584 -0.11081 0.000001000.00000 67 D21 -0.16379 -0.10717 0.000001000.00000 68 D22 -0.00585 -0.01430 0.000001000.00000 69 D23 0.16432 0.11926 0.000001000.00000 70 D24 -0.00679 -0.00554 0.000001000.00000 71 D25 0.16338 0.12803 0.000001000.00000 72 D26 -0.16432 -0.11926 0.000001000.00000 73 D27 0.00585 0.01430 0.000001000.00000 74 D28 -0.16337 -0.12803 0.000001000.00000 75 D29 0.00681 0.00553 0.000001000.00000 76 D30 0.05521 0.04827 0.000001000.00000 77 D31 0.05427 0.05704 0.000001000.00000 78 D32 -0.05519 -0.04825 0.000001000.00000 79 D33 -0.05423 -0.05702 0.000001000.00000 80 D34 -0.00001 0.00000 0.000001000.00000 81 D35 0.00403 -0.01087 0.000001000.00000 82 D36 -0.01246 -0.01346 0.000001000.00000 83 D37 0.01245 0.01347 0.000001000.00000 84 D38 0.01649 0.00260 0.000001000.00000 85 D39 0.00000 0.00001 0.000001000.00000 86 D40 -0.00403 0.01088 0.000001000.00000 87 D41 0.00000 0.00001 0.000001000.00000 88 D42 -0.01648 -0.00258 0.000001000.00000 RFO step: Lambda0=3.072111007D-06 Lambda=-2.06102747D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01396318 RMS(Int)= 0.00014131 Iteration 2 RMS(Cart)= 0.00013927 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98211 0.00164 0.00000 -0.00016 -0.00015 3.98196 R2 2.03072 -0.00003 0.00000 0.00015 0.00015 2.03086 R3 2.02978 0.00009 0.00000 0.00095 0.00095 2.03074 R4 2.61511 0.00016 0.00000 0.00108 0.00108 2.61620 R5 2.03072 -0.00003 0.00000 0.00015 0.00015 2.03086 R6 2.02978 0.00009 0.00000 0.00095 0.00095 2.03074 R7 2.61511 0.00016 0.00000 0.00108 0.00108 2.61620 R8 2.61339 -0.00064 0.00000 0.00102 0.00102 2.61440 R9 2.03561 -0.00076 0.00000 -0.00172 -0.00172 2.03389 R10 2.61339 -0.00064 0.00000 0.00102 0.00102 2.61440 R11 2.03561 -0.00076 0.00000 -0.00172 -0.00172 2.03389 R12 2.02979 0.00006 0.00000 0.00058 0.00058 2.03037 R13 2.03073 -0.00009 0.00000 -0.00062 -0.00062 2.03010 R14 2.03073 -0.00009 0.00000 -0.00062 -0.00062 2.03010 R15 2.02979 0.00006 0.00000 0.00058 0.00058 2.03037 R16 3.99403 0.00242 0.00000 -0.00374 -0.00374 3.99029 A1 1.61063 -0.00031 0.00000 0.00554 0.00554 1.61617 A2 1.76256 0.00052 0.00000 -0.00050 -0.00048 1.76208 A3 1.81172 -0.00024 0.00000 0.00076 0.00070 1.81242 A4 1.99814 -0.00001 0.00000 -0.00276 -0.00277 1.99537 A5 2.06864 0.00006 0.00000 0.00339 0.00338 2.07202 A6 2.08629 -0.00004 0.00000 -0.00350 -0.00349 2.08280 A7 1.61063 -0.00031 0.00000 0.00554 0.00555 1.61618 A8 1.76256 0.00052 0.00000 -0.00050 -0.00049 1.76207 A9 1.81172 -0.00024 0.00000 0.00075 0.00070 1.81241 A10 1.99814 -0.00001 0.00000 -0.00276 -0.00277 1.99537 A11 2.06864 0.00006 0.00000 0.00338 0.00337 2.07201 A12 2.08629 -0.00004 0.00000 -0.00349 -0.00348 2.08281 A13 2.10798 0.00197 0.00000 0.01559 0.01548 2.12346 A14 2.05277 -0.00091 0.00000 -0.00553 -0.00561 2.04716 A15 2.05287 -0.00094 0.00000 -0.00235 -0.00241 2.05046 A16 2.10798 0.00197 0.00000 0.01559 0.01548 2.12346 A17 2.05277 -0.00091 0.00000 -0.00553 -0.00561 2.04716 A18 2.05287 -0.00094 0.00000 -0.00235 -0.00241 2.05047 A19 2.08703 -0.00003 0.00000 0.00105 0.00103 2.08806 A20 2.07023 0.00012 0.00000 0.00136 0.00135 2.07158 A21 1.99893 0.00001 0.00000 -0.00083 -0.00081 1.99812 A22 2.07023 0.00012 0.00000 0.00135 0.00134 2.07157 A23 2.08703 -0.00003 0.00000 0.00105 0.00104 2.08807 A24 1.99893 0.00001 0.00000 -0.00083 -0.00080 1.99812 A25 1.80953 -0.00032 0.00000 0.00147 0.00141 1.81095 A26 1.75955 0.00060 0.00000 0.00717 0.00719 1.76675 A27 1.61005 -0.00050 0.00000 -0.01234 -0.01233 1.59772 A28 1.80953 -0.00032 0.00000 0.00146 0.00141 1.81094 A29 1.61005 -0.00050 0.00000 -0.01233 -0.01232 1.59773 A30 1.75955 0.00060 0.00000 0.00716 0.00719 1.76674 D1 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D2 2.01558 -0.00001 0.00000 -0.00165 -0.00165 2.01392 D3 -2.09661 0.00007 0.00000 -0.00543 -0.00543 -2.10205 D4 -2.01559 0.00001 0.00000 0.00156 0.00156 -2.01403 D5 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D6 2.17099 0.00008 0.00000 -0.00382 -0.00383 2.16716 D7 2.09660 -0.00007 0.00000 0.00534 0.00535 2.10195 D8 -2.17100 -0.00008 0.00000 0.00373 0.00374 -2.16726 D9 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D10 -1.12656 0.00050 0.00000 0.01116 0.01117 -1.11540 D11 1.61378 0.00058 0.00000 0.03168 0.03167 1.64545 D12 0.62543 0.00002 0.00000 0.01938 0.01939 0.64482 D13 -2.91741 0.00010 0.00000 0.03991 0.03989 -2.87752 D14 -3.07076 0.00004 0.00000 0.01295 0.01297 -3.05779 D15 -0.33042 0.00012 0.00000 0.03347 0.03347 -0.29695 D16 1.12657 -0.00050 0.00000 -0.01112 -0.01113 1.11544 D17 -1.61377 -0.00058 0.00000 -0.03165 -0.03163 -1.64540 D18 -0.62542 -0.00002 0.00000 -0.01935 -0.01935 -0.64478 D19 2.91742 -0.00010 0.00000 -0.03987 -0.03986 2.87756 D20 3.07077 -0.00004 0.00000 -0.01292 -0.01293 3.05783 D21 0.33042 -0.00012 0.00000 -0.03344 -0.03344 0.29698 D22 -0.62510 0.00020 0.00000 0.00261 0.00262 -0.62248 D23 3.06471 -0.00002 0.00000 -0.00027 -0.00027 3.06444 D24 2.91776 0.00011 0.00000 -0.01721 -0.01722 2.90054 D25 0.32439 -0.00011 0.00000 -0.02009 -0.02011 0.30428 D26 -3.06471 0.00002 0.00000 0.00030 0.00031 -3.06440 D27 0.62511 -0.00020 0.00000 -0.00257 -0.00258 0.62253 D28 -0.32439 0.00011 0.00000 0.02012 0.02015 -0.30424 D29 -2.91776 -0.00011 0.00000 0.01725 0.01726 -2.90050 D30 1.12545 -0.00054 0.00000 -0.01073 -0.01074 1.11471 D31 -1.61487 -0.00063 0.00000 -0.03055 -0.03058 -1.64545 D32 -1.12544 0.00054 0.00000 0.01077 0.01079 -1.11466 D33 1.61488 0.00063 0.00000 0.03059 0.03063 1.64550 D34 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D35 2.09768 -0.00008 0.00000 -0.00211 -0.00210 2.09558 D36 -2.16965 -0.00010 0.00000 -0.00483 -0.00485 -2.17450 D37 2.16964 0.00010 0.00000 0.00474 0.00476 2.17440 D38 -2.01586 0.00002 0.00000 0.00268 0.00270 -2.01316 D39 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D40 -2.09769 0.00008 0.00000 0.00202 0.00201 -2.09568 D41 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D42 2.01585 -0.00002 0.00000 -0.00277 -0.00280 2.01305 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.055575 0.001800 NO RMS Displacement 0.013933 0.001200 NO Predicted change in Energy=-1.032963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086384 -0.006248 -0.279534 2 6 0 -0.086377 -0.006229 1.827626 3 1 0 0.986982 0.015577 1.876376 4 1 0 0.986973 0.015614 -0.328286 5 1 0 -0.558107 0.937436 -0.483849 6 1 0 -0.558050 0.937484 2.031919 7 6 0 -0.743583 -1.178858 -0.610783 8 6 0 -0.743631 -1.178802 2.158894 9 6 0 -0.226507 -2.419104 1.829871 10 6 0 -0.226422 -2.419128 -0.281699 11 1 0 0.838445 -2.558095 -0.310588 12 1 0 -0.796956 -3.305197 -0.490895 13 1 0 -1.801556 -1.115673 -0.798134 14 1 0 -1.801607 -1.115568 2.346209 15 1 0 -0.797103 -3.305138 2.039050 16 1 0 0.838350 -2.558130 1.858839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107160 0.000000 3 H 2.408431 1.074686 0.000000 4 H 1.074686 2.408425 2.204662 0.000000 5 H 1.074619 2.540856 2.967791 1.805887 0.000000 6 H 2.540850 1.074619 1.805888 2.967745 2.515768 7 C 1.384432 2.784388 3.256914 2.121649 2.128196 8 C 2.784383 1.384431 2.121645 3.256944 3.390719 9 C 3.207975 2.416942 2.720733 3.472467 4.090186 10 C 2.416942 3.207951 3.472380 2.720748 3.378965 11 H 2.714443 3.455326 3.380631 2.578052 3.768172 12 H 3.381221 4.094344 4.451286 3.773146 4.249358 13 H 2.107507 3.326758 4.026000 3.045729 2.420785 14 H 3.326727 2.107505 3.045728 4.026000 3.710841 15 H 4.094341 3.381217 3.773137 4.451359 4.941818 16 H 3.455413 2.714460 2.578055 3.380793 4.433651 6 7 8 9 10 6 H 0.000000 7 C 3.390753 0.000000 8 C 2.128199 2.769677 0.000000 9 C 3.378969 2.786103 1.383482 0.000000 10 C 4.090190 1.383481 2.786110 2.111570 0.000000 11 H 4.433578 2.120194 3.240950 2.394788 1.074285 12 H 4.941864 2.130385 3.397909 2.548829 1.074426 13 H 3.710925 1.076290 3.141211 3.329583 2.108731 14 H 2.420792 3.141214 1.076290 2.108733 3.329622 15 H 4.249357 3.397873 2.130381 1.074426 2.548836 16 H 3.768184 3.240977 2.120199 1.074285 2.394778 11 12 13 14 15 11 H 0.000000 12 H 1.806988 0.000000 13 H 3.047603 2.428505 0.000000 14 H 4.013643 3.721957 3.144343 0.000000 15 H 2.958697 2.529944 3.721866 2.428496 0.000000 16 H 2.169427 2.958645 4.013638 3.047604 1.806988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053617 -1.208198 0.177800 2 6 0 1.053544 -1.208245 0.177846 3 1 0 1.102273 -1.291820 1.248169 4 1 0 -1.102389 -1.291828 1.248116 5 1 0 -1.257933 -2.123151 -0.347483 6 1 0 1.257835 -2.123235 -0.347381 7 6 0 -1.384838 0.000314 -0.410794 8 6 0 1.384839 0.000224 -0.410793 9 6 0 1.055821 1.208697 0.176885 10 6 0 -1.055749 1.208743 0.176931 11 1 0 -1.084658 1.286164 1.248033 12 1 0 -1.264923 2.126197 -0.341639 13 1 0 -1.572169 -0.001844 -1.470654 14 1 0 1.572174 -0.001988 -1.470651 15 1 0 1.265021 2.126112 -0.341742 16 1 0 1.084769 1.286175 1.247981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5257336 3.8196656 2.3993335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3320124767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602601016 A.U. after 14 cycles Convg = 0.1544D-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 -0.000035696 -0.000290208 -0.001252104 2 6 -0.000035555 -0.000290427 0.001252621 3 1 0.000046579 -0.000311242 -0.001014121 4 1 0.000046487 -0.000311628 0.001014492 5 1 0.000109671 -0.000363810 -0.000533084 6 1 0.000109282 -0.000363992 0.000532670 7 6 0.000458675 -0.001326186 -0.001052396 8 6 0.000458367 -0.001325973 0.001052352 9 6 -0.000300869 0.002038295 0.003418509 10 6 -0.000300884 0.002038319 -0.003418908 11 1 0.000093865 0.000093958 -0.000047142 12 1 -0.000091515 0.000426578 -0.000211846 13 1 -0.000280591 -0.000267119 0.000792087 14 1 -0.000280503 -0.000267261 -0.000792218 15 1 -0.000091125 0.000426328 0.000212316 16 1 0.000093812 0.000094368 0.000046769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418908 RMS 0.000984293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003399711 RMS 0.000632941 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 12 13 14 15 Eigenvalues --- -0.18007 0.00587 0.01384 0.01613 0.01986 Eigenvalues --- 0.03304 0.04118 0.04428 0.05298 0.06212 Eigenvalues --- 0.06287 0.06437 0.06665 0.06769 0.07176 Eigenvalues --- 0.07867 0.08153 0.08282 0.08328 0.08667 Eigenvalues --- 0.09887 0.10018 0.14938 0.14941 0.16030 Eigenvalues --- 0.16393 0.19327 0.31450 0.34434 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34454 Eigenvalues --- 0.34497 0.34597 0.37936 0.38514 0.40315 Eigenvalues --- 0.40600 0.507821000.000001000.000001000.00000 Eigenvalues --- 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 0.58392 0.00166 -0.00019 -0.19992 0.00166 R6 R7 R8 R9 R10 1 -0.00019 -0.19992 0.17883 -0.00121 0.17883 R11 R12 R13 R14 R15 1 -0.00120 0.00182 0.00080 0.00080 0.00182 R16 A1 A2 A3 A4 1 -0.57783 -0.01880 -0.00658 -0.10008 0.00839 A5 A6 A7 A8 A9 1 0.02057 0.03963 -0.01883 -0.00656 -0.10006 A10 A11 A12 A13 A14 1 0.00839 0.02057 0.03962 -0.00079 -0.01385 A15 A16 A17 A18 A19 1 0.00831 -0.00080 -0.01384 0.00831 -0.02696 A20 A21 A22 A23 A24 1 -0.03197 -0.00665 -0.03196 -0.02696 -0.00666 A25 A26 A27 A28 A29 1 0.09306 0.00849 0.02090 0.09306 0.02092 A30 D1 D2 D3 D4 1 0.00848 0.00005 0.00330 0.00411 -0.00321 D5 D6 D7 D8 D9 1 0.00004 0.00086 -0.00402 -0.00077 0.00004 D10 D11 D12 D13 D14 1 0.04050 0.02359 -0.03519 -0.05210 0.09950 D15 D16 D17 D18 D19 1 0.08259 -0.04056 -0.02364 0.03516 0.05207 D20 D21 D22 D23 D24 1 -0.09953 -0.08262 -0.01323 0.11970 0.00831 D25 D26 D27 D28 D29 1 0.14125 -0.11973 0.01320 -0.14128 -0.00835 D30 D31 D32 D33 D34 1 0.05625 0.07779 -0.05626 -0.07781 0.00003 D35 D36 D37 D38 D39 1 -0.01100 -0.01192 0.01200 0.00097 0.00005 D40 D41 D42 1 0.01108 0.00005 -0.00088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58325 0.58392 -0.00188 -0.18007 2 R2 -0.00301 0.00166 0.00000 0.00587 3 R3 -0.00410 -0.00019 0.00000 0.01384 4 R4 -0.05303 -0.19992 0.00057 0.01613 5 R5 -0.00301 0.00166 0.00000 0.01986 6 R6 -0.00410 -0.00019 -0.00056 0.03304 7 R7 -0.05303 -0.19992 0.00000 0.04118 8 R8 0.05301 0.17883 0.00028 0.04428 9 R9 0.00000 -0.00121 0.00000 0.05298 10 R10 0.05302 0.17883 0.00000 0.06212 11 R11 -0.00001 -0.00120 0.00033 0.06287 12 R12 0.00408 0.00182 0.00000 0.06437 13 R13 0.00300 0.00080 0.00000 0.06665 14 R14 0.00300 0.00080 0.00074 0.06769 15 R15 0.00408 0.00182 -0.00006 0.07176 16 R16 -0.58350 -0.57783 0.00000 0.07867 17 A1 -0.00005 -0.01880 -0.00015 0.08153 18 A2 -0.04383 -0.00658 0.00000 0.08282 19 A3 -0.10982 -0.10008 0.00055 0.08328 20 A4 0.02221 0.00839 0.00000 0.08667 21 A5 0.01695 0.02057 0.00058 0.09887 22 A6 0.04543 0.03963 0.00079 0.10018 23 A7 -0.00007 -0.01883 0.00000 0.14938 24 A8 -0.04381 -0.00656 0.00005 0.14941 25 A9 -0.10981 -0.10006 0.00000 0.16030 26 A10 0.02221 0.00839 -0.00362 0.16393 27 A11 0.01695 0.02057 0.00000 0.19327 28 A12 0.04543 0.03962 -0.00001 0.31450 29 A13 0.00006 -0.00079 0.00000 0.34434 30 A14 0.00653 -0.01385 0.00000 0.34437 31 A15 -0.00661 0.00831 0.00000 0.34437 32 A16 0.00006 -0.00080 0.00008 0.34439 33 A17 0.00654 -0.01384 0.00000 0.34441 34 A18 -0.00661 0.00831 0.00000 0.34441 35 A19 -0.04548 -0.02696 0.00036 0.34454 36 A20 -0.01524 -0.03197 -0.00025 0.34497 37 A21 -0.02137 -0.00665 0.00000 0.34597 38 A22 -0.01523 -0.03196 0.00096 0.37936 39 A23 -0.04548 -0.02696 0.00000 0.38514 40 A24 -0.02137 -0.00666 0.00192 0.40315 41 A25 0.10992 0.09306 0.00000 0.40600 42 A26 0.04318 0.00849 -0.00334 0.50782 43 A27 0.00015 0.02090 0.000001000.00000 44 A28 0.10991 0.09306 0.000001000.00000 45 A29 0.00017 0.02092 0.000001000.00000 46 A30 0.04316 0.00848 0.000001000.00000 47 D1 0.00000 0.00005 0.000001000.00000 48 D2 0.01660 0.00330 0.000001000.00000 49 D3 0.00393 0.00411 0.000001000.00000 50 D4 -0.01660 -0.00321 0.000001000.00000 51 D5 0.00000 0.00004 0.000001000.00000 52 D6 -0.01266 0.00086 0.000001000.00000 53 D7 -0.00393 -0.00402 0.000001000.00000 54 D8 0.01267 -0.00077 0.000001000.00000 55 D9 0.00001 0.00004 0.000001000.00000 56 D10 0.05520 0.04050 0.000001000.00000 57 D11 0.05378 0.02359 0.000001000.00000 58 D12 -0.00528 -0.03519 0.000001000.00000 59 D13 -0.00670 -0.05210 0.000001000.00000 60 D14 0.16458 0.09950 0.000001000.00000 61 D15 0.16316 0.08259 0.000001000.00000 62 D16 -0.05522 -0.04056 0.000001000.00000 63 D17 -0.05382 -0.02364 0.000001000.00000 64 D18 0.00528 0.03516 0.000001000.00000 65 D19 0.00668 0.05207 0.000001000.00000 66 D20 -0.16458 -0.09953 0.000001000.00000 67 D21 -0.16318 -0.08262 0.000001000.00000 68 D22 -0.00562 -0.01323 0.000001000.00000 69 D23 0.16464 0.11970 0.000001000.00000 70 D24 -0.00693 0.00831 0.000001000.00000 71 D25 0.16333 0.14125 0.000001000.00000 72 D26 -0.16464 -0.11973 0.000001000.00000 73 D27 0.00562 0.01320 0.000001000.00000 74 D28 -0.16331 -0.14128 0.000001000.00000 75 D29 0.00695 -0.00835 0.000001000.00000 76 D30 0.05492 0.05625 0.000001000.00000 77 D31 0.05361 0.07779 0.000001000.00000 78 D32 -0.05490 -0.05626 0.000001000.00000 79 D33 -0.05357 -0.07781 0.000001000.00000 80 D34 -0.00001 0.00003 0.000001000.00000 81 D35 0.00315 -0.01100 0.000001000.00000 82 D36 -0.01342 -0.01192 0.000001000.00000 83 D37 0.01341 0.01200 0.000001000.00000 84 D38 0.01657 0.00097 0.000001000.00000 85 D39 0.00000 0.00005 0.000001000.00000 86 D40 -0.00315 0.01108 0.000001000.00000 87 D41 0.00000 0.00005 0.000001000.00000 88 D42 -0.01656 -0.00088 0.000001000.00000 RFO step: Lambda0=1.969281042D-05 Lambda=-1.68290452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624616 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98196 0.00131 0.00000 0.01670 0.01670 3.99866 R2 2.03086 -0.00001 0.00000 -0.00010 -0.00010 2.03077 R3 2.03074 -0.00027 0.00000 -0.00076 -0.00076 2.02998 R4 2.61620 -0.00063 0.00000 -0.00255 -0.00255 2.61365 R5 2.03086 -0.00001 0.00000 -0.00009 -0.00009 2.03077 R6 2.03074 -0.00027 0.00000 -0.00076 -0.00076 2.02998 R7 2.61620 -0.00063 0.00000 -0.00255 -0.00255 2.61364 R8 2.61440 -0.00247 0.00000 -0.00150 -0.00150 2.61290 R9 2.03389 0.00012 0.00000 0.00142 0.00142 2.03531 R10 2.61440 -0.00247 0.00000 -0.00150 -0.00150 2.61291 R11 2.03389 0.00012 0.00000 0.00142 0.00142 2.03531 R12 2.03037 -0.00026 0.00000 -0.00064 -0.00064 2.02973 R13 2.03010 0.00008 0.00000 0.00024 0.00024 2.03034 R14 2.03010 0.00008 0.00000 0.00024 0.00024 2.03034 R15 2.03037 -0.00026 0.00000 -0.00064 -0.00064 2.02973 R16 3.99029 0.00340 0.00000 0.00943 0.00944 3.99973 A1 1.61617 -0.00074 0.00000 -0.00466 -0.00465 1.61152 A2 1.76208 0.00017 0.00000 -0.00185 -0.00184 1.76024 A3 1.81242 0.00050 0.00000 -0.00051 -0.00052 1.81190 A4 1.99537 0.00021 0.00000 0.00224 0.00223 1.99760 A5 2.07202 0.00008 0.00000 0.00060 0.00059 2.07261 A6 2.08280 -0.00026 0.00000 0.00089 0.00088 2.08368 A7 1.61618 -0.00074 0.00000 -0.00465 -0.00465 1.61153 A8 1.76207 0.00017 0.00000 -0.00185 -0.00184 1.76023 A9 1.81241 0.00050 0.00000 -0.00051 -0.00052 1.81189 A10 1.99537 0.00021 0.00000 0.00224 0.00223 1.99760 A11 2.07201 0.00008 0.00000 0.00060 0.00059 2.07260 A12 2.08281 -0.00026 0.00000 0.00089 0.00089 2.08369 A13 2.12346 -0.00110 0.00000 -0.00924 -0.00926 2.11420 A14 2.04716 0.00065 0.00000 0.00425 0.00424 2.05141 A15 2.05046 0.00033 0.00000 0.00259 0.00259 2.05305 A16 2.12346 -0.00110 0.00000 -0.00924 -0.00926 2.11420 A17 2.04716 0.00065 0.00000 0.00425 0.00424 2.05140 A18 2.05047 0.00033 0.00000 0.00259 0.00259 2.05305 A19 2.08806 -0.00030 0.00000 -0.00160 -0.00160 2.08646 A20 2.07158 0.00000 0.00000 -0.00037 -0.00038 2.07120 A21 1.99812 0.00015 0.00000 0.00077 0.00077 1.99889 A22 2.07157 0.00000 0.00000 -0.00038 -0.00038 2.07119 A23 2.08807 -0.00030 0.00000 -0.00159 -0.00159 2.08647 A24 1.99812 0.00015 0.00000 0.00077 0.00077 1.99890 A25 1.81095 0.00026 0.00000 0.00082 0.00081 1.81175 A26 1.76675 0.00018 0.00000 -0.00227 -0.00226 1.76449 A27 1.59772 -0.00014 0.00000 0.00406 0.00406 1.60179 A28 1.81094 0.00026 0.00000 0.00082 0.00081 1.81175 A29 1.59773 -0.00014 0.00000 0.00406 0.00407 1.60180 A30 1.76674 0.00018 0.00000 -0.00227 -0.00226 1.76448 D1 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D2 2.01392 0.00007 0.00000 0.00093 0.00093 2.01486 D3 -2.10205 0.00005 0.00000 0.00091 0.00091 -2.10114 D4 -2.01403 -0.00007 0.00000 -0.00096 -0.00096 -2.01499 D5 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D6 2.16716 -0.00002 0.00000 -0.00003 -0.00004 2.16713 D7 2.10195 -0.00005 0.00000 -0.00094 -0.00094 2.10100 D8 -2.16726 0.00002 0.00000 0.00000 0.00000 -2.16726 D9 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D10 -1.11540 0.00012 0.00000 -0.00465 -0.00464 -1.12004 D11 1.64545 -0.00016 0.00000 -0.01100 -0.01100 1.63445 D12 0.64482 -0.00043 0.00000 -0.01031 -0.01030 0.63451 D13 -2.87752 -0.00072 0.00000 -0.01666 -0.01666 -2.89419 D14 -3.05779 -0.00032 0.00000 -0.00242 -0.00241 -3.06021 D15 -0.29695 -0.00060 0.00000 -0.00877 -0.00877 -0.30572 D16 1.11544 -0.00012 0.00000 0.00467 0.00466 1.12010 D17 -1.64540 0.00016 0.00000 0.01102 0.01101 -1.63439 D18 -0.64478 0.00043 0.00000 0.01032 0.01032 -0.63446 D19 2.87756 0.00072 0.00000 0.01667 0.01667 2.89424 D20 3.05783 0.00032 0.00000 0.00243 0.00242 3.06025 D21 0.29698 0.00060 0.00000 0.00878 0.00878 0.30576 D22 -0.62248 -0.00023 0.00000 0.00013 0.00013 -0.62235 D23 3.06444 0.00002 0.00000 0.00229 0.00228 3.06673 D24 2.90054 -0.00001 0.00000 0.00615 0.00615 2.90670 D25 0.30428 0.00024 0.00000 0.00831 0.00831 0.31259 D26 -3.06440 -0.00002 0.00000 -0.00228 -0.00228 -3.06668 D27 0.62253 0.00023 0.00000 -0.00012 -0.00012 0.62241 D28 -0.30424 -0.00024 0.00000 -0.00830 -0.00830 -0.31254 D29 -2.90050 0.00001 0.00000 -0.00614 -0.00614 -2.90664 D30 1.11471 -0.00024 0.00000 0.00532 0.00532 1.12003 D31 -1.64545 -0.00002 0.00000 0.01135 0.01135 -1.63411 D32 -1.11466 0.00024 0.00000 -0.00531 -0.00531 -1.11997 D33 1.64550 0.00002 0.00000 -0.01133 -0.01133 1.63417 D34 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D35 2.09558 0.00000 0.00000 0.00095 0.00095 2.09653 D36 -2.17450 0.00015 0.00000 0.00240 0.00240 -2.17210 D37 2.17440 -0.00015 0.00000 -0.00243 -0.00243 2.17197 D38 -2.01316 -0.00015 0.00000 -0.00147 -0.00147 -2.01462 D39 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D40 -2.09568 0.00000 0.00000 -0.00098 -0.00098 -2.09666 D41 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D42 2.01305 0.00015 0.00000 0.00144 0.00143 2.01448 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.019085 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-7.451386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086287 -0.010062 -0.283953 2 6 0 -0.086266 -0.010048 1.832044 3 1 0 0.987368 0.005478 1.875793 4 1 0 0.987345 0.005537 -0.327712 5 1 0 -0.553382 0.935900 -0.486244 6 1 0 -0.553294 0.935950 2.034321 7 6 0 -0.748675 -1.178441 -0.614177 8 6 0 -0.748723 -1.178380 2.162288 9 6 0 -0.225145 -2.414848 1.832368 10 6 0 -0.225047 -2.414869 -0.284195 11 1 0 0.840446 -2.548955 -0.317448 12 1 0 -0.792876 -3.302838 -0.490944 13 1 0 -1.809114 -1.116412 -0.792050 14 1 0 -1.809164 -1.116289 2.340124 15 1 0 -0.793053 -3.302772 2.039094 16 1 0 0.840335 -2.549010 1.865709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115998 0.000000 3 H 2.411945 1.074636 0.000000 4 H 1.074636 2.411935 2.203505 0.000000 5 H 1.074218 2.547052 2.969649 1.806806 0.000000 6 H 2.547044 1.074218 1.806807 2.969585 2.520565 7 C 1.383082 2.790686 3.258137 2.120762 2.127191 8 C 2.790678 1.383080 2.120756 3.258173 3.394563 9 C 3.206414 2.408807 2.707406 3.463285 4.087935 10 C 2.408807 3.206383 3.463174 2.707425 3.372874 11 H 2.702949 3.453283 3.370017 2.558733 3.757055 12 H 3.374090 4.091215 4.440232 3.760475 4.245501 13 H 2.109575 3.328381 4.024467 3.048698 2.425359 14 H 3.328337 2.109572 3.048697 4.024463 3.711715 15 H 4.091211 3.374085 3.760463 4.440326 4.939748 16 H 3.453394 2.702971 2.558735 3.370225 4.429303 6 7 8 9 10 6 H 0.000000 7 C 3.394608 0.000000 8 C 2.127196 2.776465 0.000000 9 C 3.372879 2.790765 1.382691 0.000000 10 C 4.087940 1.382689 2.790774 2.116563 0.000000 11 H 4.429209 2.119354 3.248542 2.403160 1.074411 12 H 4.939806 2.128427 3.399252 2.551201 1.074088 13 H 3.711825 1.077041 3.139488 3.329034 2.110255 14 H 2.425368 3.139490 1.077041 2.110258 3.329083 15 H 4.245500 3.399205 2.128423 1.074088 2.551211 16 H 3.757071 3.248576 2.119360 1.074411 2.403148 11 12 13 14 15 11 H 0.000000 12 H 1.807258 0.000000 13 H 3.049196 2.429787 0.000000 14 H 4.016921 3.718708 3.132174 0.000000 15 H 2.964768 2.530038 3.718592 2.429776 0.000000 16 H 2.183157 2.964700 4.016914 3.049198 1.807257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058038 -1.204219 0.179127 2 6 0 1.057960 -1.204268 0.179187 3 1 0 1.101687 -1.281399 1.250159 4 1 0 -1.101818 -1.281423 1.250092 5 1 0 -1.260333 -2.121805 -0.341505 6 1 0 1.260232 -2.121899 -0.341373 7 6 0 -1.388232 0.000262 -0.415106 8 6 0 1.388233 0.000161 -0.415105 9 6 0 1.058321 1.204540 0.178582 10 6 0 -1.058243 1.204587 0.178642 11 1 0 -1.091515 1.277289 1.250074 12 1 0 -1.264968 2.123691 -0.337282 13 1 0 -1.566085 -0.000788 -1.477360 14 1 0 1.566089 -0.000957 -1.477359 15 1 0 1.265070 2.123597 -0.337415 16 1 0 1.091642 1.277317 1.250007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439168 3.7985657 2.3996285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3157190917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602683711 A.U. after 10 cycles Convg = 0.9062D-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 -0.000691476 0.000896955 -0.001609099 2 6 -0.000691195 0.000896950 0.001609527 3 1 -0.000059060 -0.000253820 -0.000783512 4 1 -0.000059109 -0.000254328 0.000783899 5 1 0.000168145 0.000042381 -0.000395953 6 1 0.000167645 0.000042178 0.000395448 7 6 0.000762294 -0.000446381 0.000713356 8 6 0.000762146 -0.000446692 -0.000713359 9 6 -0.000706886 -0.000097780 0.002443799 10 6 -0.000706739 -0.000097860 -0.002444202 11 1 0.000008210 0.000065650 0.000147459 12 1 -0.000008977 -0.000042002 -0.000149443 13 1 0.000527627 -0.000164472 0.000363588 14 1 0.000527648 -0.000164707 -0.000363654 15 1 -0.000008483 -0.000042282 0.000149971 16 1 0.000008208 0.000066210 -0.000147825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444202 RMS 0.000736005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001719364 RMS 0.000376114 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 --- -0.17199 0.00585 0.00845 0.01386 0.01993 Eigenvalues --- 0.02239 0.04142 0.04281 0.05295 0.06214 Eigenvalues --- 0.06439 0.06477 0.06603 0.06654 0.07239 Eigenvalues --- 0.07871 0.08073 0.08163 0.08284 0.08659 Eigenvalues --- 0.09848 0.10015 0.14886 0.14889 0.16032 Eigenvalues --- 0.16316 0.19268 0.30903 0.34432 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34472 Eigenvalues --- 0.34497 0.34597 0.37634 0.38546 0.40577 Eigenvalues --- 0.41023 0.470201000.000001000.000001000.00000 Eigenvalues --- 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 -0.55137 -0.00098 -0.00063 0.19834 -0.00098 R6 R7 R8 R9 R10 1 -0.00063 0.19833 -0.18060 0.00621 -0.18059 R11 R12 R13 R14 R15 1 0.00620 -0.00302 -0.00104 -0.00104 -0.00302 R16 A1 A2 A3 A4 1 0.61367 0.02366 -0.00696 0.09628 -0.00466 A5 A6 A7 A8 A9 1 -0.01428 -0.04160 0.02370 -0.00698 0.09625 A10 A11 A12 A13 A14 1 -0.00466 -0.01429 -0.04158 -0.01505 0.02219 A15 A16 A17 A18 A19 1 0.00127 -0.01504 0.02218 0.00127 0.02737 A20 A21 A22 A23 A24 1 0.03534 0.01033 0.03532 0.02739 0.01034 A25 A26 A27 A28 A29 1 -0.09763 -0.01325 -0.02496 -0.09764 -0.02496 A30 D1 D2 D3 D4 1 -0.01325 -0.00015 -0.00040 -0.01092 0.00010 D5 D6 D7 D8 D9 1 -0.00014 -0.01067 0.01063 0.01039 -0.00014 D10 D11 D12 D13 D14 1 -0.05911 -0.03439 0.02224 0.04695 -0.09771 D15 D16 D17 D18 D19 1 -0.07300 0.05925 0.03453 -0.02211 -0.04684 D20 D21 D22 D23 D24 1 0.09782 0.07310 0.03667 -0.11139 0.00747 D25 D26 D27 D28 D29 1 -0.14058 0.11150 -0.03654 0.14070 -0.00735 D30 D31 D32 D33 D34 1 -0.03924 -0.06843 0.03935 0.06855 -0.00013 D35 D36 D37 D38 D39 1 0.01182 0.01496 -0.01524 -0.00329 -0.00015 D40 D41 D42 1 -0.01210 -0.00015 0.00299 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58323 -0.55137 0.00075 -0.17199 2 R2 -0.00299 -0.00098 -0.00001 0.00585 3 R3 -0.00408 -0.00063 -0.00067 0.00845 4 R4 -0.05307 0.19834 0.00000 0.01386 5 R5 -0.00299 -0.00098 0.00000 0.01993 6 R6 -0.00408 -0.00063 0.00079 0.02239 7 R7 -0.05307 0.19833 0.00000 0.04142 8 R8 0.05312 -0.18060 -0.00008 0.04281 9 R9 0.00001 0.00621 0.00000 0.05295 10 R10 0.05313 -0.18059 0.00000 0.06214 11 R11 0.00001 0.00620 0.00000 0.06439 12 R12 0.00410 -0.00302 0.00011 0.06477 13 R13 0.00302 -0.00104 -0.00023 0.06603 14 R14 0.00302 -0.00104 0.00000 0.06654 15 R15 0.00410 -0.00302 0.00013 0.07239 16 R16 -0.58272 0.61367 0.00000 0.07871 17 A1 -0.00026 0.02366 0.00034 0.08073 18 A2 -0.04330 -0.00696 0.00016 0.08163 19 A3 -0.11004 0.09628 0.00000 0.08284 20 A4 0.02189 -0.00466 0.00000 0.08659 21 A5 0.01641 -0.01428 0.00007 0.09848 22 A6 0.04510 -0.04160 0.00008 0.10015 23 A7 -0.00028 0.02370 0.00000 0.14886 24 A8 -0.04328 -0.00698 -0.00001 0.14889 25 A9 -0.11003 0.09625 0.00000 0.16032 26 A10 0.02190 -0.00466 0.00043 0.16316 27 A11 0.01640 -0.01429 0.00000 0.19268 28 A12 0.04509 -0.04158 0.00147 0.30903 29 A13 0.00008 -0.01505 -0.00003 0.34432 30 A14 0.00669 0.02219 0.00000 0.34437 31 A15 -0.00672 0.00127 0.00000 0.34437 32 A16 0.00008 -0.01504 0.00004 0.34438 33 A17 0.00670 0.02218 0.00000 0.34441 34 A18 -0.00672 0.00127 0.00000 0.34441 35 A19 -0.04534 0.02737 -0.00010 0.34472 36 A20 -0.01561 0.03534 -0.00001 0.34497 37 A21 -0.02155 0.01033 0.00000 0.34597 38 A22 -0.01561 0.03532 0.00075 0.37634 39 A23 -0.04534 0.02739 0.00000 0.38546 40 A24 -0.02156 0.01034 0.00000 0.40577 41 A25 0.10971 -0.09763 -0.00211 0.41023 42 A26 0.04299 -0.01325 -0.00179 0.47020 43 A27 0.00077 -0.02496 0.000001000.00000 44 A28 0.10970 -0.09764 0.000001000.00000 45 A29 0.00079 -0.02496 0.000001000.00000 46 A30 0.04297 -0.01325 0.000001000.00000 47 D1 0.00000 -0.00015 0.000001000.00000 48 D2 0.01652 -0.00040 0.000001000.00000 49 D3 0.00396 -0.01092 0.000001000.00000 50 D4 -0.01653 0.00010 0.000001000.00000 51 D5 0.00000 -0.00014 0.000001000.00000 52 D6 -0.01256 -0.01067 0.000001000.00000 53 D7 -0.00395 0.01063 0.000001000.00000 54 D8 0.01257 0.01039 0.000001000.00000 55 D9 0.00001 -0.00014 0.000001000.00000 56 D10 0.05548 -0.05911 0.000001000.00000 57 D11 0.05421 -0.03439 0.000001000.00000 58 D12 -0.00548 0.02224 0.000001000.00000 59 D13 -0.00676 0.04695 0.000001000.00000 60 D14 0.16458 -0.09771 0.000001000.00000 61 D15 0.16330 -0.07300 0.000001000.00000 62 D16 -0.05551 0.05925 0.000001000.00000 63 D17 -0.05425 0.03453 0.000001000.00000 64 D18 0.00548 -0.02211 0.000001000.00000 65 D19 0.00674 -0.04684 0.000001000.00000 66 D20 -0.16457 0.09782 0.000001000.00000 67 D21 -0.16331 0.07310 0.000001000.00000 68 D22 -0.00501 0.03667 0.000001000.00000 69 D23 0.16513 -0.11139 0.000001000.00000 70 D24 -0.00659 0.00747 0.000001000.00000 71 D25 0.16355 -0.14058 0.000001000.00000 72 D26 -0.16513 0.11150 0.000001000.00000 73 D27 0.00501 -0.03654 0.000001000.00000 74 D28 -0.16353 0.14070 0.000001000.00000 75 D29 0.00661 -0.00735 0.000001000.00000 76 D30 0.05611 -0.03924 0.000001000.00000 77 D31 0.05453 -0.06843 0.000001000.00000 78 D32 -0.05609 0.03935 0.000001000.00000 79 D33 -0.05449 0.06855 0.000001000.00000 80 D34 -0.00001 -0.00013 0.000001000.00000 81 D35 0.00349 0.01182 0.000001000.00000 82 D36 -0.01298 0.01496 0.000001000.00000 83 D37 0.01297 -0.01524 0.000001000.00000 84 D38 0.01648 -0.00329 0.000001000.00000 85 D39 0.00000 -0.00015 0.000001000.00000 86 D40 -0.00350 -0.01210 0.000001000.00000 87 D41 0.00000 -0.00015 0.000001000.00000 88 D42 -0.01647 0.00299 0.000001000.00000 RFO step: Lambda0=3.244170043D-06 Lambda=-1.10768770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00828169 RMS(Int)= 0.00006116 Iteration 2 RMS(Cart)= 0.00007884 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99866 0.00087 0.00000 0.01602 0.01602 4.01467 R2 2.03077 -0.00009 0.00000 -0.00072 -0.00072 2.03005 R3 2.02998 0.00004 0.00000 -0.00002 -0.00002 2.02995 R4 2.61365 0.00022 0.00000 0.00075 0.00075 2.61440 R5 2.03077 -0.00009 0.00000 -0.00071 -0.00071 2.03005 R6 2.02998 0.00004 0.00000 -0.00002 -0.00002 2.02995 R7 2.61364 0.00022 0.00000 0.00075 0.00075 2.61439 R8 2.61290 -0.00038 0.00000 0.00163 0.00163 2.61454 R9 2.03531 -0.00059 0.00000 -0.00118 -0.00118 2.03414 R10 2.61291 -0.00038 0.00000 0.00164 0.00164 2.61455 R11 2.03531 -0.00059 0.00000 -0.00118 -0.00118 2.03414 R12 2.02973 0.00007 0.00000 0.00033 0.00033 2.03006 R13 2.03034 0.00000 0.00000 0.00004 0.00004 2.03039 R14 2.03034 0.00000 0.00000 0.00004 0.00004 2.03039 R15 2.02973 0.00007 0.00000 0.00033 0.00033 2.03006 R16 3.99973 0.00172 0.00000 0.01430 0.01431 4.01403 A1 1.61152 -0.00046 0.00000 -0.00772 -0.00772 1.60379 A2 1.76024 0.00039 0.00000 -0.00257 -0.00255 1.75769 A3 1.81190 -0.00020 0.00000 -0.00732 -0.00733 1.80457 A4 1.99760 0.00005 0.00000 0.00362 0.00357 2.00118 A5 2.07261 0.00003 0.00000 0.00068 0.00060 2.07321 A6 2.08368 0.00006 0.00000 0.00499 0.00495 2.08863 A7 1.61153 -0.00046 0.00000 -0.00768 -0.00769 1.60384 A8 1.76023 0.00039 0.00000 -0.00260 -0.00257 1.75766 A9 1.81189 -0.00020 0.00000 -0.00734 -0.00735 1.80454 A10 1.99760 0.00005 0.00000 0.00363 0.00358 2.00118 A11 2.07260 0.00003 0.00000 0.00066 0.00058 2.07318 A12 2.08369 0.00006 0.00000 0.00501 0.00497 2.08867 A13 2.11420 0.00127 0.00000 0.00280 0.00279 2.11699 A14 2.05141 -0.00055 0.00000 -0.00109 -0.00108 2.05032 A15 2.05305 -0.00066 0.00000 -0.00269 -0.00268 2.05037 A16 2.11420 0.00127 0.00000 0.00280 0.00279 2.11700 A17 2.05140 -0.00055 0.00000 -0.00109 -0.00109 2.05031 A18 2.05305 -0.00066 0.00000 -0.00268 -0.00268 2.05038 A19 2.08646 0.00003 0.00000 0.00214 0.00210 2.08857 A20 2.07120 0.00002 0.00000 0.00090 0.00090 2.07209 A21 1.99889 0.00000 0.00000 0.00138 0.00138 2.00027 A22 2.07119 0.00002 0.00000 0.00087 0.00087 2.07206 A23 2.08647 0.00003 0.00000 0.00217 0.00213 2.08860 A24 1.99890 0.00000 0.00000 0.00139 0.00138 2.00028 A25 1.81175 -0.00031 0.00000 -0.00707 -0.00708 1.80468 A26 1.76449 0.00034 0.00000 -0.00460 -0.00459 1.75989 A27 1.60179 -0.00011 0.00000 0.00371 0.00372 1.60551 A28 1.81175 -0.00031 0.00000 -0.00708 -0.00710 1.80465 A29 1.60180 -0.00011 0.00000 0.00374 0.00375 1.60555 A30 1.76448 0.00033 0.00000 -0.00462 -0.00462 1.75986 D1 -0.00007 0.00000 0.00000 -0.00023 -0.00023 -0.00029 D2 2.01486 0.00000 0.00000 0.00137 0.00135 2.01621 D3 -2.10114 0.00015 0.00000 0.00286 0.00284 -2.09829 D4 -2.01499 0.00000 0.00000 -0.00181 -0.00179 -2.01679 D5 -0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00028 D6 2.16713 0.00015 0.00000 0.00128 0.00127 2.16840 D7 2.10100 -0.00015 0.00000 -0.00330 -0.00328 2.09772 D8 -2.16726 -0.00015 0.00000 -0.00171 -0.00170 -2.16896 D9 -0.00006 0.00000 0.00000 -0.00021 -0.00021 -0.00027 D10 -1.12004 0.00015 0.00000 -0.01329 -0.01329 -1.13333 D11 1.63445 0.00017 0.00000 -0.01671 -0.01672 1.61773 D12 0.63451 -0.00051 0.00000 -0.02668 -0.02669 0.60782 D13 -2.89419 -0.00050 0.00000 -0.03010 -0.03012 -2.92430 D14 -3.06021 -0.00022 0.00000 -0.00738 -0.00735 -3.06756 D15 -0.30572 -0.00020 0.00000 -0.01080 -0.01078 -0.31650 D16 1.12010 -0.00015 0.00000 0.01349 0.01349 1.13359 D17 -1.63439 -0.00017 0.00000 0.01691 0.01692 -1.61747 D18 -0.63446 0.00051 0.00000 0.02686 0.02687 -0.60759 D19 2.89424 0.00050 0.00000 0.03028 0.03030 2.92453 D20 3.06025 0.00022 0.00000 0.00754 0.00752 3.06777 D21 0.30576 0.00020 0.00000 0.01096 0.01094 0.31671 D22 -0.62235 0.00011 0.00000 0.01309 0.01310 -0.60926 D23 3.06673 0.00000 0.00000 0.00390 0.00389 3.07061 D24 2.90670 0.00006 0.00000 0.01618 0.01618 2.92288 D25 0.31259 -0.00004 0.00000 0.00698 0.00697 0.31956 D26 -3.06668 0.00000 0.00000 -0.00373 -0.00372 -3.07040 D27 0.62241 -0.00011 0.00000 -0.01291 -0.01292 0.60949 D28 -0.31254 0.00004 0.00000 -0.00682 -0.00681 -0.31935 D29 -2.90664 -0.00006 0.00000 -0.01600 -0.01600 -2.92264 D30 1.12003 -0.00021 0.00000 0.01362 0.01362 1.13365 D31 -1.63411 -0.00025 0.00000 0.01670 0.01671 -1.61740 D32 -1.11997 0.00021 0.00000 -0.01342 -0.01342 -1.13339 D33 1.63417 0.00025 0.00000 -0.01650 -0.01651 1.61766 D34 -0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00027 D35 2.09653 -0.00007 0.00000 0.00057 0.00056 2.09709 D36 -2.17210 -0.00005 0.00000 0.00227 0.00225 -2.16985 D37 2.17197 0.00005 0.00000 -0.00270 -0.00268 2.16929 D38 -2.01462 -0.00002 0.00000 -0.00192 -0.00191 -2.01653 D39 -0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00029 D40 -2.09666 0.00007 0.00000 -0.00101 -0.00099 -2.09766 D41 -0.00007 0.00000 0.00000 -0.00023 -0.00023 -0.00030 D42 2.01448 0.00002 0.00000 0.00148 0.00146 2.01595 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.047037 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-5.428188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086126 -0.008067 -0.288203 2 6 0 -0.085913 -0.008114 1.836270 3 1 0 0.987709 0.002562 1.871653 4 1 0 0.987487 0.002928 -0.323753 5 1 0 -0.550885 0.939616 -0.487735 6 1 0 -0.550365 0.939699 2.035898 7 6 0 -0.751359 -1.178025 -0.608642 8 6 0 -0.751402 -1.177909 2.156752 9 6 0 -0.223553 -2.415987 1.836165 10 6 0 -0.223258 -2.415968 -0.287969 11 1 0 0.842379 -2.548041 -0.325156 12 1 0 -0.791505 -3.304978 -0.489948 13 1 0 -1.814317 -1.117464 -0.767160 14 1 0 -1.814352 -1.117101 2.315233 15 1 0 -0.792108 -3.304831 2.038011 16 1 0 0.842036 -2.548378 1.873599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124473 0.000000 3 H 2.412097 1.074258 0.000000 4 H 1.074258 2.412055 2.195406 0.000000 5 H 1.074205 2.552527 2.968510 1.808553 0.000000 6 H 2.552494 1.074205 1.808556 2.968246 2.523633 7 C 1.383480 2.790897 3.251154 2.121177 2.130543 8 C 2.790865 1.383475 2.121155 3.251309 3.393734 9 C 3.214017 2.411803 2.705142 3.461648 4.094842 10 C 2.411802 3.213878 3.461169 2.705224 3.377453 11 H 2.704617 3.461896 3.369372 2.555092 3.759171 12 H 3.377556 4.096152 4.436506 3.759611 4.251410 13 H 2.108745 3.316005 4.008633 3.049916 2.430209 14 H 3.315811 2.108733 3.049910 4.008617 3.699063 15 H 4.096137 3.377537 3.759558 4.436908 4.944989 16 H 3.462377 2.704704 2.555097 3.370263 4.436466 6 7 8 9 10 6 H 0.000000 7 C 3.393928 0.000000 8 C 2.130560 2.765394 0.000000 9 C 3.377473 2.790736 1.383559 0.000000 10 C 4.094857 1.383554 2.790768 2.124134 0.000000 11 H 4.436062 2.120685 3.252272 2.413496 1.074434 12 H 4.945233 2.130641 3.395740 2.554149 1.074263 13 H 3.699545 1.076418 3.111705 3.315720 2.108840 14 H 2.430250 3.111706 1.076418 2.108850 3.315915 15 H 4.251409 3.395546 2.130623 1.074263 2.554183 16 H 3.759229 3.252429 2.120709 1.074434 2.413454 11 12 13 14 15 11 H 0.000000 12 H 1.808228 0.000000 13 H 3.049582 2.430681 0.000000 14 H 4.009672 3.701630 3.082394 0.000000 15 H 2.971336 2.527958 3.701144 2.430637 0.000000 16 H 2.198756 2.971069 4.009655 3.049588 1.808225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062429 -1.205733 0.179965 2 6 0 1.062044 -1.205980 0.180219 3 1 0 1.097397 -1.277726 1.251496 4 1 0 -1.098008 -1.277787 1.251213 5 1 0 -1.262074 -2.125413 -0.337962 6 1 0 1.261559 -2.125860 -0.337401 7 6 0 -1.382697 0.000220 -0.417632 8 6 0 1.382697 -0.000261 -0.417631 9 6 0 1.062260 1.205823 0.179795 10 6 0 -1.061875 1.206069 0.180050 11 1 0 -1.099073 1.277306 1.251474 12 1 0 -1.263722 2.125997 -0.336702 13 1 0 -1.541196 0.000254 -1.482318 14 1 0 1.541198 -0.000516 -1.482316 15 1 0 1.264236 2.125548 -0.337266 16 1 0 1.099683 1.277370 1.251191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312180 3.7982895 2.3983928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2068545145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602708022 A.U. after 11 cycles Convg = 0.3830D-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 -0.001435335 -0.000999199 -0.001206920 2 6 -0.001435607 -0.000999150 0.001209639 3 1 0.000066377 -0.000041565 0.000081740 4 1 0.000065806 -0.000043519 -0.000079566 5 1 0.000046274 -0.000247185 -0.000357584 6 1 0.000044184 -0.000248044 0.000354727 7 6 0.002101787 0.000106743 0.000328828 8 6 0.002101773 0.000106002 -0.000328669 9 6 -0.000989624 0.000895765 0.001085162 10 6 -0.000989888 0.000895767 -0.001087968 11 1 -0.000001268 0.000015842 0.000053633 12 1 0.000012682 0.000274989 -0.000207909 13 1 0.000199894 -0.000003857 -0.000545364 14 1 0.000199790 -0.000004494 0.000545306 15 1 0.000014723 0.000273910 0.000210778 16 1 -0.000001570 0.000017993 -0.000055832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101787 RMS 0.000726901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001740761 RMS 0.000471493 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 --- -0.17272 0.00587 0.01400 0.01440 0.01861 Eigenvalues --- 0.01997 0.04118 0.04627 0.05287 0.06235 Eigenvalues --- 0.06425 0.06540 0.06610 0.06675 0.07323 Eigenvalues --- 0.07757 0.07876 0.08161 0.08264 0.08641 Eigenvalues --- 0.09786 0.09945 0.14875 0.14879 0.15813 Eigenvalues --- 0.15924 0.19230 0.27146 0.34432 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34475 Eigenvalues --- 0.34501 0.34597 0.36969 0.38096 0.38532 Eigenvalues --- 0.40570 0.453621000.000001000.000001000.00000 Eigenvalues --- 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 -0.54631 -0.00084 -0.00010 0.20136 -0.00085 R6 R7 R8 R9 R10 1 -0.00010 0.20136 -0.17852 0.00677 -0.17851 R11 R12 R13 R14 R15 1 0.00677 -0.00273 -0.00132 -0.00132 -0.00273 R16 A1 A2 A3 A4 1 0.61431 0.02878 -0.01277 0.09451 -0.00455 A5 A6 A7 A8 A9 1 -0.01019 -0.04217 0.02882 -0.01279 0.09448 A10 A11 A12 A13 A14 1 -0.00455 -0.01020 -0.04216 -0.01432 0.02267 A15 A16 A17 A18 A19 1 0.00340 -0.01428 0.02263 0.00341 0.02814 A20 A21 A22 A23 A24 1 0.03598 0.01050 0.03596 0.02816 0.01050 A25 A26 A27 A28 A29 1 -0.09906 -0.01245 -0.02995 -0.09907 -0.02996 A30 D1 D2 D3 D4 1 -0.01245 -0.00018 0.00002 -0.01475 -0.00038 D5 D6 D7 D8 D9 1 -0.00018 -0.01494 0.01438 0.01458 -0.00019 D10 D11 D12 D13 D14 1 -0.06178 -0.02719 0.02559 0.06018 -0.09218 D15 D16 D17 D18 D19 1 -0.05759 0.06196 0.02736 -0.02543 -0.06003 D20 D21 D22 D23 D24 1 0.09233 0.05773 0.04604 -0.10831 0.00733 D25 D26 D27 D28 D29 1 -0.14703 0.10847 -0.04588 0.14718 -0.00716 D30 D31 D32 D33 D34 1 -0.03666 -0.07538 0.03681 0.07553 -0.00016 D35 D36 D37 D38 D39 1 0.01079 0.01311 -0.01345 -0.00250 -0.00018 D40 D41 D42 1 -0.01114 -0.00019 0.00213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58302 -0.54631 -0.00030 -0.17272 2 R2 -0.00299 -0.00084 0.00000 0.00587 3 R3 -0.00408 -0.00010 0.00000 0.01400 4 R4 -0.05313 0.20136 0.00093 0.01440 5 R5 -0.00299 -0.00085 0.00116 0.01861 6 R6 -0.00408 -0.00010 0.00000 0.01997 7 R7 -0.05313 0.20136 0.00000 0.04118 8 R8 0.05317 -0.17852 0.00078 0.04627 9 R9 0.00001 0.00677 0.00000 0.05287 10 R10 0.05317 -0.17851 0.00000 0.06235 11 R11 0.00001 0.00677 0.00000 0.06425 12 R12 0.00410 -0.00273 -0.00015 0.06540 13 R13 0.00301 -0.00132 -0.00001 0.06610 14 R14 0.00302 -0.00132 0.00072 0.06675 15 R15 0.00410 -0.00273 0.00027 0.07323 16 R16 -0.58264 0.61431 0.00034 0.07757 17 A1 -0.00042 0.02878 0.00000 0.07876 18 A2 -0.04288 -0.01277 -0.00024 0.08161 19 A3 -0.10986 0.09451 0.00000 0.08264 20 A4 0.02114 -0.00455 0.00000 0.08641 21 A5 0.01511 -0.01019 0.00044 0.09786 22 A6 0.04408 -0.04217 0.00025 0.09945 23 A7 -0.00044 0.02882 0.00000 0.14875 24 A8 -0.04286 -0.01279 0.00014 0.14879 25 A9 -0.10985 0.09448 0.00175 0.15813 26 A10 0.02114 -0.00455 0.00000 0.15924 27 A11 0.01509 -0.01020 0.00000 0.19230 28 A12 0.04408 -0.04216 0.00104 0.27146 29 A13 0.00005 -0.01432 0.00003 0.34432 30 A14 0.00678 0.02267 0.00000 0.34437 31 A15 -0.00679 0.00340 0.00000 0.34437 32 A16 0.00002 -0.01428 -0.00003 0.34438 33 A17 0.00680 0.02263 0.00000 0.34441 34 A18 -0.00677 0.00341 0.00000 0.34441 35 A19 -0.04436 0.02814 0.00018 0.34475 36 A20 -0.01535 0.03598 -0.00021 0.34501 37 A21 -0.02132 0.01050 0.00000 0.34597 38 A22 -0.01533 0.03596 -0.00027 0.36969 39 A23 -0.04436 0.02816 0.00049 0.38096 40 A24 -0.02133 0.01050 0.00000 0.38532 41 A25 0.10962 -0.09906 0.00000 0.40570 42 A26 0.04291 -0.01245 -0.00332 0.45362 43 A27 0.00073 -0.02995 0.000001000.00000 44 A28 0.10962 -0.09907 0.000001000.00000 45 A29 0.00075 -0.02996 0.000001000.00000 46 A30 0.04289 -0.01245 0.000001000.00000 47 D1 0.00000 -0.00018 0.000001000.00000 48 D2 0.01614 0.00002 0.000001000.00000 49 D3 0.00381 -0.01475 0.000001000.00000 50 D4 -0.01614 -0.00038 0.000001000.00000 51 D5 0.00000 -0.00018 0.000001000.00000 52 D6 -0.01233 -0.01494 0.000001000.00000 53 D7 -0.00380 0.01438 0.000001000.00000 54 D8 0.01235 0.01458 0.000001000.00000 55 D9 0.00002 -0.00019 0.000001000.00000 56 D10 0.05567 -0.06178 0.000001000.00000 57 D11 0.05432 -0.02719 0.000001000.00000 58 D12 -0.00550 0.02559 0.000001000.00000 59 D13 -0.00685 0.06018 0.000001000.00000 60 D14 0.16513 -0.09218 0.000001000.00000 61 D15 0.16378 -0.05759 0.000001000.00000 62 D16 -0.05569 0.06196 0.000001000.00000 63 D17 -0.05436 0.02736 0.000001000.00000 64 D18 0.00550 -0.02543 0.000001000.00000 65 D19 0.00683 -0.06003 0.000001000.00000 66 D20 -0.16512 0.09233 0.000001000.00000 67 D21 -0.16379 0.05773 0.000001000.00000 68 D22 -0.00508 0.04604 0.000001000.00000 69 D23 0.16541 -0.10831 0.000001000.00000 70 D24 -0.00664 0.00733 0.000001000.00000 71 D25 0.16385 -0.14703 0.000001000.00000 72 D26 -0.16541 0.10847 0.000001000.00000 73 D27 0.00508 -0.04588 0.000001000.00000 74 D28 -0.16384 0.14718 0.000001000.00000 75 D29 0.00666 -0.00716 0.000001000.00000 76 D30 0.05614 -0.03666 0.000001000.00000 77 D31 0.05459 -0.07538 0.000001000.00000 78 D32 -0.05613 0.03681 0.000001000.00000 79 D33 -0.05455 0.07553 0.000001000.00000 80 D34 -0.00002 -0.00016 0.000001000.00000 81 D35 0.00379 0.01079 0.000001000.00000 82 D36 -0.01236 0.01311 0.000001000.00000 83 D37 0.01234 -0.01345 0.000001000.00000 84 D38 0.01615 -0.00250 0.000001000.00000 85 D39 0.00000 -0.00018 0.000001000.00000 86 D40 -0.00381 -0.01114 0.000001000.00000 87 D41 0.00001 -0.00019 0.000001000.00000 88 D42 -0.01615 0.00213 0.000001000.00000 RFO step: Lambda0=5.047167069D-07 Lambda=-2.06729938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00982365 RMS(Int)= 0.00006070 Iteration 2 RMS(Cart)= 0.00005567 RMS(Int)= 0.00002600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01467 0.00174 0.00000 0.04333 0.04333 4.05801 R2 2.03005 0.00007 0.00000 -0.00043 -0.00043 2.02963 R3 2.02995 -0.00017 0.00000 -0.00115 -0.00115 2.02880 R4 2.61440 -0.00170 0.00000 -0.00730 -0.00730 2.60710 R5 2.03005 0.00007 0.00000 -0.00042 -0.00042 2.02963 R6 2.02995 -0.00017 0.00000 -0.00115 -0.00115 2.02880 R7 2.61439 -0.00171 0.00000 -0.00732 -0.00732 2.60707 R8 2.61454 -0.00141 0.00000 -0.00624 -0.00624 2.60830 R9 2.03414 -0.00012 0.00000 0.00038 0.00038 2.03452 R10 2.61455 -0.00141 0.00000 -0.00622 -0.00622 2.60832 R11 2.03414 -0.00012 0.00000 0.00038 0.00038 2.03452 R12 2.03006 -0.00019 0.00000 -0.00105 -0.00105 2.02901 R13 2.03039 -0.00001 0.00000 -0.00025 -0.00025 2.03014 R14 2.03039 -0.00001 0.00000 -0.00024 -0.00024 2.03015 R15 2.03006 -0.00020 0.00000 -0.00105 -0.00105 2.02901 R16 4.01403 0.00136 0.00000 0.03466 0.03466 4.04869 A1 1.60379 -0.00033 0.00000 -0.01087 -0.01086 1.59293 A2 1.75769 0.00051 0.00000 -0.00008 -0.00009 1.75760 A3 1.80457 0.00015 0.00000 -0.00341 -0.00339 1.80118 A4 2.00118 0.00006 0.00000 0.00373 0.00370 2.00488 A5 2.07321 -0.00003 0.00000 0.00386 0.00381 2.07702 A6 2.08863 -0.00020 0.00000 -0.00020 -0.00023 2.08840 A7 1.60384 -0.00033 0.00000 -0.01079 -0.01078 1.59305 A8 1.75766 0.00051 0.00000 -0.00017 -0.00018 1.75748 A9 1.80454 0.00015 0.00000 -0.00345 -0.00343 1.80111 A10 2.00118 0.00006 0.00000 0.00374 0.00371 2.00489 A11 2.07318 -0.00003 0.00000 0.00380 0.00374 2.07692 A12 2.08867 -0.00020 0.00000 -0.00012 -0.00015 2.08852 A13 2.11699 0.00037 0.00000 0.00666 0.00659 2.12358 A14 2.05032 -0.00020 0.00000 0.00060 0.00051 2.05083 A15 2.05037 -0.00018 0.00000 0.00053 0.00044 2.05081 A16 2.11700 0.00037 0.00000 0.00666 0.00659 2.12358 A17 2.05031 -0.00019 0.00000 0.00061 0.00052 2.05083 A18 2.05038 -0.00018 0.00000 0.00052 0.00043 2.05081 A19 2.08857 -0.00021 0.00000 -0.00124 -0.00125 2.08732 A20 2.07209 0.00004 0.00000 0.00334 0.00331 2.07541 A21 2.00027 0.00008 0.00000 0.00246 0.00246 2.00273 A22 2.07206 0.00003 0.00000 0.00328 0.00325 2.07531 A23 2.08860 -0.00021 0.00000 -0.00115 -0.00116 2.08744 A24 2.00028 0.00008 0.00000 0.00247 0.00246 2.00274 A25 1.80468 0.00019 0.00000 -0.00180 -0.00177 1.80291 A26 1.75989 0.00040 0.00000 0.00214 0.00213 1.76203 A27 1.60551 -0.00041 0.00000 -0.00915 -0.00915 1.59635 A28 1.80465 0.00019 0.00000 -0.00184 -0.00181 1.80284 A29 1.60555 -0.00041 0.00000 -0.00907 -0.00907 1.59648 A30 1.75986 0.00040 0.00000 0.00205 0.00205 1.76190 D1 -0.00029 0.00000 0.00000 -0.00033 -0.00033 -0.00063 D2 2.01621 0.00005 0.00000 0.00105 0.00104 2.01725 D3 -2.09829 0.00010 0.00000 -0.00050 -0.00053 -2.09882 D4 -2.01679 -0.00005 0.00000 -0.00170 -0.00169 -2.01848 D5 -0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00060 D6 2.16840 0.00005 0.00000 -0.00187 -0.00188 2.16652 D7 2.09772 -0.00010 0.00000 -0.00011 -0.00009 2.09764 D8 -2.16896 -0.00005 0.00000 0.00127 0.00129 -2.16767 D9 -0.00027 0.00000 0.00000 -0.00028 -0.00028 -0.00055 D10 -1.13333 0.00057 0.00000 -0.00126 -0.00127 -1.13460 D11 1.61773 0.00051 0.00000 0.02099 0.02100 1.63873 D12 0.60782 0.00026 0.00000 -0.01493 -0.01495 0.59287 D13 -2.92430 0.00019 0.00000 0.00732 0.00731 -2.91699 D14 -3.06756 -0.00008 0.00000 0.00132 0.00132 -3.06624 D15 -0.31650 -0.00014 0.00000 0.02357 0.02358 -0.29292 D16 1.13359 -0.00057 0.00000 0.00152 0.00152 1.13511 D17 -1.61747 -0.00051 0.00000 -0.02073 -0.02074 -1.63822 D18 -0.60759 -0.00026 0.00000 0.01514 0.01516 -0.59243 D19 2.92453 -0.00019 0.00000 -0.00711 -0.00711 2.91743 D20 3.06777 0.00007 0.00000 -0.00117 -0.00116 3.06661 D21 0.31671 0.00014 0.00000 -0.02342 -0.02343 0.29328 D22 -0.60926 -0.00018 0.00000 0.01312 0.01313 -0.59613 D23 3.07061 -0.00001 0.00000 0.00306 0.00307 3.07368 D24 2.92288 -0.00012 0.00000 -0.00915 -0.00915 2.91373 D25 0.31956 0.00005 0.00000 -0.01921 -0.01921 0.30035 D26 -3.07040 0.00001 0.00000 -0.00290 -0.00291 -3.07331 D27 0.60949 0.00018 0.00000 -0.01291 -0.01292 0.59657 D28 -0.31935 -0.00005 0.00000 0.01937 0.01938 -0.29997 D29 -2.92264 0.00012 0.00000 0.00936 0.00936 -2.91328 D30 1.13365 -0.00055 0.00000 0.00234 0.00234 1.13599 D31 -1.61740 -0.00048 0.00000 -0.01993 -0.01994 -1.63734 D32 -1.13339 0.00054 0.00000 -0.00208 -0.00208 -1.13547 D33 1.61766 0.00048 0.00000 0.02019 0.02020 1.63786 D34 -0.00027 0.00000 0.00000 -0.00028 -0.00028 -0.00056 D35 2.09709 -0.00005 0.00000 0.00013 0.00014 2.09723 D36 -2.16985 -0.00001 0.00000 0.00086 0.00086 -2.16899 D37 2.16929 0.00001 0.00000 -0.00145 -0.00146 2.16783 D38 -2.01653 -0.00004 0.00000 -0.00105 -0.00104 -2.01757 D39 -0.00029 0.00000 0.00000 -0.00032 -0.00032 -0.00060 D40 -2.09766 0.00005 0.00000 -0.00074 -0.00076 -2.09841 D41 -0.00030 0.00000 0.00000 -0.00033 -0.00033 -0.00063 D42 2.01595 0.00004 0.00000 0.00040 0.00039 2.01633 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.045141 0.001800 NO RMS Displacement 0.009840 0.001200 NO Predicted change in Energy=-1.038669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086808 -0.008885 -0.299677 2 6 0 -0.086336 -0.009009 1.847727 3 1 0 0.987356 0.004338 1.871396 4 1 0 0.986865 0.005138 -0.323683 5 1 0 -0.555287 0.936337 -0.498909 6 1 0 -0.554172 0.936490 2.047142 7 6 0 -0.747745 -1.178203 -0.614638 8 6 0 -0.747783 -1.178005 2.162749 9 6 0 -0.224251 -2.415058 1.845343 10 6 0 -0.223689 -2.414992 -0.297130 11 1 0 0.841738 -2.550097 -0.324445 12 1 0 -0.794540 -3.301168 -0.501252 13 1 0 -1.808105 -1.117947 -0.791044 14 1 0 -1.808122 -1.117276 2.339121 15 1 0 -0.795731 -3.300882 2.049244 16 1 0 0.841076 -2.550839 1.873072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147404 0.000000 3 H 2.422305 1.074036 0.000000 4 H 1.074033 2.422185 2.195079 0.000000 5 H 1.073597 2.572993 2.977703 1.809992 0.000000 6 H 2.572882 1.073595 1.810001 2.977083 2.546051 7 C 1.379617 2.804946 3.254127 2.119863 2.126432 8 C 2.804865 1.379602 2.119794 3.254408 3.404690 9 C 3.226402 2.409999 2.705947 3.468259 4.103285 10 C 2.409999 3.226148 3.467318 2.706136 3.373733 11 H 2.705656 3.469407 3.371655 2.559353 3.759966 12 H 3.373521 4.105796 4.441957 3.759866 4.244254 13 H 2.105784 3.340261 4.020288 3.048213 2.423835 14 H 3.339866 2.105770 3.048193 4.020235 3.720394 15 H 4.105758 3.373466 3.759721 4.442769 4.950244 16 H 3.470351 2.705852 2.559360 3.373425 4.442580 6 7 8 9 10 6 H 0.000000 7 C 3.405066 0.000000 8 C 2.126485 2.777387 0.000000 9 C 3.373788 2.802742 1.380266 0.000000 10 C 4.103324 1.380251 2.802823 2.142473 0.000000 11 H 4.441766 2.119614 3.255050 2.421269 1.074307 12 H 4.950741 2.126505 3.406891 2.572339 1.073706 13 H 3.721339 1.076621 3.138914 3.337907 2.106335 14 H 2.423963 3.138918 1.076621 2.106348 3.338310 15 H 4.244252 3.406514 2.126450 1.073708 2.572451 16 H 3.760117 3.255331 2.119684 1.074303 2.421148 11 12 13 14 15 11 H 0.000000 12 H 1.809081 0.000000 13 H 3.048022 2.424406 0.000000 14 H 4.021109 3.723500 3.130165 0.000000 15 H 2.979829 2.550496 3.722545 2.424273 0.000000 16 H 2.197517 2.979203 4.021051 3.048041 1.809071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073990 -1.204772 0.178816 2 6 0 1.073414 -1.205116 0.179333 3 1 0 1.097048 -1.279508 1.250529 4 1 0 -1.098031 -1.279827 1.249953 5 1 0 -1.273401 -2.121780 -0.342665 6 1 0 1.272650 -2.122520 -0.341513 7 6 0 -1.388693 0.000306 -0.414557 8 6 0 1.388694 -0.000460 -0.414556 9 6 0 1.071524 1.204883 0.178475 10 6 0 -1.070949 1.205225 0.178992 11 1 0 -1.098268 1.279526 1.250379 12 1 0 -1.274872 2.122473 -0.340541 13 1 0 -1.565080 0.000488 -1.476631 14 1 0 1.565085 -0.000825 -1.476629 15 1 0 1.275624 2.121731 -0.341699 16 1 0 1.099249 1.279852 1.249801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417281 3.7530808 2.3806174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8761722661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602787358 A.U. after 11 cycles Convg = 0.3265D-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 -0.000260610 0.000624679 0.000172436 2 6 -0.000255687 0.000624978 -0.000172317 3 1 0.000042997 0.000052744 0.000023642 4 1 0.000043317 0.000046063 -0.000022319 5 1 0.000210222 0.000247189 -0.000334500 6 1 0.000204578 0.000243988 0.000333129 7 6 -0.000503410 0.000897507 -0.000831921 8 6 -0.000503532 0.000891195 0.000831963 9 6 0.000279909 -0.001548366 -0.001243008 10 6 0.000284282 -0.001548587 0.001242982 11 1 -0.000054780 -0.000022341 -0.000035530 12 1 0.000091233 -0.000236423 -0.000123968 13 1 0.000189227 -0.000008645 0.000153741 14 1 0.000189240 -0.000008154 -0.000153819 15 1 0.000096680 -0.000240270 0.000125108 16 1 -0.000053664 -0.000015555 0.000034380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548587 RMS 0.000525178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001844400 RMS 0.000340234 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 --- -0.17381 0.00584 0.01405 0.01648 0.01796 Eigenvalues --- 0.01978 0.04071 0.04495 0.05263 0.06277 Eigenvalues --- 0.06406 0.06577 0.06589 0.06703 0.07320 Eigenvalues --- 0.07710 0.07861 0.08167 0.08274 0.08671 Eigenvalues --- 0.09764 0.09899 0.14993 0.14995 0.15489 Eigenvalues --- 0.15867 0.19228 0.26991 0.34431 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34477 Eigenvalues --- 0.34502 0.34597 0.36958 0.37997 0.38578 Eigenvalues --- 0.40597 0.458371000.000001000.000001000.00000 Eigenvalues --- 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 -0.56934 -0.00046 0.00011 0.20273 -0.00047 R6 R7 R8 R9 R10 1 0.00012 0.20275 -0.17857 0.00694 -0.17858 R11 R12 R13 R14 R15 1 0.00693 -0.00271 -0.00126 -0.00127 -0.00271 R16 A1 A2 A3 A4 1 0.59510 0.03817 -0.01340 0.09470 -0.00610 A5 A6 A7 A8 A9 1 -0.01173 -0.04174 0.03813 -0.01335 0.09472 A10 A11 A12 A13 A14 1 -0.00611 -0.01167 -0.04180 -0.01948 0.02261 A15 A16 A17 A18 A19 1 0.00388 -0.01942 0.02256 0.00387 0.02975 A20 A21 A22 A23 A24 1 0.03306 0.00984 0.03309 0.02970 0.00983 A25 A26 A27 A28 A29 1 -0.10026 -0.01347 -0.02646 -0.10023 -0.02655 A30 D1 D2 D3 D4 1 -0.01339 0.00022 0.00082 -0.01387 -0.00040 D5 D6 D7 D8 D9 1 0.00020 -0.01448 0.01424 0.01484 0.00016 D10 D11 D12 D13 D14 1 -0.06579 -0.04318 0.03244 0.05505 -0.09573 D15 D16 D17 D18 D19 1 -0.07312 0.06563 0.04301 -0.03257 -0.05518 D20 D21 D22 D23 D24 1 0.09564 0.07302 0.04760 -0.10574 0.02123 D25 D26 D27 D28 D29 1 -0.13211 0.10565 -0.04772 0.13202 -0.02135 D30 D31 D32 D33 D34 1 -0.03300 -0.05937 0.03282 0.05919 0.00020 D35 D36 D37 D38 D39 1 0.01024 0.01268 -0.01228 -0.00225 0.00020 D40 D41 D42 1 -0.00982 0.00021 0.00266 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58363 -0.56934 -0.00102 -0.17381 2 R2 -0.00295 -0.00046 0.00000 0.00584 3 R3 -0.00404 0.00011 0.00000 0.01405 4 R4 -0.05308 0.20273 -0.00028 0.01648 5 R5 -0.00296 -0.00047 0.00009 0.01796 6 R6 -0.00404 0.00012 0.00000 0.01978 7 R7 -0.05308 0.20275 0.00000 0.04071 8 R8 0.05327 -0.17857 -0.00006 0.04495 9 R9 0.00004 0.00694 0.00000 0.05263 10 R10 0.05328 -0.17858 0.00000 0.06277 11 R11 0.00004 0.00693 0.00000 0.06406 12 R12 0.00414 -0.00271 0.00001 0.06577 13 R13 0.00305 -0.00126 0.00020 0.06589 14 R14 0.00305 -0.00127 -0.00015 0.06703 15 R15 0.00414 -0.00271 -0.00017 0.07320 16 R16 -0.58205 0.59510 0.00038 0.07710 17 A1 0.00044 0.03817 0.00000 0.07861 18 A2 -0.04287 -0.01340 -0.00007 0.08167 19 A3 -0.11054 0.09470 0.00000 0.08274 20 A4 0.02041 -0.00610 0.00000 0.08671 21 A5 0.01390 -0.01173 -0.00006 0.09764 22 A6 0.04353 -0.04174 0.00019 0.09899 23 A7 0.00042 0.03813 0.00000 0.14993 24 A8 -0.04285 -0.01335 0.00006 0.14995 25 A9 -0.11053 0.09472 0.00034 0.15489 26 A10 0.02041 -0.00611 0.00000 0.15867 27 A11 0.01388 -0.01167 0.00000 0.19228 28 A12 0.04353 -0.04180 0.00070 0.26991 29 A13 0.00014 -0.01948 0.00006 0.34431 30 A14 0.00689 0.02261 0.00000 0.34437 31 A15 -0.00687 0.00388 0.00000 0.34437 32 A16 0.00008 -0.01942 -0.00008 0.34438 33 A17 0.00692 0.02256 0.00000 0.34441 34 A18 -0.00684 0.00387 0.00000 0.34441 35 A19 -0.04415 0.02975 -0.00004 0.34477 36 A20 -0.01455 0.03306 0.00017 0.34502 37 A21 -0.02083 0.00984 0.00000 0.34597 38 A22 -0.01452 0.03309 -0.00042 0.36958 39 A23 -0.04415 0.02970 0.00095 0.37997 40 A24 -0.02084 0.00983 0.00000 0.38578 41 A25 0.10949 -0.10026 0.00000 0.40597 42 A26 0.04308 -0.01347 0.00266 0.45837 43 A27 0.00070 -0.02646 0.000001000.00000 44 A28 0.10948 -0.10023 0.000001000.00000 45 A29 0.00072 -0.02655 0.000001000.00000 46 A30 0.04306 -0.01339 0.000001000.00000 47 D1 0.00000 0.00022 0.000001000.00000 48 D2 0.01606 0.00082 0.000001000.00000 49 D3 0.00339 -0.01387 0.000001000.00000 50 D4 -0.01607 -0.00040 0.000001000.00000 51 D5 0.00000 0.00020 0.000001000.00000 52 D6 -0.01267 -0.01448 0.000001000.00000 53 D7 -0.00336 0.01424 0.000001000.00000 54 D8 0.01270 0.01484 0.000001000.00000 55 D9 0.00003 0.00016 0.000001000.00000 56 D10 0.05461 -0.06579 0.000001000.00000 57 D11 0.05369 -0.04318 0.000001000.00000 58 D12 -0.00649 0.03244 0.000001000.00000 59 D13 -0.00740 0.05505 0.000001000.00000 60 D14 0.16461 -0.09573 0.000001000.00000 61 D15 0.16370 -0.07312 0.000001000.00000 62 D16 -0.05462 0.06563 0.000001000.00000 63 D17 -0.05373 0.04301 0.000001000.00000 64 D18 0.00649 -0.03257 0.000001000.00000 65 D19 0.00738 -0.05518 0.000001000.00000 66 D20 -0.16460 0.09564 0.000001000.00000 67 D21 -0.16371 0.07302 0.000001000.00000 68 D22 -0.00482 0.04760 0.000001000.00000 69 D23 0.16599 -0.10574 0.000001000.00000 70 D24 -0.00667 0.02123 0.000001000.00000 71 D25 0.16414 -0.13211 0.000001000.00000 72 D26 -0.16600 0.10565 0.000001000.00000 73 D27 0.00481 -0.04772 0.000001000.00000 74 D28 -0.16412 0.13202 0.000001000.00000 75 D29 0.00669 -0.02135 0.000001000.00000 76 D30 0.05671 -0.03300 0.000001000.00000 77 D31 0.05486 -0.05937 0.000001000.00000 78 D32 -0.05670 0.03282 0.000001000.00000 79 D33 -0.05483 0.05919 0.000001000.00000 80 D34 -0.00003 0.00020 0.000001000.00000 81 D35 0.00336 0.01024 0.000001000.00000 82 D36 -0.01264 0.01268 0.000001000.00000 83 D37 0.01261 -0.01228 0.000001000.00000 84 D38 0.01600 -0.00225 0.000001000.00000 85 D39 0.00000 0.00020 0.000001000.00000 86 D40 -0.00339 -0.00982 0.000001000.00000 87 D41 0.00001 0.00021 0.000001000.00000 88 D42 -0.01599 0.00266 0.000001000.00000 RFO step: Lambda0=5.934396007D-06 Lambda=-2.98104885D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187290 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05801 0.00041 0.00000 -0.00949 -0.00949 4.04851 R2 2.02963 0.00004 0.00000 0.00022 0.00022 2.02985 R3 2.02880 0.00019 0.00000 0.00058 0.00058 2.02938 R4 2.60710 0.00083 0.00000 0.00388 0.00388 2.61098 R5 2.02963 0.00004 0.00000 0.00022 0.00022 2.02986 R6 2.02880 0.00019 0.00000 0.00057 0.00057 2.02938 R7 2.60707 0.00083 0.00000 0.00388 0.00388 2.61095 R8 2.60830 0.00184 0.00000 0.00298 0.00298 2.61128 R9 2.03452 -0.00021 0.00000 -0.00020 -0.00020 2.03432 R10 2.60832 0.00184 0.00000 0.00298 0.00298 2.61130 R11 2.03452 -0.00021 0.00000 -0.00020 -0.00020 2.03432 R12 2.02901 0.00017 0.00000 0.00047 0.00047 2.02949 R13 2.03014 -0.00005 0.00000 -0.00011 -0.00011 2.03003 R14 2.03015 -0.00005 0.00000 -0.00011 -0.00011 2.03004 R15 2.02901 0.00017 0.00000 0.00047 0.00047 2.02948 R16 4.04869 -0.00063 0.00000 -0.00333 -0.00333 4.04536 A1 1.59293 -0.00003 0.00000 0.00171 0.00171 1.59464 A2 1.75760 0.00027 0.00000 0.00217 0.00217 1.75977 A3 1.80118 -0.00011 0.00000 0.00220 0.00220 1.80338 A4 2.00488 -0.00011 0.00000 -0.00212 -0.00213 2.00275 A5 2.07702 -0.00004 0.00000 -0.00096 -0.00096 2.07605 A6 2.08840 0.00008 0.00000 -0.00004 -0.00005 2.08836 A7 1.59305 -0.00003 0.00000 0.00172 0.00172 1.59478 A8 1.75748 0.00027 0.00000 0.00216 0.00216 1.75964 A9 1.80111 -0.00011 0.00000 0.00220 0.00220 1.80331 A10 2.00489 -0.00011 0.00000 -0.00212 -0.00213 2.00276 A11 2.07692 -0.00004 0.00000 -0.00095 -0.00096 2.07597 A12 2.08852 0.00008 0.00000 -0.00005 -0.00005 2.08846 A13 2.12358 0.00043 0.00000 0.00006 0.00006 2.12364 A14 2.05083 -0.00023 0.00000 -0.00034 -0.00034 2.05048 A15 2.05081 -0.00021 0.00000 -0.00042 -0.00042 2.05039 A16 2.12358 0.00043 0.00000 0.00006 0.00006 2.12364 A17 2.05083 -0.00023 0.00000 -0.00035 -0.00035 2.05048 A18 2.05081 -0.00021 0.00000 -0.00041 -0.00042 2.05039 A19 2.08732 0.00009 0.00000 0.00083 0.00083 2.08815 A20 2.07541 -0.00005 0.00000 -0.00022 -0.00022 2.07519 A21 2.00273 -0.00007 0.00000 -0.00104 -0.00104 2.00169 A22 2.07531 -0.00005 0.00000 -0.00021 -0.00021 2.07510 A23 2.08744 0.00009 0.00000 0.00082 0.00082 2.08826 A24 2.00274 -0.00007 0.00000 -0.00104 -0.00104 2.00171 A25 1.80291 0.00001 0.00000 0.00106 0.00106 1.80397 A26 1.76203 0.00008 0.00000 -0.00001 -0.00001 1.76202 A27 1.59635 -0.00003 0.00000 -0.00041 -0.00041 1.59595 A28 1.80284 0.00001 0.00000 0.00106 0.00106 1.80390 A29 1.59648 -0.00003 0.00000 -0.00040 -0.00040 1.59608 A30 1.76190 0.00008 0.00000 -0.00001 -0.00001 1.76189 D1 -0.00063 0.00000 0.00000 -0.00007 -0.00007 -0.00069 D2 2.01725 -0.00009 0.00000 -0.00161 -0.00162 2.01564 D3 -2.09882 0.00007 0.00000 0.00007 0.00007 -2.09874 D4 -2.01848 0.00009 0.00000 0.00148 0.00148 -2.01699 D5 -0.00060 0.00000 0.00000 -0.00007 -0.00007 -0.00067 D6 2.16652 0.00017 0.00000 0.00162 0.00162 2.16814 D7 2.09764 -0.00007 0.00000 -0.00022 -0.00022 2.09742 D8 -2.16767 -0.00016 0.00000 -0.00177 -0.00177 -2.16944 D9 -0.00055 0.00000 0.00000 -0.00008 -0.00008 -0.00063 D10 -1.13460 0.00016 0.00000 0.00319 0.00319 -1.13141 D11 1.63873 0.00011 0.00000 0.00095 0.00095 1.63968 D12 0.59287 0.00005 0.00000 0.00623 0.00623 0.59909 D13 -2.91699 -0.00001 0.00000 0.00399 0.00399 -2.91300 D14 -3.06624 -0.00014 0.00000 -0.00102 -0.00101 -3.06726 D15 -0.29292 -0.00020 0.00000 -0.00325 -0.00325 -0.29617 D16 1.13511 -0.00016 0.00000 -0.00311 -0.00311 1.13200 D17 -1.63822 -0.00011 0.00000 -0.00087 -0.00088 -1.63909 D18 -0.59243 -0.00005 0.00000 -0.00616 -0.00616 -0.59859 D19 2.91743 0.00001 0.00000 -0.00393 -0.00393 2.91350 D20 3.06661 0.00014 0.00000 0.00108 0.00108 3.06769 D21 0.29328 0.00020 0.00000 0.00332 0.00331 0.29659 D22 -0.59613 -0.00006 0.00000 -0.00377 -0.00377 -0.59990 D23 3.07368 0.00004 0.00000 -0.00257 -0.00257 3.07111 D24 2.91373 0.00000 0.00000 -0.00155 -0.00155 2.91217 D25 0.30035 0.00010 0.00000 -0.00035 -0.00035 0.30000 D26 -3.07331 -0.00004 0.00000 0.00264 0.00264 -3.07067 D27 0.59657 0.00006 0.00000 0.00384 0.00384 0.60042 D28 -0.29997 -0.00010 0.00000 0.00042 0.00041 -0.29956 D29 -2.91328 0.00000 0.00000 0.00162 0.00162 -2.91166 D30 1.13599 -0.00011 0.00000 -0.00369 -0.00369 1.13230 D31 -1.63734 -0.00005 0.00000 -0.00147 -0.00146 -1.63881 D32 -1.13547 0.00011 0.00000 0.00376 0.00376 -1.13171 D33 1.63786 0.00005 0.00000 0.00154 0.00154 1.63941 D34 -0.00056 0.00000 0.00000 -0.00008 -0.00008 -0.00063 D35 2.09723 -0.00006 0.00000 -0.00024 -0.00024 2.09699 D36 -2.16899 -0.00013 0.00000 -0.00139 -0.00139 -2.17039 D37 2.16783 0.00013 0.00000 0.00125 0.00125 2.16908 D38 -2.01757 0.00007 0.00000 0.00109 0.00109 -2.01648 D39 -0.00060 0.00000 0.00000 -0.00007 -0.00007 -0.00067 D40 -2.09841 0.00006 0.00000 0.00009 0.00009 -2.09832 D41 -0.00063 0.00000 0.00000 -0.00007 -0.00007 -0.00070 D42 2.01633 -0.00007 0.00000 -0.00122 -0.00122 2.01511 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.005118 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-1.194526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087104 -0.007213 -0.297172 2 6 0 -0.086562 -0.007365 1.845208 3 1 0 0.987198 0.006735 1.870693 4 1 0 0.986633 0.007634 -0.323057 5 1 0 -0.554791 0.938256 -0.498718 6 1 0 -0.553528 0.938409 2.046984 7 6 0 -0.747617 -1.178269 -0.615550 8 6 0 -0.747654 -1.178056 2.163661 9 6 0 -0.224626 -2.416623 1.844469 10 6 0 -0.223991 -2.416538 -0.296242 11 1 0 0.841315 -2.552228 -0.323089 12 1 0 -0.794436 -3.303263 -0.500425 13 1 0 -1.807577 -1.118136 -0.793753 14 1 0 -1.807589 -1.117381 2.341829 15 1 0 -0.795773 -3.302961 2.048383 16 1 0 0.840570 -2.553060 1.871795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142380 0.000000 3 H 2.419496 1.074154 0.000000 4 H 1.074151 2.419368 2.193750 0.000000 5 H 1.073901 2.570491 2.976503 1.809116 0.000000 6 H 2.570374 1.073899 1.809124 2.975824 2.545702 7 C 1.381670 2.804165 3.255030 2.121212 2.128499 8 C 2.804086 1.381657 2.121149 3.255361 3.406499 9 C 3.226576 2.413211 2.709588 3.470207 4.105453 10 C 2.413210 3.226269 3.469126 2.709786 3.377139 11 H 2.709194 3.469697 3.373760 2.563984 3.763434 12 H 3.377214 4.106827 4.444379 3.763736 4.248284 13 H 2.107313 3.340631 4.021861 3.049019 2.425957 14 H 3.340190 2.107298 3.049006 4.021809 3.723420 15 H 4.106799 3.377161 3.763595 4.445305 4.953153 16 H 3.470783 2.709400 2.563991 3.375776 4.444733 6 7 8 9 10 6 H 0.000000 7 C 3.406917 0.000000 8 C 2.128550 2.779211 0.000000 9 C 3.377193 2.803343 1.381843 0.000000 10 C 4.105480 1.381829 2.803423 2.140711 0.000000 11 H 4.443803 2.120850 3.255318 2.419282 1.074249 12 H 4.953697 2.128625 3.408232 2.570864 1.073955 13 H 3.724486 1.076516 3.142184 3.339463 2.107393 14 H 2.426082 3.142187 1.076516 2.107408 3.339911 15 H 4.248283 3.407811 2.128574 1.073958 2.570982 16 H 3.763583 3.255652 2.120914 1.074246 2.419155 11 12 13 14 15 11 H 0.000000 12 H 1.808641 0.000000 13 H 3.048733 2.426371 0.000000 14 H 4.022097 3.725986 3.135582 0.000000 15 H 2.977841 2.548809 3.724909 2.426241 0.000000 16 H 2.194884 2.977159 4.022043 3.048746 1.808633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071576 -1.206346 0.178495 2 6 0 1.070804 -1.206825 0.179085 3 1 0 1.096249 -1.282003 1.250303 4 1 0 -1.097501 -1.282255 1.249647 5 1 0 -1.273369 -2.123617 -0.342232 6 1 0 1.272333 -2.124554 -0.340934 7 6 0 -1.389605 0.000483 -0.414324 8 6 0 1.389606 -0.000505 -0.414322 9 6 0 1.070741 1.206386 0.178325 10 6 0 -1.069970 1.206864 0.178914 11 1 0 -1.096816 1.281729 1.250215 12 1 0 -1.273887 2.124666 -0.340158 13 1 0 -1.567788 0.000806 -1.475991 14 1 0 1.567793 -0.000824 -1.475988 15 1 0 1.274921 2.123728 -0.341462 16 1 0 1.098068 1.281987 1.249558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324028 3.7565989 2.3791196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7787860220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602797491 A.U. after 10 cycles Convg = 0.4140D-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 -0.000591982 -0.000429036 0.000052357 2 6 -0.000591499 -0.000429659 -0.000049473 3 1 0.000009097 -0.000062050 0.000011418 4 1 0.000009092 -0.000067971 -0.000008980 5 1 0.000100687 -0.000018670 -0.000282347 6 1 0.000094920 -0.000021067 0.000279697 7 6 0.000565207 0.000316232 -0.000199023 8 6 0.000565098 0.000313186 0.000199103 9 6 -0.000237203 0.000087951 -0.000391808 10 6 -0.000236792 0.000088535 0.000389103 11 1 -0.000000724 0.000063645 0.000010422 12 1 0.000035963 0.000040296 -0.000155880 13 1 0.000118290 0.000005522 0.000204866 14 1 0.000118269 0.000006167 -0.000205055 15 1 0.000041588 0.000037286 0.000158616 16 1 -0.000000009 0.000069633 -0.000013016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591982 RMS 0.000240945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000677068 RMS 0.000133223 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 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.16114 -0.00048 0.00587 0.01401 0.01969 Eigenvalues --- 0.01980 0.04075 0.04351 0.05262 0.06272 Eigenvalues --- 0.06319 0.06410 0.06587 0.06689 0.07181 Eigenvalues --- 0.07762 0.07859 0.08170 0.08279 0.08674 Eigenvalues --- 0.09776 0.09992 0.14936 0.14983 0.15126 Eigenvalues --- 0.15894 0.19244 0.26623 0.34429 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34478 Eigenvalues --- 0.34503 0.34597 0.36841 0.37597 0.38575 Eigenvalues --- 0.40602 0.490341000.000001000.000001000.00000 Eigenvalues --- 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 -0.54877 -0.00074 -0.00115 0.18489 -0.00074 R6 R7 R8 R9 R10 1 -0.00114 0.18489 -0.19085 0.00371 -0.19084 R11 R12 R13 R14 R15 1 0.00370 -0.00426 -0.00149 -0.00149 -0.00426 R16 A1 A2 A3 A4 1 0.61799 0.03707 -0.01593 0.08635 0.00249 A5 A6 A7 A8 A9 1 -0.01065 -0.04554 0.03692 -0.01580 0.08643 A10 A11 A12 A13 A14 1 0.00248 -0.01059 -0.04562 -0.01556 0.02101 A15 A16 A17 A18 A19 1 0.00415 -0.01549 0.02102 0.00408 0.02735 A20 A21 A22 A23 A24 1 0.03278 0.01636 0.03281 0.02729 0.01635 A25 A26 A27 A28 A29 1 -0.10914 -0.00878 -0.02862 -0.10906 -0.02880 A30 D1 D2 D3 D4 1 -0.00863 0.00116 0.01007 -0.01276 -0.00779 D5 D6 D7 D8 D9 1 0.00112 -0.02172 0.01504 0.02395 0.00112 D10 D11 D12 D13 D14 1 -0.08222 -0.05185 0.01004 0.04040 -0.10140 D15 D16 D17 D18 D19 1 -0.07103 0.08113 0.05076 -0.01101 -0.04137 D20 D21 D22 D23 D24 1 0.10050 0.07014 0.07098 -0.09195 0.03721 D25 D26 D27 D28 D29 1 -0.12572 0.09104 -0.07196 0.12482 -0.03818 D30 D31 D32 D33 D34 1 -0.01762 -0.05139 0.01650 0.05029 0.00117 D35 D36 D37 D38 D39 1 0.00875 0.01796 -0.01566 -0.00808 0.00112 D40 D41 D42 1 -0.00642 0.00116 0.01036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58330 -0.54877 -0.00044 -0.16114 2 R2 -0.00298 -0.00074 -0.00022 -0.00048 3 R3 -0.00407 -0.00115 0.00001 0.00587 4 R4 -0.05311 0.18489 0.00000 0.01401 5 R5 -0.00299 -0.00074 -0.00007 0.01969 6 R6 -0.00407 -0.00114 0.00000 0.01980 7 R7 -0.05310 0.18489 0.00000 0.04075 8 R8 0.05318 -0.19085 0.00000 0.04351 9 R9 0.00002 0.00371 0.00000 0.05262 10 R10 0.05318 -0.19084 -0.00001 0.06272 11 R11 0.00001 0.00370 -0.00022 0.06319 12 R12 0.00411 -0.00426 0.00000 0.06410 13 R13 0.00302 -0.00149 0.00000 0.06587 14 R14 0.00302 -0.00149 -0.00012 0.06689 15 R15 0.00411 -0.00426 -0.00004 0.07181 16 R16 -0.58266 0.61799 -0.00007 0.07762 17 A1 0.00011 0.03707 0.00000 0.07859 18 A2 -0.04300 -0.01593 0.00006 0.08170 19 A3 -0.11012 0.08635 0.00000 0.08279 20 A4 0.02066 0.00249 0.00000 0.08674 21 A5 0.01429 -0.01065 -0.00006 0.09776 22 A6 0.04397 -0.04554 -0.00009 0.09992 23 A7 0.00009 0.03692 0.00017 0.14936 24 A8 -0.04298 -0.01580 0.00000 0.14983 25 A9 -0.11011 0.08643 0.00021 0.15126 26 A10 0.02066 0.00248 0.00000 0.15894 27 A11 0.01426 -0.01059 0.00000 0.19244 28 A12 0.04397 -0.04562 0.00026 0.26623 29 A13 0.00008 -0.01556 0.00002 0.34429 30 A14 0.00681 0.02101 0.00000 0.34437 31 A15 -0.00683 0.00415 0.00000 0.34437 32 A16 0.00001 -0.01549 0.00001 0.34437 33 A17 0.00685 0.02102 0.00000 0.34441 34 A18 -0.00679 0.00408 0.00000 0.34441 35 A19 -0.04426 0.02735 0.00000 0.34478 36 A20 -0.01454 0.03278 0.00000 0.34503 37 A21 -0.02084 0.01636 0.00000 0.34597 38 A22 -0.01452 0.03281 -0.00022 0.36841 39 A23 -0.04427 0.02729 0.00034 0.37597 40 A24 -0.02084 0.01635 0.00000 0.38575 41 A25 0.10970 -0.10914 0.00000 0.40602 42 A26 0.04306 -0.00878 -0.00097 0.49034 43 A27 0.00037 -0.02862 0.000001000.00000 44 A28 0.10969 -0.10906 0.000001000.00000 45 A29 0.00039 -0.02880 0.000001000.00000 46 A30 0.04304 -0.00863 0.000001000.00000 47 D1 -0.00001 0.00116 0.000001000.00000 48 D2 0.01613 0.01007 0.000001000.00000 49 D3 0.00336 -0.01276 0.000001000.00000 50 D4 -0.01614 -0.00779 0.000001000.00000 51 D5 0.00000 0.00112 0.000001000.00000 52 D6 -0.01277 -0.02172 0.000001000.00000 53 D7 -0.00333 0.01504 0.000001000.00000 54 D8 0.01280 0.02395 0.000001000.00000 55 D9 0.00004 0.00112 0.000001000.00000 56 D10 0.05509 -0.08222 0.000001000.00000 57 D11 0.05389 -0.05185 0.000001000.00000 58 D12 -0.00598 0.01004 0.000001000.00000 59 D13 -0.00717 0.04040 0.000001000.00000 60 D14 0.16493 -0.10140 0.000001000.00000 61 D15 0.16373 -0.07103 0.000001000.00000 62 D16 -0.05510 0.08113 0.000001000.00000 63 D17 -0.05393 0.05076 0.000001000.00000 64 D18 0.00599 -0.01101 0.000001000.00000 65 D19 0.00716 -0.04137 0.000001000.00000 66 D20 -0.16492 0.10050 0.000001000.00000 67 D21 -0.16375 0.07014 0.000001000.00000 68 D22 -0.00530 0.07098 0.000001000.00000 69 D23 0.16547 -0.09195 0.000001000.00000 70 D24 -0.00686 0.03721 0.000001000.00000 71 D25 0.16391 -0.12572 0.000001000.00000 72 D26 -0.16548 0.09104 0.000001000.00000 73 D27 0.00529 -0.07196 0.000001000.00000 74 D28 -0.16390 0.12482 0.000001000.00000 75 D29 0.00688 -0.03818 0.000001000.00000 76 D30 0.05594 -0.01762 0.000001000.00000 77 D31 0.05438 -0.05139 0.000001000.00000 78 D32 -0.05593 0.01650 0.000001000.00000 79 D33 -0.05434 0.05029 0.000001000.00000 80 D34 -0.00003 0.00117 0.000001000.00000 81 D35 0.00332 0.00875 0.000001000.00000 82 D36 -0.01280 0.01796 0.000001000.00000 83 D37 0.01277 -0.01566 0.000001000.00000 84 D38 0.01612 -0.00808 0.000001000.00000 85 D39 0.00000 0.00112 0.000001000.00000 86 D40 -0.00335 -0.00642 0.000001000.00000 87 D41 0.00001 0.00116 0.000001000.00000 88 D42 -0.01611 0.01036 0.000001000.00000 RFO step: Lambda0=1.193543218D-06 Lambda=-5.70196254D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.116 Iteration 1 RMS(Cart)= 0.01842168 RMS(Int)= 0.00061009 Iteration 2 RMS(Cart)= 0.00059728 RMS(Int)= 0.00042405 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00042405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04851 0.00020 0.00000 -0.12980 -0.12984 3.91868 R2 2.02985 0.00001 0.00000 0.00205 0.00205 2.03190 R3 2.02938 -0.00001 0.00000 0.00160 0.00160 2.03098 R4 2.61098 -0.00068 0.00000 -0.00305 -0.00306 2.60792 R5 2.02986 0.00001 0.00000 0.00204 0.00204 2.03190 R6 2.02938 -0.00001 0.00000 0.00161 0.00161 2.03098 R7 2.61095 -0.00068 0.00000 -0.00321 -0.00322 2.60774 R8 2.61128 -0.00024 0.00000 -0.00592 -0.00591 2.60537 R9 2.03432 -0.00015 0.00000 -0.00205 -0.00205 2.03227 R10 2.61130 -0.00024 0.00000 -0.00576 -0.00575 2.60555 R11 2.03432 -0.00015 0.00000 -0.00205 -0.00205 2.03227 R12 2.02949 -0.00002 0.00000 0.00037 0.00037 2.02986 R13 2.03003 -0.00001 0.00000 0.00038 0.00038 2.03041 R14 2.03004 -0.00001 0.00000 0.00038 0.00038 2.03042 R15 2.02948 -0.00002 0.00000 0.00038 0.00038 2.02986 R16 4.04536 -0.00021 0.00000 -0.10596 -0.10592 3.93943 A1 1.59464 -0.00003 0.00000 0.03490 0.03508 1.62972 A2 1.75977 0.00021 0.00000 0.02584 0.02599 1.78576 A3 1.80338 0.00000 0.00000 0.02858 0.02858 1.83196 A4 2.00275 0.00000 0.00000 -0.01930 -0.02079 1.98195 A5 2.07605 -0.00006 0.00000 -0.01425 -0.01575 2.06031 A6 2.08836 -0.00003 0.00000 -0.01182 -0.01316 2.07520 A7 1.59478 -0.00003 0.00000 0.03548 0.03566 1.63044 A8 1.75964 0.00021 0.00000 0.02541 0.02555 1.78519 A9 1.80331 0.00000 0.00000 0.02822 0.02822 1.83153 A10 2.00276 0.00000 0.00000 -0.01924 -0.02074 1.98202 A11 2.07597 -0.00006 0.00000 -0.01461 -0.01611 2.05986 A12 2.08846 -0.00003 0.00000 -0.01140 -0.01272 2.07574 A13 2.12364 0.00009 0.00000 -0.01201 -0.01226 2.11138 A14 2.05048 -0.00007 0.00000 -0.00216 -0.00236 2.04813 A15 2.05039 -0.00004 0.00000 0.00216 0.00193 2.05232 A16 2.12364 0.00009 0.00000 -0.01202 -0.01226 2.11139 A17 2.05048 -0.00007 0.00000 -0.00237 -0.00257 2.04791 A18 2.05039 -0.00004 0.00000 0.00237 0.00213 2.05252 A19 2.08815 -0.00004 0.00000 -0.00406 -0.00460 2.08355 A20 2.07519 -0.00004 0.00000 -0.00996 -0.01019 2.06500 A21 2.00169 0.00002 0.00000 -0.00736 -0.00758 1.99412 A22 2.07510 -0.00004 0.00000 -0.01033 -0.01057 2.06453 A23 2.08826 -0.00004 0.00000 -0.00364 -0.00416 2.08410 A24 2.00171 0.00002 0.00000 -0.00731 -0.00753 1.99418 A25 1.80397 0.00004 0.00000 0.02414 0.02411 1.82808 A26 1.76202 0.00011 0.00000 0.01518 0.01513 1.77715 A27 1.59595 -0.00004 0.00000 0.00115 0.00129 1.59724 A28 1.80390 0.00004 0.00000 0.02378 0.02375 1.82765 A29 1.59608 -0.00004 0.00000 0.00174 0.00188 1.59796 A30 1.76189 0.00011 0.00000 0.01475 0.01469 1.77658 D1 -0.00069 0.00000 0.00000 -0.00458 -0.00458 -0.00528 D2 2.01564 0.00002 0.00000 -0.01339 -0.01355 2.00209 D3 -2.09874 0.00007 0.00000 -0.00427 -0.00443 -2.10318 D4 -2.01699 -0.00001 0.00000 0.00436 0.00452 -2.01247 D5 -0.00067 0.00000 0.00000 -0.00445 -0.00444 -0.00511 D6 2.16814 0.00005 0.00000 0.00468 0.00467 2.17281 D7 2.09742 -0.00007 0.00000 -0.00464 -0.00448 2.09294 D8 -2.16944 -0.00005 0.00000 -0.01344 -0.01344 -2.18288 D9 -0.00063 0.00000 0.00000 -0.00432 -0.00433 -0.00496 D10 -1.13141 0.00010 0.00000 0.04906 0.04910 -1.08231 D11 1.63968 0.00004 0.00000 0.01315 0.01325 1.65293 D12 0.59909 0.00004 0.00000 0.10298 0.10246 0.70156 D13 -2.91300 -0.00002 0.00000 0.06707 0.06661 -2.84639 D14 -3.06726 -0.00014 0.00000 0.00248 0.00291 -3.06434 D15 -0.29617 -0.00020 0.00000 -0.03343 -0.03294 -0.32911 D16 1.13200 -0.00010 0.00000 -0.04494 -0.04499 1.08702 D17 -1.63909 -0.00004 0.00000 -0.00905 -0.00917 -1.64826 D18 -0.59859 -0.00005 0.00000 -0.09921 -0.09869 -0.69728 D19 2.91350 0.00001 0.00000 -0.06333 -0.06287 2.85064 D20 3.06769 0.00014 0.00000 0.00105 0.00063 3.06831 D21 0.29659 0.00020 0.00000 0.03693 0.03645 0.33304 D22 -0.59990 -0.00004 0.00000 -0.06006 -0.05995 -0.65985 D23 3.07111 0.00007 0.00000 -0.01387 -0.01397 3.05714 D24 2.91217 0.00003 0.00000 -0.02327 -0.02314 2.88904 D25 0.30000 0.00013 0.00000 0.02291 0.02284 0.32284 D26 -3.07067 -0.00007 0.00000 0.01740 0.01751 -3.05316 D27 0.60042 0.00004 0.00000 0.06382 0.06371 0.66413 D28 -0.29956 -0.00013 0.00000 -0.01944 -0.01936 -0.31892 D29 -2.91166 -0.00003 0.00000 0.02698 0.02684 -2.88482 D30 1.13230 -0.00008 0.00000 -0.04719 -0.04723 1.08508 D31 -1.63881 -0.00002 0.00000 -0.01040 -0.01041 -1.64922 D32 -1.13171 0.00008 0.00000 0.05130 0.05134 -1.08037 D33 1.63941 0.00001 0.00000 0.01446 0.01447 1.65387 D34 -0.00063 0.00000 0.00000 -0.00431 -0.00432 -0.00495 D35 2.09699 -0.00005 0.00000 -0.01059 -0.01064 2.08634 D36 -2.17039 -0.00002 0.00000 -0.01592 -0.01611 -2.18650 D37 2.16908 0.00002 0.00000 0.00715 0.00735 2.17643 D38 -2.01648 -0.00003 0.00000 0.00088 0.00102 -2.01546 D39 -0.00067 0.00000 0.00000 -0.00445 -0.00444 -0.00511 D40 -2.09832 0.00005 0.00000 0.00169 0.00174 -2.09658 D41 -0.00070 0.00000 0.00000 -0.00459 -0.00458 -0.00528 D42 2.01511 0.00003 0.00000 -0.00991 -0.01005 2.00506 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.065399 0.001800 NO RMS Displacement 0.018494 0.001200 NO Predicted change in Energy=-8.334899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093926 -0.013433 -0.263068 2 6 0 -0.089593 -0.014801 1.810600 3 1 0 0.983710 0.003126 1.872464 4 1 0 0.979046 0.010243 -0.328617 5 1 0 -0.559063 0.928321 -0.490730 6 1 0 -0.549017 0.929131 2.040840 7 6 0 -0.740181 -1.179768 -0.618821 8 6 0 -0.740165 -1.178442 2.166929 9 6 0 -0.231890 -2.411355 1.816692 10 6 0 -0.227324 -2.410496 -0.267961 11 1 0 0.838397 -2.544494 -0.294867 12 1 0 -0.789513 -3.298685 -0.489049 13 1 0 -1.794886 -1.118642 -0.819857 14 1 0 -1.794623 -1.113027 2.367913 15 1 0 -0.799507 -3.296729 2.035170 16 1 0 0.833002 -2.551008 1.847378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.073674 0.000000 3 H 2.392086 1.075234 0.000000 4 H 1.075233 2.391416 2.201098 0.000000 5 H 1.074748 2.531008 2.969987 1.798591 0.000000 6 H 2.530520 1.074750 1.798635 2.965410 2.531590 7 C 1.380052 2.771733 3.252314 2.110945 2.119729 8 C 2.771237 1.379954 2.110581 3.255212 3.396233 9 C 3.177179 2.400783 2.703796 3.454396 4.072428 10 C 2.400777 3.174704 3.445808 2.705363 3.362644 11 H 2.697501 3.419577 3.347956 2.558829 3.748560 12 H 3.365678 4.069665 4.429788 3.755335 4.233284 13 H 2.103513 3.323522 4.028344 3.034864 2.413636 14 H 3.320172 2.103289 3.034864 4.028182 3.723648 15 H 4.069371 3.365333 3.754382 4.436982 4.928391 16 H 3.428187 2.699053 2.558700 3.363969 4.417050 6 7 8 9 10 6 H 0.000000 7 C 3.399676 0.000000 8 C 2.119976 2.785750 0.000000 9 C 3.362984 2.776129 1.378798 0.000000 10 C 4.072734 1.378702 2.776626 2.084658 0.000000 11 H 4.409821 2.111714 3.227754 2.371059 1.074450 12 H 4.932809 2.123461 3.398836 2.532733 1.074158 13 H 3.732179 1.075432 3.168108 3.326478 2.104930 14 H 2.414316 3.168104 1.075433 2.105144 3.329817 15 H 4.233282 3.395397 2.123211 1.074155 2.533222 16 H 3.749503 3.230688 2.112086 1.074449 2.370379 11 12 13 14 15 11 H 0.000000 12 H 1.804605 0.000000 13 H 3.040206 2.423386 0.000000 14 H 4.009026 3.734913 3.187776 0.000000 15 H 2.945787 2.524240 3.726396 2.422710 0.000000 16 H 2.142261 2.941168 4.008942 3.040256 1.804565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040250 -1.197921 0.172068 2 6 0 1.033414 -1.202192 0.176512 3 1 0 1.095051 -1.281802 1.247022 4 1 0 -1.106040 -1.282921 1.241916 5 1 0 -1.270275 -2.110855 -0.346316 6 1 0 1.261283 -2.118818 -0.336284 7 6 0 -1.392869 0.004477 -0.406242 8 6 0 1.392868 -0.004086 -0.406248 9 6 0 1.045744 1.198555 0.171890 10 6 0 -1.038905 1.202853 0.176359 11 1 0 -1.065642 1.275582 1.248011 12 1 0 -1.257595 2.122392 -0.333971 13 1 0 -1.593886 0.004461 -1.462720 14 1 0 1.593860 -0.009443 -1.462718 15 1 0 1.266613 2.114454 -0.344014 16 1 0 1.076613 1.276828 1.243039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834140 3.8521986 2.4230032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3097079340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601916096 A.U. after 12 cycles Convg = 0.2534D-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 0.004702426 0.007621429 -0.003243874 2 6 0.004740201 0.007597241 0.003300614 3 1 0.000352800 -0.000190269 -0.002221011 4 1 0.000349732 -0.000220638 0.002257419 5 1 -0.000361777 0.000288159 0.000774290 6 1 -0.000395839 0.000277374 -0.000831613 7 6 -0.005345528 -0.003471979 0.001050853 8 6 -0.005361939 -0.003461621 -0.001049835 9 6 0.001801558 -0.003365112 0.007222564 10 6 0.001838851 -0.003344168 -0.007274181 11 1 0.000100830 -0.000204209 0.000234402 12 1 -0.000189259 -0.000280484 0.000239652 13 1 -0.001081199 -0.000382080 0.000443056 14 1 -0.001084550 -0.000390496 -0.000448130 15 1 -0.000156858 -0.000296757 -0.000174786 16 1 0.000090550 -0.000176390 -0.000279420 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621429 RMS 0.002941319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008689043 RMS 0.001652442 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 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.16242 0.00569 0.01351 0.01580 0.01766 Eigenvalues --- 0.02007 0.04175 0.04192 0.05271 0.06167 Eigenvalues --- 0.06359 0.06499 0.06620 0.06820 0.07174 Eigenvalues --- 0.07689 0.07851 0.08205 0.08336 0.08740 Eigenvalues --- 0.10028 0.10153 0.14756 0.14791 0.14969 Eigenvalues --- 0.16308 0.19409 0.26423 0.34429 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34478 Eigenvalues --- 0.34504 0.34597 0.36794 0.37672 0.38524 Eigenvalues --- 0.40593 0.503961000.000001000.000001000.00000 Eigenvalues --- 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 -0.57928 0.00000 -0.00042 0.18419 0.00000 R6 R7 R8 R9 R10 1 -0.00041 0.18418 -0.19058 0.00313 -0.19047 R11 R12 R13 R14 R15 1 0.00312 -0.00398 -0.00147 -0.00147 -0.00398 R16 A1 A2 A3 A4 1 0.58950 0.04600 -0.00568 0.09557 -0.00771 A5 A6 A7 A8 A9 1 -0.01850 -0.05443 0.04606 -0.00575 0.09558 A10 A11 A12 A13 A14 1 -0.00769 -0.01846 -0.05444 -0.01464 0.01981 A15 A16 A17 A18 A19 1 0.00470 -0.01409 0.01952 0.00445 0.02729 A20 A21 A22 A23 A24 1 0.03255 0.01515 0.03232 0.02751 0.01514 A25 A26 A27 A28 A29 1 -0.09821 -0.00233 -0.03211 -0.09832 -0.03204 A30 D1 D2 D3 D4 1 -0.00237 -0.00047 0.00295 -0.01818 -0.00387 D5 D6 D7 D8 D9 1 -0.00046 -0.02159 0.01715 0.02057 -0.00056 D10 D11 D12 D13 D14 1 -0.06014 -0.03200 0.04539 0.07354 -0.09271 D15 D16 D17 D18 D19 1 -0.06457 0.06043 0.03231 -0.04514 -0.07325 D20 D21 D22 D23 D24 1 0.09296 0.06484 0.04822 -0.09627 0.01664 D25 D26 D27 D28 D29 1 -0.12785 0.09659 -0.04785 0.12814 -0.01631 D30 D31 D32 D33 D34 1 -0.03655 -0.06813 0.03691 0.06846 -0.00017 D35 D36 D37 D38 D39 1 0.00569 0.01318 -0.01377 -0.00792 -0.00043 D40 D41 D42 1 -0.00630 -0.00045 0.00704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58151 -0.57928 0.00453 -0.16242 2 R2 -0.00309 0.00000 0.00019 0.00569 3 R3 -0.00418 -0.00042 -0.00001 0.01351 4 R4 -0.05322 0.18419 0.00283 0.01580 5 R5 -0.00309 0.00000 0.00386 0.01766 6 R6 -0.00418 -0.00041 -0.00002 0.02007 7 R7 -0.05315 0.18418 -0.00001 0.04175 8 R8 0.05279 -0.19058 0.00031 0.04192 9 R9 -0.00008 0.00313 -0.00003 0.05271 10 R10 0.05286 -0.19047 0.00005 0.06167 11 R11 -0.00008 0.00312 0.00241 0.06359 12 R12 0.00400 -0.00398 -0.00001 0.06499 13 R13 0.00291 -0.00147 0.00094 0.06620 14 R14 0.00291 -0.00147 -0.00012 0.06820 15 R15 0.00400 -0.00398 0.00017 0.07174 16 R16 -0.58517 0.58950 0.00168 0.07689 17 A1 -0.00171 0.04600 0.00000 0.07851 18 A2 -0.04381 -0.00568 0.00154 0.08205 19 A3 -0.10932 0.09557 -0.00002 0.08336 20 A4 0.02457 -0.00771 0.00001 0.08740 21 A5 0.02023 -0.01850 0.00081 0.10028 22 A6 0.04975 -0.05443 0.00113 0.10153 23 A7 -0.00169 0.04606 0.00018 0.14756 24 A8 -0.04384 -0.00575 -0.00005 0.14791 25 A9 -0.10931 0.09558 0.00117 0.14969 26 A10 0.02458 -0.00769 0.00000 0.16308 27 A11 0.02005 -0.01846 0.00002 0.19409 28 A12 0.04986 -0.05444 0.00235 0.26423 29 A13 0.00010 -0.01464 0.00015 0.34429 30 A14 0.00602 0.01981 0.00000 0.34437 31 A15 -0.00648 0.00470 0.00001 0.34437 32 A16 -0.00050 -0.01409 0.00005 0.34437 33 A17 0.00632 0.01952 0.00000 0.34441 34 A18 -0.00618 0.00445 0.00001 0.34441 35 A19 -0.04811 0.02729 0.00034 0.34478 36 A20 -0.01664 0.03255 -0.00001 0.34504 37 A21 -0.02241 0.01515 0.00000 0.34597 38 A22 -0.01647 0.03232 -0.00080 0.36794 39 A23 -0.04822 0.02751 -0.00295 0.37672 40 A24 -0.02242 0.01514 -0.00001 0.38524 41 A25 0.11143 -0.09821 0.00000 0.40593 42 A26 0.04286 -0.00233 0.01290 0.50396 43 A27 -0.00021 -0.03211 0.000001000.00000 44 A28 0.11141 -0.09832 0.000001000.00000 45 A29 -0.00023 -0.03204 0.000001000.00000 46 A30 0.04289 -0.00237 0.000001000.00000 47 D1 -0.00002 -0.00047 0.000001000.00000 48 D2 0.01768 0.00295 0.000001000.00000 49 D3 0.00385 -0.01818 0.000001000.00000 50 D4 -0.01773 -0.00387 0.000001000.00000 51 D5 -0.00003 -0.00046 0.000001000.00000 52 D6 -0.01386 -0.02159 0.000001000.00000 53 D7 -0.00366 0.01715 0.000001000.00000 54 D8 0.01404 0.02057 0.000001000.00000 55 D9 0.00021 -0.00056 0.000001000.00000 56 D10 0.05742 -0.06014 0.000001000.00000 57 D11 0.05497 -0.03200 0.000001000.00000 58 D12 -0.00268 0.04539 0.000001000.00000 59 D13 -0.00512 0.07354 0.000001000.00000 60 D14 0.16473 -0.09271 0.000001000.00000 61 D15 0.16228 -0.06457 0.000001000.00000 62 D16 -0.05731 0.06043 0.000001000.00000 63 D17 -0.05495 0.03231 0.000001000.00000 64 D18 0.00277 -0.04514 0.000001000.00000 65 D19 0.00513 -0.07325 0.000001000.00000 66 D20 -0.16464 0.09296 0.000001000.00000 67 D21 -0.16228 0.06484 0.000001000.00000 68 D22 -0.00679 0.04822 0.000001000.00000 69 D23 0.16249 -0.09627 0.000001000.00000 70 D24 -0.00714 0.01664 0.000001000.00000 71 D25 0.16214 -0.12785 0.000001000.00000 72 D26 -0.16256 0.09659 0.000001000.00000 73 D27 0.00672 -0.04785 0.000001000.00000 74 D28 -0.16212 0.12814 0.000001000.00000 75 D29 0.00716 -0.01631 0.000001000.00000 76 D30 0.05302 -0.03655 0.000001000.00000 77 D31 0.05267 -0.06813 0.000001000.00000 78 D32 -0.05310 0.03691 0.000001000.00000 79 D33 -0.05266 0.06846 0.000001000.00000 80 D34 -0.00024 -0.00017 0.000001000.00000 81 D35 0.00267 0.00569 0.000001000.00000 82 D36 -0.01497 0.01318 0.000001000.00000 83 D37 0.01474 -0.01377 0.000001000.00000 84 D38 0.01764 -0.00792 0.000001000.00000 85 D39 0.00001 -0.00043 0.000001000.00000 86 D40 -0.00291 -0.00630 0.000001000.00000 87 D41 -0.00001 -0.00045 0.000001000.00000 88 D42 -0.01765 0.00704 0.000001000.00000 RFO step: Lambda0=1.261865999D-04 Lambda=-1.79660703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01667034 RMS(Int)= 0.00045151 Iteration 2 RMS(Cart)= 0.00046864 RMS(Int)= 0.00032403 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00032403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91868 0.00020 0.00000 0.11544 0.11540 4.03408 R2 2.03190 0.00021 0.00000 -0.00171 -0.00171 2.03018 R3 2.03098 0.00025 0.00000 -0.00136 -0.00136 2.02962 R4 2.60792 0.00869 0.00000 0.00348 0.00347 2.61139 R5 2.03190 0.00022 0.00000 -0.00170 -0.00170 2.03019 R6 2.03098 0.00023 0.00000 -0.00137 -0.00137 2.02961 R7 2.60774 0.00868 0.00000 0.00359 0.00358 2.61131 R8 2.60537 0.00369 0.00000 0.00592 0.00592 2.61129 R9 2.03227 0.00096 0.00000 0.00193 0.00193 2.03420 R10 2.60555 0.00371 0.00000 0.00581 0.00582 2.61137 R11 2.03227 0.00096 0.00000 0.00193 0.00193 2.03420 R12 2.02986 0.00029 0.00000 -0.00030 -0.00030 2.02956 R13 2.03041 0.00010 0.00000 -0.00033 -0.00033 2.03009 R14 2.03042 0.00012 0.00000 -0.00032 -0.00032 2.03010 R15 2.02986 0.00028 0.00000 -0.00032 -0.00032 2.02955 R16 3.93943 0.00532 0.00000 0.09380 0.09384 4.03327 A1 1.62972 -0.00072 0.00000 -0.03110 -0.03092 1.59880 A2 1.78576 -0.00071 0.00000 -0.02220 -0.02203 1.76373 A3 1.83196 -0.00058 0.00000 -0.02528 -0.02527 1.80668 A4 1.98195 0.00021 0.00000 0.01934 0.01821 2.00016 A5 2.06031 0.00066 0.00000 0.01505 0.01387 2.07418 A6 2.07520 0.00033 0.00000 0.01276 0.01174 2.08694 A7 1.63044 -0.00071 0.00000 -0.03148 -0.03130 1.59914 A8 1.78519 -0.00074 0.00000 -0.02194 -0.02178 1.76341 A9 1.83153 -0.00058 0.00000 -0.02504 -0.02504 1.80649 A10 1.98202 0.00021 0.00000 0.01930 0.01817 2.00020 A11 2.05986 0.00064 0.00000 0.01526 0.01409 2.07395 A12 2.07574 0.00036 0.00000 0.01250 0.01148 2.08722 A13 2.11138 0.00150 0.00000 0.01134 0.01115 2.12252 A14 2.04813 -0.00035 0.00000 0.00194 0.00181 2.04993 A15 2.05232 -0.00090 0.00000 -0.00197 -0.00214 2.05018 A16 2.11139 0.00151 0.00000 0.01133 0.01114 2.12253 A17 2.04791 -0.00032 0.00000 0.00211 0.00197 2.04988 A18 2.05252 -0.00093 0.00000 -0.00213 -0.00230 2.05022 A19 2.08355 0.00024 0.00000 0.00426 0.00386 2.08741 A20 2.06500 0.00027 0.00000 0.00903 0.00886 2.07386 A21 1.99412 -0.00015 0.00000 0.00672 0.00656 2.00068 A22 2.06453 0.00025 0.00000 0.00925 0.00908 2.07361 A23 2.08410 0.00027 0.00000 0.00399 0.00360 2.08770 A24 1.99418 -0.00014 0.00000 0.00669 0.00653 2.00071 A25 1.82808 -0.00108 0.00000 -0.02121 -0.02124 1.80684 A26 1.77715 0.00002 0.00000 -0.01267 -0.01271 1.76444 A27 1.59724 0.00043 0.00000 -0.00083 -0.00072 1.59652 A28 1.82765 -0.00108 0.00000 -0.02097 -0.02100 1.80665 A29 1.59796 0.00046 0.00000 -0.00120 -0.00110 1.59687 A30 1.77658 -0.00001 0.00000 -0.01243 -0.01246 1.76412 D1 -0.00528 0.00001 0.00000 0.00314 0.00314 -0.00213 D2 2.00209 -0.00008 0.00000 0.01104 0.01092 2.01301 D3 -2.10318 -0.00029 0.00000 0.00342 0.00329 -2.09989 D4 -2.01247 0.00010 0.00000 -0.00486 -0.00474 -2.01721 D5 -0.00511 0.00001 0.00000 0.00304 0.00305 -0.00206 D6 2.17281 -0.00020 0.00000 -0.00458 -0.00459 2.16822 D7 2.09294 0.00032 0.00000 0.00273 0.00285 2.09580 D8 -2.18288 0.00023 0.00000 0.01063 0.01063 -2.17224 D9 -0.00496 0.00002 0.00000 0.00301 0.00300 -0.00196 D10 -1.08231 -0.00098 0.00000 -0.04290 -0.04286 -1.12517 D11 1.65293 -0.00049 0.00000 -0.01277 -0.01269 1.64024 D12 0.70156 -0.00194 0.00000 -0.08955 -0.08992 0.61164 D13 -2.84639 -0.00145 0.00000 -0.05942 -0.05975 -2.90614 D14 -3.06434 0.00016 0.00000 -0.00355 -0.00324 -3.06758 D15 -0.32911 0.00065 0.00000 0.02658 0.02693 -0.30218 D16 1.08702 0.00096 0.00000 0.04006 0.04001 1.12703 D17 -1.64826 0.00048 0.00000 0.00996 0.00988 -1.63838 D18 -0.69728 0.00191 0.00000 0.08692 0.08729 -0.60999 D19 2.85064 0.00143 0.00000 0.05682 0.05715 2.90779 D20 3.06831 -0.00020 0.00000 0.00104 0.00074 3.06905 D21 0.33304 -0.00068 0.00000 -0.02905 -0.02940 0.30364 D22 -0.65985 0.00072 0.00000 0.05259 0.05267 -0.60718 D23 3.05714 0.00006 0.00000 0.01330 0.01322 3.07036 D24 2.88904 0.00011 0.00000 0.02151 0.02161 2.91065 D25 0.32284 -0.00055 0.00000 -0.01779 -0.01783 0.30501 D26 -3.05316 -0.00011 0.00000 -0.01581 -0.01573 -3.06889 D27 0.66413 -0.00075 0.00000 -0.05523 -0.05530 0.60883 D28 -0.31892 0.00051 0.00000 0.01532 0.01537 -0.30356 D29 -2.88482 -0.00013 0.00000 -0.02410 -0.02420 -2.90902 D30 1.08508 0.00071 0.00000 0.04207 0.04203 1.12711 D31 -1.64922 0.00010 0.00000 0.01098 0.01097 -1.63825 D32 -1.08037 -0.00073 0.00000 -0.04492 -0.04488 -1.12525 D33 1.65387 -0.00011 0.00000 -0.01379 -0.01378 1.64009 D34 -0.00495 0.00002 0.00000 0.00299 0.00298 -0.00197 D35 2.08634 0.00024 0.00000 0.00850 0.00846 2.09480 D36 -2.18650 0.00020 0.00000 0.01350 0.01335 -2.17315 D37 2.17643 -0.00017 0.00000 -0.00748 -0.00733 2.16911 D38 -2.01546 0.00005 0.00000 -0.00197 -0.00186 -2.01731 D39 -0.00511 0.00001 0.00000 0.00304 0.00304 -0.00207 D40 -2.09658 -0.00021 0.00000 -0.00238 -0.00234 -2.09892 D41 -0.00528 0.00001 0.00000 0.00313 0.00313 -0.00215 D42 2.00506 -0.00003 0.00000 0.00814 0.00803 2.01309 Item Value Threshold Converged? Maximum Force 0.008689 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.058048 0.001800 NO RMS Displacement 0.016668 0.001200 NO Predicted change in Energy=-8.979055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088305 -0.007340 -0.293423 2 6 0 -0.086549 -0.007884 1.841318 3 1 0 0.987285 0.006076 1.870888 4 1 0 0.985452 0.008928 -0.324387 5 1 0 -0.555889 0.937513 -0.498726 6 1 0 -0.551872 0.937881 2.047539 7 6 0 -0.746832 -1.178585 -0.616136 8 6 0 -0.746848 -1.178023 2.164245 9 6 0 -0.225839 -2.416518 1.841343 10 6 0 -0.223953 -2.416176 -0.292970 11 1 0 0.841472 -2.551138 -0.320053 12 1 0 -0.792936 -3.303235 -0.499951 13 1 0 -1.806525 -1.118821 -0.795673 14 1 0 -1.806451 -1.116550 2.343734 15 1 0 -0.796991 -3.302408 2.047375 16 1 0 0.839248 -2.553779 1.869893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134741 0.000000 3 H 2.416881 1.074332 0.000000 4 H 1.074326 2.416557 2.195278 0.000000 5 H 1.074026 2.567073 2.977253 1.807871 0.000000 6 H 2.566795 1.074022 1.807891 2.975290 2.546268 7 C 1.381888 2.800998 3.255130 2.120403 2.127937 8 C 2.800769 1.381847 2.120228 3.256226 3.406373 9 C 3.221844 2.412658 2.709521 3.469928 4.102973 10 C 2.412653 3.220859 3.466509 2.710125 3.376352 11 H 2.708525 3.464230 3.370583 2.564115 3.762344 12 H 3.376697 4.103640 4.443153 3.763497 4.247369 13 H 2.107113 3.338595 4.022600 3.047796 2.425032 14 H 3.337210 2.107042 3.047760 4.022474 3.723260 15 H 4.103540 3.376547 3.763091 4.446043 4.951534 16 H 3.467657 2.709151 2.564132 3.376938 4.443635 6 7 8 9 10 6 H 0.000000 7 C 3.407726 0.000000 8 C 2.128071 2.780381 0.000000 9 C 3.376508 2.800556 1.381877 0.000000 10 C 4.103073 1.381836 2.800776 2.134314 0.000000 11 H 4.440738 2.119971 3.252683 2.414314 1.074281 12 H 4.953270 2.128324 3.408312 2.567008 1.073991 13 H 3.726665 1.076455 3.144445 3.337130 2.107220 14 H 2.425364 3.144434 1.076455 2.107284 3.338492 15 H 4.247368 3.406968 2.128187 1.073995 2.567292 16 H 3.762773 3.253790 2.120153 1.074275 2.413982 11 12 13 14 15 11 H 0.000000 12 H 1.808122 0.000000 13 H 3.047890 2.426207 0.000000 14 H 4.020610 3.727646 3.139407 0.000000 15 H 2.975514 2.547330 3.724262 2.425863 0.000000 16 H 2.189949 2.973529 4.020505 3.047930 1.808100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068625 -1.205509 0.177324 2 6 0 1.066115 -1.207076 0.179146 3 1 0 1.095595 -1.282194 1.250443 4 1 0 -1.099681 -1.282870 1.248412 5 1 0 -1.274782 -2.122007 -0.343312 6 1 0 1.271481 -2.125001 -0.339277 7 6 0 -1.390191 0.001640 -0.413440 8 6 0 1.390189 -0.001538 -0.413438 9 6 0 1.068413 1.205580 0.177248 10 6 0 -1.065900 1.207141 0.179074 11 1 0 -1.092933 1.281236 1.250456 12 1 0 -1.272008 2.125358 -0.338473 13 1 0 -1.569708 0.002490 -1.474820 14 1 0 1.569695 -0.002738 -1.474820 15 1 0 1.275317 2.122363 -0.342524 16 1 0 1.097015 1.281937 1.248425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355890 3.7666194 2.3831388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9091501542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602794674 A.U. after 11 cycles Convg = 0.8874D-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 -0.000053621 0.000105359 -0.000454279 2 6 -0.000050146 0.000103639 0.000469041 3 1 0.000008366 -0.000084947 -0.000262206 4 1 0.000006399 -0.000100673 0.000275821 5 1 0.000011437 -0.000017488 -0.000092752 6 1 -0.000005287 -0.000024444 0.000076076 7 6 0.000052022 -0.000061876 0.000242841 8 6 0.000051088 -0.000067867 -0.000242783 9 6 -0.000060267 0.000051812 0.000522462 10 6 -0.000058135 0.000052768 -0.000538529 11 1 0.000020120 0.000027560 0.000074585 12 1 -0.000014888 0.000019194 -0.000050596 13 1 0.000036364 -0.000027666 0.000161160 14 1 0.000036261 -0.000029769 -0.000160582 15 1 0.000000821 0.000010450 0.000066782 16 1 0.000019468 0.000043948 -0.000087042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538529 RMS 0.000171929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000277889 RMS 0.000071029 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 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.16062 0.00596 0.01396 0.01701 0.01984 Eigenvalues --- 0.02088 0.04088 0.04162 0.05268 0.05958 Eigenvalues --- 0.06260 0.06425 0.06611 0.06682 0.07118 Eigenvalues --- 0.07757 0.07853 0.08210 0.08283 0.08678 Eigenvalues --- 0.09807 0.10095 0.13022 0.14955 0.14974 Eigenvalues --- 0.15942 0.19266 0.25547 0.34427 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34475 Eigenvalues --- 0.34506 0.34597 0.36359 0.37613 0.38569 Eigenvalues --- 0.40602 0.507411000.000001000.000001000.00000 Eigenvalues --- 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 0.59092 -0.00013 0.00033 -0.18359 -0.00013 R6 R7 R8 R9 R10 1 0.00032 -0.18362 0.19138 -0.00265 0.19137 R11 R12 R13 R14 R15 1 -0.00264 0.00403 0.00151 0.00152 0.00401 R16 A1 A2 A3 A4 1 -0.57784 -0.05469 0.01216 -0.09349 0.00387 A5 A6 A7 A8 A9 1 0.01412 0.05153 -0.05445 0.01194 -0.09363 A10 A11 A12 A13 A14 1 0.00388 0.01396 0.05171 0.01761 -0.01894 A15 A16 A17 A18 A19 1 -0.00500 0.01739 -0.01885 -0.00489 -0.02681 A20 A21 A22 A23 A24 1 -0.02948 -0.01454 -0.02954 -0.02670 -0.01451 A25 A26 A27 A28 A29 1 0.10213 0.00292 0.02922 0.10204 0.02947 A30 D1 D2 D3 D4 1 0.00266 -0.00141 -0.00844 0.01621 0.00567 D5 D6 D7 D8 D9 1 -0.00135 0.02330 -0.01889 -0.02592 -0.00127 D10 D11 D12 D13 D14 1 0.06872 0.04844 -0.04758 -0.06786 0.09458 D15 D16 D17 D18 D19 1 0.07429 -0.06743 -0.04714 0.04869 0.06898 D20 D21 D22 D23 D24 1 -0.09361 -0.07332 -0.05484 0.09360 -0.03169 D25 D26 D27 D28 D29 1 0.11675 -0.09262 0.05594 -0.11578 0.03279 D30 D31 D32 D33 D34 1 0.03125 0.05440 -0.02996 -0.05312 -0.00144 D35 D36 D37 D38 D39 1 -0.00628 -0.01409 0.01128 0.00644 -0.00137 D40 D41 D42 1 0.00342 -0.00142 -0.00923 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58315 0.59092 -0.00010 -0.16062 2 R2 -0.00300 -0.00013 0.00001 0.00596 3 R3 -0.00408 0.00033 0.00000 0.01396 4 R4 -0.05312 -0.18359 0.00046 0.01701 5 R5 -0.00300 -0.00013 0.00000 0.01984 6 R6 -0.00408 0.00032 -0.00005 0.02088 7 R7 -0.05310 -0.18362 0.00000 0.04088 8 R8 0.05312 0.19138 -0.00007 0.04162 9 R9 0.00001 -0.00265 -0.00001 0.05268 10 R10 0.05314 0.19137 0.00001 0.05958 11 R11 0.00000 -0.00264 0.00001 0.06260 12 R12 0.00410 0.00403 0.00000 0.06425 13 R13 0.00301 0.00151 -0.00001 0.06611 14 R14 0.00301 0.00152 -0.00011 0.06682 15 R15 0.00410 0.00401 -0.00011 0.07118 16 R16 -0.58296 -0.57784 0.00006 0.07757 17 A1 -0.00014 -0.05469 0.00000 0.07853 18 A2 -0.04312 0.01216 0.00008 0.08210 19 A3 -0.10999 -0.09349 0.00000 0.08283 20 A4 0.02115 0.00387 0.00000 0.08678 21 A5 0.01504 0.01412 -0.00003 0.09807 22 A6 0.04474 0.05153 -0.00006 0.10095 23 A7 -0.00015 -0.05445 0.00022 0.13022 24 A8 -0.04311 0.01194 -0.00001 0.14955 25 A9 -0.10999 -0.09363 -0.00001 0.14974 26 A10 0.02116 0.00388 0.00000 0.15942 27 A11 0.01497 0.01396 0.00000 0.19266 28 A12 0.04477 0.05171 0.00024 0.25547 29 A13 0.00014 0.01761 -0.00001 0.34427 30 A14 0.00668 -0.01894 0.00000 0.34437 31 A15 -0.00679 -0.00500 0.00000 0.34437 32 A16 -0.00010 0.01739 0.00000 0.34437 33 A17 0.00680 -0.01885 0.00000 0.34441 34 A18 -0.00668 -0.00489 0.00000 0.34441 35 A19 -0.04477 -0.02681 0.00002 0.34475 36 A20 -0.01486 -0.02948 0.00001 0.34506 37 A21 -0.02107 -0.01454 0.00000 0.34597 38 A22 -0.01479 -0.02954 -0.00016 0.36359 39 A23 -0.04480 -0.02670 -0.00007 0.37613 40 A24 -0.02108 -0.01451 0.00000 0.38569 41 A25 0.10987 0.10213 0.00000 0.40602 42 A26 0.04307 0.00292 -0.00020 0.50741 43 A27 0.00030 0.02922 0.000001000.00000 44 A28 0.10986 0.10204 0.000001000.00000 45 A29 0.00031 0.02947 0.000001000.00000 46 A30 0.04306 0.00266 0.000001000.00000 47 D1 -0.00001 -0.00141 0.000001000.00000 48 D2 0.01632 -0.00844 0.000001000.00000 49 D3 0.00341 0.01621 0.000001000.00000 50 D4 -0.01634 0.00567 0.000001000.00000 51 D5 -0.00001 -0.00135 0.000001000.00000 52 D6 -0.01292 0.02330 0.000001000.00000 53 D7 -0.00332 -0.01889 0.000001000.00000 54 D8 0.01301 -0.02592 0.000001000.00000 55 D9 0.00009 -0.00127 0.000001000.00000 56 D10 0.05534 0.06872 0.000001000.00000 57 D11 0.05400 0.04844 0.000001000.00000 58 D12 -0.00562 -0.04758 0.000001000.00000 59 D13 -0.00696 -0.06786 0.000001000.00000 60 D14 0.16491 0.09458 0.000001000.00000 61 D15 0.16357 0.07429 0.000001000.00000 62 D16 -0.05532 -0.06743 0.000001000.00000 63 D17 -0.05402 -0.04714 0.000001000.00000 64 D18 0.00565 0.04869 0.000001000.00000 65 D19 0.00695 0.06898 0.000001000.00000 66 D20 -0.16489 -0.09361 0.000001000.00000 67 D21 -0.16359 -0.07332 0.000001000.00000 68 D22 -0.00546 -0.05484 0.000001000.00000 69 D23 0.16509 0.09360 0.000001000.00000 70 D24 -0.00689 -0.03169 0.000001000.00000 71 D25 0.16367 0.11675 0.000001000.00000 72 D26 -0.16511 -0.09262 0.000001000.00000 73 D27 0.00544 0.05594 0.000001000.00000 74 D28 -0.16365 -0.11578 0.000001000.00000 75 D29 0.00690 0.03279 0.000001000.00000 76 D30 0.05556 0.03125 0.000001000.00000 77 D31 0.05414 0.05440 0.000001000.00000 78 D32 -0.05558 -0.02996 0.000001000.00000 79 D33 -0.05412 -0.05312 0.000001000.00000 80 D34 -0.00009 -0.00144 0.000001000.00000 81 D35 0.00322 -0.00628 0.000001000.00000 82 D36 -0.01308 -0.01409 0.000001000.00000 83 D37 0.01300 0.01128 0.000001000.00000 84 D38 0.01631 0.00644 0.000001000.00000 85 D39 0.00001 -0.00137 0.000001000.00000 86 D40 -0.00331 0.00342 0.000001000.00000 87 D41 0.00001 -0.00142 0.000001000.00000 88 D42 -0.01630 -0.00923 0.000001000.00000 RFO step: Lambda0=6.691755543D-08 Lambda=-1.38258522D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158476 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03408 0.00010 0.00000 0.00972 0.00972 4.04380 R2 2.03018 0.00000 0.00000 -0.00023 -0.00023 2.02995 R3 2.02962 0.00000 0.00000 -0.00020 -0.00020 2.02941 R4 2.61139 -0.00007 0.00000 -0.00110 -0.00110 2.61029 R5 2.03019 0.00000 0.00000 -0.00023 -0.00023 2.02997 R6 2.02961 0.00000 0.00000 -0.00021 -0.00021 2.02940 R7 2.61131 -0.00007 0.00000 -0.00110 -0.00110 2.61021 R8 2.61129 -0.00017 0.00000 -0.00097 -0.00097 2.61033 R9 2.03420 -0.00006 0.00000 -0.00016 -0.00016 2.03404 R10 2.61137 -0.00016 0.00000 -0.00096 -0.00096 2.61041 R11 2.03420 -0.00006 0.00000 -0.00016 -0.00016 2.03404 R12 2.02956 0.00000 0.00000 -0.00010 -0.00010 2.02946 R13 2.03009 0.00001 0.00000 -0.00003 -0.00003 2.03005 R14 2.03010 0.00001 0.00000 -0.00003 -0.00003 2.03007 R15 2.02955 0.00000 0.00000 -0.00010 -0.00010 2.02945 R16 4.03327 0.00028 0.00000 0.00969 0.00969 4.04296 A1 1.59880 -0.00013 0.00000 -0.00376 -0.00376 1.59505 A2 1.76373 0.00006 0.00000 -0.00092 -0.00092 1.76280 A3 1.80668 -0.00003 0.00000 -0.00225 -0.00225 1.80443 A4 2.00016 0.00004 0.00000 0.00182 0.00181 2.00198 A5 2.07418 0.00002 0.00000 0.00077 0.00075 2.07493 A6 2.08694 -0.00001 0.00000 0.00100 0.00099 2.08793 A7 1.59914 -0.00013 0.00000 -0.00373 -0.00373 1.59541 A8 1.76341 0.00005 0.00000 -0.00097 -0.00097 1.76244 A9 1.80649 -0.00003 0.00000 -0.00224 -0.00224 1.80424 A10 2.00020 0.00004 0.00000 0.00183 0.00182 2.00202 A11 2.07395 0.00002 0.00000 0.00075 0.00073 2.07468 A12 2.08722 0.00000 0.00000 0.00101 0.00101 2.08823 A13 2.12252 0.00013 0.00000 0.00090 0.00090 2.12342 A14 2.04993 -0.00005 0.00000 0.00029 0.00028 2.05022 A15 2.05018 -0.00006 0.00000 0.00000 0.00000 2.05018 A16 2.12253 0.00013 0.00000 0.00090 0.00090 2.12343 A17 2.04988 -0.00004 0.00000 0.00033 0.00033 2.05021 A18 2.05022 -0.00007 0.00000 -0.00004 -0.00004 2.05018 A19 2.08741 -0.00001 0.00000 0.00048 0.00047 2.08788 A20 2.07386 0.00001 0.00000 0.00092 0.00091 2.07477 A21 2.00068 0.00002 0.00000 0.00101 0.00101 2.00169 A22 2.07361 0.00001 0.00000 0.00091 0.00090 2.07451 A23 2.08770 -0.00001 0.00000 0.00050 0.00049 2.08819 A24 2.00071 0.00002 0.00000 0.00102 0.00101 2.00172 A25 1.80684 -0.00006 0.00000 -0.00225 -0.00225 1.80459 A26 1.76444 0.00006 0.00000 -0.00109 -0.00109 1.76335 A27 1.59652 -0.00003 0.00000 -0.00121 -0.00121 1.59531 A28 1.80665 -0.00006 0.00000 -0.00225 -0.00225 1.80440 A29 1.59687 -0.00002 0.00000 -0.00120 -0.00120 1.59567 A30 1.76412 0.00006 0.00000 -0.00114 -0.00114 1.76298 D1 -0.00213 0.00000 0.00000 0.00030 0.00030 -0.00183 D2 2.01301 0.00003 0.00000 0.00120 0.00120 2.01421 D3 -2.09989 0.00003 0.00000 0.00101 0.00101 -2.09888 D4 -2.01721 -0.00002 0.00000 -0.00059 -0.00059 -2.01779 D5 -0.00206 0.00000 0.00000 0.00031 0.00031 -0.00175 D6 2.16822 0.00001 0.00000 0.00012 0.00012 2.16834 D7 2.09580 -0.00002 0.00000 -0.00039 -0.00039 2.09541 D8 -2.17224 0.00000 0.00000 0.00051 0.00051 -2.17174 D9 -0.00196 0.00001 0.00000 0.00031 0.00031 -0.00164 D10 -1.12517 -0.00003 0.00000 -0.00437 -0.00437 -1.12954 D11 1.64024 0.00000 0.00000 -0.00084 -0.00084 1.63940 D12 0.61164 -0.00020 0.00000 -0.00994 -0.00994 0.60170 D13 -2.90614 -0.00017 0.00000 -0.00640 -0.00640 -2.91254 D14 -3.06758 -0.00008 0.00000 -0.00212 -0.00212 -3.06970 D15 -0.30218 -0.00005 0.00000 0.00142 0.00142 -0.30076 D16 1.12703 0.00002 0.00000 0.00406 0.00406 1.13108 D17 -1.63838 0.00000 0.00000 0.00052 0.00052 -1.63786 D18 -0.60999 0.00019 0.00000 0.00959 0.00959 -0.60040 D19 2.90779 0.00017 0.00000 0.00605 0.00606 2.91385 D20 3.06905 0.00007 0.00000 0.00175 0.00175 3.07080 D21 0.30364 0.00004 0.00000 -0.00178 -0.00178 0.30186 D22 -0.60718 0.00007 0.00000 0.00653 0.00653 -0.60065 D23 3.07036 0.00004 0.00000 0.00130 0.00129 3.07165 D24 2.91065 0.00004 0.00000 0.00293 0.00294 2.91358 D25 0.30501 0.00001 0.00000 -0.00230 -0.00230 0.30271 D26 -3.06889 -0.00005 0.00000 -0.00165 -0.00165 -3.07054 D27 0.60883 -0.00008 0.00000 -0.00685 -0.00685 0.60198 D28 -0.30356 -0.00002 0.00000 0.00197 0.00197 -0.30159 D29 -2.90902 -0.00005 0.00000 -0.00324 -0.00324 -2.91226 D30 1.12711 0.00001 0.00000 0.00406 0.00406 1.13117 D31 -1.63825 -0.00002 0.00000 0.00047 0.00046 -1.63778 D32 -1.12525 -0.00002 0.00000 -0.00437 -0.00437 -1.12961 D33 1.64009 0.00001 0.00000 -0.00075 -0.00075 1.63934 D34 -0.00197 0.00001 0.00000 0.00031 0.00031 -0.00165 D35 2.09480 0.00000 0.00000 0.00053 0.00053 2.09533 D36 -2.17315 0.00001 0.00000 0.00115 0.00115 -2.17199 D37 2.16911 0.00000 0.00000 -0.00053 -0.00053 2.16858 D38 -2.01731 -0.00001 0.00000 -0.00032 -0.00032 -2.01763 D39 -0.00207 0.00000 0.00000 0.00031 0.00031 -0.00176 D40 -2.09892 0.00002 0.00000 0.00010 0.00010 -2.09882 D41 -0.00215 0.00000 0.00000 0.00031 0.00031 -0.00184 D42 2.01309 0.00002 0.00000 0.00094 0.00093 2.01402 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.001585 0.001200 NO Predicted change in Energy=-6.883225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088110 -0.007446 -0.295965 2 6 0 -0.086637 -0.007893 1.843919 3 1 0 0.987190 0.004972 1.869621 4 1 0 0.985656 0.007396 -0.322747 5 1 0 -0.555292 0.937676 -0.500383 6 1 0 -0.551912 0.938022 2.048987 7 6 0 -0.747408 -1.178427 -0.615553 8 6 0 -0.747429 -1.177939 2.163663 9 6 0 -0.225321 -2.416209 1.843874 10 6 0 -0.223726 -2.415935 -0.295565 11 1 0 0.841757 -2.550550 -0.321504 12 1 0 -0.793101 -3.302983 -0.501232 13 1 0 -1.807300 -1.118795 -0.793446 14 1 0 -1.807247 -1.116907 2.341521 15 1 0 -0.796528 -3.302247 2.048849 16 1 0 0.839873 -2.552793 1.870979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139885 0.000000 3 H 2.417890 1.074212 0.000000 4 H 1.074203 2.417538 2.192370 0.000000 5 H 1.073918 2.570893 2.977601 1.808728 0.000000 6 H 2.570568 1.073912 1.808753 2.975786 2.549372 7 C 1.381306 2.802815 3.253515 2.120242 2.127925 8 C 2.802593 1.381264 2.120057 3.254357 3.407328 9 C 3.224885 2.412306 2.707945 3.469089 4.105237 10 C 2.412304 3.224105 3.466286 2.708483 3.376180 11 H 2.707892 3.466421 3.369402 2.561991 3.761843 12 H 3.376345 4.105660 4.442178 3.762239 4.247321 13 H 2.106703 3.339233 4.020442 3.048027 2.425383 14 H 3.338064 2.106661 3.047980 4.020285 3.723590 15 H 4.105572 3.376197 3.761844 4.444591 4.953153 16 H 3.469235 2.708445 2.562005 3.374650 4.444459 6 7 8 9 10 6 H 0.000000 7 C 3.408423 0.000000 8 C 2.128067 2.779216 0.000000 9 C 3.376329 2.802403 1.381367 0.000000 10 C 4.105320 1.381326 2.802624 2.139440 0.000000 11 H 4.442034 2.120055 3.253555 2.417760 1.074267 12 H 4.954585 2.128120 3.408748 2.570655 1.073937 13 H 3.726381 1.076370 3.141865 3.337874 2.106695 14 H 2.425732 3.141867 1.076370 2.106734 3.339047 15 H 4.247318 3.407648 2.127974 1.073943 2.570979 16 H 3.762252 3.254411 2.120240 1.074257 2.417414 11 12 13 14 15 11 H 0.000000 12 H 1.808651 0.000000 13 H 3.047976 2.425833 0.000000 14 H 4.020479 3.726750 3.134967 0.000000 15 H 2.977851 2.550084 3.723945 2.425473 0.000000 16 H 2.192485 2.976034 4.020328 3.048020 1.808625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070889 -1.205566 0.177702 2 6 0 1.068995 -1.206726 0.179237 3 1 0 1.094625 -1.280616 1.250598 4 1 0 -1.097745 -1.281390 1.248888 5 1 0 -1.275950 -2.122464 -0.342442 6 1 0 1.273419 -2.124815 -0.339040 7 6 0 -1.389607 0.001218 -0.413988 8 6 0 1.389607 -0.001245 -0.413985 9 6 0 1.070667 1.205579 0.177646 10 6 0 -1.068773 1.206736 0.179183 11 1 0 -1.094678 1.280599 1.250595 12 1 0 -1.273777 2.124855 -0.338862 13 1 0 -1.567480 0.002045 -1.475559 14 1 0 1.567484 -0.002074 -1.475556 15 1 0 1.276304 2.122501 -0.342279 16 1 0 1.097806 1.281386 1.248882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359889 3.7597112 2.3809714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8562283310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801636 A.U. after 10 cycles Convg = 0.5252D-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 -0.000106095 0.000116731 0.000005361 2 6 -0.000099311 0.000117158 -0.000001619 3 1 0.000014743 -0.000000653 -0.000001551 4 1 0.000015249 -0.000018062 0.000005958 5 1 0.000054330 0.000018403 -0.000103170 6 1 0.000038534 0.000010931 0.000098221 7 6 0.000049953 0.000079564 -0.000141605 8 6 0.000048280 0.000064360 0.000142011 9 6 -0.000031337 -0.000209110 -0.000096890 10 6 -0.000024892 -0.000210029 0.000093493 11 1 -0.000013158 0.000008318 -0.000001744 12 1 0.000024505 0.000000488 -0.000068696 13 1 -0.000000034 0.000001815 0.000077466 14 1 0.000000002 0.000003359 -0.000077808 15 1 0.000039676 -0.000008895 0.000073876 16 1 -0.000010445 0.000025622 -0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210029 RMS 0.000074037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183715 RMS 0.000045746 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 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.15821 0.00689 0.01400 0.01633 0.01777 Eigenvalues --- 0.01981 0.03965 0.04075 0.04906 0.05267 Eigenvalues --- 0.06272 0.06417 0.06594 0.06643 0.07098 Eigenvalues --- 0.07769 0.07853 0.08226 0.08280 0.08679 Eigenvalues --- 0.09756 0.10053 0.11809 0.14973 0.14994 Eigenvalues --- 0.15906 0.19251 0.24920 0.34422 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34472 Eigenvalues --- 0.34507 0.34597 0.36033 0.37573 0.38573 Eigenvalues --- 0.40601 0.518221000.000001000.000001000.00000 Eigenvalues --- 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 0.60004 -0.00061 0.00011 -0.18232 -0.00064 R6 R7 R8 R9 R10 1 0.00013 -0.18235 0.19298 -0.00151 0.19297 R11 R12 R13 R14 R15 1 -0.00150 0.00413 0.00148 0.00145 0.00415 R16 A1 A2 A3 A4 1 -0.56848 -0.06140 0.01203 -0.09408 0.00318 A5 A6 A7 A8 A9 1 0.01333 0.05547 -0.06108 0.01181 -0.09435 A10 A11 A12 A13 A14 1 0.00322 0.01315 0.05567 0.01481 -0.01631 A15 A16 A17 A18 A19 1 -0.00397 0.01464 -0.01641 -0.00370 -0.02438 A20 A21 A22 A23 A24 1 -0.02729 -0.01491 -0.02739 -0.02423 -0.01486 A25 A26 A27 A28 A29 1 0.10177 -0.00369 0.02907 0.10153 0.02941 A30 D1 D2 D3 D4 1 -0.00394 -0.00245 -0.01158 0.01724 0.00678 D5 D6 D7 D8 D9 1 -0.00235 0.02647 -0.02199 -0.03112 -0.00230 D10 D11 D12 D13 D14 1 0.06650 0.04889 -0.05830 -0.07592 0.09121 D15 D16 D17 D18 D19 1 0.07359 -0.06426 -0.04668 0.06034 0.07792 D20 D21 D22 D23 D24 1 -0.08937 -0.07178 -0.05189 0.08953 -0.03176 D25 D26 D27 D28 D29 1 0.10966 -0.08765 0.05395 -0.10782 0.03379 D30 D31 D32 D33 D34 1 0.03464 0.05476 -0.03238 -0.05254 -0.00244 D35 D36 D37 D38 D39 1 -0.00549 -0.01452 0.00971 0.00666 -0.00236 D40 D41 D42 1 0.00059 -0.00246 -0.01149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58306 0.60004 0.00011 -0.15821 2 R2 -0.00300 -0.00061 -0.00004 0.00689 3 R3 -0.00409 0.00011 0.00000 0.01400 4 R4 -0.05314 -0.18232 -0.00006 0.01633 5 R5 -0.00300 -0.00064 -0.00004 0.01777 6 R6 -0.00408 0.00013 0.00000 0.01981 7 R7 -0.05313 -0.18235 -0.00004 0.03965 8 R8 0.05314 0.19298 0.00000 0.04075 9 R9 0.00000 -0.00151 -0.00014 0.04906 10 R10 0.05317 0.19297 0.00002 0.05267 11 R11 0.00000 -0.00150 0.00000 0.06272 12 R12 0.00410 0.00413 0.00000 0.06417 13 R13 0.00301 0.00148 0.00000 0.06594 14 R14 0.00301 0.00145 0.00001 0.06643 15 R15 0.00409 0.00415 0.00002 0.07098 16 R16 -0.58289 -0.56848 0.00002 0.07769 17 A1 -0.00014 -0.06140 0.00000 0.07853 18 A2 -0.04301 0.01203 -0.00001 0.08226 19 A3 -0.11000 -0.09408 0.00000 0.08280 20 A4 0.02084 0.00318 0.00000 0.08679 21 A5 0.01451 0.01333 -0.00001 0.09756 22 A6 0.04437 0.05547 0.00003 0.10053 23 A7 -0.00015 -0.06108 0.00018 0.11809 24 A8 -0.04299 0.01181 0.00000 0.14973 25 A9 -0.10999 -0.09435 0.00000 0.14994 26 A10 0.02085 0.00322 0.00000 0.15906 27 A11 0.01445 0.01315 0.00000 0.19251 28 A12 0.04438 0.05567 0.00017 0.24920 29 A13 0.00010 0.01481 0.00003 0.34422 30 A14 0.00675 -0.01631 0.00001 0.34436 31 A15 -0.00684 -0.00397 0.00000 0.34437 32 A16 -0.00008 0.01464 0.00000 0.34437 33 A17 0.00685 -0.01641 0.00000 0.34441 34 A18 -0.00675 -0.00370 0.00000 0.34441 35 A19 -0.04444 -0.02438 0.00000 0.34472 36 A20 -0.01456 -0.02729 -0.00001 0.34507 37 A21 -0.02088 -0.01491 0.00000 0.34597 38 A22 -0.01451 -0.02739 -0.00007 0.36033 39 A23 -0.04446 -0.02423 0.00005 0.37573 40 A24 -0.02089 -0.01486 0.00000 0.38573 41 A25 0.10989 0.10177 0.00000 0.40601 42 A26 0.04302 -0.00369 0.00027 0.51822 43 A27 0.00026 0.02907 0.000001000.00000 44 A28 0.10989 0.10153 0.000001000.00000 45 A29 0.00027 0.02941 0.000001000.00000 46 A30 0.04300 -0.00394 0.000001000.00000 47 D1 -0.00001 -0.00245 0.000001000.00000 48 D2 0.01619 -0.01158 0.000001000.00000 49 D3 0.00331 0.01724 0.000001000.00000 50 D4 -0.01621 0.00678 0.000001000.00000 51 D5 -0.00001 -0.00235 0.000001000.00000 52 D6 -0.01289 0.02647 0.000001000.00000 53 D7 -0.00324 -0.02199 0.000001000.00000 54 D8 0.01296 -0.03112 0.000001000.00000 55 D9 0.00008 -0.00230 0.000001000.00000 56 D10 0.05541 0.06650 0.000001000.00000 57 D11 0.05406 0.04889 0.000001000.00000 58 D12 -0.00568 -0.05830 0.000001000.00000 59 D13 -0.00702 -0.07592 0.000001000.00000 60 D14 0.16507 0.09121 0.000001000.00000 61 D15 0.16372 0.07359 0.000001000.00000 62 D16 -0.05539 -0.06426 0.000001000.00000 63 D17 -0.05408 -0.04668 0.000001000.00000 64 D18 0.00570 0.06034 0.000001000.00000 65 D19 0.00701 0.07792 0.000001000.00000 66 D20 -0.16506 -0.08937 0.000001000.00000 67 D21 -0.16374 -0.07178 0.000001000.00000 68 D22 -0.00552 -0.05189 0.000001000.00000 69 D23 0.16520 0.08953 0.000001000.00000 70 D24 -0.00694 -0.03176 0.000001000.00000 71 D25 0.16379 0.10966 0.000001000.00000 72 D26 -0.16522 -0.08765 0.000001000.00000 73 D27 0.00550 0.05395 0.000001000.00000 74 D28 -0.16377 -0.10782 0.000001000.00000 75 D29 0.00695 0.03379 0.000001000.00000 76 D30 0.05561 0.03464 0.000001000.00000 77 D31 0.05419 0.05476 0.000001000.00000 78 D32 -0.05563 -0.03238 0.000001000.00000 79 D33 -0.05418 -0.05254 0.000001000.00000 80 D34 -0.00008 -0.00244 0.000001000.00000 81 D35 0.00324 -0.00549 0.000001000.00000 82 D36 -0.01295 -0.01452 0.000001000.00000 83 D37 0.01289 0.00971 0.000001000.00000 84 D38 0.01620 0.00666 0.000001000.00000 85 D39 0.00001 -0.00236 0.000001000.00000 86 D40 -0.00331 0.00059 0.000001000.00000 87 D41 0.00001 -0.00246 0.000001000.00000 88 D42 -0.01618 -0.01149 0.000001000.00000 RFO step: Lambda0=8.357757339D-08 Lambda=-1.62319592D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085389 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04380 0.00012 0.00000 0.00033 0.00033 4.04412 R2 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R3 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 R4 2.61029 0.00009 0.00000 0.00048 0.00048 2.61077 R5 2.02997 0.00001 0.00000 0.00008 0.00008 2.03004 R6 2.02940 0.00001 0.00000 0.00003 0.00003 2.02943 R7 2.61021 0.00009 0.00000 0.00045 0.00045 2.61066 R8 2.61033 0.00018 0.00000 0.00033 0.00033 2.61066 R9 2.03404 -0.00001 0.00000 0.00007 0.00007 2.03412 R10 2.61041 0.00018 0.00000 0.00036 0.00036 2.61077 R11 2.03404 -0.00001 0.00000 0.00007 0.00007 2.03412 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R13 2.03005 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R14 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R15 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02942 R16 4.04296 0.00002 0.00000 0.00134 0.00134 4.04430 A1 1.59505 -0.00001 0.00000 -0.00012 -0.00012 1.59492 A2 1.76280 0.00008 0.00000 0.00154 0.00154 1.76434 A3 1.80443 -0.00002 0.00000 0.00010 0.00010 1.80453 A4 2.00198 -0.00001 0.00000 -0.00047 -0.00047 2.00151 A5 2.07493 -0.00001 0.00000 -0.00040 -0.00040 2.07453 A6 2.08793 0.00000 0.00000 0.00007 0.00007 2.08800 A7 1.59541 -0.00001 0.00000 0.00006 0.00006 1.59547 A8 1.76244 0.00008 0.00000 0.00135 0.00135 1.76379 A9 1.80424 -0.00002 0.00000 0.00001 0.00001 1.80425 A10 2.00202 -0.00001 0.00000 -0.00045 -0.00045 2.00157 A11 2.07468 -0.00001 0.00000 -0.00051 -0.00051 2.07417 A12 2.08823 0.00000 0.00000 0.00021 0.00021 2.08844 A13 2.12342 0.00011 0.00000 0.00033 0.00033 2.12375 A14 2.05022 -0.00006 0.00000 -0.00032 -0.00032 2.04990 A15 2.05018 -0.00005 0.00000 -0.00032 -0.00032 2.04986 A16 2.12343 0.00011 0.00000 0.00033 0.00033 2.12375 A17 2.05021 -0.00006 0.00000 -0.00033 -0.00033 2.04988 A18 2.05018 -0.00005 0.00000 -0.00030 -0.00030 2.04988 A19 2.08788 0.00000 0.00000 0.00013 0.00013 2.08801 A20 2.07477 -0.00002 0.00000 -0.00015 -0.00015 2.07462 A21 2.00169 0.00000 0.00000 -0.00006 -0.00006 2.00163 A22 2.07451 -0.00002 0.00000 -0.00026 -0.00026 2.07426 A23 2.08819 0.00000 0.00000 0.00027 0.00027 2.08846 A24 2.00172 0.00000 0.00000 -0.00004 -0.00004 2.00169 A25 1.80459 -0.00001 0.00000 -0.00009 -0.00009 1.80449 A26 1.76335 0.00005 0.00000 0.00071 0.00071 1.76406 A27 1.59531 0.00000 0.00000 -0.00052 -0.00052 1.59479 A28 1.80440 -0.00001 0.00000 -0.00018 -0.00018 1.80422 A29 1.59567 0.00000 0.00000 -0.00034 -0.00034 1.59533 A30 1.76298 0.00005 0.00000 0.00053 0.00053 1.76351 D1 -0.00183 0.00001 0.00000 -0.00097 -0.00097 -0.00280 D2 2.01421 0.00000 0.00000 -0.00125 -0.00125 2.01296 D3 -2.09888 0.00003 0.00000 -0.00045 -0.00045 -2.09933 D4 -2.01779 0.00001 0.00000 -0.00064 -0.00064 -2.01844 D5 -0.00175 0.00001 0.00000 -0.00093 -0.00093 -0.00268 D6 2.16834 0.00003 0.00000 -0.00013 -0.00013 2.16821 D7 2.09541 -0.00002 0.00000 -0.00141 -0.00141 2.09400 D8 -2.17174 -0.00002 0.00000 -0.00169 -0.00169 -2.17343 D9 -0.00164 0.00000 0.00000 -0.00089 -0.00089 -0.00253 D10 -1.12954 0.00003 0.00000 0.00047 0.00047 -1.12907 D11 1.63940 0.00001 0.00000 -0.00054 -0.00054 1.63886 D12 0.60170 0.00000 0.00000 0.00025 0.00025 0.60195 D13 -2.91254 -0.00001 0.00000 -0.00075 -0.00075 -2.91330 D14 -3.06970 -0.00005 0.00000 -0.00154 -0.00154 -3.07124 D15 -0.30076 -0.00007 0.00000 -0.00255 -0.00255 -0.30331 D16 1.13108 -0.00003 0.00000 0.00038 0.00038 1.13146 D17 -1.63786 -0.00001 0.00000 0.00138 0.00138 -1.63647 D18 -0.60040 -0.00001 0.00000 0.00047 0.00047 -0.59992 D19 2.91385 0.00001 0.00000 0.00148 0.00148 2.91533 D20 3.07080 0.00005 0.00000 0.00217 0.00217 3.07297 D21 0.30186 0.00007 0.00000 0.00317 0.00317 0.30503 D22 -0.60065 -0.00001 0.00000 0.00087 0.00087 -0.59979 D23 3.07165 0.00003 0.00000 0.00094 0.00094 3.07259 D24 2.91358 0.00001 0.00000 0.00188 0.00188 2.91546 D25 0.30271 0.00005 0.00000 0.00195 0.00195 0.30465 D26 -3.07054 -0.00004 0.00000 -0.00032 -0.00032 -3.07086 D27 0.60198 0.00001 0.00000 -0.00015 -0.00015 0.60182 D28 -0.30159 -0.00005 0.00000 -0.00133 -0.00133 -0.30292 D29 -2.91226 -0.00001 0.00000 -0.00117 -0.00117 -2.91343 D30 1.13117 -0.00003 0.00000 0.00028 0.00028 1.13144 D31 -1.63778 -0.00001 0.00000 0.00129 0.00129 -1.63649 D32 -1.12961 0.00002 0.00000 0.00057 0.00057 -1.12905 D33 1.63934 0.00000 0.00000 -0.00045 -0.00045 1.63889 D34 -0.00165 0.00000 0.00000 -0.00089 -0.00089 -0.00254 D35 2.09533 -0.00001 0.00000 -0.00128 -0.00128 2.09404 D36 -2.17199 -0.00001 0.00000 -0.00133 -0.00133 -2.17333 D37 2.16858 0.00002 0.00000 -0.00048 -0.00048 2.16810 D38 -2.01763 0.00000 0.00000 -0.00087 -0.00087 -2.01850 D39 -0.00176 0.00001 0.00000 -0.00093 -0.00093 -0.00269 D40 -2.09882 0.00002 0.00000 -0.00057 -0.00057 -2.09939 D41 -0.00184 0.00001 0.00000 -0.00096 -0.00096 -0.00281 D42 2.01402 0.00001 0.00000 -0.00102 -0.00102 2.01301 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003339 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-7.698143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088701 -0.006989 -0.296097 2 6 0 -0.086411 -0.007705 1.843960 3 1 0 0.987475 0.004363 1.869316 4 1 0 0.985093 0.008100 -0.323158 5 1 0 -0.555738 0.937936 -0.501840 6 1 0 -0.550518 0.938423 2.050754 7 6 0 -0.747447 -1.178557 -0.615768 8 6 0 -0.747457 -1.177842 2.163878 9 6 0 -0.225828 -2.416576 1.844275 10 6 0 -0.223392 -2.416127 -0.295874 11 1 0 0.842181 -2.549966 -0.321041 12 1 0 -0.791930 -3.303497 -0.502393 13 1 0 -1.807556 -1.119335 -0.792743 14 1 0 -1.807449 -1.116458 2.340814 15 1 0 -0.797163 -3.302413 2.049704 16 1 0 0.839308 -2.553416 1.871230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140058 0.000000 3 H 2.418118 1.074253 0.000000 4 H 1.074241 2.417596 2.192478 0.000000 5 H 1.073935 2.572408 2.979169 1.808503 0.000000 6 H 2.571923 1.073926 1.808539 2.976417 2.552599 7 C 1.381559 2.803235 3.253444 2.120253 2.128209 8 C 2.802914 1.381502 2.119991 3.254771 3.408713 9 C 3.225849 2.412902 2.708076 3.470325 4.106805 10 C 2.412900 3.224616 3.465980 2.708885 3.376776 11 H 2.708116 3.465920 3.367992 2.562056 3.761957 12 H 3.376989 4.106748 4.442209 3.762528 4.248004 13 H 2.106759 3.339201 4.020131 3.048033 2.425703 14 H 3.337411 2.106696 3.047974 4.019909 3.723976 15 H 4.106643 3.376774 3.761946 4.445943 4.954717 16 H 3.470273 2.708938 2.562068 3.376086 4.446027 6 7 8 9 10 6 H 0.000000 7 C 3.410385 0.000000 8 C 2.128417 2.779646 0.000000 9 C 3.376992 2.802961 1.381559 0.000000 10 C 4.106906 1.381502 2.803279 2.140151 0.000000 11 H 4.442283 2.120034 3.253382 2.418064 1.074240 12 H 4.956887 2.128428 3.410189 2.571761 1.073923 13 H 3.728269 1.076409 3.141471 3.337448 2.106685 14 H 2.426220 3.141470 1.076409 2.106747 3.339236 15 H 4.248002 3.408515 2.128217 1.073933 2.572247 16 H 3.762551 3.254718 2.120299 1.074228 2.417544 11 12 13 14 15 11 H 0.000000 12 H 1.808596 0.000000 13 H 3.048001 2.426183 0.000000 14 H 4.020069 3.728035 3.133559 0.000000 15 H 2.978936 2.552103 3.723739 2.425659 0.000000 16 H 2.192276 2.976180 4.019855 3.048061 1.808559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071575 1.205490 0.177179 2 6 0 -1.068481 1.207412 0.179545 3 1 0 -1.093731 1.280497 1.251012 4 1 0 1.098745 1.281525 1.248381 5 1 0 1.278383 2.122115 -0.342789 6 1 0 -1.274208 2.125888 -0.337558 7 6 0 1.389822 -0.001982 -0.413954 8 6 0 -1.389821 0.001987 -0.413952 9 6 0 -1.071622 -1.205487 0.177200 10 6 0 1.068527 -1.207407 0.179567 11 1 0 1.093628 -1.280524 1.251022 12 1 0 1.273961 -2.125884 -0.337645 13 1 0 1.566776 -0.003287 -1.475717 14 1 0 -1.566775 0.003261 -1.475716 15 1 0 -1.278134 -2.122109 -0.342885 16 1 0 -1.098646 -1.281564 1.248390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344349 3.7585004 2.3800023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8227743968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802200 A.U. after 13 cycles Convg = 0.6442D-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 -0.000015422 -0.000055884 0.000017114 2 6 -0.000012669 -0.000057660 -0.000007705 3 1 0.000004100 0.000005389 0.000004468 4 1 0.000003682 -0.000019134 0.000004617 5 1 -0.000006704 -0.000001654 -0.000003830 6 1 -0.000030256 -0.000011636 -0.000005700 7 6 0.000039233 -0.000032104 0.000043121 8 6 0.000038320 -0.000046535 -0.000042954 9 6 -0.000043915 0.000097241 -0.000001483 10 6 -0.000040696 0.000098266 -0.000007918 11 1 0.000006955 -0.000006955 -0.000012879 12 1 -0.000019724 0.000014447 -0.000011909 13 1 0.000032485 -0.000002743 -0.000009189 14 1 0.000032691 -0.000000494 0.000009076 15 1 0.000002742 0.000001690 0.000021522 16 1 0.000009177 0.000017766 0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098266 RMS 0.000030845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121288 RMS 0.000023267 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 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.15655 0.01073 0.01400 0.01606 0.01845 Eigenvalues --- 0.01982 0.03871 0.04073 0.04727 0.05266 Eigenvalues --- 0.06274 0.06420 0.06595 0.06718 0.07106 Eigenvalues --- 0.07817 0.07850 0.08237 0.08280 0.08681 Eigenvalues --- 0.09753 0.10131 0.11354 0.14969 0.14989 Eigenvalues --- 0.15905 0.19253 0.24844 0.34420 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34471 Eigenvalues --- 0.34509 0.34597 0.35977 0.37589 0.38574 Eigenvalues --- 0.40602 0.536701000.000001000.000001000.00000 Eigenvalues --- 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 0.59336 -0.00103 -0.00009 -0.17889 -0.00112 R6 R7 R8 R9 R10 1 -0.00003 -0.17877 0.19609 -0.00021 0.19591 R11 R12 R13 R14 R15 1 -0.00020 0.00433 0.00164 0.00155 0.00439 R16 A1 A2 A3 A4 1 -0.57489 -0.06397 0.00876 -0.09215 0.00346 A5 A6 A7 A8 A9 1 0.01330 0.05727 -0.06428 0.00930 -0.09222 A10 A11 A12 A13 A14 1 0.00344 0.01350 0.05697 0.01235 -0.01412 A15 A16 A17 A18 A19 1 -0.00312 0.01209 -0.01428 -0.00272 -0.02418 A20 A21 A22 A23 A24 1 -0.02640 -0.01609 -0.02606 -0.02455 -0.01609 A25 A26 A27 A28 A29 1 0.10364 -0.00918 0.03285 0.10364 0.03252 A30 D1 D2 D3 D4 1 -0.00868 0.00036 -0.00967 0.02024 0.01038 D5 D6 D7 D8 D9 1 0.00035 0.03026 -0.01961 -0.02963 0.00028 D10 D11 D12 D13 D14 1 0.06810 0.05245 -0.05855 -0.07419 0.09467 D15 D16 D17 D18 D19 1 0.07903 -0.06826 -0.05269 0.05868 0.07425 D20 D21 D22 D23 D24 1 -0.09440 -0.07882 -0.06128 0.08096 -0.04340 D25 D26 D27 D28 D29 1 0.09885 -0.08062 0.06147 -0.09855 0.04355 D30 D31 D32 D33 D34 1 0.03058 0.04847 -0.03072 -0.04865 0.00004 D35 D36 D37 D38 D39 1 -0.00045 -0.01059 0.01094 0.01045 0.00031 D40 D41 D42 1 0.00083 0.00033 -0.00980 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58297 0.59336 -0.00004 -0.15655 2 R2 -0.00301 -0.00103 0.00003 0.01073 3 R3 -0.00409 -0.00009 0.00000 0.01400 4 R4 -0.05316 -0.17889 -0.00001 0.01606 5 R5 -0.00301 -0.00112 0.00000 0.01845 6 R6 -0.00409 -0.00003 0.00000 0.01982 7 R7 -0.05313 -0.17877 0.00001 0.03871 8 R8 0.05313 0.19609 0.00000 0.04073 9 R9 0.00000 -0.00021 0.00000 0.04727 10 R10 0.05316 0.19591 0.00000 0.05266 11 R11 0.00000 -0.00020 0.00000 0.06274 12 R12 0.00409 0.00433 0.00000 0.06420 13 R13 0.00300 0.00164 0.00000 0.06595 14 R14 0.00300 0.00155 -0.00002 0.06718 15 R15 0.00409 0.00439 0.00000 0.07106 16 R16 -0.58303 -0.57489 0.00002 0.07817 17 A1 -0.00025 -0.06397 0.00000 0.07850 18 A2 -0.04301 0.00876 0.00001 0.08237 19 A3 -0.10991 -0.09215 0.00000 0.08280 20 A4 0.02090 0.00346 0.00000 0.08681 21 A5 0.01456 0.01330 0.00000 0.09753 22 A6 0.04452 0.05727 -0.00003 0.10131 23 A7 -0.00025 -0.06428 0.00002 0.11354 24 A8 -0.04300 0.00930 0.00000 0.14969 25 A9 -0.10991 -0.09222 0.00000 0.14989 26 A10 0.02091 0.00344 0.00000 0.15905 27 A11 0.01448 0.01350 0.00000 0.19253 28 A12 0.04455 0.05697 0.00001 0.24844 29 A13 0.00014 0.01235 0.00000 0.34420 30 A14 0.00671 -0.01412 0.00000 0.34436 31 A15 -0.00685 -0.00312 0.00000 0.34437 32 A16 -0.00015 0.01209 0.00000 0.34437 33 A17 0.00685 -0.01428 0.00000 0.34441 34 A18 -0.00671 -0.00272 0.00000 0.34441 35 A19 -0.04449 -0.02418 0.00001 0.34471 36 A20 -0.01454 -0.02640 0.00001 0.34509 37 A21 -0.02088 -0.01609 0.00000 0.34597 38 A22 -0.01446 -0.02606 -0.00004 0.35977 39 A23 -0.04452 -0.02455 -0.00004 0.37589 40 A24 -0.02089 -0.01609 0.00000 0.38574 41 A25 0.10995 0.10364 0.00000 0.40602 42 A26 0.04301 -0.00918 -0.00020 0.53670 43 A27 0.00020 0.03285 0.000001000.00000 44 A28 0.10995 0.10364 0.000001000.00000 45 A29 0.00021 0.03252 0.000001000.00000 46 A30 0.04299 -0.00868 0.000001000.00000 47 D1 -0.00001 0.00036 0.000001000.00000 48 D2 0.01620 -0.00967 0.000001000.00000 49 D3 0.00328 0.02024 0.000001000.00000 50 D4 -0.01623 0.01038 0.000001000.00000 51 D5 -0.00002 0.00035 0.000001000.00000 52 D6 -0.01294 0.03026 0.000001000.00000 53 D7 -0.00317 -0.01961 0.000001000.00000 54 D8 0.01304 -0.02963 0.000001000.00000 55 D9 0.00012 0.00028 0.000001000.00000 56 D10 0.05553 0.06810 0.000001000.00000 57 D11 0.05411 0.05245 0.000001000.00000 58 D12 -0.00554 -0.05855 0.000001000.00000 59 D13 -0.00696 -0.07419 0.000001000.00000 60 D14 0.16515 0.09467 0.000001000.00000 61 D15 0.16373 0.07903 0.000001000.00000 62 D16 -0.05550 -0.06826 0.000001000.00000 63 D17 -0.05412 -0.05269 0.000001000.00000 64 D18 0.00557 0.05868 0.000001000.00000 65 D19 0.00695 0.07425 0.000001000.00000 66 D20 -0.16513 -0.09440 0.000001000.00000 67 D21 -0.16375 -0.07882 0.000001000.00000 68 D22 -0.00563 -0.06128 0.000001000.00000 69 D23 0.16508 0.08096 0.000001000.00000 70 D24 -0.00698 -0.04340 0.000001000.00000 71 D25 0.16374 0.09885 0.000001000.00000 72 D26 -0.16510 -0.08062 0.000001000.00000 73 D27 0.00560 0.06147 0.000001000.00000 74 D28 -0.16372 -0.09855 0.000001000.00000 75 D29 0.00699 0.04355 0.000001000.00000 76 D30 0.05542 0.03058 0.000001000.00000 77 D31 0.05408 0.04847 0.000001000.00000 78 D32 -0.05546 -0.03072 0.000001000.00000 79 D33 -0.05407 -0.04865 0.000001000.00000 80 D34 -0.00012 0.00004 0.000001000.00000 81 D35 0.00318 -0.00045 0.000001000.00000 82 D36 -0.01304 -0.01059 0.000001000.00000 83 D37 0.01293 0.01094 0.000001000.00000 84 D38 0.01623 0.01045 0.000001000.00000 85 D39 0.00002 0.00031 0.000001000.00000 86 D40 -0.00329 0.00083 0.000001000.00000 87 D41 0.00001 0.00033 0.000001000.00000 88 D42 -0.01621 -0.00980 0.000001000.00000 RFO step: Lambda0=1.014129744D-08 Lambda=-2.04946978D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036829 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04412 -0.00003 0.00000 -0.00005 -0.00005 4.04408 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R4 2.61077 -0.00008 0.00000 -0.00018 -0.00018 2.61059 R5 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R6 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 R7 2.61066 -0.00008 0.00000 -0.00017 -0.00017 2.61049 R8 2.61066 -0.00012 0.00000 -0.00014 -0.00014 2.61052 R9 2.03412 -0.00003 0.00000 -0.00006 -0.00006 2.03406 R10 2.61077 -0.00012 0.00000 -0.00015 -0.00015 2.61062 R11 2.03412 -0.00003 0.00000 -0.00006 -0.00006 2.03406 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R13 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R14 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R15 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R16 4.04430 0.00001 0.00000 -0.00032 -0.00032 4.04398 A1 1.59492 0.00000 0.00000 0.00000 0.00000 1.59492 A2 1.76434 0.00000 0.00000 -0.00018 -0.00018 1.76416 A3 1.80453 0.00000 0.00000 -0.00001 -0.00001 1.80452 A4 2.00151 0.00001 0.00000 0.00007 0.00007 2.00158 A5 2.07453 0.00000 0.00000 0.00005 0.00005 2.07458 A6 2.08800 -0.00001 0.00000 -0.00002 -0.00002 2.08798 A7 1.59547 0.00000 0.00000 -0.00007 -0.00007 1.59540 A8 1.76379 0.00000 0.00000 -0.00014 -0.00014 1.76366 A9 1.80425 0.00001 0.00000 0.00003 0.00003 1.80429 A10 2.00157 0.00001 0.00000 0.00007 0.00007 2.00164 A11 2.07417 0.00000 0.00000 0.00009 0.00009 2.07426 A12 2.08844 -0.00001 0.00000 -0.00007 -0.00007 2.08837 A13 2.12375 0.00000 0.00000 -0.00004 -0.00004 2.12371 A14 2.04990 0.00000 0.00000 0.00005 0.00005 2.04994 A15 2.04986 0.00000 0.00000 0.00008 0.00008 2.04994 A16 2.12375 0.00000 0.00000 -0.00004 -0.00004 2.12371 A17 2.04988 0.00000 0.00000 0.00007 0.00007 2.04995 A18 2.04988 0.00000 0.00000 0.00006 0.00006 2.04993 A19 2.08801 -0.00001 0.00000 -0.00004 -0.00004 2.08798 A20 2.07462 0.00000 0.00000 -0.00003 -0.00003 2.07460 A21 2.00163 0.00001 0.00000 0.00001 0.00001 2.00164 A22 2.07426 0.00000 0.00000 0.00002 0.00002 2.07428 A23 2.08846 -0.00001 0.00000 -0.00009 -0.00009 2.08837 A24 2.00169 0.00001 0.00000 0.00001 0.00001 2.00169 A25 1.80449 0.00000 0.00000 0.00004 0.00004 1.80453 A26 1.76406 0.00002 0.00000 0.00000 0.00000 1.76406 A27 1.59479 0.00000 0.00000 0.00007 0.00007 1.59486 A28 1.80422 0.00000 0.00000 0.00008 0.00008 1.80430 A29 1.59533 0.00000 0.00000 0.00001 0.00001 1.59534 A30 1.76351 0.00001 0.00000 0.00004 0.00004 1.76356 D1 -0.00280 0.00001 0.00000 0.00057 0.00057 -0.00222 D2 2.01296 0.00002 0.00000 0.00061 0.00061 2.01357 D3 -2.09933 0.00001 0.00000 0.00049 0.00049 -2.09884 D4 -2.01844 0.00000 0.00000 0.00052 0.00052 -2.01792 D5 -0.00268 0.00001 0.00000 0.00056 0.00056 -0.00212 D6 2.16821 0.00000 0.00000 0.00044 0.00044 2.16865 D7 2.09400 0.00001 0.00000 0.00062 0.00062 2.09462 D8 -2.17343 0.00002 0.00000 0.00066 0.00066 -2.17277 D9 -0.00253 0.00001 0.00000 0.00054 0.00054 -0.00199 D10 -1.12907 0.00000 0.00000 -0.00020 -0.00020 -1.12927 D11 1.63886 0.00000 0.00000 0.00008 0.00008 1.63895 D12 0.60195 0.00000 0.00000 -0.00020 -0.00020 0.60176 D13 -2.91330 0.00000 0.00000 0.00009 0.00009 -2.91321 D14 -3.07124 0.00000 0.00000 0.00004 0.00004 -3.07120 D15 -0.30331 0.00000 0.00000 0.00032 0.00032 -0.30298 D16 1.13146 -0.00001 0.00000 -0.00032 -0.00032 1.13114 D17 -1.63647 -0.00001 0.00000 -0.00060 -0.00060 -1.63707 D18 -0.59992 -0.00001 0.00000 -0.00029 -0.00029 -0.60021 D19 2.91533 -0.00001 0.00000 -0.00056 -0.00056 2.91476 D20 3.07297 -0.00001 0.00000 -0.00050 -0.00050 3.07247 D21 0.30503 -0.00001 0.00000 -0.00077 -0.00077 0.30426 D22 -0.59979 -0.00001 0.00000 -0.00036 -0.00036 -0.60014 D23 3.07259 0.00000 0.00000 -0.00023 -0.00023 3.07237 D24 2.91546 -0.00001 0.00000 -0.00063 -0.00063 2.91483 D25 0.30465 0.00000 0.00000 -0.00050 -0.00050 0.30415 D26 -3.07086 -0.00001 0.00000 -0.00023 -0.00023 -3.07109 D27 0.60182 0.00000 0.00000 -0.00013 -0.00013 0.60170 D28 -0.30292 -0.00001 0.00000 0.00005 0.00005 -0.30288 D29 -2.91343 0.00000 0.00000 0.00015 0.00015 -2.91328 D30 1.13144 -0.00001 0.00000 -0.00029 -0.00029 1.13115 D31 -1.63649 -0.00001 0.00000 -0.00057 -0.00057 -1.63706 D32 -1.12905 0.00000 0.00000 -0.00022 -0.00022 -1.12927 D33 1.63889 0.00000 0.00000 0.00005 0.00005 1.63894 D34 -0.00254 0.00001 0.00000 0.00054 0.00054 -0.00200 D35 2.09404 0.00001 0.00000 0.00058 0.00058 2.09462 D36 -2.17333 0.00001 0.00000 0.00059 0.00059 -2.17274 D37 2.16810 0.00000 0.00000 0.00051 0.00051 2.16861 D38 -2.01850 0.00000 0.00000 0.00055 0.00055 -2.01795 D39 -0.00269 0.00001 0.00000 0.00056 0.00056 -0.00213 D40 -2.09939 0.00001 0.00000 0.00054 0.00054 -2.09885 D41 -0.00281 0.00001 0.00000 0.00058 0.00058 -0.00223 D42 2.01301 0.00002 0.00000 0.00059 0.00059 2.01360 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-9.740610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1401 1.5481 3.3638 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3816 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R8 R(7,10) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R9 R(7,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3816 1.3335 1.5042 -DE/DX = -0.0001 ! ! R11 R(8,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R12 R(9,15) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(9,10) 2.1402 3.3638 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,4) 91.3825 112.9177 112.0105 -DE/DX = 0.0 ! ! A2 A(2,1,5) 101.0893 111.4165 98.0365 -DE/DX = 0.0 ! ! A3 A(2,1,7) 103.3919 100.0 60.9918 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.6779 106.6613 116.4751 -DE/DX = 0.0 ! ! A5 A(4,1,7) 118.8618 113.0325 121.649 -DE/DX = 0.0 ! ! A6 A(5,1,7) 119.6333 112.917 121.8753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 91.4136 112.919 112.0036 -DE/DX = 0.0 ! ! A8 A(1,2,6) 101.0579 111.4145 98.0414 -DE/DX = 0.0 ! ! A9 A(1,2,8) 103.3762 100.0 60.9951 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.6813 106.6593 116.475 -DE/DX = 0.0 ! ! A11 A(3,2,8) 118.8412 113.0365 121.6495 -DE/DX = 0.0 ! ! A12 A(6,2,8) 119.6586 112.9159 121.8749 -DE/DX = 0.0 ! ! A13 A(1,7,10) 121.6819 125.2854 125.2842 -DE/DX = 0.0 ! ! A14 A(1,7,13) 117.4504 115.7225 118.9867 -DE/DX = 0.0 ! ! A15 A(10,7,13) 117.4484 118.9875 115.7245 -DE/DX = 0.0 ! ! A16 A(2,8,9) 121.6821 125.2842 125.2849 -DE/DX = 0.0 ! ! A17 A(2,8,14) 117.4492 115.7245 118.988 -DE/DX = 0.0 ! ! A18 A(9,8,14) 117.4493 118.9867 115.7225 -DE/DX = 0.0 ! ! A19 A(8,9,15) 119.6344 121.8753 112.9169 -DE/DX = 0.0 ! ! A20 A(8,9,16) 118.8671 121.649 113.0327 -DE/DX = 0.0 ! ! A21 A(15,9,16) 114.6848 116.4751 106.6613 -DE/DX = 0.0 ! ! A22 A(7,10,11) 118.8462 121.6491 113.0365 -DE/DX = 0.0 ! ! A23 A(7,10,12) 119.6599 121.8753 112.9159 -DE/DX = 0.0 ! ! A24 A(11,10,12) 114.6882 116.475 106.6593 -DE/DX = 0.0 ! ! A25 A(8,9,10) 103.3899 60.9918 100.0 -DE/DX = 0.0 ! ! A26 A(10,9,15) 101.0733 98.0365 111.4165 -DE/DX = 0.0 ! ! A27 A(10,9,16) 91.3747 112.0105 112.9177 -DE/DX = 0.0 ! ! A28 A(7,10,9) 103.3743 60.9951 100.0 -DE/DX = 0.0 ! ! A29 A(9,10,11) 91.4057 112.0036 112.919 -DE/DX = 0.0 ! ! A30 A(9,10,12) 101.0419 98.0414 111.4145 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.1603 0.0054 0.0041 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 115.334 120.0154 122.8715 -DE/DX = 0.0 ! ! D3 D(4,1,2,8) -120.283 -120.39 -115.0241 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -115.6479 -120.0078 -122.8635 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -0.1535 0.0022 0.0038 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 124.2295 119.5968 122.1082 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) 119.9774 120.3954 115.0282 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -124.5283 -119.5946 -122.1045 -DE/DX = 0.0 ! ! D9 D(7,1,2,8) -0.1452 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,10) -64.6908 -118.5796 -98.5777 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 93.9 60.6305 80.6061 -DE/DX = 0.0 ! ! D12 D(4,1,7,10) 34.4895 1.7273 0.7234 -DE/DX = 0.0 ! ! D13 D(4,1,7,13) -166.9197 -179.0626 179.9071 -DE/DX = 0.0 ! ! D14 D(5,1,7,10) -175.9692 122.9244 -179.57 -DE/DX = 0.0 ! ! D15 D(5,1,7,13) -17.3783 -57.8655 -0.3863 -DE/DX = 0.0 ! ! D16 D(1,2,8,9) 64.8279 118.5859 98.5737 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -93.7631 -60.6215 -80.6127 -DE/DX = 0.0 ! ! D18 D(3,2,8,9) -34.3731 -1.7243 -0.7201 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) 167.0359 179.0682 -179.9065 -DE/DX = 0.0 ! ! D20 D(6,2,8,9) 176.0682 -122.921 179.5753 -DE/DX = 0.0 ! ! D21 D(6,2,8,14) 17.4772 57.8716 0.3889 -DE/DX = 0.0 ! ! D22 D(1,7,10,11) -34.3652 -0.7199 -1.7243 -DE/DX = 0.0 ! ! D23 D(1,7,10,12) 176.0467 179.5754 -122.921 -DE/DX = 0.0 ! ! D24 D(13,7,10,11) 167.0436 -179.9064 179.0682 -DE/DX = 0.0 ! ! D25 D(13,7,10,12) 17.4554 0.3889 57.8716 -DE/DX = 0.0 ! ! D26 D(2,8,9,15) -175.9473 -179.57 122.9245 -DE/DX = 0.0 ! ! D27 D(2,8,9,16) 34.4819 0.7234 1.7274 -DE/DX = 0.0 ! ! D28 D(14,8,9,15) -17.3563 -0.3863 -57.8654 -DE/DX = 0.0 ! ! D29 D(14,8,9,16) -166.9271 179.9071 -179.0625 -DE/DX = 0.0 ! ! D30 D(1,7,10,9) 64.827 98.574 118.5859 -DE/DX = 0.0 ! ! D31 D(13,7,10,9) -93.7642 -80.6124 -60.6215 -DE/DX = 0.0 ! ! D32 D(2,8,9,10) -64.6897 -98.5777 -118.5796 -DE/DX = 0.0 ! ! D33 D(14,8,9,10) 93.9013 80.6061 60.6305 -DE/DX = 0.0 ! ! D34 D(8,9,10,7) -0.1454 0.0004 0.0002 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) 119.9799 115.0282 120.3956 -DE/DX = 0.0 ! ! D36 D(8,9,10,12) -124.5224 -122.1045 -119.5944 -DE/DX = 0.0 ! ! D37 D(15,9,10,7) 124.2229 122.1087 119.5968 -DE/DX = 0.0 ! ! D38 D(15,9,10,11) -115.6518 -122.8635 -120.0078 -DE/DX = 0.0 ! ! D39 D(15,9,10,12) -0.1541 0.0038 0.0022 -DE/DX = 0.0 ! ! D40 D(16,9,10,7) -120.2862 -115.0236 -120.39 -DE/DX = 0.0 ! ! D41 D(16,9,10,11) -0.1608 0.0041 0.0054 -DE/DX = 0.0 ! ! D42 D(16,9,10,12) 115.3369 122.8715 120.0154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088701 -0.006989 -0.296097 2 6 0 -0.086411 -0.007705 1.843960 3 1 0 0.987475 0.004363 1.869316 4 1 0 0.985093 0.008100 -0.323158 5 1 0 -0.555738 0.937936 -0.501840 6 1 0 -0.550518 0.938423 2.050754 7 6 0 -0.747447 -1.178557 -0.615768 8 6 0 -0.747457 -1.177842 2.163878 9 6 0 -0.225828 -2.416576 1.844275 10 6 0 -0.223392 -2.416127 -0.295874 11 1 0 0.842181 -2.549966 -0.321041 12 1 0 -0.791930 -3.303497 -0.502393 13 1 0 -1.807556 -1.119335 -0.792743 14 1 0 -1.807449 -1.116458 2.340814 15 1 0 -0.797163 -3.302413 2.049704 16 1 0 0.839308 -2.553416 1.871230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140058 0.000000 3 H 2.418118 1.074253 0.000000 4 H 1.074241 2.417596 2.192478 0.000000 5 H 1.073935 2.572408 2.979169 1.808503 0.000000 6 H 2.571923 1.073926 1.808539 2.976417 2.552599 7 C 1.381559 2.803235 3.253444 2.120253 2.128209 8 C 2.802914 1.381502 2.119991 3.254771 3.408713 9 C 3.225849 2.412902 2.708076 3.470325 4.106805 10 C 2.412900 3.224616 3.465980 2.708885 3.376776 11 H 2.708116 3.465920 3.367992 2.562056 3.761957 12 H 3.376989 4.106748 4.442209 3.762528 4.248004 13 H 2.106759 3.339201 4.020131 3.048033 2.425703 14 H 3.337411 2.106696 3.047974 4.019909 3.723976 15 H 4.106643 3.376774 3.761946 4.445943 4.954717 16 H 3.470273 2.708938 2.562068 3.376086 4.446027 6 7 8 9 10 6 H 0.000000 7 C 3.410385 0.000000 8 C 2.128417 2.779646 0.000000 9 C 3.376992 2.802961 1.381559 0.000000 10 C 4.106906 1.381502 2.803279 2.140151 0.000000 11 H 4.442283 2.120034 3.253382 2.418064 1.074240 12 H 4.956887 2.128428 3.410189 2.571761 1.073923 13 H 3.728269 1.076409 3.141471 3.337448 2.106685 14 H 2.426220 3.141470 1.076409 2.106747 3.339236 15 H 4.248002 3.408515 2.128217 1.073933 2.572247 16 H 3.762551 3.254718 2.120299 1.074228 2.417544 11 12 13 14 15 11 H 0.000000 12 H 1.808596 0.000000 13 H 3.048001 2.426183 0.000000 14 H 4.020069 3.728035 3.133559 0.000000 15 H 2.978936 2.552103 3.723739 2.425659 0.000000 16 H 2.192276 2.976180 4.019855 3.048061 1.808559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071575 1.205490 0.177179 2 6 0 -1.068481 1.207412 0.179545 3 1 0 -1.093731 1.280497 1.251012 4 1 0 1.098745 1.281525 1.248381 5 1 0 1.278383 2.122115 -0.342789 6 1 0 -1.274208 2.125888 -0.337558 7 6 0 1.389822 -0.001982 -0.413954 8 6 0 -1.389821 0.001987 -0.413952 9 6 0 -1.071622 -1.205487 0.177200 10 6 0 1.068527 -1.207407 0.179567 11 1 0 1.093628 -1.280524 1.251022 12 1 0 1.273961 -2.125884 -0.337645 13 1 0 1.566776 -0.003287 -1.475717 14 1 0 -1.566775 0.003261 -1.475716 15 1 0 -1.278134 -2.122109 -0.342885 16 1 0 -1.098646 -1.281564 1.248390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344349 3.7585004 2.3800023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09234 -1.03906 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66471 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52285 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17064 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31837 0.34067 0.35699 0.37634 0.38684 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43027 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59310 0.63301 0.84100 0.87179 0.96813 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00483 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08301 1.09467 1.12985 1.16180 1.18647 Alpha virt. eigenvalues -- 1.25690 1.25784 1.31735 1.32584 1.32649 Alpha virt. eigenvalues -- 1.36836 1.37293 1.37358 1.40832 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47397 1.61231 1.78572 Alpha virt. eigenvalues -- 1.84846 1.86648 1.97382 2.11062 2.63466 Alpha virt. eigenvalues -- 2.69560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342084 0.081241 -0.016277 0.395163 0.392453 -0.009507 2 C 0.081241 5.341981 0.395178 -0.016272 -0.009479 0.392442 3 H -0.016277 0.395178 0.477505 -0.001573 0.000228 -0.023490 4 H 0.395163 -0.016272 -0.001573 0.477400 -0.023499 0.000224 5 H 0.392453 -0.009479 0.000228 -0.023499 0.468381 -0.000080 6 H -0.009507 0.392442 -0.023490 0.000224 -0.000080 0.468298 7 C 0.439219 -0.032983 -0.000074 -0.054265 -0.044232 0.000416 8 C -0.032994 0.439207 -0.054327 -0.000075 0.000417 -0.044186 9 C -0.020003 -0.105778 0.000912 0.000330 0.000120 0.003244 10 C -0.105779 -0.020007 0.000335 0.000904 0.003247 0.000120 11 H 0.000913 0.000335 -0.000069 0.001744 -0.000029 -0.000004 12 H 0.003243 0.000120 -0.000004 -0.000029 -0.000059 -0.000001 13 H -0.043461 0.000478 -0.000006 0.002372 -0.002371 -0.000007 14 H 0.000471 -0.043474 0.002375 -0.000006 -0.000007 -0.002365 15 H 0.000120 0.003246 -0.000029 -0.000004 -0.000001 -0.000059 16 H 0.000330 0.000905 0.001744 -0.000069 -0.000004 -0.000029 7 8 9 10 11 12 1 C 0.439219 -0.032994 -0.020003 -0.105779 0.000913 0.003243 2 C -0.032983 0.439207 -0.105778 -0.020007 0.000335 0.000120 3 H -0.000074 -0.054327 0.000912 0.000335 -0.000069 -0.000004 4 H -0.054265 -0.000075 0.000330 0.000904 0.001744 -0.000029 5 H -0.044232 0.000417 0.000120 0.003247 -0.000029 -0.000059 6 H 0.000416 -0.044186 0.003244 0.000120 -0.000004 -0.000001 7 C 5.281879 -0.086021 -0.032985 0.439289 -0.054318 -0.044187 8 C -0.086021 5.281878 0.439301 -0.032975 -0.000075 0.000416 9 C -0.032985 0.439301 5.342116 0.081123 -0.016275 -0.009506 10 C 0.439289 -0.032975 0.081123 5.342013 0.395183 0.392442 11 H -0.054318 -0.000075 -0.016275 0.395183 0.477471 -0.023484 12 H -0.044187 0.000416 -0.009506 0.392442 -0.023484 0.468279 13 H 0.407740 -0.000292 0.000471 -0.043474 0.002375 -0.002364 14 H -0.000292 0.407741 -0.043462 0.000478 -0.000006 -0.000007 15 H 0.000417 -0.044233 0.392453 -0.009478 0.000228 -0.000081 16 H -0.000075 -0.054256 0.395168 -0.016269 -0.001573 0.000224 13 14 15 16 1 C -0.043461 0.000471 0.000120 0.000330 2 C 0.000478 -0.043474 0.003246 0.000905 3 H -0.000006 0.002375 -0.000029 0.001744 4 H 0.002372 -0.000006 -0.000004 -0.000069 5 H -0.002371 -0.000007 -0.000001 -0.000004 6 H -0.000007 -0.002365 -0.000059 -0.000029 7 C 0.407740 -0.000292 0.000417 -0.000075 8 C -0.000292 0.407741 -0.044233 -0.054256 9 C 0.000471 -0.043462 0.392453 0.395168 10 C -0.043474 0.000478 -0.009478 -0.016269 11 H 0.002375 -0.000006 0.000228 -0.001573 12 H -0.002364 -0.000007 -0.000081 0.000224 13 H 0.469769 0.000042 -0.000007 -0.000006 14 H 0.000042 0.469769 -0.002370 0.002371 15 H -0.000007 -0.002370 0.468362 -0.023493 16 H -0.000006 0.002371 -0.023493 0.477365 Mulliken atomic charges: 1 1 C -0.427217 2 C -0.427141 3 H 0.217572 4 H 0.217655 5 H 0.214915 6 H 0.214985 7 C -0.219526 8 C -0.219525 9 C -0.427228 10 C -0.427151 11 H 0.217585 12 H 0.214998 13 H 0.208742 14 H 0.208742 15 H 0.214927 16 H 0.217667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005352 2 C 0.005417 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.010783 8 C -0.010783 9 C 0.005366 10 C 0.005431 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): = 587.8344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8260 YY= -35.7132 ZZ= -36.1435 XY= 0.0080 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9318 YY= 3.1810 ZZ= 2.7507 XY= 0.0080 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0019 ZZZ= 1.4123 XYY= 0.0000 XXY= 0.0036 XXZ= -2.2445 XZZ= 0.0000 YZZ= -0.0010 YYZ= -1.4196 XYZ= 0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2193 YYYY= -307.7864 ZZZZ= -89.1461 XXXY= 0.0569 XXXZ= 0.0000 YYYX= -0.0079 YYYZ= 0.0017 ZZZX= 0.0000 ZZZY= -0.0005 XXYY= -116.4821 XXZZ= -76.0061 YYZZ= -68.2387 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0203 N-N= 2.288227743968D+02 E-N=-9.959901065879D+02 KE= 2.312124557288D+02 Atom 6 needs constant BE= 0.0037804700 but is -0.1535372570 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Dec-2008|0||# opt=qst2 freq hf/3-21g geom=connectivity||chair_ts_qst2_rebuilt_3||0,1|C,-0.0887010 945,-0.0069894627,-0.2960965903|C,-0.0864109784,-0.007704798,1.8439600 01|H,0.9874752408,0.0043628882,1.8693155478|H,0.9850931863,0.008100274 4,-0.3231578458|H,-0.5557379115,0.9379357157,-0.5018402876|H,-0.550518 4295,0.9384232263,2.0507535896|C,-0.7474473168,-1.1785568675,-0.615767 9018|C,-0.747456585,-1.1778416635,2.1638777927|C,-0.2258283656,-2.4165 760479,1.8442752526|C,-0.2233920759,-2.4161272066,-0.2958738633|H,0.84 21811663,-2.5499656925,-0.3210412045|H,-0.7919299574,-3.303497418,-0.5 023931406|H,-1.8075555398,-1.1193350912,-0.7927433894|H,-1.8074485758, -1.1164576447,2.3408138701|H,-0.7971634778,-3.3024127184,2.0497042394| H,0.839307817,-2.5534160241,1.8712304772||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-231.6028022|RMSD=6.442e-009|RMSF=3.085e-005|Thermal=0.|Dipo le=0.0622651,-0.0036427,0.0000007|PG=C01 [X(C6H10)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 16 05:44:34 2008. 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_qst2_rebuilt_3 ----------------------- Redundant internal coordinates taken from checkpoint file: boat_ts_qst2_rebuilt_4.chk Charge = 0 Multiplicity = 1 C,0,-0.0887010945,-0.0069894627,-0.2960965903 C,0,-0.0864109784,-0.007704798,1.843960001 H,0,0.9874752408,0.0043628882,1.8693155478 H,0,0.9850931863,0.0081002744,-0.3231578458 H,0,-0.5557379115,0.9379357157,-0.5018402876 H,0,-0.5505184295,0.9384232263,2.0507535896 C,0,-0.7474473168,-1.1785568675,-0.6157679018 C,0,-0.747456585,-1.1778416635,2.1638777927 C,0,-0.2258283656,-2.4165760479,1.8442752526 C,0,-0.2233920759,-2.4161272066,-0.2958738633 H,0,0.8421811663,-2.5499656925,-0.3210412045 H,0,-0.7919299574,-3.303497418,-0.5023931406 H,0,-1.8075555398,-1.1193350912,-0.7927433894 H,0,-1.8074485758,-1.1164576447,2.3408138701 H,0,-0.7971634778,-3.3024127184,2.0497042394 H,0,0.839307817,-2.5534160241,1.8712304772 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1401 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3816 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,10) 1.3815 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.0764 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(9,10) 2.1402 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 91.3825 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 101.0893 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 103.3919 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.6779 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 118.8618 calculate D2E/DX2 analytically ! ! A6 A(5,1,7) 119.6333 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 91.4136 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 101.0579 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 103.3762 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.6813 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 118.8412 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 119.6586 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 121.6819 calculate D2E/DX2 analytically ! ! A14 A(1,7,13) 117.4504 calculate D2E/DX2 analytically ! ! A15 A(10,7,13) 117.4484 calculate D2E/DX2 analytically ! ! A16 A(2,8,9) 121.6821 calculate D2E/DX2 analytically ! ! A17 A(2,8,14) 117.4492 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 117.4493 calculate D2E/DX2 analytically ! ! A19 A(8,9,15) 119.6344 calculate D2E/DX2 analytically ! ! A20 A(8,9,16) 118.8671 calculate D2E/DX2 analytically ! ! A21 A(15,9,16) 114.6848 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 118.8462 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 119.6599 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 114.6882 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 103.3899 calculate D2E/DX2 analytically ! ! A26 A(10,9,15) 101.0733 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 91.3747 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 103.3743 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 91.4057 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 101.0419 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.1603 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 115.334 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,8) -120.283 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -115.6479 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -0.1535 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 124.2295 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) 119.9774 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) -124.5283 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,8) -0.1452 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,10) -64.6908 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 93.9 calculate D2E/DX2 analytically ! ! D12 D(4,1,7,10) 34.4895 calculate D2E/DX2 analytically ! ! D13 D(4,1,7,13) -166.9197 calculate D2E/DX2 analytically ! ! D14 D(5,1,7,10) -175.9692 calculate D2E/DX2 analytically ! ! D15 D(5,1,7,13) -17.3783 calculate D2E/DX2 analytically ! ! D16 D(1,2,8,9) 64.8279 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -93.7631 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,9) -34.3731 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) 167.0359 calculate D2E/DX2 analytically ! ! D20 D(6,2,8,9) 176.0682 calculate D2E/DX2 analytically ! ! D21 D(6,2,8,14) 17.4772 calculate D2E/DX2 analytically ! ! D22 D(1,7,10,11) -34.3652 calculate D2E/DX2 analytically ! ! D23 D(1,7,10,12) 176.0467 calculate D2E/DX2 analytically ! ! D24 D(13,7,10,11) 167.0436 calculate D2E/DX2 analytically ! ! D25 D(13,7,10,12) 17.4554 calculate D2E/DX2 analytically ! ! D26 D(2,8,9,15) -175.9473 calculate D2E/DX2 analytically ! ! D27 D(2,8,9,16) 34.4819 calculate D2E/DX2 analytically ! ! D28 D(14,8,9,15) -17.3563 calculate D2E/DX2 analytically ! ! D29 D(14,8,9,16) -166.9271 calculate D2E/DX2 analytically ! ! D30 D(1,7,10,9) 64.827 calculate D2E/DX2 analytically ! ! D31 D(13,7,10,9) -93.7642 calculate D2E/DX2 analytically ! ! D32 D(2,8,9,10) -64.6897 calculate D2E/DX2 analytically ! ! D33 D(14,8,9,10) 93.9013 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,7) -0.1454 calculate D2E/DX2 analytically ! ! D35 D(8,9,10,11) 119.9799 calculate D2E/DX2 analytically ! ! D36 D(8,9,10,12) -124.5224 calculate D2E/DX2 analytically ! ! D37 D(15,9,10,7) 124.2229 calculate D2E/DX2 analytically ! ! D38 D(15,9,10,11) -115.6518 calculate D2E/DX2 analytically ! ! D39 D(15,9,10,12) -0.1541 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,7) -120.2862 calculate D2E/DX2 analytically ! ! D41 D(16,9,10,11) -0.1608 calculate D2E/DX2 analytically ! ! D42 D(16,9,10,12) 115.3369 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 -0.088701 -0.006989 -0.296097 2 6 0 -0.086411 -0.007705 1.843960 3 1 0 0.987475 0.004363 1.869316 4 1 0 0.985093 0.008100 -0.323158 5 1 0 -0.555738 0.937936 -0.501840 6 1 0 -0.550518 0.938423 2.050754 7 6 0 -0.747447 -1.178557 -0.615768 8 6 0 -0.747457 -1.177842 2.163878 9 6 0 -0.225828 -2.416576 1.844275 10 6 0 -0.223392 -2.416127 -0.295874 11 1 0 0.842181 -2.549966 -0.321041 12 1 0 -0.791930 -3.303497 -0.502393 13 1 0 -1.807556 -1.119335 -0.792743 14 1 0 -1.807449 -1.116458 2.340814 15 1 0 -0.797163 -3.302413 2.049704 16 1 0 0.839308 -2.553416 1.871230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140058 0.000000 3 H 2.418118 1.074253 0.000000 4 H 1.074241 2.417596 2.192478 0.000000 5 H 1.073935 2.572408 2.979169 1.808503 0.000000 6 H 2.571923 1.073926 1.808539 2.976417 2.552599 7 C 1.381559 2.803235 3.253444 2.120253 2.128209 8 C 2.802914 1.381502 2.119991 3.254771 3.408713 9 C 3.225849 2.412902 2.708076 3.470325 4.106805 10 C 2.412900 3.224616 3.465980 2.708885 3.376776 11 H 2.708116 3.465920 3.367992 2.562056 3.761957 12 H 3.376989 4.106748 4.442209 3.762528 4.248004 13 H 2.106759 3.339201 4.020131 3.048033 2.425703 14 H 3.337411 2.106696 3.047974 4.019909 3.723976 15 H 4.106643 3.376774 3.761946 4.445943 4.954717 16 H 3.470273 2.708938 2.562068 3.376086 4.446027 6 7 8 9 10 6 H 0.000000 7 C 3.410385 0.000000 8 C 2.128417 2.779646 0.000000 9 C 3.376992 2.802961 1.381559 0.000000 10 C 4.106906 1.381502 2.803279 2.140151 0.000000 11 H 4.442283 2.120034 3.253382 2.418064 1.074240 12 H 4.956887 2.128428 3.410189 2.571761 1.073923 13 H 3.728269 1.076409 3.141471 3.337448 2.106685 14 H 2.426220 3.141470 1.076409 2.106747 3.339236 15 H 4.248002 3.408515 2.128217 1.073933 2.572247 16 H 3.762551 3.254718 2.120299 1.074228 2.417544 11 12 13 14 15 11 H 0.000000 12 H 1.808596 0.000000 13 H 3.048001 2.426183 0.000000 14 H 4.020069 3.728035 3.133559 0.000000 15 H 2.978936 2.552103 3.723739 2.425659 0.000000 16 H 2.192276 2.976180 4.019855 3.048061 1.808559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071575 1.205490 0.177179 2 6 0 -1.068481 1.207412 0.179545 3 1 0 -1.093731 1.280497 1.251012 4 1 0 1.098745 1.281525 1.248381 5 1 0 1.278383 2.122115 -0.342789 6 1 0 -1.274208 2.125888 -0.337558 7 6 0 1.389822 -0.001982 -0.413954 8 6 0 -1.389821 0.001987 -0.413952 9 6 0 -1.071622 -1.205487 0.177200 10 6 0 1.068527 -1.207407 0.179567 11 1 0 1.093628 -1.280524 1.251022 12 1 0 1.273961 -2.125884 -0.337645 13 1 0 1.566776 -0.003287 -1.475717 14 1 0 -1.566775 0.003261 -1.475716 15 1 0 -1.278134 -2.122109 -0.342885 16 1 0 -1.098646 -1.281564 1.248390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344349 3.7585004 2.3800023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8227743968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: boat_ts_qst2_rebuilt_4.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802200 A.U. after 1 cycles Convg = 0.2086D-08 -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= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09234 -1.03906 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66471 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52285 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17064 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31837 0.34067 0.35699 0.37634 0.38684 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43027 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59310 0.63301 0.84100 0.87179 0.96813 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00483 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08301 1.09467 1.12985 1.16180 1.18647 Alpha virt. eigenvalues -- 1.25690 1.25784 1.31735 1.32584 1.32649 Alpha virt. eigenvalues -- 1.36836 1.37293 1.37358 1.40832 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47397 1.61231 1.78572 Alpha virt. eigenvalues -- 1.84846 1.86648 1.97382 2.11062 2.63466 Alpha virt. eigenvalues -- 2.69560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342084 0.081241 -0.016277 0.395163 0.392453 -0.009507 2 C 0.081241 5.341981 0.395178 -0.016272 -0.009479 0.392442 3 H -0.016277 0.395178 0.477505 -0.001573 0.000228 -0.023490 4 H 0.395163 -0.016272 -0.001573 0.477400 -0.023499 0.000224 5 H 0.392453 -0.009479 0.000228 -0.023499 0.468381 -0.000080 6 H -0.009507 0.392442 -0.023490 0.000224 -0.000080 0.468298 7 C 0.439219 -0.032983 -0.000074 -0.054265 -0.044232 0.000416 8 C -0.032994 0.439207 -0.054327 -0.000075 0.000417 -0.044186 9 C -0.020003 -0.105778 0.000912 0.000330 0.000120 0.003244 10 C -0.105779 -0.020007 0.000335 0.000904 0.003247 0.000120 11 H 0.000913 0.000335 -0.000069 0.001744 -0.000029 -0.000004 12 H 0.003243 0.000120 -0.000004 -0.000029 -0.000059 -0.000001 13 H -0.043461 0.000478 -0.000006 0.002372 -0.002371 -0.000007 14 H 0.000471 -0.043474 0.002375 -0.000006 -0.000007 -0.002365 15 H 0.000120 0.003246 -0.000029 -0.000004 -0.000001 -0.000059 16 H 0.000330 0.000905 0.001744 -0.000069 -0.000004 -0.000029 7 8 9 10 11 12 1 C 0.439219 -0.032994 -0.020003 -0.105779 0.000913 0.003243 2 C -0.032983 0.439207 -0.105778 -0.020007 0.000335 0.000120 3 H -0.000074 -0.054327 0.000912 0.000335 -0.000069 -0.000004 4 H -0.054265 -0.000075 0.000330 0.000904 0.001744 -0.000029 5 H -0.044232 0.000417 0.000120 0.003247 -0.000029 -0.000059 6 H 0.000416 -0.044186 0.003244 0.000120 -0.000004 -0.000001 7 C 5.281879 -0.086021 -0.032985 0.439289 -0.054318 -0.044187 8 C -0.086021 5.281878 0.439301 -0.032975 -0.000075 0.000416 9 C -0.032985 0.439301 5.342116 0.081123 -0.016275 -0.009506 10 C 0.439289 -0.032975 0.081123 5.342013 0.395183 0.392442 11 H -0.054318 -0.000075 -0.016275 0.395183 0.477471 -0.023484 12 H -0.044187 0.000416 -0.009506 0.392442 -0.023484 0.468279 13 H 0.407740 -0.000292 0.000471 -0.043474 0.002375 -0.002364 14 H -0.000292 0.407741 -0.043462 0.000478 -0.000006 -0.000007 15 H 0.000417 -0.044233 0.392453 -0.009478 0.000228 -0.000081 16 H -0.000075 -0.054256 0.395168 -0.016269 -0.001573 0.000224 13 14 15 16 1 C -0.043461 0.000471 0.000120 0.000330 2 C 0.000478 -0.043474 0.003246 0.000905 3 H -0.000006 0.002375 -0.000029 0.001744 4 H 0.002372 -0.000006 -0.000004 -0.000069 5 H -0.002371 -0.000007 -0.000001 -0.000004 6 H -0.000007 -0.002365 -0.000059 -0.000029 7 C 0.407740 -0.000292 0.000417 -0.000075 8 C -0.000292 0.407741 -0.044233 -0.054256 9 C 0.000471 -0.043462 0.392453 0.395168 10 C -0.043474 0.000478 -0.009478 -0.016269 11 H 0.002375 -0.000006 0.000228 -0.001573 12 H -0.002364 -0.000007 -0.000081 0.000224 13 H 0.469769 0.000042 -0.000007 -0.000006 14 H 0.000042 0.469769 -0.002370 0.002371 15 H -0.000007 -0.002370 0.468362 -0.023493 16 H -0.000006 0.002371 -0.023493 0.477365 Mulliken atomic charges: 1 1 C -0.427217 2 C -0.427141 3 H 0.217572 4 H 0.217655 5 H 0.214915 6 H 0.214985 7 C -0.219526 8 C -0.219525 9 C -0.427228 10 C -0.427151 11 H 0.217585 12 H 0.214998 13 H 0.208742 14 H 0.208742 15 H 0.214927 16 H 0.217667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005352 2 C 0.005417 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.010783 8 C -0.010783 9 C 0.005366 10 C 0.005431 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 0.064211 2 C 0.064622 3 H 0.003609 4 H 0.003714 5 H 0.004849 6 H 0.004979 7 C -0.168874 8 C -0.168873 9 C 0.064118 10 C 0.064530 11 H 0.003651 12 H 0.005025 13 H 0.022894 14 H 0.022894 15 H 0.004895 16 H 0.003756 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072774 2 C 0.073210 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.145979 8 C -0.145979 9 C 0.072769 10 C 0.073206 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): = 587.8344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8260 YY= -35.7132 ZZ= -36.1435 XY= 0.0080 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9318 YY= 3.1810 ZZ= 2.7507 XY= 0.0080 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0019 ZZZ= 1.4123 XYY= 0.0000 XXY= 0.0036 XXZ= -2.2445 XZZ= 0.0000 YZZ= -0.0010 YYZ= -1.4196 XYZ= 0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2193 YYYY= -307.7864 ZZZZ= -89.1461 XXXY= 0.0569 XXXZ= 0.0000 YYYX= -0.0079 YYYZ= 0.0017 ZZZX= 0.0000 ZZZY= -0.0005 XXYY= -116.4821 XXZZ= -76.0061 YYZZ= -68.2387 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0203 N-N= 2.288227743968D+02 E-N=-9.959901066778D+02 KE= 2.312124557609D+02 Exact polarizability: 63.753 0.021 74.245 0.000 -0.001 50.338 Approx polarizability: 59.564 0.025 74.168 0.000 -0.003 47.599 Full mass-weighted force constant matrix: Low frequencies --- -840.0074 -0.0001 0.0006 0.0006 3.9348 5.8924 Low frequencies --- 8.4425 155.4826 381.9282 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2449899 1.1566091 0.3272633 Diagonal vibrational hyperpolarizability: 0.0001163 0.0090158 -0.5112152 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0074 155.4826 381.9282 Red. masses -- 8.4544 2.2248 5.3940 Frc consts -- 3.5148 0.0317 0.4636 IR Inten -- 1.6196 0.0000 0.0612 Raman Activ -- 27.0266 0.1942 42.1242 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 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 2 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 3 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 4 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 5 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 6 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 7 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 8 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 9 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 10 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 11 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 12 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 13 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 15 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 16 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2201 441.9585 459.3524 Red. masses -- 4.5462 2.1415 2.1543 Frc consts -- 0.4184 0.2464 0.2678 IR Inten -- 0.0000 12.2134 0.0033 Raman Activ -- 21.0866 18.1959 1.7826 Depolar (P) -- 0.7500 0.7500 0.1175 Depolar (U) -- 0.8571 0.8571 0.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 2 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 3 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 4 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 5 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 6 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 8 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 9 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 10 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 11 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 12 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 13 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 14 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 15 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 16 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 7 8 9 A A A Frequencies -- 459.7904 494.2136 858.4787 Red. masses -- 1.7178 1.8142 1.4367 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7767 0.0413 0.1255 Raman Activ -- 0.6379 8.2071 5.1425 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 2 6 0.01 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.04 0.01 3 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.21 0.08 0.01 4 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 5 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 6 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 7 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 8 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 9 6 0.02 0.09 0.03 0.05 0.09 0.02 0.00 0.03 0.01 10 6 0.01 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.03 0.01 11 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.01 12 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 13 1 -0.13 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 14 1 -0.13 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 15 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 16 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 10 11 12 A A A Frequencies -- 865.2983 872.1144 885.9716 Red. masses -- 1.2607 1.4573 1.0881 Frc consts -- 0.5561 0.6531 0.5032 IR Inten -- 15.9298 71.7177 7.3947 Raman Activ -- 1.1380 6.2506 0.6261 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 3 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 4 1 -0.38 -0.12 -0.03 0.11 0.02 0.02 0.18 0.18 0.01 5 1 -0.28 0.06 0.05 -0.39 0.01 -0.04 -0.36 -0.07 -0.20 6 1 0.30 0.06 0.04 -0.37 -0.01 0.04 0.37 -0.07 -0.20 7 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 9 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 10 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 11 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.19 0.18 -0.02 12 1 0.30 0.06 -0.04 -0.37 -0.01 -0.04 0.37 -0.07 0.20 13 1 0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 14 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 15 1 -0.28 0.06 -0.04 -0.39 0.01 0.04 -0.37 -0.07 0.20 16 1 -0.37 -0.12 0.03 0.11 0.02 -0.02 0.18 0.18 -0.01 13 14 15 A A A Frequencies -- 981.1642 1085.1413 1105.7084 Red. masses -- 1.2295 1.0423 1.8302 Frc consts -- 0.6974 0.7231 1.3184 IR Inten -- 0.0000 0.0000 2.6556 Raman Activ -- 0.7804 3.8309 7.1805 Depolar (P) -- 0.7499 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 2 6 0.00 0.03 -0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 3 1 0.27 -0.20 -0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 4 1 0.27 0.20 0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 5 1 -0.27 -0.11 -0.19 -0.25 0.16 0.14 0.18 0.20 0.23 6 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 9 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 10 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 11 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 12 1 0.27 -0.11 0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 15 1 0.27 0.11 -0.19 0.25 -0.16 0.14 -0.18 -0.20 0.23 16 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 16 17 18 A A A Frequencies -- 1119.1999 1130.9706 1160.6090 Red. masses -- 1.0767 1.9147 1.2590 Frc consts -- 0.7946 1.4429 0.9992 IR Inten -- 0.2056 26.3651 0.1547 Raman Activ -- 0.0001 0.1110 19.2968 Depolar (P) -- 0.7347 0.7500 0.3200 Depolar (U) -- 0.8470 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 3 1 0.25 0.25 0.01 -0.18 0.08 -0.01 -0.24 0.03 -0.01 4 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 5 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 6 1 -0.19 -0.17 -0.16 -0.05 -0.31 -0.27 -0.36 -0.20 -0.10 7 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 8 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 9 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 10 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 11 1 0.25 0.25 -0.01 -0.18 0.08 0.01 0.24 -0.03 -0.01 12 1 -0.19 -0.17 0.16 -0.05 -0.31 0.27 0.36 0.20 -0.10 13 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 14 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 15 1 0.19 -0.16 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 16 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5792 1188.1820 1198.1009 Red. masses -- 1.2209 1.2185 1.2364 Frc consts -- 0.9722 1.0135 1.0457 IR Inten -- 31.6102 0.0000 0.0002 Raman Activ -- 2.9744 5.4009 6.9395 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 3 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 4 1 0.09 0.02 0.03 0.38 0.02 0.02 0.36 -0.02 0.00 5 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 6 1 -0.35 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 7 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 8 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 9 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 10 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 11 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 12 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 13 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 14 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 15 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 16 1 0.09 0.02 -0.03 -0.38 -0.02 0.02 -0.36 0.02 0.00 22 23 24 A A A Frequencies -- 1218.3904 1396.3729 1402.9888 Red. masses -- 1.2705 1.4497 2.0928 Frc consts -- 1.1112 1.6655 2.4271 IR Inten -- 20.4052 3.5451 2.1127 Raman Activ -- 3.2378 7.0347 2.6165 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 -0.03 0.00 0.02 0.05 0.05 0.03 -0.02 -0.09 2 6 0.07 0.03 0.00 -0.02 0.05 0.05 0.03 0.02 0.09 3 1 -0.45 -0.06 0.01 0.23 0.19 0.05 0.07 0.42 0.07 4 1 -0.45 0.06 -0.01 -0.23 0.20 0.05 0.06 -0.41 -0.06 5 1 -0.13 -0.05 -0.09 -0.11 0.08 0.06 -0.16 0.07 0.04 6 1 -0.13 0.05 0.10 0.12 0.09 0.06 -0.15 -0.07 -0.04 7 6 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.04 0.00 0.17 8 6 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.04 0.00 -0.17 9 6 0.07 -0.03 0.00 0.02 0.05 -0.05 0.03 -0.02 0.09 10 6 0.07 0.03 0.00 -0.02 0.05 -0.05 0.03 0.02 -0.09 11 1 -0.45 -0.06 -0.01 0.23 0.19 -0.05 0.07 0.42 -0.07 12 1 -0.13 0.05 -0.09 0.12 0.09 -0.06 -0.15 -0.07 0.04 13 1 -0.15 0.00 -0.02 0.00 -0.50 0.00 -0.04 -0.01 0.18 14 1 -0.15 0.00 0.02 0.00 -0.50 0.00 -0.04 -0.01 -0.18 15 1 -0.13 -0.05 0.09 -0.11 0.08 -0.06 -0.16 0.07 -0.04 16 1 -0.45 0.06 0.01 -0.23 0.20 -0.05 0.06 -0.41 0.06 25 26 27 A A A Frequencies -- 1417.5449 1423.4672 1582.9511 Red. masses -- 1.8757 1.3476 1.3353 Frc consts -- 2.2207 1.6089 1.9713 IR Inten -- 0.1046 0.0001 10.4068 Raman Activ -- 9.9312 8.8955 0.0163 Depolar (P) -- 0.0500 0.7497 0.7500 Depolar (U) -- 0.0953 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 2 6 0.01 0.01 0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 3 1 0.20 0.39 0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 4 1 -0.20 0.39 0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 5 1 0.10 -0.08 -0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 6 1 -0.10 -0.08 -0.06 0.02 -0.05 -0.06 -0.08 -0.19 -0.24 7 6 0.03 0.00 -0.15 0.00 -0.07 0.00 0.00 0.11 0.00 8 6 -0.03 0.00 -0.15 0.00 0.07 0.00 0.00 0.11 0.00 9 6 0.01 -0.01 0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 10 6 -0.01 -0.01 0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 11 1 -0.20 -0.39 0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 12 1 0.10 0.08 -0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 13 1 0.02 -0.01 -0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 1 -0.02 0.01 -0.17 0.00 0.62 0.00 0.00 -0.49 0.00 15 1 -0.10 0.08 -0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 16 1 0.20 -0.39 0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 28 29 30 A A A Frequencies -- 1599.7195 1671.4021 1686.9661 Red. masses -- 1.1985 1.2688 1.5001 Frc consts -- 1.8071 2.0883 2.5153 IR Inten -- 0.0000 0.5764 0.1937 Raman Activ -- 9.3466 3.5384 23.2309 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 -0.02 -0.07 -0.02 2 6 0.00 0.01 0.03 0.01 0.06 0.04 0.02 -0.07 -0.02 3 1 0.05 -0.26 0.03 0.04 -0.32 0.06 -0.08 0.29 -0.04 4 1 0.05 0.26 -0.04 0.04 0.32 -0.06 0.08 0.29 -0.04 5 1 -0.03 0.19 0.30 -0.03 0.16 0.33 0.06 0.05 0.22 6 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 -0.06 0.05 0.22 7 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 0.10 0.00 8 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 0.10 0.00 9 6 0.00 0.01 -0.03 0.01 -0.06 0.04 -0.02 -0.08 0.03 10 6 0.00 -0.01 0.03 0.01 0.06 -0.04 0.02 -0.08 0.03 11 1 -0.05 0.26 0.03 0.04 -0.32 -0.06 -0.10 0.38 0.06 12 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 -0.06 0.10 -0.32 13 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 14 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 -0.01 15 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 0.06 0.10 -0.31 16 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 0.10 0.38 0.06 31 32 33 A A A Frequencies -- 1687.1223 1747.3158 3301.8183 Red. masses -- 1.2435 2.8497 1.0718 Frc consts -- 2.0854 5.1262 6.8845 IR Inten -- 8.3285 0.0000 0.6061 Raman Activ -- 10.7456 22.2159 21.0123 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 2 6 0.00 -0.07 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 3 1 -0.08 0.36 -0.07 0.01 -0.30 0.07 0.00 -0.01 -0.18 4 1 0.08 0.36 -0.07 0.02 0.30 -0.08 0.00 0.01 0.18 5 1 -0.01 0.16 0.36 0.01 0.00 0.20 0.05 0.22 -0.13 6 1 0.01 0.16 0.36 0.01 0.00 -0.20 0.05 -0.22 0.13 7 6 -0.02 0.01 0.03 0.00 0.22 0.00 0.01 0.00 -0.05 8 6 0.02 0.01 0.03 0.00 -0.22 0.00 0.01 0.00 0.05 9 6 -0.01 0.05 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.00 10 6 0.01 0.05 -0.03 -0.02 -0.12 0.03 0.00 0.02 0.00 11 1 0.05 -0.28 -0.05 -0.01 0.30 0.07 0.00 -0.01 0.17 12 1 -0.02 -0.15 0.30 -0.01 0.00 -0.20 0.04 -0.21 -0.12 13 1 0.00 -0.03 0.04 0.00 -0.38 0.00 -0.09 0.00 0.55 14 1 0.00 -0.03 0.04 0.00 0.38 0.00 -0.09 0.00 -0.55 15 1 0.02 -0.15 0.30 -0.01 0.00 0.20 0.04 0.21 0.12 16 1 -0.05 -0.28 -0.06 -0.02 -0.30 -0.08 0.00 0.01 -0.17 34 35 36 A A A Frequencies -- 3302.9166 3307.0098 3308.8766 Red. masses -- 1.0590 1.0818 1.0745 Frc consts -- 6.8065 6.9704 6.9314 IR Inten -- 0.0019 27.4219 30.8984 Raman Activ -- 26.9697 78.2865 1.8259 Depolar (P) -- 0.7500 0.6943 0.7500 Depolar (U) -- 0.8571 0.8196 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 0.02 0.02 3 1 0.00 0.02 0.39 0.00 0.00 -0.06 0.00 -0.02 -0.35 4 1 0.00 -0.02 -0.39 0.00 0.00 -0.06 0.00 0.02 0.35 5 1 -0.05 -0.26 0.16 -0.03 -0.15 0.09 0.03 0.17 -0.10 6 1 -0.05 0.26 -0.15 0.03 -0.15 0.09 0.03 -0.17 0.10 7 6 0.00 0.00 0.00 -0.01 0.00 0.05 -0.01 0.00 0.03 8 6 0.00 0.00 0.00 0.01 0.00 0.05 -0.01 0.00 -0.03 9 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 10 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.02 11 1 0.00 -0.02 0.39 0.00 0.00 -0.06 0.00 -0.02 0.36 12 1 0.05 -0.26 -0.16 -0.03 0.15 0.09 0.03 -0.18 -0.10 13 1 0.00 0.00 0.01 0.11 0.00 -0.64 0.07 0.00 -0.39 14 1 0.00 0.00 -0.01 -0.11 0.00 -0.64 0.07 0.00 0.39 15 1 0.05 0.26 0.16 0.03 0.15 0.09 0.03 0.17 0.10 16 1 0.00 0.02 -0.39 0.00 0.00 -0.06 0.00 0.02 -0.35 37 38 39 A A A Frequencies -- 3317.5450 3324.6325 3379.8349 Red. masses -- 1.0557 1.0642 1.1150 Frc consts -- 6.8457 6.9304 7.5047 IR Inten -- 30.9137 1.1902 0.0004 Raman Activ -- 0.2794 361.1668 23.5015 Depolar (P) -- 0.7141 0.0783 0.7500 Depolar (U) -- 0.8332 0.1452 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 3 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.31 4 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 -0.03 -0.31 5 1 0.06 0.29 -0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 6 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 0.03 0.04 10 6 0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 11 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 12 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 -0.07 0.33 0.19 13 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.06 0.29 0.17 -0.06 -0.26 -0.16 -0.07 -0.33 -0.19 16 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 40 41 42 A A A Frequencies -- 3383.9157 3396.8718 3403.6816 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5660 12.5506 40.0541 Raman Activ -- 35.9931 92.0503 97.8804 Depolar (P) -- 0.7500 0.7500 0.6042 Depolar (U) -- 0.8571 0.8571 0.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 3 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 4 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 5 1 -0.07 -0.32 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 6 1 -0.07 0.32 -0.18 0.07 -0.32 0.17 -0.06 0.30 -0.17 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 10 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 11 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 12 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 13 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 16 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 398.00796 480.17588 758.29391 X 1.00000 0.00056 0.00000 Y -0.00056 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18038 0.11422 Rotational constants (GHZ): 4.53443 3.75850 2.38000 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.1 (Joules/Mol) 95.29927 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.70 549.51 568.63 635.88 660.90 (Kelvin) 661.54 711.06 1235.16 1244.97 1254.78 1274.71 1411.67 1561.27 1590.87 1610.28 1627.21 1669.86 1672.69 1709.53 1723.80 1752.99 2009.07 2018.59 2039.53 2048.05 2277.51 2301.64 2404.77 2427.17 2427.39 2513.99 4750.57 4752.15 4758.04 4760.73 4773.20 4783.40 4862.82 4868.69 4887.34 4897.13 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123024 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445304 Sum of electronic and thermal Enthalpies= -231.444360 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.561 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.054 15.600 8.939 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258711D-56 -56.587185 -130.296808 Total V=0 0.185176D+14 13.267584 30.549740 Vib (Bot) 0.649541D-69 -69.187393 -159.309861 Vib (Bot) 1 0.130203D+01 0.114620 0.263923 Vib (Bot) 2 0.472763D+00 -0.325357 -0.749161 Vib (Bot) 3 0.452552D+00 -0.344331 -0.792852 Vib (Bot) 4 0.390537D+00 -0.408337 -0.940231 Vib (Bot) 5 0.370476D+00 -0.431240 -0.992966 Vib (Bot) 6 0.369989D+00 -0.431811 -0.994281 Vib (Bot) 7 0.334259D+00 -0.475917 -1.095840 Vib (V=0) 0.464917D+01 0.667375 1.536688 Vib (V=0) 1 0.189473D+01 0.277548 0.639077 Vib (V=0) 2 0.118812D+01 0.074859 0.172370 Vib (V=0) 3 0.117439D+01 0.069813 0.160750 Vib (V=0) 4 0.113444D+01 0.054783 0.126143 Vib (V=0) 5 0.112230D+01 0.050108 0.115377 Vib (V=0) 6 0.112201D+01 0.049995 0.115119 Vib (V=0) 7 0.110144D+01 0.041960 0.096618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136273D+06 5.134411 11.822419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015418 -0.000055868 0.000017137 2 6 -0.000012667 -0.000057645 -0.000007733 3 1 0.000004103 0.000005389 0.000004473 4 1 0.000003684 -0.000019135 0.000004613 5 1 -0.000006702 -0.000001657 -0.000003831 6 1 -0.000030256 -0.000011636 -0.000005697 7 6 0.000039231 -0.000032126 0.000043123 8 6 0.000038318 -0.000046568 -0.000042956 9 6 -0.000043923 0.000097251 -0.000001457 10 6 -0.000040705 0.000098278 -0.000007939 11 1 0.000006957 -0.000006954 -0.000012876 12 1 -0.000019724 0.000014448 -0.000011907 13 1 0.000032486 -0.000002744 -0.000009190 14 1 0.000032692 -0.000000493 0.000009077 15 1 0.000002744 0.000001693 0.000021519 16 1 0.000009178 0.000017767 0.000003645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098278 RMS 0.000030848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121301 RMS 0.000023268 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 --- -0.07804 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07535 Eigenvalues --- 0.08518 0.08739 0.10151 0.13073 0.13193 Eigenvalues --- 0.14242 0.16300 0.22098 0.38542 0.38603 Eigenvalues --- 0.38955 0.39090 0.39276 0.39611 0.39769 Eigenvalues --- 0.39804 0.39883 0.40186 0.40264 0.47998 Eigenvalues --- 0.48479 0.577501000.000001000.000001000.00000 Eigenvalues --- 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 0.55527 -0.00367 -0.00161 -0.15005 -0.00365 R6 R7 R8 R9 R10 1 -0.00162 -0.15003 0.15001 0.00001 0.15003 R11 R12 R13 R14 R15 1 -0.00001 0.00160 0.00366 0.00365 0.00162 R16 A1 A2 A3 A4 1 -0.55513 -0.10180 -0.00074 -0.09559 0.01238 A5 A6 A7 A8 A9 1 0.04824 0.04020 -0.10150 -0.00095 -0.09566 A10 A11 A12 A13 A14 1 0.01235 0.04808 0.04031 0.00010 0.01816 A15 A16 A17 A18 A19 1 -0.01827 -0.00010 0.01826 -0.01817 -0.04017 A20 A21 A22 A23 A24 1 -0.04820 -0.01234 -0.04804 -0.04028 -0.01232 A25 A26 A27 A28 A29 1 0.09559 0.00075 0.10179 0.09566 0.10148 A30 D1 D2 D3 D4 1 0.00095 0.00002 -0.01060 -0.00476 0.01068 D5 D6 D7 D8 D9 1 0.00007 0.00590 0.00491 -0.00570 0.00014 D10 D11 D12 D13 D14 1 0.04826 0.04454 -0.11386 -0.11758 0.09722 D15 D16 D17 D18 D19 1 0.09350 -0.04827 -0.04457 0.11353 0.11723 D20 D21 D22 D23 D24 1 -0.09753 -0.09383 -0.11355 0.09753 -0.11725 D25 D26 D27 D28 D29 1 0.09384 -0.09723 0.11388 -0.09351 0.11760 D30 D31 D32 D33 D34 1 0.04826 0.04456 -0.04825 -0.04453 -0.00014 D35 D36 D37 D38 D39 1 -0.00491 0.00570 -0.00590 -0.01067 -0.00007 D40 D41 D42 1 0.00475 -0.00002 0.01059 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160551 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04412 -0.00003 0.00000 -0.00014 -0.00014 4.04398 R2 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.61077 -0.00008 0.00000 -0.00022 -0.00022 2.61055 R5 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R6 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R7 2.61066 -0.00008 0.00000 -0.00011 -0.00011 2.61055 R8 2.61066 -0.00012 0.00000 -0.00011 -0.00011 2.61055 R9 2.03412 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R10 2.61077 -0.00012 0.00000 -0.00022 -0.00022 2.61055 R11 2.03412 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R14 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R15 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R16 4.04430 0.00001 0.00000 -0.00032 -0.00032 4.04398 A1 1.59492 0.00000 0.00000 0.00020 0.00020 1.59513 A2 1.76434 0.00000 0.00000 -0.00028 -0.00028 1.76406 A3 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80442 A4 2.00151 0.00001 0.00000 0.00014 0.00014 2.00165 A5 2.07453 0.00000 0.00000 -0.00014 -0.00014 2.07439 A6 2.08800 -0.00001 0.00000 0.00010 0.00010 2.08810 A7 1.59547 0.00000 0.00000 -0.00034 -0.00034 1.59513 A8 1.76379 0.00000 0.00000 0.00027 0.00027 1.76406 A9 1.80425 0.00001 0.00000 0.00016 0.00016 1.80442 A10 2.00157 0.00001 0.00000 0.00009 0.00009 2.00165 A11 2.07417 0.00000 0.00000 0.00022 0.00022 2.07439 A12 2.08844 -0.00001 0.00000 -0.00034 -0.00034 2.08810 A13 2.12375 0.00000 0.00000 0.00004 0.00004 2.12379 A14 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A15 2.04986 0.00000 0.00000 0.00003 0.00003 2.04989 A16 2.12375 0.00000 0.00000 0.00004 0.00004 2.12379 A17 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A18 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A19 2.08801 -0.00001 0.00000 0.00009 0.00009 2.08810 A20 2.07462 0.00000 0.00000 -0.00024 -0.00024 2.07439 A21 2.00163 0.00001 0.00000 0.00002 0.00002 2.00165 A22 2.07426 0.00000 0.00000 0.00013 0.00013 2.07439 A23 2.08846 -0.00001 0.00000 -0.00036 -0.00036 2.08810 A24 2.00169 0.00001 0.00000 -0.00003 -0.00003 2.00165 A25 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A26 1.76406 0.00002 0.00000 0.00000 0.00000 1.76406 A27 1.59479 0.00000 0.00000 0.00034 0.00034 1.59513 A28 1.80422 0.00000 0.00000 0.00020 0.00019 1.80442 A29 1.59533 0.00000 0.00000 -0.00021 -0.00020 1.59513 A30 1.76351 0.00001 0.00000 0.00054 0.00055 1.76406 D1 -0.00280 0.00001 0.00000 0.00280 0.00280 0.00000 D2 2.01296 0.00002 0.00000 0.00284 0.00284 2.01580 D3 -2.09933 0.00001 0.00000 0.00264 0.00264 -2.09669 D4 -2.01844 0.00000 0.00000 0.00264 0.00264 -2.01580 D5 -0.00268 0.00001 0.00000 0.00268 0.00268 0.00000 D6 2.16821 0.00000 0.00000 0.00248 0.00248 2.17070 D7 2.09400 0.00001 0.00000 0.00269 0.00269 2.09669 D8 -2.17343 0.00002 0.00000 0.00273 0.00273 -2.17070 D9 -0.00253 0.00001 0.00000 0.00253 0.00253 0.00000 D10 -1.12907 0.00000 0.00000 -0.00108 -0.00108 -1.13015 D11 1.63886 0.00000 0.00000 -0.00086 -0.00086 1.63800 D12 0.60195 0.00000 0.00000 -0.00096 -0.00096 0.60100 D13 -2.91330 0.00000 0.00000 -0.00074 -0.00074 -2.91404 D14 -3.07124 0.00000 0.00000 -0.00070 -0.00070 -3.07194 D15 -0.30331 0.00000 0.00000 -0.00048 -0.00048 -0.30379 D16 1.13146 -0.00001 0.00000 -0.00131 -0.00131 1.13015 D17 -1.63647 -0.00001 0.00000 -0.00153 -0.00153 -1.63800 D18 -0.59992 -0.00001 0.00000 -0.00107 -0.00107 -0.60100 D19 2.91533 -0.00001 0.00000 -0.00129 -0.00129 2.91404 D20 3.07297 -0.00001 0.00000 -0.00102 -0.00103 3.07194 D21 0.30503 -0.00001 0.00000 -0.00124 -0.00124 0.30379 D22 -0.59979 -0.00001 0.00000 -0.00121 -0.00121 -0.60099 D23 3.07259 0.00000 0.00000 -0.00065 -0.00065 3.07194 D24 2.91546 -0.00001 0.00000 -0.00142 -0.00142 2.91404 D25 0.30465 0.00000 0.00000 -0.00086 -0.00086 0.30379 D26 -3.07086 -0.00001 0.00000 -0.00108 -0.00108 -3.07194 D27 0.60182 0.00000 0.00000 -0.00083 -0.00083 0.60100 D28 -0.30292 -0.00001 0.00000 -0.00087 -0.00086 -0.30379 D29 -2.91343 0.00000 0.00000 -0.00061 -0.00061 -2.91404 D30 1.13144 -0.00001 0.00000 -0.00129 -0.00129 1.13015 D31 -1.63649 -0.00001 0.00000 -0.00151 -0.00151 -1.63800 D32 -1.12905 0.00000 0.00000 -0.00110 -0.00110 -1.13015 D33 1.63889 0.00000 0.00000 -0.00088 -0.00088 1.63800 D34 -0.00254 0.00001 0.00000 0.00254 0.00254 0.00000 D35 2.09404 0.00001 0.00000 0.00264 0.00264 2.09669 D36 -2.17333 0.00001 0.00000 0.00263 0.00263 -2.17070 D37 2.16810 0.00000 0.00000 0.00260 0.00260 2.17070 D38 -2.01850 0.00000 0.00000 0.00271 0.00271 -2.01580 D39 -0.00269 0.00001 0.00000 0.00269 0.00269 0.00000 D40 -2.09939 0.00001 0.00000 0.00270 0.00270 -2.09669 D41 -0.00281 0.00001 0.00000 0.00281 0.00281 0.00000 D42 2.01301 0.00002 0.00000 0.00279 0.00279 2.01580 Item Value Threshold Converged? 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 16 05:45:16 2008.