Entering Link 1 = C:\G03W\l1.exe PID= 208. 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 23-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\Try2\secondtryqst2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Anti2 Second Try Opt 2 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 14 D13 0 Variables: B1 1.33351 B2 1.50424 B3 1.54807 B4 1.50425 B5 1.33351 B6 1.08685 B7 1.09187 B8 1.09187 B9 1.08852 B10 1.08685 B11 1.08851 B12 1.09971 B13 1.09796 B14 1.09796 B15 1.09971 A1 125.28567 A2 100. A3 100. A4 125.28497 A5 121.87543 A6 115.72217 A7 115.72359 A8 121.64888 A9 121.8754 A10 121.64901 A11 112.91809 A12 113.03167 A13 112.91941 A14 111.41626 D1 -118.6082 D2 0. D3 118.60823 D4 179.58441 D5 60.61072 D6 -60.60683 D7 0.71976 D8 -179.578 D9 -0.71592 D10 122.8942 D11 1.69948 D12 120.39255 D13 120.01348 ---------------- QST2 Calculation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 6 A7 1 D6 0 H 6 B9 1 A8 2 D7 0 H 6 B10 1 A9 10 D8 0 H 1 B11 6 A10 10 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50425 B2 1.33351 B3 3.40104 B4 1.33351 B5 1.54807 B6 1.09971 B7 1.09187 B8 1.09187 B9 1.09796 B10 1.09971 B11 1.09796 B12 1.08685 B13 1.08852 B14 1.08851 B15 1.08685 A1 125.28497 A2 60.19912 A3 29.72216 A4 100. A5 112.91612 A6 115.72359 A7 115.72217 A8 112.91866 A9 111.41752 A10 112.91941 A11 121.8754 A12 121.64888 A13 121.64901 A14 121.87543 D1 99.71418 D2 87.00449 D3 118.60823 D4 -122.89649 D5 -60.60683 D6 60.61072 D7 -120.39091 D8 -120.01207 D9 0.00304 D10 -179.578 D11 0.71976 D12 -0.71592 D13 179.58441 Iteration 1 RMS(Cart)= 0.09361530 RMS(Int)= 0.24293341 Iteration 2 RMS(Cart)= 0.05382763 RMS(Int)= 0.18010077 Iteration 3 RMS(Cart)= 0.05563151 RMS(Int)= 0.12698587 Iteration 4 RMS(Cart)= 0.06149274 RMS(Int)= 0.08233586 Iteration 5 RMS(Cart)= 0.05330729 RMS(Int)= 0.04490925 Iteration 6 RMS(Cart)= 0.04585726 RMS(Int)= 0.01937657 Iteration 7 RMS(Cart)= 0.01003537 RMS(Int)= 0.01788325 Iteration 8 RMS(Cart)= 0.00007496 RMS(Int)= 0.01788315 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4563 1.5481 3.3646 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4563 3.3646 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8778 121.8754 112.9161 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3289 121.649 113.0352 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0713 116.4749 106.6584 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.238 125.2857 125.285 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3795 118.9877 115.7236 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3784 115.7222 118.9869 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6788 100.0 60.9734 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8798 112.9181 121.8754 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3268 113.0317 121.6489 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7843 111.4175 98.0419 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0787 112.9187 112.0264 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.072 106.6593 116.4751 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6788 100.0 60.9726 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0785 112.9194 112.0253 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7856 111.4163 98.0457 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3282 113.034 121.649 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8785 112.9173 121.8754 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0712 106.6584 116.4749 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2381 125.285 125.2857 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3794 115.7236 118.9877 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3783 118.9869 115.7222 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3267 121.6489 113.0317 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8799 121.8754 112.9181 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.072 116.4751 106.6593 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.679 60.9731 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7857 98.0462 111.4163 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0781 112.0243 112.9194 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6786 60.9729 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0793 112.0274 112.9187 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.784 98.0415 111.4175 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.9671 179.5844 -122.8965 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7987 0.3889 57.8884 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6867 -0.7159 -1.7019 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0792 -179.9115 179.083 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4757 -118.6082 -98.5916 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.9692 122.8942 -179.578 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6874 1.6995 0.7198 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.7585 60.6107 80.6 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7966 -57.8869 -0.3864 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0784 -179.0816 179.9113 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0002 0.0 0.0001 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.974 120.3925 115.0144 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6854 -119.597 -122.1065 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6872 119.5984 122.1088 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.339 -120.009 -122.877 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0016 0.0014 0.0021 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9721 -120.3895 -115.0137 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0017 0.003 0.0006 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3423 120.0135 122.8797 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4764 118.6082 98.5935 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7578 -60.6068 -80.602 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6864 -1.7014 -0.7159 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0794 179.0836 -179.9115 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.9669 -122.896 179.5844 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7989 57.889 0.3889 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6874 0.7198 1.6995 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.9692 -179.578 122.8942 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0785 179.9113 -179.0816 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7966 -0.3864 -57.8869 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4759 98.5925 118.6082 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7583 -80.603 -60.6068 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0001 0.0006 -0.0014 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9722 -115.0127 -120.3909 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.687 122.1096 119.597 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.685 -122.1057 -119.597 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3429 122.881 120.0135 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.002 0.0032 0.0014 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9746 115.0154 120.3925 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0024 0.0021 0.003 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3384 -122.8756 -120.009 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4762 -98.5925 -118.6082 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.758 80.599 60.6107 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 -0.063268 -0.466024 0.088509 2 6 0 0.058008 -0.000925 1.423498 3 6 0 1.264993 0.425840 2.035267 4 6 0 0.944089 -1.697841 3.227129 5 6 0 -0.202851 -1.727226 2.392333 6 6 0 -0.384176 -2.589703 1.280373 7 1 0 -0.995138 -0.336399 -0.468335 8 1 0 -0.848004 0.019031 2.032537 9 1 0 -1.005235 -1.021435 2.616439 10 1 0 0.392550 -3.319312 1.036379 11 1 0 -1.384106 -2.910547 0.976298 12 1 0 0.820813 -0.485098 -0.554301 13 1 0 1.256186 1.175207 2.831278 14 1 0 2.188426 0.433202 1.450132 15 1 0 1.760170 -2.401019 3.040796 16 1 0 0.867188 -1.398927 4.275937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418880 0.000000 3 C 2.519834 1.418873 0.000000 4 C 3.518959 2.630161 2.456325 0.000000 5 C 2.630155 1.996697 2.630162 1.418880 0.000000 6 C 2.456325 2.630168 3.518966 2.519835 1.418873 7 H 1.093280 2.191049 3.457922 4.389827 3.278039 8 H 2.151821 1.091872 2.151803 2.754323 1.896071 9 H 2.754308 1.896057 2.754324 2.151821 1.091872 10 H 3.040968 3.357599 3.973046 2.780782 2.174363 11 H 2.916930 3.278045 4.389831 3.457945 2.191065 12 H 1.093237 2.174393 2.780821 3.973054 3.357591 13 H 3.457944 2.191064 1.093281 2.916934 3.278045 14 H 2.780782 2.174363 1.093237 3.040960 3.357587 15 H 3.973050 3.357597 3.040957 1.093237 2.174386 16 H 4.389829 3.278046 2.916954 1.093280 2.191056 6 7 8 9 10 6 C 0.000000 7 H 2.916956 0.000000 8 H 2.754339 2.530285 0.000000 9 H 2.151802 3.159938 1.203425 0.000000 10 H 1.093237 3.617681 3.698086 3.119397 0.000000 11 H 1.093281 2.977331 3.159980 2.530287 1.824063 12 H 3.040952 1.824056 3.119428 3.698067 3.278177 13 H 4.389834 4.270932 2.530286 3.159971 4.916120 14 H 3.973040 3.795771 3.119398 3.698068 4.180636 15 H 2.780811 4.916135 3.698081 3.119423 2.594481 16 H 3.457928 5.206279 3.159957 2.530296 3.795773 11 12 13 14 15 11 H 0.000000 12 H 3.617625 0.000000 13 H 5.206292 3.795828 0.000000 14 H 4.916112 2.594492 1.824063 0.000000 15 H 3.795819 4.180654 3.617636 3.278174 0.000000 16 H 4.270940 4.916140 2.977335 3.617670 1.824055 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 1.228153 -1.259922 0.194310 2 6 0 0.998351 -0.000001 -0.416435 3 6 0 1.228170 1.259911 0.194308 4 6 0 -1.228156 1.259923 0.194306 5 6 0 -0.998346 0.000001 -0.416435 6 6 0 -1.228172 -1.259911 0.194304 7 1 0 1.488669 -2.135459 -0.406379 8 1 0 0.601722 0.000012 -1.433720 9 1 0 -0.601703 -0.000012 -1.433715 10 1 0 -1.639110 -1.297217 1.206680 11 1 0 -1.488662 -2.135474 -0.406360 12 1 0 1.639066 -1.297275 1.206695 13 1 0 1.488667 2.135473 -0.406354 14 1 0 1.639095 1.297217 1.206688 15 1 0 -1.639079 1.297264 1.206687 16 1 0 -1.488667 2.135466 -0.406376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2823540 3.7864826 2.3163416 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 226.4648288075 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) = -231.414662507 A.U. after 11 cycles Convg = 0.4386D-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 -- -11.17905 -11.17803 -11.17690 -11.17652 -11.17601 Alpha occ. eigenvalues -- -11.17574 -1.10854 -1.01520 -0.92280 -0.87826 Alpha occ. eigenvalues -- -0.82537 -0.70971 -0.66421 -0.60745 -0.60204 Alpha occ. eigenvalues -- -0.56706 -0.53999 -0.53476 -0.51168 -0.48759 Alpha occ. eigenvalues -- -0.44056 -0.26324 -0.25380 Alpha virt. eigenvalues -- 0.09382 0.11092 0.23669 0.29293 0.30367 Alpha virt. eigenvalues -- 0.31651 0.34690 0.34779 0.35829 0.35951 Alpha virt. eigenvalues -- 0.36744 0.39198 0.49044 0.50457 0.54143 Alpha virt. eigenvalues -- 0.58125 0.62192 0.83046 0.86462 0.94831 Alpha virt. eigenvalues -- 0.97382 0.97811 1.02934 1.04012 1.04052 Alpha virt. eigenvalues -- 1.04531 1.04755 1.10761 1.14795 1.21607 Alpha virt. eigenvalues -- 1.24730 1.24816 1.25171 1.30217 1.30916 Alpha virt. eigenvalues -- 1.34839 1.34972 1.35668 1.35678 1.36931 Alpha virt. eigenvalues -- 1.43303 1.45602 1.59662 1.61468 1.76030 Alpha virt. eigenvalues -- 1.76560 1.76792 2.05919 2.11105 2.31722 Alpha virt. eigenvalues -- 2.94971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257703 0.466053 -0.071097 -0.003837 -0.054578 0.034731 2 C 0.466053 5.855444 0.466049 -0.054578 -0.509335 -0.054576 3 C -0.071097 0.466049 5.257703 0.034731 -0.054576 -0.003837 4 C -0.003837 -0.054578 0.034731 5.257703 0.466053 -0.071097 5 C -0.054578 -0.509335 -0.054576 0.466053 5.855438 0.466050 6 C 0.034731 -0.054576 -0.003837 -0.071097 0.466050 5.257703 7 H 0.389069 -0.047360 0.001846 -0.000017 0.000636 -0.001276 8 H -0.045232 0.424459 -0.045234 0.002278 -0.053936 0.002279 9 H 0.002278 -0.053935 0.002278 -0.045232 0.424458 -0.045234 10 H -0.000567 0.001055 0.000114 0.000241 -0.052131 0.392775 11 H -0.001276 0.000636 -0.000017 0.001845 -0.047357 0.389070 12 H 0.392774 -0.052126 0.000241 0.000114 0.001055 -0.000568 13 H 0.001845 -0.047357 0.389070 -0.001276 0.000636 -0.000017 14 H 0.000241 -0.052131 0.392775 -0.000567 0.001055 0.000114 15 H 0.000114 0.001055 -0.000568 0.392774 -0.052128 0.000241 16 H -0.000017 0.000636 -0.001276 0.389069 -0.047359 0.001846 7 8 9 10 11 12 1 C 0.389069 -0.045232 0.002278 -0.000567 -0.001276 0.392774 2 C -0.047360 0.424459 -0.053935 0.001055 0.000636 -0.052126 3 C 0.001846 -0.045234 0.002278 0.000114 -0.000017 0.000241 4 C -0.000017 0.002278 -0.045232 0.000241 0.001845 0.000114 5 C 0.000636 -0.053936 0.424458 -0.052131 -0.047357 0.001055 6 C -0.001276 0.002279 -0.045234 0.392775 0.389070 -0.000568 7 H 0.470723 -0.001333 0.000147 0.000008 -0.000104 -0.026051 8 H -0.001333 0.505303 -0.030974 -0.000107 0.000146 0.002071 9 H 0.000147 -0.030974 0.505306 0.002071 -0.001333 -0.000107 10 H 0.000008 -0.000107 0.002071 0.474460 -0.026050 -0.000151 11 H -0.000104 0.000146 -0.001333 -0.026050 0.470716 0.000008 12 H -0.026051 0.002071 -0.000107 -0.000151 0.000008 0.474456 13 H -0.000048 -0.001333 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002071 -0.000107 -0.000015 0.000001 0.001595 15 H 0.000001 -0.000107 0.002071 0.001595 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001333 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001845 0.000241 0.000114 -0.000017 2 C -0.047357 -0.052131 0.001055 0.000636 3 C 0.389070 0.392775 -0.000568 -0.001276 4 C -0.001276 -0.000567 0.392774 0.389069 5 C 0.000636 0.001055 -0.052128 -0.047359 6 C -0.000017 0.000114 0.000241 0.001846 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001333 0.002071 -0.000107 0.000146 9 H 0.000146 -0.000107 0.002071 -0.001333 10 H 0.000001 -0.000015 0.001595 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001595 -0.000015 0.000001 13 H 0.470716 -0.026050 0.000008 -0.000104 14 H -0.026050 0.474459 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474458 -0.026051 16 H -0.000104 0.000008 -0.026051 0.470721 Mulliken atomic charges: 1 1 C -0.368204 2 C -0.343988 3 C -0.368201 4 C -0.368206 5 C -0.343982 6 C -0.368203 7 H 0.213751 8 H 0.239502 9 H 0.239500 10 H 0.206692 11 H 0.213753 12 H 0.206694 13 H 0.213753 14 H 0.206693 15 H 0.206693 16 H 0.213752 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052241 2 C -0.104486 3 C 0.052245 4 C 0.052239 5 C -0.104482 6 C 0.052242 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.1831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3801 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7938 YY= -37.0307 ZZ= -36.9849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8573 YY= 1.9058 ZZ= 1.9515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0001 ZZZ= 0.2371 XYY= 0.0000 XXY= 0.0000 XXZ= 6.7474 XZZ= 0.0001 YZZ= 0.0000 YYZ= -3.4620 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.7920 YYYY= -335.5432 ZZZZ= -91.5220 XXXY= -0.0002 XXXZ= -0.0002 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0270 XXZZ= -77.0236 YYZZ= -72.5132 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.0004 N-N= 2.264648288075D+02 E-N=-9.905888540307D+02 KE= 2.308189068173D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011481087 0.027318559 0.029998851 2 6 0.038920841 0.135129038 -0.088459708 3 6 -0.029520737 -0.000218099 -0.030104868 4 6 -0.032285035 -0.018481516 -0.019854312 5 6 -0.004151893 -0.149898312 0.071504012 6 6 0.008726293 0.009051994 0.040246201 7 1 0.005744001 -0.013918728 0.015622431 8 1 0.024032575 0.060618201 -0.044169821 9 1 0.003919804 -0.072493170 0.030538118 10 1 -0.004757339 0.014380506 0.001353919 11 1 0.010674068 0.018699377 -0.002680220 12 1 -0.007670438 -0.004905078 0.012182753 13 1 -0.004980505 -0.021118047 -0.000096216 14 1 -0.011497057 -0.007475548 0.006572815 15 1 -0.008584952 0.011811037 -0.004254215 16 1 -0.000050712 0.011499787 -0.018399739 ------------------------------------------------------------------- Cartesian Forces: Max 0.149898312 RMS 0.040188562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101454097 RMS 0.036824986 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 --- 0.05060 0.01779 0.01839 0.01839 0.03199 Eigenvalues --- 0.03253 0.03708 0.03854 0.04983 0.04983 Eigenvalues --- 0.05022 0.00732 0.05110 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10054 0.10185 0.12551 0.15994 Eigenvalues --- 0.15999 0.17459 0.21946 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38201 0.40612 Eigenvalues --- 0.41930 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 0.05452 0.00408 0.00300 -0.05452 0.00000 R6 R7 R8 R9 R10 1 0.57851 -0.00408 -0.00300 -0.05452 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05452 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57851 -0.02570 -0.02437 -0.02786 0.00000 A5 A6 A7 A8 A9 1 -0.00953 0.00953 -0.11266 0.02570 0.02438 A10 A11 A12 A13 A14 1 -0.03996 0.00020 0.02785 -0.11266 0.00020 A15 A16 A17 A18 A19 1 -0.03994 0.02437 0.02570 0.02786 0.00000 A20 A21 A22 A23 A24 1 0.00953 -0.00953 -0.02438 -0.02570 -0.02785 A25 A26 A27 A28 A29 1 0.11266 0.03994 -0.00019 0.11266 -0.00020 A30 D1 D2 D3 D4 1 0.03996 0.16844 0.16839 -0.00431 -0.00436 D5 D6 D7 D8 D9 1 0.05535 0.16847 -0.00429 0.05527 0.16839 D10 D11 D12 D13 D14 1 -0.00437 0.00000 -0.01560 -0.00717 0.00718 D15 D16 D17 D18 D19 1 -0.00843 0.00000 0.01560 -0.00001 0.00842 D20 D21 D22 D23 D24 1 -0.05534 -0.05529 0.00431 0.00436 -0.16844 D25 D26 D27 D28 D29 1 -0.16839 0.00429 -0.16847 0.00437 -0.16839 D30 D31 D32 D33 D34 1 0.05534 0.05529 -0.00001 -0.01560 -0.00718 D35 D36 D37 D38 D39 1 0.00717 -0.00843 -0.00001 0.01560 0.00000 D40 D41 D42 1 0.00842 -0.05534 -0.05527 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05452 0.05452 0.00000 0.05060 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.00300 0.00300 -0.03473 0.01839 4 R4 -0.05452 -0.05452 -0.00002 0.01839 5 R5 0.00000 0.00000 -0.07038 0.03199 6 R6 0.57851 0.57851 0.00000 0.03253 7 R7 -0.00408 -0.00408 0.00000 0.03708 8 R8 -0.00300 -0.00300 0.07174 0.03854 9 R9 -0.05452 -0.05452 0.00039 0.04983 10 R10 -0.00300 -0.00300 -0.00829 0.04983 11 R11 -0.00408 -0.00408 0.00000 0.05022 12 R12 0.05452 0.05452 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05110 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57851 -0.57851 0.00416 0.07568 17 A1 -0.02570 -0.02570 0.00000 0.07667 18 A2 -0.02437 -0.02437 0.00000 0.08141 19 A3 -0.02786 -0.02786 -0.00668 0.08359 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.00953 -0.00953 0.00000 0.08823 22 A6 0.00953 0.00953 -0.00001 0.10054 23 A7 -0.11266 -0.11266 -0.08493 0.10185 24 A8 0.02570 0.02570 0.00000 0.12551 25 A9 0.02438 0.02438 0.00000 0.15994 26 A10 -0.03996 -0.03996 0.00000 0.15999 27 A11 0.00020 0.00020 0.00000 0.17459 28 A12 0.02785 0.02785 0.06569 0.21946 29 A13 -0.11266 -0.11266 0.00000 0.34434 30 A14 0.00020 0.00020 -0.01026 0.34436 31 A15 -0.03994 -0.03994 0.00000 0.34436 32 A16 0.02437 0.02437 -0.01026 0.34436 33 A17 0.02570 0.02570 0.00000 0.34440 34 A18 0.02786 0.02786 -0.00939 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00953 0.00953 -0.00939 0.34441 37 A21 -0.00953 -0.00953 -0.00093 0.34597 38 A22 -0.02438 -0.02438 -0.03073 0.34597 39 A23 -0.02570 -0.02570 0.00000 0.38201 40 A24 -0.02785 -0.02785 -0.00002 0.40612 41 A25 0.11266 0.11266 0.00000 0.41930 42 A26 0.03994 0.03994 -0.07442 0.42630 43 A27 -0.00019 -0.00019 0.000001000.00000 44 A28 0.11266 0.11266 0.000001000.00000 45 A29 -0.00020 -0.00020 0.000001000.00000 46 A30 0.03996 0.03996 0.000001000.00000 47 D1 0.16844 0.16844 0.000001000.00000 48 D2 0.16839 0.16839 0.000001000.00000 49 D3 -0.00431 -0.00431 0.000001000.00000 50 D4 -0.00436 -0.00436 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16847 0.16847 0.000001000.00000 53 D7 -0.00429 -0.00429 0.000001000.00000 54 D8 0.05527 0.05527 0.000001000.00000 55 D9 0.16839 0.16839 0.000001000.00000 56 D10 -0.00437 -0.00437 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01560 -0.01560 0.000001000.00000 59 D13 -0.00717 -0.00717 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00843 -0.00843 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01560 0.01560 0.000001000.00000 64 D18 -0.00001 -0.00001 0.000001000.00000 65 D19 0.00842 0.00842 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05529 -0.05529 0.000001000.00000 68 D22 0.00431 0.00431 0.000001000.00000 69 D23 0.00436 0.00436 0.000001000.00000 70 D24 -0.16844 -0.16844 0.000001000.00000 71 D25 -0.16839 -0.16839 0.000001000.00000 72 D26 0.00429 0.00429 0.000001000.00000 73 D27 -0.16847 -0.16847 0.000001000.00000 74 D28 0.00437 0.00437 0.000001000.00000 75 D29 -0.16839 -0.16839 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05529 0.05529 0.000001000.00000 78 D32 -0.00001 -0.00001 0.000001000.00000 79 D33 -0.01560 -0.01560 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00717 0.00717 0.000001000.00000 82 D36 -0.00843 -0.00843 0.000001000.00000 83 D37 -0.00001 -0.00001 0.000001000.00000 84 D38 0.01560 0.01560 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00842 0.00842 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=5.059962709D-02 Lambda=-1.27625203D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 Iteration 1 RMS(Cart)= 0.03143652 RMS(Int)= 0.00046135 Iteration 2 RMS(Cart)= 0.00068586 RMS(Int)= 0.00018439 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68129 -0.07442 0.00000 0.01224 0.01224 2.69354 R2 2.06600 -0.01450 0.00000 0.00031 0.00031 2.06631 R3 2.06592 -0.01328 0.00000 0.00007 0.00007 2.06599 R4 2.68128 -0.07442 0.00000 -0.02007 -0.02008 2.66120 R5 2.06334 -0.04347 0.00000 -0.00268 -0.00268 2.06066 R6 4.64178 0.10145 0.00000 0.18926 0.18929 4.83107 R7 2.06600 -0.01450 0.00000 -0.00211 -0.00211 2.06390 R8 2.06592 -0.01328 0.00000 -0.00171 -0.00171 2.06421 R9 2.68129 -0.07442 0.00000 -0.02008 -0.02008 2.66121 R10 2.06592 -0.01328 0.00000 -0.00171 -0.00171 2.06421 R11 2.06600 -0.01450 0.00000 -0.00211 -0.00211 2.06389 R12 2.68128 -0.07442 0.00000 0.01224 0.01224 2.69352 R13 2.06334 -0.04347 0.00000 -0.00268 -0.00268 2.06066 R14 2.06592 -0.01328 0.00000 0.00007 0.00007 2.06599 R15 2.06600 -0.01450 0.00000 0.00031 0.00031 2.06631 R16 4.64178 0.10145 0.00000 -0.15364 -0.15367 4.48811 A1 2.10972 -0.00614 0.00000 -0.00833 -0.00909 2.10063 A2 2.08268 -0.00970 0.00000 -0.00825 -0.00849 2.07420 A3 1.97347 0.01242 0.00000 -0.00721 -0.00747 1.96600 A4 2.18581 0.06048 0.00000 0.00430 0.00430 2.19012 A5 2.04866 -0.03037 0.00000 -0.00499 -0.00500 2.04366 A6 2.04864 -0.03037 0.00000 0.00066 0.00065 2.04929 A7 1.40811 0.04606 0.00000 -0.02729 -0.02733 1.38079 A8 2.10975 -0.00614 0.00000 0.00691 0.00645 2.11620 A9 2.08265 -0.00969 0.00000 0.00620 0.00583 2.08847 A10 1.81138 0.01335 0.00000 -0.01023 -0.01013 1.80125 A11 1.95614 -0.05529 0.00000 -0.00651 -0.00643 1.94971 A12 1.97348 0.01242 0.00000 0.00930 0.00904 1.98252 A13 1.40811 0.04606 0.00000 -0.02729 -0.02733 1.38078 A14 1.95614 -0.05529 0.00000 -0.00652 -0.00643 1.94971 A15 1.81140 0.01335 0.00000 -0.01023 -0.01013 1.80127 A16 2.08267 -0.00970 0.00000 0.00620 0.00583 2.08850 A17 2.10973 -0.00614 0.00000 0.00691 0.00645 2.11618 A18 1.97347 0.01242 0.00000 0.00930 0.00904 1.98251 A19 2.18582 0.06048 0.00000 0.00430 0.00430 2.19012 A20 2.04866 -0.03037 0.00000 0.00066 0.00065 2.04931 A21 2.04864 -0.03037 0.00000 -0.00499 -0.00500 2.04364 A22 2.08264 -0.00969 0.00000 -0.00825 -0.00849 2.07416 A23 2.10975 -0.00614 0.00000 -0.00832 -0.00908 2.10067 A24 1.97348 0.01242 0.00000 -0.00721 -0.00747 1.96601 A25 1.40811 0.04606 0.00000 0.03949 0.03943 1.44755 A26 1.81140 0.01335 0.00000 0.01345 0.01369 1.82509 A27 1.95613 -0.05529 0.00000 -0.00663 -0.00658 1.94956 A28 1.40811 0.04606 0.00000 0.03949 0.03943 1.44754 A29 1.95615 -0.05529 0.00000 -0.00663 -0.00658 1.94957 A30 1.81137 0.01335 0.00000 0.01345 0.01369 1.82506 D1 -2.63487 -0.02903 0.00000 0.04437 0.04421 -2.59067 D2 0.52009 -0.00475 0.00000 0.04809 0.04792 0.56801 D3 -0.02944 -0.03259 0.00000 -0.00797 -0.00789 -0.03733 D4 3.12552 -0.00831 0.00000 -0.00426 -0.00417 3.12135 D5 -1.89326 0.07155 0.00000 0.02739 0.02734 -1.86591 D6 2.63491 0.02903 0.00000 0.05548 0.05557 2.69047 D7 0.02945 0.03259 0.00000 0.00543 0.00535 0.03480 D8 1.23497 0.04727 0.00000 0.02364 0.02358 1.25854 D9 -0.52005 0.00475 0.00000 0.05172 0.05180 -0.46825 D10 -3.12551 0.00831 0.00000 0.00167 0.00158 -3.12393 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05903 0.00504 0.00000 -0.00365 -0.00364 2.05540 D13 -2.08891 -0.00171 0.00000 -0.00247 -0.00257 -2.09147 D14 2.08894 0.00171 0.00000 0.00247 0.00257 2.09150 D15 -2.13522 0.00675 0.00000 -0.00119 -0.00107 -2.13629 D16 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D17 -2.05900 -0.00504 0.00000 0.00365 0.00363 -2.05537 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D19 2.13528 -0.00675 0.00000 0.00118 0.00107 2.13634 D20 1.89327 -0.07155 0.00000 -0.02739 -0.02734 1.86593 D21 -1.23496 -0.04727 0.00000 -0.02364 -0.02358 -1.25854 D22 -0.02943 -0.03259 0.00000 -0.00542 -0.00534 -0.03478 D23 3.12552 -0.00831 0.00000 -0.00167 -0.00158 3.12394 D24 -2.63487 -0.02903 0.00000 -0.05547 -0.05556 -2.69043 D25 0.52009 -0.00475 0.00000 -0.05172 -0.05180 0.46829 D26 0.02945 0.03259 0.00000 0.00797 0.00789 0.03734 D27 2.63491 0.02903 0.00000 -0.04438 -0.04421 2.59069 D28 -3.12551 0.00831 0.00000 0.00426 0.00418 -3.12133 D29 -0.52005 0.00475 0.00000 -0.04809 -0.04793 -0.56798 D30 1.89326 -0.07155 0.00000 0.00541 0.00541 1.89867 D31 -1.23496 -0.04727 0.00000 0.00913 0.00913 -1.22584 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05900 -0.00504 0.00000 -0.00559 -0.00544 -2.06444 D34 2.08893 0.00171 0.00000 -0.00179 -0.00145 2.08749 D35 -2.08890 -0.00171 0.00000 0.00178 0.00144 -2.08746 D36 2.13529 -0.00675 0.00000 -0.00381 -0.00399 2.13129 D37 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D38 2.05904 0.00504 0.00000 0.00559 0.00543 2.06448 D39 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D40 -2.13521 0.00675 0.00000 0.00381 0.00399 -2.13122 D41 -1.89327 0.07155 0.00000 -0.00541 -0.00541 -1.89868 D42 1.23496 0.04727 0.00000 -0.00912 -0.00912 1.22584 Item Value Threshold Converged? Maximum Force 0.101454 0.000450 NO RMS Force 0.036825 0.000300 NO Maximum Displacement 0.088920 0.001800 NO RMS Displacement 0.031435 0.001200 NO Predicted change in Energy=-1.258437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065563 -0.504265 0.103549 2 6 0 0.065125 0.014729 1.424615 3 6 0 1.262715 0.469615 2.009435 4 6 0 0.928725 -1.740667 3.249901 5 6 0 -0.199371 -1.735644 2.406959 6 6 0 -0.375849 -2.557636 1.255954 7 1 0 -0.993162 -0.360719 -0.457323 8 1 0 -0.836615 0.047186 2.036910 9 1 0 -1.000041 -1.034276 2.643821 10 1 0 0.400583 -3.284544 1.002969 11 1 0 -1.375310 -2.889717 0.961975 12 1 0 0.816483 -0.532152 -0.541790 13 1 0 1.255650 1.209880 2.812419 14 1 0 2.184690 0.468895 1.423642 15 1 0 1.745139 -2.440067 3.056251 16 1 0 0.856444 -1.431794 4.294984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425359 0.000000 3 C 2.518961 1.408247 0.000000 4 C 3.523752 2.675610 2.556492 0.000000 5 C 2.615320 2.024540 2.675610 1.408253 0.000000 6 C 2.375005 2.615333 3.523758 2.518963 1.425352 7 H 1.093445 2.191488 3.444319 4.397887 3.274849 8 H 2.153254 1.090455 2.141586 2.790016 1.929118 9 H 2.758105 1.929107 2.790018 2.141602 1.090455 10 H 2.959088 3.342981 3.981200 2.776903 2.174908 11 H 2.853545 3.274858 4.397893 3.444343 2.191506 12 H 1.093273 2.174941 2.776943 3.981209 3.342974 13 H 3.467257 2.184431 1.092166 3.000667 3.310226 14 H 2.784479 2.167677 1.092333 3.129670 3.392735 15 H 3.967924 3.392744 3.129666 1.092333 2.167697 16 H 4.390732 3.310232 3.000691 1.092166 2.184424 6 7 8 9 10 6 C 0.000000 7 H 2.853566 0.000000 8 H 2.758132 2.532211 0.000000 9 H 2.153234 3.173456 1.250843 0.000000 10 H 1.093272 3.552989 3.701367 3.117347 0.000000 11 H 1.093446 2.925111 3.173496 2.532212 1.819716 12 H 2.959075 1.819708 3.117380 3.701352 3.183538 13 H 4.390734 4.267921 2.516117 3.186346 4.919868 14 H 3.967917 3.784842 3.111626 3.727046 4.177117 15 H 2.784507 4.916013 3.727055 3.111649 2.595561 16 H 3.467242 5.210822 3.186334 2.516127 3.804977 11 12 13 14 15 11 H 0.000000 12 H 3.552940 0.000000 13 H 5.210835 3.805032 0.000000 14 H 4.915995 2.595575 1.827807 0.000000 15 H 3.784888 4.177134 3.690687 3.364622 0.000000 16 H 4.267929 4.919892 3.055455 3.690726 1.827800 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 -1.187494 1.265081 0.188893 2 6 0 -1.012273 -0.013573 -0.416078 3 6 0 -1.278253 -1.252225 0.198865 4 6 0 1.278239 -1.252237 0.198864 5 6 0 1.012267 -0.013575 -0.416077 6 6 0 1.187511 1.265072 0.188887 7 1 0 -1.462558 2.131155 -0.419283 8 1 0 -0.625429 -0.031880 -1.435445 9 1 0 0.625414 -0.031857 -1.435441 10 1 0 1.591789 1.317583 1.203306 11 1 0 1.462553 2.131170 -0.419266 12 1 0 -1.591749 1.317639 1.203320 13 1 0 -1.527724 -2.136182 -0.392075 14 1 0 -1.682320 -1.276335 1.213428 15 1 0 1.682302 -1.276380 1.213429 16 1 0 1.527731 -2.136174 -0.392096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2883587 3.7455071 2.3029046 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 226.0933074415 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) = -231.434163939 A.U. after 15 cycles Convg = 0.2096D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006367795 -0.007020479 0.020329827 2 6 0.053686407 0.136054088 -0.053296552 3 6 -0.043198962 0.012794357 -0.047988753 4 6 -0.050702954 -0.036837322 -0.020133723 5 6 0.014357981 -0.124189237 0.092759018 6 6 0.010319419 0.019091913 0.005670349 7 1 0.006292593 -0.009940449 0.015208783 8 1 0.021537019 0.053391238 -0.040127587 9 1 0.003654308 -0.064960464 0.026297419 10 1 -0.005012703 0.014031864 0.001930422 11 1 0.010252732 0.016259295 0.000508535 12 1 -0.007765140 -0.004190723 0.012163035 13 1 -0.003656081 -0.022607154 0.002069895 14 1 -0.010412872 -0.007265898 0.006777130 15 1 -0.007559014 0.011633855 -0.003832564 16 1 0.001839472 0.013755114 -0.018335233 ------------------------------------------------------------------- Cartesian Forces: Max 0.136054088 RMS 0.038365378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106401293 RMS 0.033370202 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 --- -0.13421 0.00724 0.01781 0.01840 0.01897 Eigenvalues --- 0.03233 0.03384 0.03759 0.04003 0.04867 Eigenvalues --- 0.04910 0.05231 0.05265 0.05916 0.07351 Eigenvalues --- 0.07573 0.07689 0.08159 0.08207 0.08766 Eigenvalues --- 0.08796 0.10097 0.10332 0.12503 0.15965 Eigenvalues --- 0.15998 0.17499 0.21629 0.34402 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34471 0.34597 0.35971 0.38231 Eigenvalues --- 0.40632 0.426321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.05470 -0.00414 -0.00305 0.05432 -0.00018 R6 R7 R8 R9 R10 1 -0.57736 0.00402 0.00294 0.05433 0.00294 R11 R12 R13 R14 R15 1 0.00402 -0.05470 -0.00018 -0.00305 -0.00414 R16 A1 A2 A3 A4 1 0.57975 0.03019 0.02633 0.02965 0.00050 A5 A6 A7 A8 A9 1 0.00927 -0.00978 0.11332 -0.02224 -0.02204 A10 A11 A12 A13 A14 1 0.03916 -0.00109 -0.02611 0.11332 -0.00108 A15 A16 A17 A18 A19 1 0.03915 -0.02204 -0.02225 -0.02611 0.00050 A20 A21 A22 A23 A24 1 -0.00977 0.00927 0.02634 0.03018 0.02964 A25 A26 A27 A28 A29 1 -0.11200 -0.04120 -0.00075 -0.11201 -0.00074 A30 D1 D2 D3 D4 1 -0.04122 -0.16790 -0.16763 0.00333 0.00360 D5 D6 D7 D8 D9 1 -0.05445 -0.16881 0.00524 -0.05455 -0.16891 D10 D11 D12 D13 D14 1 0.00513 0.00000 0.01580 0.00819 -0.00820 D15 D16 D17 D18 D19 1 0.00761 0.00000 -0.01580 0.00001 -0.00760 D20 D21 D22 D23 D24 1 0.05444 0.05457 -0.00525 -0.00512 0.16878 D25 D26 D27 D28 D29 1 0.16891 -0.00331 0.16793 -0.00361 0.16763 D30 D31 D32 D33 D34 1 -0.05621 -0.05593 0.00001 0.01480 0.00538 D35 D36 D37 D38 D39 1 -0.00537 0.00942 0.00001 -0.01480 0.00000 D40 D41 D42 1 -0.00942 0.05621 0.05591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05470 -0.05470 -0.03364 -0.13421 2 R2 0.00414 -0.00414 0.00000 0.00724 3 R3 0.00305 -0.00305 0.00000 0.01781 4 R4 -0.05432 0.05432 0.00000 0.01840 5 R5 0.00018 -0.00018 0.02182 0.01897 6 R6 0.57736 -0.57736 0.00000 0.03233 7 R7 -0.00402 0.00402 -0.03435 0.03384 8 R8 -0.00294 0.00294 0.00000 0.03759 9 R9 -0.05433 0.05433 0.07986 0.04003 10 R10 -0.00294 0.00294 0.00001 0.04867 11 R11 -0.00402 0.00402 -0.00914 0.04910 12 R12 0.05470 -0.05470 -0.00001 0.05231 13 R13 0.00018 -0.00018 0.00859 0.05265 14 R14 0.00305 -0.00305 0.00646 0.05916 15 R15 0.00414 -0.00414 0.00000 0.07351 16 R16 -0.57975 0.57975 -0.00941 0.07573 17 A1 -0.03019 0.03019 0.00583 0.07689 18 A2 -0.02633 0.02633 0.00000 0.08159 19 A3 -0.02965 0.02965 -0.00395 0.08207 20 A4 -0.00050 0.00050 0.00000 0.08766 21 A5 -0.00927 0.00927 -0.00088 0.08796 22 A6 0.00978 -0.00978 0.00000 0.10097 23 A7 -0.11332 0.11332 -0.07937 0.10332 24 A8 0.02224 -0.02224 0.00000 0.12503 25 A9 0.02204 -0.02204 0.00251 0.15965 26 A10 -0.03916 0.03916 0.00000 0.15998 27 A11 0.00109 -0.00109 0.00000 0.17499 28 A12 0.02611 -0.02611 0.05407 0.21629 29 A13 -0.11332 0.11332 0.00038 0.34402 30 A14 0.00108 -0.00108 -0.00084 0.34434 31 A15 -0.03915 0.03915 -0.00009 0.34436 32 A16 0.02204 -0.02204 -0.00003 0.34436 33 A17 0.02225 -0.02225 0.00437 0.34439 34 A18 0.02611 -0.02611 -0.00221 0.34441 35 A19 -0.00050 0.00050 0.00007 0.34441 36 A20 0.00977 -0.00977 -0.00690 0.34441 37 A21 -0.00927 0.00927 -0.02646 0.34471 38 A22 -0.02634 0.02634 0.00000 0.34597 39 A23 -0.03018 0.03018 0.02997 0.35971 40 A24 -0.02964 0.02964 0.00000 0.38231 41 A25 0.11200 -0.11200 -0.00002 0.40632 42 A26 0.04120 -0.04120 -0.07032 0.42632 43 A27 0.00075 -0.00075 0.000001000.00000 44 A28 0.11201 -0.11201 0.000001000.00000 45 A29 0.00074 -0.00074 0.000001000.00000 46 A30 0.04122 -0.04122 0.000001000.00000 47 D1 0.16790 -0.16790 0.000001000.00000 48 D2 0.16763 -0.16763 0.000001000.00000 49 D3 -0.00333 0.00333 0.000001000.00000 50 D4 -0.00360 0.00360 0.000001000.00000 51 D5 0.05445 -0.05445 0.000001000.00000 52 D6 0.16881 -0.16881 0.000001000.00000 53 D7 -0.00524 0.00524 0.000001000.00000 54 D8 0.05455 -0.05455 0.000001000.00000 55 D9 0.16891 -0.16891 0.000001000.00000 56 D10 -0.00513 0.00513 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01580 0.01580 0.000001000.00000 59 D13 -0.00819 0.00819 0.000001000.00000 60 D14 0.00820 -0.00820 0.000001000.00000 61 D15 -0.00761 0.00761 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01580 -0.01580 0.000001000.00000 64 D18 -0.00001 0.00001 0.000001000.00000 65 D19 0.00760 -0.00760 0.000001000.00000 66 D20 -0.05444 0.05444 0.000001000.00000 67 D21 -0.05457 0.05457 0.000001000.00000 68 D22 0.00525 -0.00525 0.000001000.00000 69 D23 0.00512 -0.00512 0.000001000.00000 70 D24 -0.16878 0.16878 0.000001000.00000 71 D25 -0.16891 0.16891 0.000001000.00000 72 D26 0.00331 -0.00331 0.000001000.00000 73 D27 -0.16793 0.16793 0.000001000.00000 74 D28 0.00361 -0.00361 0.000001000.00000 75 D29 -0.16763 0.16763 0.000001000.00000 76 D30 0.05621 -0.05621 0.000001000.00000 77 D31 0.05593 -0.05593 0.000001000.00000 78 D32 -0.00001 0.00001 0.000001000.00000 79 D33 -0.01480 0.01480 0.000001000.00000 80 D34 -0.00538 0.00538 0.000001000.00000 81 D35 0.00537 -0.00537 0.000001000.00000 82 D36 -0.00942 0.00942 0.000001000.00000 83 D37 -0.00001 0.00001 0.000001000.00000 84 D38 0.01480 -0.01480 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00942 -0.00942 0.000001000.00000 87 D41 -0.05621 0.05621 0.000001000.00000 88 D42 -0.05591 0.05591 0.000001000.00000 RFO step: Lambda0=7.958405417D-03 Lambda=-1.08551236D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05156214 RMS(Int)= 0.00122441 Iteration 2 RMS(Cart)= 0.00154308 RMS(Int)= 0.00026693 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00026692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69354 -0.04538 0.00000 -0.02510 -0.02511 2.66843 R2 2.06631 -0.01444 0.00000 -0.00624 -0.00624 2.06008 R3 2.06599 -0.01334 0.00000 -0.00566 -0.00566 2.06033 R4 2.66120 -0.09057 0.00000 -0.02271 -0.02271 2.63850 R5 2.06066 -0.03875 0.00000 -0.01613 -0.01613 2.04453 R6 4.83107 0.10640 0.00000 0.05803 0.05799 4.88906 R7 2.06390 -0.01378 0.00000 -0.00517 -0.00517 2.05873 R8 2.06421 -0.01242 0.00000 -0.00476 -0.00476 2.05945 R9 2.66121 -0.09057 0.00000 -0.02271 -0.02271 2.63851 R10 2.06421 -0.01242 0.00000 -0.00476 -0.00476 2.05945 R11 2.06389 -0.01378 0.00000 -0.00516 -0.00516 2.05873 R12 2.69352 -0.04538 0.00000 -0.02510 -0.02511 2.66842 R13 2.06066 -0.03875 0.00000 -0.01613 -0.01613 2.04453 R14 2.06599 -0.01334 0.00000 -0.00566 -0.00566 2.06033 R15 2.06631 -0.01445 0.00000 -0.00624 -0.00624 2.06008 R16 4.48811 0.06850 0.00000 0.15777 0.15780 4.64591 A1 2.10063 -0.00772 0.00000 -0.00219 -0.00232 2.09831 A2 2.07420 -0.00969 0.00000 -0.00415 -0.00373 2.07047 A3 1.96600 0.01212 0.00000 0.00980 0.00961 1.97561 A4 2.19012 0.05193 0.00000 0.02523 0.02531 2.21542 A5 2.04366 -0.02446 0.00000 -0.01101 -0.01116 2.03250 A6 2.04929 -0.02777 0.00000 -0.01454 -0.01469 2.03460 A7 1.38079 0.03540 0.00000 0.04710 0.04665 1.42743 A8 2.11620 -0.00385 0.00000 -0.00592 -0.00666 2.10954 A9 2.08847 -0.00709 0.00000 -0.00764 -0.00698 2.08150 A10 1.80125 0.01273 0.00000 0.01385 0.01427 1.81552 A11 1.94971 -0.04943 0.00000 -0.04051 -0.04049 1.90922 A12 1.98252 0.01053 0.00000 0.00346 0.00331 1.98583 A13 1.38078 0.03540 0.00000 0.04710 0.04665 1.42743 A14 1.94971 -0.04943 0.00000 -0.04051 -0.04049 1.90921 A15 1.80127 0.01273 0.00000 0.01385 0.01427 1.81554 A16 2.08850 -0.00709 0.00000 -0.00764 -0.00698 2.08152 A17 2.11618 -0.00385 0.00000 -0.00592 -0.00666 2.10952 A18 1.98251 0.01054 0.00000 0.00346 0.00331 1.98582 A19 2.19012 0.05193 0.00000 0.02523 0.02530 2.21543 A20 2.04931 -0.02777 0.00000 -0.01454 -0.01469 2.03462 A21 2.04364 -0.02446 0.00000 -0.01101 -0.01116 2.03248 A22 2.07416 -0.00969 0.00000 -0.00415 -0.00373 2.07043 A23 2.10067 -0.00772 0.00000 -0.00219 -0.00232 2.09835 A24 1.96601 0.01212 0.00000 0.00980 0.00961 1.97562 A25 1.44755 0.04601 0.00000 0.02784 0.02739 1.47494 A26 1.82509 0.01086 0.00000 0.00505 0.00521 1.83030 A27 1.94956 -0.04988 0.00000 -0.04038 -0.04032 1.90924 A28 1.44754 0.04601 0.00000 0.02784 0.02739 1.47493 A29 1.94957 -0.04988 0.00000 -0.04038 -0.04032 1.90926 A30 1.82506 0.01086 0.00000 0.00505 0.00521 1.83027 D1 -2.59067 -0.02375 0.00000 -0.05139 -0.05157 -2.64224 D2 0.56801 -0.00142 0.00000 -0.02791 -0.02795 0.54006 D3 -0.03733 -0.02975 0.00000 -0.04174 -0.04176 -0.07909 D4 3.12135 -0.00741 0.00000 -0.01826 -0.01814 3.10321 D5 -1.86591 0.06643 0.00000 0.06342 0.06356 -1.80236 D6 2.69047 0.03043 0.00000 0.01907 0.01932 2.70979 D7 0.03480 0.02859 0.00000 0.04212 0.04214 0.07693 D8 1.25854 0.04407 0.00000 0.03990 0.03994 1.29849 D9 -0.46825 0.00807 0.00000 -0.00445 -0.00430 -0.47255 D10 -3.12393 0.00622 0.00000 0.01860 0.01852 -3.10541 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05540 0.00509 0.00000 0.00852 0.00783 2.06323 D13 -2.09147 -0.00059 0.00000 -0.00023 -0.00087 -2.09234 D14 2.09150 0.00059 0.00000 0.00023 0.00087 2.09237 D15 -2.13629 0.00568 0.00000 0.00875 0.00870 -2.12759 D16 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D17 -2.05537 -0.00509 0.00000 -0.00852 -0.00783 -2.06319 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D19 2.13634 -0.00568 0.00000 -0.00875 -0.00870 2.12764 D20 1.86593 -0.06643 0.00000 -0.06343 -0.06356 1.80237 D21 -1.25854 -0.04407 0.00000 -0.03990 -0.03994 -1.29848 D22 -0.03478 -0.02859 0.00000 -0.04212 -0.04214 -0.07692 D23 3.12394 -0.00622 0.00000 -0.01860 -0.01852 3.10542 D24 -2.69043 -0.03043 0.00000 -0.01907 -0.01932 -2.70975 D25 0.46829 -0.00807 0.00000 0.00445 0.00430 0.47259 D26 0.03734 0.02974 0.00000 0.04174 0.04176 0.07910 D27 2.59069 0.02375 0.00000 0.05140 0.05157 2.64227 D28 -3.12133 0.00741 0.00000 0.01826 0.01814 -3.10320 D29 -0.56798 0.00141 0.00000 0.02791 0.02795 -0.54003 D30 1.89867 -0.06263 0.00000 -0.07318 -0.07329 1.82538 D31 -1.22584 -0.04030 0.00000 -0.04969 -0.04966 -1.27550 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06444 -0.00360 0.00000 -0.00328 -0.00293 -2.06737 D34 2.08749 0.00260 0.00000 0.00412 0.00429 2.09178 D35 -2.08746 -0.00260 0.00000 -0.00412 -0.00429 -2.09174 D36 2.13129 -0.00620 0.00000 -0.00741 -0.00722 2.12408 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 2.06448 0.00360 0.00000 0.00328 0.00293 2.06741 D39 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D40 -2.13122 0.00620 0.00000 0.00740 0.00722 -2.12400 D41 -1.89868 0.06263 0.00000 0.07318 0.07328 -1.82539 D42 1.22584 0.04030 0.00000 0.04969 0.04966 1.27550 Item Value Threshold Converged? Maximum Force 0.106401 0.000450 NO RMS Force 0.033370 0.000300 NO Maximum Displacement 0.235498 0.001800 NO RMS Displacement 0.051874 0.001200 NO Predicted change in Energy=-7.851252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063058 -0.464725 0.088626 2 6 0 0.076098 0.083961 1.382274 3 6 0 1.262342 0.482846 2.001289 4 6 0 0.924340 -1.753966 3.256645 5 6 0 -0.209782 -1.807917 2.444034 6 6 0 -0.384251 -2.590296 1.281549 7 1 0 -0.985306 -0.317387 -0.473661 8 1 0 -0.829007 0.171806 1.968462 9 1 0 -1.029525 -1.155109 2.713127 10 1 0 0.404562 -3.287429 0.997846 11 1 0 -1.379580 -2.926650 0.990681 12 1 0 0.820324 -0.535919 -0.546414 13 1 0 1.255689 1.232681 2.791585 14 1 0 2.195318 0.444963 1.439317 15 1 0 1.762794 -2.417471 3.045815 16 1 0 0.848688 -1.460567 4.303095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412072 0.000000 3 C 2.512540 1.396232 0.000000 4 C 3.559977 2.758760 2.587178 0.000000 5 C 2.715444 2.188210 2.758762 1.396238 0.000000 6 C 2.458511 2.715459 3.559985 2.512541 1.412065 7 H 1.090145 2.175351 3.437684 4.430089 3.366907 8 H 2.127354 1.081919 2.114608 2.905553 2.128124 9 H 2.880745 2.128113 2.905557 2.114623 1.081918 10 H 3.002167 3.409098 3.994705 2.779182 2.158202 11 H 2.933940 3.366916 4.430095 3.437706 2.175368 12 H 1.090280 2.158232 2.779218 3.994711 3.409087 13 H 3.453443 2.167291 1.089433 3.040746 3.393175 14 H 2.784270 2.150505 1.089813 3.123037 3.445204 15 H 3.986467 3.445211 3.123032 1.089814 2.150524 16 H 4.425463 3.393178 3.040768 1.089433 2.167283 6 7 8 9 10 6 C 0.000000 7 H 2.933964 0.000000 8 H 2.880775 2.495537 0.000000 9 H 2.127335 3.295353 1.534743 0.000000 10 H 1.090279 3.594192 3.798697 3.089593 0.000000 11 H 1.090145 3.017947 3.295393 2.495539 1.820268 12 H 3.002151 1.820261 3.089623 3.798677 3.182515 13 H 4.425468 4.252834 2.479707 3.306040 4.936934 14 H 3.986460 3.789067 3.082394 3.818696 4.163227 15 H 2.784296 4.934482 3.818701 3.082416 2.606875 16 H 3.453428 5.242880 3.306027 2.479715 3.802545 11 12 13 14 15 11 H 0.000000 12 H 3.594139 0.000000 13 H 5.242894 3.802595 0.000000 14 H 4.934465 2.606888 1.825386 0.000000 15 H 3.789109 4.163243 3.693969 3.310807 0.000000 16 H 4.252841 4.936954 3.115108 3.694006 1.825379 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 -1.229243 1.260667 0.187634 2 6 0 -1.094108 -0.010118 -0.413025 3 6 0 -1.293600 -1.251038 0.195075 4 6 0 1.293579 -1.251056 0.195071 5 6 0 1.094102 -0.010126 -0.413024 6 6 0 1.229268 1.260651 0.187631 7 1 0 -1.508970 2.125307 -0.414500 8 1 0 -0.767379 -0.023453 -1.444344 9 1 0 0.767364 -0.023433 -1.444340 10 1 0 1.591282 1.317211 1.214498 11 1 0 1.508977 2.125314 -0.414480 12 1 0 -1.591234 1.317274 1.214507 13 1 0 -1.557558 -2.127210 -0.396121 14 1 0 -1.655416 -1.288812 1.222379 15 1 0 1.655391 -1.288864 1.222376 16 1 0 1.557550 -2.127210 -0.396145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3017239 3.5303346 2.2240871 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 223.8340455335 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) = -231.493381466 A.U. after 13 cycles Convg = 0.3222D-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 0.009662069 -0.001376157 0.019874132 2 6 0.033273944 0.085419845 -0.037677792 3 6 -0.027535165 0.004585785 -0.035735705 4 6 -0.032166227 -0.026032463 -0.018551589 5 6 0.008061988 -0.081410191 0.055952629 6 6 0.012167974 0.015171789 0.010582613 7 1 0.004563134 -0.011413852 0.013740226 8 1 0.010048105 0.025646310 -0.019400961 9 1 0.001453245 -0.031241257 0.012529384 10 1 -0.004643188 0.011524746 0.000588195 11 1 0.008728798 0.016147062 -0.001724301 12 1 -0.007012143 -0.004159623 0.009395705 13 1 -0.003670703 -0.020363992 0.002564980 14 1 -0.008388065 -0.005936728 0.006606489 15 1 -0.005925095 0.010375399 -0.002550820 16 1 0.001381329 0.013063327 -0.016193185 ------------------------------------------------------------------- Cartesian Forces: Max 0.085419845 RMS 0.024650632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059197185 RMS 0.019080065 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 --- -0.14175 0.00682 0.01805 0.01844 0.02014 Eigenvalues --- 0.02841 0.03180 0.04041 0.04929 0.05142 Eigenvalues --- 0.05405 0.05413 0.05936 0.06739 0.07309 Eigenvalues --- 0.07730 0.07798 0.07998 0.08308 0.08460 Eigenvalues --- 0.08547 0.10195 0.12258 0.15675 0.15979 Eigenvalues --- 0.15988 0.17662 0.32681 0.34377 0.34434 Eigenvalues --- 0.34436 0.34436 0.34438 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.35660 0.38442 0.40534 Eigenvalues --- 0.40725 0.593981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.05558 -0.00439 -0.00328 0.05314 -0.00087 R6 R7 R8 R9 R10 1 -0.57350 0.00378 0.00272 0.05315 0.00273 R11 R12 R13 R14 R15 1 0.00378 -0.05558 -0.00087 -0.00328 -0.00439 R16 A1 A2 A3 A4 1 0.58515 0.03179 0.02413 0.02931 0.00161 A5 A6 A7 A8 A9 1 0.00864 -0.01029 0.11458 -0.02684 -0.02151 A10 A11 A12 A13 A14 1 0.04163 -0.00321 -0.02628 0.11458 -0.00321 A15 A16 A17 A18 A19 1 0.04162 -0.02150 -0.02685 -0.02628 0.00161 A20 A21 A22 A23 A24 1 -0.01029 0.00865 0.02414 0.03179 0.02931 A25 A26 A27 A28 A29 1 -0.11032 -0.04200 -0.00197 -0.11032 -0.00196 A30 D1 D2 D3 D4 1 -0.04201 -0.16911 -0.16768 0.00185 0.00328 D5 D6 D7 D8 D9 1 -0.05074 -0.16647 0.00710 -0.05178 -0.16752 D10 D11 D12 D13 D14 1 0.00606 0.00000 0.01401 0.00513 -0.00514 D15 D16 D17 D18 D19 1 0.00888 0.00000 -0.01400 0.00001 -0.00887 D20 D21 D22 D23 D24 1 0.05073 0.05180 -0.00712 -0.00605 0.16645 D25 D26 D27 D28 D29 1 0.16752 -0.00183 0.16914 -0.00328 0.16769 D30 D31 D32 D33 D34 1 -0.05835 -0.05692 0.00001 0.01292 0.00350 D35 D36 D37 D38 D39 1 -0.00349 0.00943 0.00000 -0.01292 0.00000 D40 D41 D42 1 -0.00943 0.05835 0.05690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05558 -0.05558 -0.01740 -0.14175 2 R2 0.00439 -0.00439 0.00000 0.00682 3 R3 0.00328 -0.00328 0.00000 0.01805 4 R4 -0.05314 0.05314 0.00000 0.01844 5 R5 0.00087 -0.00087 0.00071 0.02014 6 R6 0.57350 -0.57350 -0.01905 0.02841 7 R7 -0.00378 0.00378 0.00000 0.03180 8 R8 -0.00272 0.00272 0.00000 0.04041 9 R9 -0.05315 0.05315 0.01258 0.04929 10 R10 -0.00273 0.00273 0.00000 0.05142 11 R11 -0.00378 0.00378 -0.00358 0.05405 12 R12 0.05558 -0.05558 0.00001 0.05413 13 R13 0.00087 -0.00087 0.00076 0.05936 14 R14 0.00328 -0.00328 0.00299 0.06739 15 R15 0.00439 -0.00439 0.00000 0.07309 16 R16 -0.58515 0.58515 0.00087 0.07730 17 A1 -0.03179 0.03179 0.00414 0.07798 18 A2 -0.02413 0.02413 0.00000 0.07998 19 A3 -0.02931 0.02931 0.00936 0.08308 20 A4 -0.00161 0.00161 0.00000 0.08460 21 A5 -0.00864 0.00864 0.00486 0.08547 22 A6 0.01029 -0.01029 0.00000 0.10195 23 A7 -0.11458 0.11458 0.00000 0.12258 24 A8 0.02684 -0.02684 -0.02171 0.15675 25 A9 0.02151 -0.02151 0.00617 0.15979 26 A10 -0.04163 0.04163 0.00004 0.15988 27 A11 0.00321 -0.00321 0.00000 0.17662 28 A12 0.02628 -0.02628 0.00548 0.32681 29 A13 -0.11458 0.11458 -0.01565 0.34377 30 A14 0.00321 -0.00321 -0.00051 0.34434 31 A15 -0.04162 0.04162 0.00001 0.34436 32 A16 0.02150 -0.02150 -0.00002 0.34436 33 A17 0.02685 -0.02685 0.00080 0.34438 34 A18 0.02628 -0.02628 -0.00093 0.34440 35 A19 -0.00161 0.00161 0.00000 0.34441 36 A20 0.01029 -0.01029 -0.00003 0.34441 37 A21 -0.00865 0.00865 0.00000 0.34597 38 A22 -0.02414 0.02414 0.00245 0.35660 39 A23 -0.03179 0.03179 0.00000 0.38442 40 A24 -0.02931 0.02931 -0.01676 0.40534 41 A25 0.11032 -0.11032 -0.00003 0.40725 42 A26 0.04200 -0.04200 0.07866 0.59398 43 A27 0.00197 -0.00197 0.000001000.00000 44 A28 0.11032 -0.11032 0.000001000.00000 45 A29 0.00196 -0.00196 0.000001000.00000 46 A30 0.04201 -0.04201 0.000001000.00000 47 D1 0.16911 -0.16911 0.000001000.00000 48 D2 0.16768 -0.16768 0.000001000.00000 49 D3 -0.00185 0.00185 0.000001000.00000 50 D4 -0.00328 0.00328 0.000001000.00000 51 D5 0.05074 -0.05074 0.000001000.00000 52 D6 0.16647 -0.16647 0.000001000.00000 53 D7 -0.00710 0.00710 0.000001000.00000 54 D8 0.05178 -0.05178 0.000001000.00000 55 D9 0.16752 -0.16752 0.000001000.00000 56 D10 -0.00606 0.00606 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01401 0.01401 0.000001000.00000 59 D13 -0.00513 0.00513 0.000001000.00000 60 D14 0.00514 -0.00514 0.000001000.00000 61 D15 -0.00888 0.00888 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01400 -0.01400 0.000001000.00000 64 D18 -0.00001 0.00001 0.000001000.00000 65 D19 0.00887 -0.00887 0.000001000.00000 66 D20 -0.05073 0.05073 0.000001000.00000 67 D21 -0.05180 0.05180 0.000001000.00000 68 D22 0.00712 -0.00712 0.000001000.00000 69 D23 0.00605 -0.00605 0.000001000.00000 70 D24 -0.16645 0.16645 0.000001000.00000 71 D25 -0.16752 0.16752 0.000001000.00000 72 D26 0.00183 -0.00183 0.000001000.00000 73 D27 -0.16914 0.16914 0.000001000.00000 74 D28 0.00328 -0.00328 0.000001000.00000 75 D29 -0.16769 0.16769 0.000001000.00000 76 D30 0.05835 -0.05835 0.000001000.00000 77 D31 0.05692 -0.05692 0.000001000.00000 78 D32 -0.00001 0.00001 0.000001000.00000 79 D33 -0.01292 0.01292 0.000001000.00000 80 D34 -0.00350 0.00350 0.000001000.00000 81 D35 0.00349 -0.00349 0.000001000.00000 82 D36 -0.00943 0.00943 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01292 -0.01292 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00943 -0.00943 0.000001000.00000 87 D41 -0.05835 0.05835 0.000001000.00000 88 D42 -0.05690 0.05690 0.000001000.00000 RFO step: Lambda0=2.104061402D-03 Lambda=-2.46821811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.03701510 RMS(Int)= 0.00120147 Iteration 2 RMS(Cart)= 0.00125815 RMS(Int)= 0.00047464 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00047464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66843 -0.03647 0.00000 -0.02146 -0.02145 2.64698 R2 2.06008 -0.01249 0.00000 -0.01225 -0.01225 2.04783 R3 2.06033 -0.01088 0.00000 -0.00996 -0.00996 2.05037 R4 2.63850 -0.05919 0.00000 -0.02951 -0.02953 2.60897 R5 2.04453 -0.01684 0.00000 0.00385 0.00385 2.04838 R6 4.88906 0.05301 0.00000 -0.04958 -0.04938 4.83968 R7 2.05873 -0.01213 0.00000 -0.01114 -0.01114 2.04759 R8 2.05945 -0.01038 0.00000 -0.00889 -0.00889 2.05056 R9 2.63851 -0.05920 0.00000 -0.02951 -0.02953 2.60897 R10 2.05945 -0.01038 0.00000 -0.00889 -0.00889 2.05056 R11 2.05873 -0.01213 0.00000 -0.01114 -0.01114 2.04759 R12 2.66842 -0.03647 0.00000 -0.02145 -0.02144 2.64698 R13 2.04453 -0.01684 0.00000 0.00386 0.00386 2.04838 R14 2.06033 -0.01088 0.00000 -0.00996 -0.00996 2.05037 R15 2.06008 -0.01249 0.00000 -0.01225 -0.01225 2.04783 R16 4.64591 0.03073 0.00000 0.02870 0.02851 4.67442 A1 2.09831 -0.00414 0.00000 0.00399 0.00387 2.10218 A2 2.07047 -0.00374 0.00000 0.00571 0.00553 2.07600 A3 1.97561 0.00801 0.00000 0.01678 0.01578 1.99139 A4 2.21542 0.01726 0.00000 -0.03422 -0.03503 2.18039 A5 2.03250 -0.00872 0.00000 0.01604 0.01564 2.04814 A6 2.03460 -0.00907 0.00000 0.01611 0.01568 2.05028 A7 1.42743 0.01776 0.00000 0.03468 0.03612 1.46355 A8 2.10954 -0.00232 0.00000 -0.00031 -0.00027 2.10927 A9 2.08150 -0.00248 0.00000 0.00340 0.00352 2.08502 A10 1.81552 0.00448 0.00000 -0.02272 -0.02373 1.79179 A11 1.90922 -0.02833 0.00000 -0.03122 -0.03160 1.87761 A12 1.98583 0.00719 0.00000 0.00652 0.00600 1.99184 A13 1.42743 0.01776 0.00000 0.03468 0.03612 1.46355 A14 1.90921 -0.02833 0.00000 -0.03122 -0.03160 1.87761 A15 1.81554 0.00448 0.00000 -0.02272 -0.02373 1.79181 A16 2.08152 -0.00248 0.00000 0.00339 0.00352 2.08504 A17 2.10952 -0.00232 0.00000 -0.00031 -0.00027 2.10925 A18 1.98582 0.00719 0.00000 0.00652 0.00601 1.99183 A19 2.21543 0.01726 0.00000 -0.03422 -0.03503 2.18039 A20 2.03462 -0.00907 0.00000 0.01611 0.01567 2.05029 A21 2.03248 -0.00871 0.00000 0.01605 0.01565 2.04813 A22 2.07043 -0.00373 0.00000 0.00573 0.00554 2.07597 A23 2.09835 -0.00415 0.00000 0.00398 0.00386 2.10221 A24 1.97562 0.00801 0.00000 0.01678 0.01578 1.99140 A25 1.47494 0.02352 0.00000 0.02017 0.02150 1.49645 A26 1.83030 0.00310 0.00000 -0.04030 -0.04097 1.78933 A27 1.90924 -0.02824 0.00000 -0.02820 -0.02879 1.88045 A28 1.47493 0.02352 0.00000 0.02017 0.02151 1.49644 A29 1.90926 -0.02824 0.00000 -0.02820 -0.02879 1.88047 A30 1.83027 0.00310 0.00000 -0.04030 -0.04097 1.78931 D1 -2.64224 -0.01964 0.00000 -0.10570 -0.10545 -2.74769 D2 0.54006 -0.00328 0.00000 -0.04293 -0.04299 0.49707 D3 -0.07909 -0.01681 0.00000 -0.05010 -0.05003 -0.12912 D4 3.10321 -0.00045 0.00000 0.01267 0.01244 3.11565 D5 -1.80236 0.03911 0.00000 0.06518 0.06448 -1.73788 D6 2.70979 0.02352 0.00000 0.07151 0.07102 2.78081 D7 0.07693 0.01618 0.00000 0.04827 0.04820 0.12513 D8 1.29849 0.02274 0.00000 0.00234 0.00194 1.30042 D9 -0.47255 0.00715 0.00000 0.00866 0.00848 -0.46407 D10 -3.10541 -0.00018 0.00000 -0.01457 -0.01434 -3.11975 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.06323 0.00238 0.00000 0.01398 0.01376 2.07699 D13 -2.09234 -0.00114 0.00000 -0.00732 -0.00718 -2.09953 D14 2.09237 0.00114 0.00000 0.00732 0.00718 2.09956 D15 -2.12759 0.00353 0.00000 0.02130 0.02094 -2.10665 D16 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -2.06319 -0.00238 0.00000 -0.01398 -0.01376 -2.07696 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D19 2.12764 -0.00353 0.00000 -0.02130 -0.02095 2.10670 D20 1.80237 -0.03911 0.00000 -0.06519 -0.06449 1.73788 D21 -1.29848 -0.02274 0.00000 -0.00234 -0.00194 -1.30042 D22 -0.07692 -0.01618 0.00000 -0.04828 -0.04821 -0.12513 D23 3.10542 0.00018 0.00000 0.01457 0.01433 3.11976 D24 -2.70975 -0.02352 0.00000 -0.07152 -0.07103 -2.78078 D25 0.47259 -0.00716 0.00000 -0.00867 -0.00849 0.46410 D26 0.07910 0.01681 0.00000 0.05010 0.05003 0.12913 D27 2.64227 0.01964 0.00000 0.10570 0.10545 2.74772 D28 -3.10320 0.00045 0.00000 -0.01268 -0.01245 -3.11564 D29 -0.54003 0.00328 0.00000 0.04292 0.04298 -0.49705 D30 1.82538 -0.03660 0.00000 -0.07085 -0.07062 1.75476 D31 -1.27550 -0.02024 0.00000 -0.00807 -0.00816 -1.28366 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D33 -2.06737 -0.00192 0.00000 -0.01081 -0.01059 -2.07796 D34 2.09178 0.00174 0.00000 0.00752 0.00724 2.09902 D35 -2.09174 -0.00174 0.00000 -0.00751 -0.00724 -2.09898 D36 2.12408 -0.00366 0.00000 -0.01833 -0.01784 2.10624 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 2.06741 0.00192 0.00000 0.01081 0.01059 2.07800 D39 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D40 -2.12400 0.00366 0.00000 0.01832 0.01783 -2.10618 D41 -1.82539 0.03660 0.00000 0.07084 0.07062 -1.75477 D42 1.27550 0.02024 0.00000 0.00806 0.00815 1.28365 Item Value Threshold Converged? Maximum Force 0.059197 0.000450 NO RMS Force 0.019080 0.000300 NO Maximum Displacement 0.114395 0.001800 NO RMS Displacement 0.037615 0.001200 NO Predicted change in Energy=-2.593220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050478 -0.449761 0.103130 2 6 0 0.059053 0.127068 1.374860 3 6 0 1.248118 0.463749 1.990362 4 6 0 0.913525 -1.750468 3.233040 5 6 0 -0.236925 -1.831625 2.474119 6 6 0 -0.373635 -2.588376 1.303370 7 1 0 -0.969080 -0.357690 -0.464338 8 1 0 -0.851148 0.232341 1.954011 9 1 0 -1.066416 -1.192194 2.753470 10 1 0 0.430960 -3.255650 1.012479 11 1 0 -1.353612 -2.902546 0.963858 12 1 0 0.840495 -0.545322 -0.508656 13 1 0 1.271108 1.187409 2.796492 14 1 0 2.176732 0.390153 1.433833 15 1 0 1.756519 -2.390748 2.994575 16 1 0 0.874427 -1.437516 4.269665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400723 0.000000 3 C 2.466272 1.380606 0.000000 4 C 3.523845 2.776346 2.561047 0.000000 5 C 2.750619 2.265492 2.776349 1.380609 0.000000 6 C 2.473596 2.750629 3.523848 2.466273 1.400720 7 H 1.083663 2.162105 3.408266 4.376601 3.367947 8 H 2.128873 1.083958 2.112295 2.946442 2.215342 9 H 2.933878 2.215333 2.946447 2.112303 1.083959 10 H 2.988597 3.422340 3.931657 2.725680 2.147163 11 H 2.907776 3.367952 4.376602 3.408281 2.162117 12 H 1.085010 2.147182 2.725706 3.931667 3.422332 13 H 3.417765 2.148124 1.083540 2.991582 3.390082 14 H 2.727030 2.134773 1.085110 3.068403 3.441545 15 H 3.923408 3.441550 3.068398 1.085110 2.134786 16 H 4.380768 3.390082 2.991601 1.083540 2.148118 6 7 8 9 10 6 C 0.000000 7 H 2.907800 0.000000 8 H 2.933905 2.492079 0.000000 9 H 2.128864 3.325682 1.647658 0.000000 10 H 1.085010 3.541084 3.833585 3.087238 0.000000 11 H 1.083663 2.943450 3.325716 2.492086 1.819820 12 H 2.988581 1.819816 3.087255 3.833565 3.134876 13 H 4.380770 4.247209 2.475055 3.335923 4.861000 14 H 3.923395 3.749461 3.076288 3.842301 4.064128 15 H 2.727048 4.850391 3.842304 3.076301 2.536507 16 H 3.417755 5.193778 3.335909 2.475056 3.756533 11 12 13 14 15 11 H 0.000000 12 H 3.541032 0.000000 13 H 5.193787 3.756566 0.000000 14 H 4.850368 2.536515 1.820058 0.000000 15 H 3.749489 4.064152 3.616362 3.216505 0.000000 16 H 4.247214 4.861020 3.036087 3.616395 1.820053 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 -1.236795 1.237717 0.193516 2 6 0 -1.132748 -0.010459 -0.433586 3 6 0 -1.280524 -1.228159 0.200009 4 6 0 1.280522 -1.228161 0.199999 5 6 0 1.132744 -0.010453 -0.433587 6 6 0 1.236801 1.237716 0.193520 7 1 0 -1.471735 2.124320 -0.383600 8 1 0 -0.823836 -0.021584 -1.472535 9 1 0 0.823822 -0.021560 -1.472533 10 1 0 1.567448 1.280678 1.226029 11 1 0 1.471715 2.124341 -0.383571 12 1 0 -1.567428 1.280714 1.226027 13 1 0 -1.518036 -2.122589 -0.363589 14 1 0 -1.608252 -1.255460 1.234084 15 1 0 1.608252 -1.255488 1.234074 16 1 0 1.518051 -2.122574 -0.363618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3933406 3.4900368 2.2457624 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 224.5600110408 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) = -231.520521627 A.U. after 12 cycles Convg = 0.9105D-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 0.003113477 -0.002809222 0.018354266 2 6 0.022338965 0.061008461 -0.035707319 3 6 -0.016159691 0.004987917 -0.019310352 4 6 -0.019186173 -0.015020435 -0.008080564 5 6 0.003265936 -0.065203382 0.035126571 6 6 0.005972134 0.016086294 0.007747008 7 1 0.002418376 -0.009283677 0.010024740 8 1 0.009704070 0.019581886 -0.016469323 9 1 0.002862039 -0.025702725 0.008947407 10 1 -0.003127152 0.008545770 0.000129837 11 1 0.005704168 0.012459545 -0.002175754 12 1 -0.004933331 -0.003412919 0.006844517 13 1 -0.003021917 -0.015830219 0.003700014 14 1 -0.006035088 -0.005110766 0.004990131 15 1 -0.004043291 0.008079144 -0.002414300 16 1 0.001127478 0.011624326 -0.011706880 ------------------------------------------------------------------- Cartesian Forces: Max 0.065203382 RMS 0.018136710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036394326 RMS 0.014211878 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 --- -0.13248 0.00658 0.00769 0.01815 0.01880 Eigenvalues --- 0.02152 0.03268 0.04121 0.05079 0.05365 Eigenvalues --- 0.05547 0.05616 0.05946 0.07343 0.07498 Eigenvalues --- 0.07744 0.07847 0.07913 0.08163 0.08322 Eigenvalues --- 0.08377 0.10210 0.12225 0.15107 0.15892 Eigenvalues --- 0.15910 0.17478 0.32696 0.34411 0.34435 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34465 0.34597 0.35735 0.38519 0.40534 Eigenvalues --- 0.40620 0.581121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.05549 -0.00462 -0.00346 0.05243 -0.00044 R6 R7 R8 R9 R10 1 -0.57428 0.00356 0.00256 0.05243 0.00256 R11 R12 R13 R14 R15 1 0.00356 -0.05549 -0.00043 -0.00346 -0.00463 R16 A1 A2 A3 A4 1 0.58099 0.02878 0.02193 0.02707 -0.00015 A5 A6 A7 A8 A9 1 0.00937 -0.00944 0.11445 -0.02638 -0.01978 A10 A11 A12 A13 A14 1 0.03897 -0.00189 -0.02476 0.11446 -0.00188 A15 A16 A17 A18 A19 1 0.03895 -0.01977 -0.02639 -0.02477 -0.00016 A20 A21 A22 A23 A24 1 -0.00944 0.00938 0.02194 0.02877 0.02707 A25 A26 A27 A28 A29 1 -0.11004 -0.04113 -0.00332 -0.11004 -0.00330 A30 D1 D2 D3 D4 1 -0.04115 -0.17264 -0.16956 0.00100 0.00408 D5 D6 D7 D8 D9 1 -0.05335 -0.16581 0.00715 -0.05542 -0.16788 D10 D11 D12 D13 D14 1 0.00508 0.00000 0.01376 0.00420 -0.00421 D15 D16 D17 D18 D19 1 0.00956 0.00000 -0.01376 0.00001 -0.00955 D20 D21 D22 D23 D24 1 0.05335 0.05544 -0.00717 -0.00507 0.16578 D25 D26 D27 D28 D29 1 0.16787 -0.00098 0.17267 -0.00408 0.16956 D30 D31 D32 D33 D34 1 -0.06192 -0.05884 0.00001 0.01291 0.00421 D35 D36 D37 D38 D39 1 -0.00420 0.00870 0.00000 -0.01290 0.00000 D40 D41 D42 1 -0.00870 0.06192 0.05881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05549 -0.05549 -0.01134 -0.13248 2 R2 0.00462 -0.00462 0.00000 0.00658 3 R3 0.00346 -0.00346 -0.02154 0.00769 4 R4 -0.05243 0.05243 0.00000 0.01815 5 R5 0.00044 -0.00044 0.00000 0.01880 6 R6 0.57428 -0.57428 -0.00647 0.02152 7 R7 -0.00356 0.00356 0.00000 0.03268 8 R8 -0.00256 0.00256 0.00000 0.04121 9 R9 -0.05243 0.05243 0.00959 0.05079 10 R10 -0.00256 0.00256 0.00000 0.05365 11 R11 -0.00356 0.00356 0.00000 0.05547 12 R12 0.05549 -0.05549 0.00231 0.05616 13 R13 0.00043 -0.00043 -0.00050 0.05946 14 R14 0.00346 -0.00346 0.00000 0.07343 15 R15 0.00463 -0.00463 0.00419 0.07498 16 R16 -0.58099 0.58099 0.00413 0.07744 17 A1 -0.02878 0.02878 -0.00113 0.07847 18 A2 -0.02193 0.02193 0.00000 0.07913 19 A3 -0.02707 0.02707 -0.00484 0.08163 20 A4 0.00015 -0.00015 0.00000 0.08322 21 A5 -0.00937 0.00937 0.00296 0.08377 22 A6 0.00944 -0.00944 0.00000 0.10210 23 A7 -0.11445 0.11445 0.00000 0.12225 24 A8 0.02638 -0.02638 -0.01647 0.15107 25 A9 0.01978 -0.01978 0.00050 0.15892 26 A10 -0.03897 0.03897 0.00000 0.15910 27 A11 0.00189 -0.00189 0.00000 0.17478 28 A12 0.02476 -0.02476 0.00393 0.32696 29 A13 -0.11446 0.11446 -0.00697 0.34411 30 A14 0.00188 -0.00188 0.00084 0.34435 31 A15 -0.03895 0.03895 -0.00001 0.34436 32 A16 0.01977 -0.01977 0.00002 0.34436 33 A17 0.02639 -0.02639 -0.00058 0.34439 34 A18 0.02477 -0.02477 -0.00001 0.34441 35 A19 0.00016 -0.00016 -0.00001 0.34441 36 A20 0.00944 -0.00944 -0.00655 0.34465 37 A21 -0.00938 0.00938 0.00000 0.34597 38 A22 -0.02194 0.02194 0.00351 0.35735 39 A23 -0.02877 0.02877 0.00000 0.38519 40 A24 -0.02707 0.02707 -0.00486 0.40534 41 A25 0.11004 -0.11004 -0.00001 0.40620 42 A26 0.04113 -0.04113 -0.05766 0.58112 43 A27 0.00332 -0.00332 0.000001000.00000 44 A28 0.11004 -0.11004 0.000001000.00000 45 A29 0.00330 -0.00330 0.000001000.00000 46 A30 0.04115 -0.04115 0.000001000.00000 47 D1 0.17264 -0.17264 0.000001000.00000 48 D2 0.16956 -0.16956 0.000001000.00000 49 D3 -0.00100 0.00100 0.000001000.00000 50 D4 -0.00408 0.00408 0.000001000.00000 51 D5 0.05335 -0.05335 0.000001000.00000 52 D6 0.16581 -0.16581 0.000001000.00000 53 D7 -0.00715 0.00715 0.000001000.00000 54 D8 0.05542 -0.05542 0.000001000.00000 55 D9 0.16788 -0.16788 0.000001000.00000 56 D10 -0.00508 0.00508 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01376 0.01376 0.000001000.00000 59 D13 -0.00420 0.00420 0.000001000.00000 60 D14 0.00421 -0.00421 0.000001000.00000 61 D15 -0.00956 0.00956 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01376 -0.01376 0.000001000.00000 64 D18 -0.00001 0.00001 0.000001000.00000 65 D19 0.00955 -0.00955 0.000001000.00000 66 D20 -0.05335 0.05335 0.000001000.00000 67 D21 -0.05544 0.05544 0.000001000.00000 68 D22 0.00717 -0.00717 0.000001000.00000 69 D23 0.00507 -0.00507 0.000001000.00000 70 D24 -0.16578 0.16578 0.000001000.00000 71 D25 -0.16787 0.16787 0.000001000.00000 72 D26 0.00098 -0.00098 0.000001000.00000 73 D27 -0.17267 0.17267 0.000001000.00000 74 D28 0.00408 -0.00408 0.000001000.00000 75 D29 -0.16956 0.16956 0.000001000.00000 76 D30 0.06192 -0.06192 0.000001000.00000 77 D31 0.05884 -0.05884 0.000001000.00000 78 D32 -0.00001 0.00001 0.000001000.00000 79 D33 -0.01291 0.01291 0.000001000.00000 80 D34 -0.00421 0.00421 0.000001000.00000 81 D35 0.00420 -0.00420 0.000001000.00000 82 D36 -0.00870 0.00870 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01290 -0.01290 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00870 -0.00870 0.000001000.00000 87 D41 -0.06192 0.06192 0.000001000.00000 88 D42 -0.05881 0.05881 0.000001000.00000 RFO step: Lambda0=9.637272150D-04 Lambda=-2.46283035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04089751 RMS(Int)= 0.00131110 Iteration 2 RMS(Cart)= 0.00142932 RMS(Int)= 0.00045101 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00045100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64698 -0.02716 0.00000 0.00150 0.00151 2.64849 R2 2.04783 -0.00809 0.00000 -0.00475 -0.00475 2.04307 R3 2.05037 -0.00761 0.00000 -0.00552 -0.00552 2.04485 R4 2.60897 -0.03424 0.00000 -0.00597 -0.00598 2.60299 R5 2.04838 -0.01505 0.00000 -0.00298 -0.00298 2.04540 R6 4.83968 0.03639 0.00000 -0.08091 -0.08082 4.75886 R7 2.04759 -0.00788 0.00000 -0.00372 -0.00372 2.04388 R8 2.05056 -0.00738 0.00000 -0.00458 -0.00458 2.04598 R9 2.60897 -0.03424 0.00000 -0.00597 -0.00598 2.60299 R10 2.05056 -0.00738 0.00000 -0.00458 -0.00458 2.04599 R11 2.04759 -0.00788 0.00000 -0.00372 -0.00372 2.04388 R12 2.64698 -0.02716 0.00000 0.00151 0.00151 2.64849 R13 2.04838 -0.01505 0.00000 -0.00298 -0.00298 2.04540 R14 2.05037 -0.00761 0.00000 -0.00552 -0.00552 2.04485 R15 2.04783 -0.00809 0.00000 -0.00475 -0.00475 2.04307 R16 4.67442 0.02043 0.00000 -0.05444 -0.05454 4.61988 A1 2.10218 -0.00248 0.00000 0.00616 0.00628 2.10846 A2 2.07600 -0.00270 0.00000 -0.00139 -0.00137 2.07463 A3 1.99139 0.00577 0.00000 0.01230 0.01147 2.00287 A4 2.18039 0.01314 0.00000 -0.02950 -0.03007 2.15032 A5 2.04814 -0.00745 0.00000 0.01216 0.01182 2.05997 A6 2.05028 -0.00681 0.00000 0.01268 0.01232 2.06260 A7 1.46355 0.01547 0.00000 0.03572 0.03707 1.50062 A8 2.10927 -0.00144 0.00000 0.00496 0.00496 2.11423 A9 2.08502 -0.00200 0.00000 0.00115 0.00136 2.08638 A10 1.79179 0.00251 0.00000 -0.01937 -0.02036 1.77143 A11 1.87761 -0.02359 0.00000 -0.03728 -0.03770 1.83992 A12 1.99184 0.00562 0.00000 0.00387 0.00327 1.99510 A13 1.46355 0.01547 0.00000 0.03572 0.03707 1.50062 A14 1.87761 -0.02359 0.00000 -0.03728 -0.03770 1.83991 A15 1.79181 0.00251 0.00000 -0.01937 -0.02036 1.77145 A16 2.08504 -0.00200 0.00000 0.00115 0.00136 2.08640 A17 2.10925 -0.00144 0.00000 0.00496 0.00496 2.11421 A18 1.99183 0.00562 0.00000 0.00387 0.00327 1.99509 A19 2.18039 0.01314 0.00000 -0.02950 -0.03007 2.15032 A20 2.05029 -0.00682 0.00000 0.01268 0.01232 2.06261 A21 2.04813 -0.00745 0.00000 0.01216 0.01183 2.05996 A22 2.07597 -0.00269 0.00000 -0.00139 -0.00136 2.07461 A23 2.10221 -0.00248 0.00000 0.00616 0.00627 2.10848 A24 1.99140 0.00577 0.00000 0.01230 0.01147 2.00287 A25 1.49645 0.01885 0.00000 0.03037 0.03166 1.52811 A26 1.78933 0.00225 0.00000 -0.03327 -0.03407 1.75526 A27 1.88045 -0.02327 0.00000 -0.03153 -0.03199 1.84846 A28 1.49644 0.01885 0.00000 0.03037 0.03166 1.52810 A29 1.88047 -0.02327 0.00000 -0.03153 -0.03199 1.84848 A30 1.78931 0.00225 0.00000 -0.03327 -0.03407 1.75524 D1 -2.74769 -0.01656 0.00000 -0.09279 -0.09242 -2.84011 D2 0.49707 -0.00286 0.00000 -0.03892 -0.03887 0.45820 D3 -0.12912 -0.01362 0.00000 -0.05285 -0.05277 -0.18189 D4 3.11565 0.00008 0.00000 0.00102 0.00078 3.11642 D5 -1.73788 0.03164 0.00000 0.07031 0.06979 -1.66809 D6 2.78081 0.01964 0.00000 0.07185 0.07137 2.85218 D7 0.12513 0.01301 0.00000 0.04742 0.04736 0.17250 D8 1.30042 0.01789 0.00000 0.01635 0.01613 1.31656 D9 -0.46407 0.00589 0.00000 0.01788 0.01771 -0.44636 D10 -3.11975 -0.00073 0.00000 -0.00654 -0.00629 -3.12604 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.07699 0.00134 0.00000 0.01006 0.00974 2.08673 D13 -2.09953 -0.00160 0.00000 -0.01200 -0.01187 -2.11140 D14 2.09956 0.00160 0.00000 0.01200 0.01187 2.11142 D15 -2.10665 0.00293 0.00000 0.02206 0.02161 -2.08504 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -2.07696 -0.00134 0.00000 -0.01006 -0.00975 -2.08670 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.10670 -0.00294 0.00000 -0.02206 -0.02162 2.08508 D20 1.73788 -0.03164 0.00000 -0.07032 -0.06979 1.66809 D21 -1.30042 -0.01789 0.00000 -0.01635 -0.01613 -1.31656 D22 -0.12513 -0.01302 0.00000 -0.04743 -0.04737 -0.17250 D23 3.11976 0.00073 0.00000 0.00654 0.00629 3.12605 D24 -2.78078 -0.01964 0.00000 -0.07186 -0.07138 -2.85216 D25 0.46410 -0.00589 0.00000 -0.01789 -0.01772 0.44638 D26 0.12913 0.01361 0.00000 0.05286 0.05277 0.18190 D27 2.74772 0.01656 0.00000 0.09279 0.09242 2.84014 D28 -3.11564 -0.00008 0.00000 -0.00102 -0.00078 -3.11642 D29 -0.49705 0.00286 0.00000 0.03891 0.03887 -0.45818 D30 1.75476 -0.03008 0.00000 -0.07224 -0.07190 1.68286 D31 -1.28366 -0.01638 0.00000 -0.01837 -0.01835 -1.30201 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.07796 -0.00112 0.00000 -0.00548 -0.00524 -2.08320 D34 2.09902 0.00158 0.00000 0.01136 0.01104 2.11005 D35 -2.09898 -0.00158 0.00000 -0.01136 -0.01104 -2.11002 D36 2.10624 -0.00271 0.00000 -0.01684 -0.01628 2.08996 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 2.07800 0.00113 0.00000 0.00547 0.00524 2.08324 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D40 -2.10618 0.00271 0.00000 0.01683 0.01627 -2.08990 D41 -1.75477 0.03008 0.00000 0.07224 0.07190 -1.68287 D42 1.28365 0.01638 0.00000 0.01836 0.01835 1.30199 Item Value Threshold Converged? Maximum Force 0.036394 0.000450 NO RMS Force 0.014212 0.000300 NO Maximum Displacement 0.127015 0.001800 NO RMS Displacement 0.041325 0.001200 NO Predicted change in Energy=-1.904968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047854 -0.458203 0.118530 2 6 0 0.040511 0.162687 1.371906 3 6 0 1.238034 0.441838 1.992678 4 6 0 0.909027 -1.735403 3.214605 5 6 0 -0.263257 -1.847547 2.500094 6 6 0 -0.367240 -2.571866 1.304768 7 1 0 -0.961439 -0.414313 -0.457937 8 1 0 -0.872330 0.299555 1.937180 9 1 0 -1.104194 -1.234800 2.798277 10 1 0 0.456017 -3.207233 1.005643 11 1 0 -1.332627 -2.870871 0.920709 12 1 0 0.852893 -0.580678 -0.468473 13 1 0 1.292062 1.143789 2.813743 14 1 0 2.163770 0.326523 1.443196 15 1 0 1.759559 -2.348472 2.944499 16 1 0 0.906710 -1.406181 4.244852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401522 0.000000 3 C 2.444588 1.377442 0.000000 4 C 3.483179 2.784351 2.518280 0.000000 5 C 2.765595 2.325107 2.784354 1.377445 0.000000 6 C 2.444736 2.765601 3.483179 2.444587 1.401519 7 H 1.081147 2.164522 3.402380 4.327988 3.360292 8 H 2.135754 1.082380 2.115883 2.991004 2.301714 9 H 2.983287 2.301707 2.991010 2.115890 1.082380 10 H 2.932238 3.415136 3.860247 2.692770 2.144641 11 H 2.848702 3.360292 4.327986 3.402390 2.164533 12 H 1.082090 2.144656 2.692793 3.860260 3.415133 13 H 3.409681 2.146587 1.081574 2.932090 3.386072 14 H 2.694775 2.130764 1.082689 2.993962 3.425504 15 H 3.850449 3.425507 2.993957 1.082689 2.130777 16 H 4.340090 3.386070 2.932105 1.081574 2.146581 6 7 8 9 10 6 C 0.000000 7 H 2.848725 0.000000 8 H 2.983307 2.500826 0.000000 9 H 2.135748 3.361027 1.774681 0.000000 10 H 1.082090 3.457116 3.863913 3.088412 0.000000 11 H 1.081146 2.841324 3.361055 2.500834 1.821977 12 H 2.932224 1.821974 3.088425 3.863900 3.037980 13 H 4.340090 4.267298 2.483080 3.376383 4.785351 14 H 3.850433 3.732301 3.076142 3.866984 3.949089 15 H 2.694791 4.766694 3.866986 3.076155 2.489147 16 H 3.409673 5.156550 3.376370 2.483080 3.733549 11 12 13 14 15 11 H 0.000000 12 H 3.457067 0.000000 13 H 5.156556 3.733577 0.000000 14 H 4.766667 2.489154 1.818295 0.000000 15 H 3.732324 3.949116 3.525838 3.094010 0.000000 16 H 4.267303 4.785372 2.949393 3.525868 1.818291 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 1.222371 1.227356 -0.198953 2 6 0 1.162554 -0.011233 0.454179 3 6 0 1.259136 -1.216948 -0.204812 4 6 0 -1.259144 -1.216940 -0.204803 5 6 0 -1.162553 -0.011219 0.454181 6 6 0 -1.222365 1.227363 -0.198959 7 1 0 1.420680 2.135470 0.353208 8 1 0 0.887346 -0.021474 1.500936 9 1 0 -0.887335 -0.021447 1.500936 10 1 0 -1.518993 1.255605 -1.239216 11 1 0 -1.420644 2.135497 0.353179 12 1 0 1.518987 1.255627 -1.239212 13 1 0 1.474683 -2.131429 0.330974 14 1 0 1.547000 -1.233353 -1.248402 15 1 0 -1.547010 -1.233367 -1.248392 16 1 0 -1.474710 -2.131406 0.331000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4158537 3.5092399 2.2748982 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 225.0191153152 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) = -231.539307207 A.U. after 14 cycles Convg = 0.2450D-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 -0.001498186 -0.003795153 0.021394161 2 6 0.023199495 0.045400302 -0.036296537 3 6 -0.014124868 0.005382672 -0.012019539 4 6 -0.016385326 -0.009558216 -0.003633353 5 6 0.007549278 -0.058166303 0.021827683 6 6 0.002124816 0.020166845 0.007944188 7 1 0.002148275 -0.006509809 0.008219513 8 1 0.007891468 0.014468728 -0.012882395 9 1 0.002721049 -0.019752987 0.006325145 10 1 -0.002615662 0.006628408 -0.000077763 11 1 0.004587687 0.009632811 -0.000838206 12 1 -0.004032788 -0.002753776 0.005190389 13 1 -0.003293192 -0.013228814 0.003016532 14 1 -0.005073788 -0.004447572 0.004006729 15 1 -0.003389248 0.006708698 -0.002256199 16 1 0.000190989 0.009824166 -0.009920348 ------------------------------------------------------------------- Cartesian Forces: Max 0.058166303 RMS 0.015307394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027101893 RMS 0.011720846 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 --- -0.18027 0.00645 0.01231 0.01807 0.01914 Eigenvalues --- 0.02117 0.03382 0.04213 0.05460 0.05558 Eigenvalues --- 0.05709 0.05794 0.06145 0.07386 0.07743 Eigenvalues --- 0.07819 0.07840 0.08045 0.08150 0.08295 Eigenvalues --- 0.08439 0.10102 0.12380 0.15259 0.15779 Eigenvalues --- 0.15862 0.17426 0.32711 0.34432 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34471 0.34597 0.38520 0.39695 0.40518 Eigenvalues --- 0.40634 0.580741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19637 0.00074 0.00260 0.16767 -0.00757 R6 R7 R8 R9 R10 1 -0.53745 0.00249 0.00090 0.16767 0.00090 R11 R12 R13 R14 R15 1 0.00249 -0.19637 -0.00757 0.00260 0.00074 R16 A1 A2 A3 A4 1 0.59185 0.02301 0.02943 0.00634 0.02799 A5 A6 A7 A8 A9 1 -0.02542 -0.00265 0.11270 -0.01937 -0.03043 A10 A11 A12 A13 A14 1 0.00702 0.00043 -0.00478 0.11270 0.00044 A15 A16 A17 A18 A19 1 0.00701 -0.03043 -0.01937 -0.00478 0.02799 A20 A21 A22 A23 A24 1 -0.00264 -0.02542 0.02943 0.02301 0.00634 A25 A26 A27 A28 A29 1 -0.11041 -0.00132 -0.01216 -0.11041 -0.01215 A30 D1 D2 D3 D4 1 -0.00133 -0.12486 -0.12375 0.01372 0.01482 D5 D6 D7 D8 D9 1 -0.06167 -0.13680 0.00036 -0.06469 -0.13983 D10 D11 D12 D13 D14 1 -0.00266 0.00000 -0.00038 -0.00248 0.00248 D15 D16 D17 D18 D19 1 0.00210 0.00000 0.00038 0.00000 -0.00210 D20 D21 D22 D23 D24 1 0.06167 0.06470 -0.00036 0.00267 0.13680 D25 D26 D27 D28 D29 1 0.13983 -0.01371 0.12487 -0.01482 0.12376 D30 D31 D32 D33 D34 1 -0.05882 -0.05771 0.00000 0.00403 0.00218 D35 D36 D37 D38 D39 1 -0.00218 0.00185 0.00000 -0.00403 0.00000 D40 D41 D42 1 -0.00185 0.05881 0.05770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05502 -0.19637 -0.00780 -0.18027 2 R2 0.00458 0.00074 0.00000 0.00645 3 R3 0.00345 0.00260 -0.03747 0.01231 4 R4 -0.05266 0.16767 0.00000 0.01807 5 R5 0.00038 -0.00757 0.00000 0.01914 6 R6 0.57575 -0.53745 0.00257 0.02117 7 R7 -0.00362 0.00249 0.00000 0.03382 8 R8 -0.00258 0.00090 0.00000 0.04213 9 R9 -0.05266 0.16767 0.01742 0.05460 10 R10 -0.00258 0.00090 -0.00001 0.05558 11 R11 -0.00361 0.00249 0.00000 0.05709 12 R12 0.05502 -0.19637 -0.00923 0.05794 13 R13 0.00038 -0.00757 -0.00052 0.06145 14 R14 0.00345 0.00260 0.00000 0.07386 15 R15 0.00458 0.00074 0.00143 0.07743 16 R16 -0.57779 0.59185 0.00000 0.07819 17 A1 -0.02715 0.02301 0.01329 0.07840 18 A2 -0.01981 0.02943 0.00040 0.08045 19 A3 -0.02518 0.00634 0.00000 0.08150 20 A4 0.00088 0.02799 0.00268 0.08295 21 A5 -0.00976 -0.02542 -0.00090 0.08439 22 A6 0.00929 -0.00265 0.00000 0.10102 23 A7 -0.11358 0.11270 0.00000 0.12380 24 A8 0.02610 -0.01937 -0.02753 0.15259 25 A9 0.01771 -0.03043 0.00000 0.15779 26 A10 -0.03730 0.00702 0.00290 0.15862 27 A11 0.00076 0.00043 0.00000 0.17426 28 A12 0.02329 -0.00478 0.00672 0.32711 29 A13 -0.11358 0.11270 -0.00746 0.34432 30 A14 0.00075 0.00044 0.00265 0.34435 31 A15 -0.03729 0.00701 -0.00004 0.34436 32 A16 0.01770 -0.03043 0.00005 0.34436 33 A17 0.02611 -0.01937 0.00004 0.34441 34 A18 0.02329 -0.00478 -0.00003 0.34441 35 A19 0.00088 0.02799 0.00042 0.34442 36 A20 0.00929 -0.00264 -0.01367 0.34471 37 A21 -0.00977 -0.02542 0.00000 0.34597 38 A22 -0.01982 0.02943 0.00000 0.38520 39 A23 -0.02715 0.02301 0.00574 0.39695 40 A24 -0.02518 0.00634 -0.00003 0.40518 41 A25 0.10880 -0.11041 -0.01184 0.40634 42 A26 0.04024 -0.00132 -0.09385 0.58074 43 A27 0.00493 -0.01216 0.000001000.00000 44 A28 0.10880 -0.11041 0.000001000.00000 45 A29 0.00492 -0.01215 0.000001000.00000 46 A30 0.04026 -0.00133 0.000001000.00000 47 D1 0.17449 -0.12486 0.000001000.00000 48 D2 0.17069 -0.12375 0.000001000.00000 49 D3 -0.00019 0.01372 0.000001000.00000 50 D4 -0.00399 0.01482 0.000001000.00000 51 D5 0.05526 -0.06167 0.000001000.00000 52 D6 0.16603 -0.13680 0.000001000.00000 53 D7 -0.00696 0.00036 0.000001000.00000 54 D8 0.05746 -0.06469 0.000001000.00000 55 D9 0.16822 -0.13983 0.000001000.00000 56 D10 -0.00476 -0.00266 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01302 -0.00038 0.000001000.00000 59 D13 -0.00301 -0.00248 0.000001000.00000 60 D14 0.00302 0.00248 0.000001000.00000 61 D15 -0.01000 0.00210 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01301 0.00038 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.00999 -0.00210 0.000001000.00000 66 D20 -0.05526 0.06167 0.000001000.00000 67 D21 -0.05748 0.06470 0.000001000.00000 68 D22 0.00697 -0.00036 0.000001000.00000 69 D23 0.00475 0.00267 0.000001000.00000 70 D24 -0.16600 0.13680 0.000001000.00000 71 D25 -0.16822 0.13983 0.000001000.00000 72 D26 0.00017 -0.01371 0.000001000.00000 73 D27 -0.17452 0.12487 0.000001000.00000 74 D28 0.00399 -0.01482 0.000001000.00000 75 D29 -0.17069 0.12376 0.000001000.00000 76 D30 0.06431 -0.05882 0.000001000.00000 77 D31 0.06051 -0.05771 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.01280 0.00403 0.000001000.00000 80 D34 -0.00431 0.00218 0.000001000.00000 81 D35 0.00430 -0.00218 0.000001000.00000 82 D36 -0.00849 0.00185 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01279 -0.00403 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00849 -0.00185 0.000001000.00000 87 D41 -0.06431 0.05881 0.000001000.00000 88 D42 -0.06049 0.05770 0.000001000.00000 RFO step: Lambda0=3.366711941D-04 Lambda=-4.77150398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04369069 RMS(Int)= 0.00129749 Iteration 2 RMS(Cart)= 0.00153893 RMS(Int)= 0.00044198 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00044197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64849 -0.02567 0.00000 -0.01870 -0.01870 2.62980 R2 2.04307 -0.00646 0.00000 -0.00717 -0.00717 2.03591 R3 2.04485 -0.00586 0.00000 -0.00679 -0.00679 2.03806 R4 2.60299 -0.02620 0.00000 -0.00883 -0.00883 2.59416 R5 2.04540 -0.01155 0.00000 -0.00364 -0.00364 2.04176 R6 4.75886 0.02710 0.00000 -0.08003 -0.08001 4.67885 R7 2.04388 -0.00646 0.00000 -0.00667 -0.00667 2.03721 R8 2.04598 -0.00590 0.00000 -0.00663 -0.00663 2.03935 R9 2.60299 -0.02620 0.00000 -0.00883 -0.00883 2.59416 R10 2.04599 -0.00590 0.00000 -0.00663 -0.00663 2.03935 R11 2.04388 -0.00646 0.00000 -0.00667 -0.00667 2.03721 R12 2.64849 -0.02567 0.00000 -0.01869 -0.01869 2.62979 R13 2.04540 -0.01155 0.00000 -0.00364 -0.00364 2.04176 R14 2.04485 -0.00586 0.00000 -0.00679 -0.00679 2.03806 R15 2.04307 -0.00646 0.00000 -0.00717 -0.00717 2.03591 R16 4.61988 0.01282 0.00000 -0.05524 -0.05525 4.56463 A1 2.10846 -0.00211 0.00000 0.00114 0.00119 2.10965 A2 2.07463 -0.00180 0.00000 -0.00158 -0.00129 2.07335 A3 2.00287 0.00423 0.00000 0.01284 0.01207 2.01494 A4 2.15032 0.01106 0.00000 -0.02272 -0.02333 2.12700 A5 2.05997 -0.00682 0.00000 0.00466 0.00412 2.06409 A6 2.06260 -0.00575 0.00000 0.00972 0.00912 2.07172 A7 1.50062 0.01328 0.00000 0.04306 0.04410 1.54472 A8 2.11423 -0.00126 0.00000 0.00201 0.00199 2.11622 A9 2.08638 -0.00146 0.00000 -0.00241 -0.00192 2.08447 A10 1.77143 0.00163 0.00000 -0.01689 -0.01772 1.75372 A11 1.83992 -0.02004 0.00000 -0.04979 -0.05010 1.78981 A12 1.99510 0.00459 0.00000 0.01015 0.00937 2.00447 A13 1.50062 0.01328 0.00000 0.04306 0.04410 1.54472 A14 1.83991 -0.02004 0.00000 -0.04979 -0.05010 1.78981 A15 1.77145 0.00162 0.00000 -0.01689 -0.01772 1.75373 A16 2.08640 -0.00146 0.00000 -0.00241 -0.00192 2.08448 A17 2.11421 -0.00126 0.00000 0.00201 0.00199 2.11621 A18 1.99509 0.00459 0.00000 0.01015 0.00937 2.00446 A19 2.15032 0.01106 0.00000 -0.02272 -0.02333 2.12699 A20 2.06261 -0.00575 0.00000 0.00971 0.00912 2.07173 A21 2.05996 -0.00682 0.00000 0.00466 0.00413 2.06409 A22 2.07461 -0.00180 0.00000 -0.00158 -0.00128 2.07333 A23 2.10848 -0.00211 0.00000 0.00113 0.00118 2.10967 A24 2.00287 0.00423 0.00000 0.01284 0.01207 2.01494 A25 1.52811 0.01601 0.00000 0.03750 0.03869 1.56680 A26 1.75526 0.00201 0.00000 -0.02176 -0.02248 1.73279 A27 1.84846 -0.01958 0.00000 -0.04388 -0.04431 1.80415 A28 1.52810 0.01601 0.00000 0.03750 0.03869 1.56679 A29 1.84848 -0.01958 0.00000 -0.04388 -0.04431 1.80417 A30 1.75524 0.00201 0.00000 -0.02176 -0.02247 1.73277 D1 -2.84011 -0.01349 0.00000 -0.08207 -0.08169 -2.92180 D2 0.45820 -0.00150 0.00000 -0.01999 -0.01998 0.43822 D3 -0.18189 -0.01159 0.00000 -0.04976 -0.04968 -0.23157 D4 3.11642 0.00040 0.00000 0.01232 0.01203 3.12846 D5 -1.66809 0.02659 0.00000 0.07677 0.07636 -1.59173 D6 2.85218 0.01676 0.00000 0.07051 0.07017 2.92235 D7 0.17250 0.01093 0.00000 0.04367 0.04362 0.21612 D8 1.31656 0.01450 0.00000 0.01416 0.01395 1.33051 D9 -0.44636 0.00466 0.00000 0.00791 0.00776 -0.43860 D10 -3.12604 -0.00117 0.00000 -0.01894 -0.01879 3.13836 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.08673 0.00065 0.00000 0.00567 0.00511 2.09184 D13 -2.11140 -0.00137 0.00000 -0.00977 -0.00967 -2.12107 D14 2.11142 0.00137 0.00000 0.00977 0.00967 2.12109 D15 -2.08504 0.00202 0.00000 0.01543 0.01478 -2.07026 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -2.08670 -0.00065 0.00000 -0.00567 -0.00511 -2.09181 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.08508 -0.00202 0.00000 -0.01544 -0.01479 2.07029 D20 1.66809 -0.02660 0.00000 -0.07677 -0.07637 1.59172 D21 -1.31656 -0.01450 0.00000 -0.01416 -0.01396 -1.33051 D22 -0.17250 -0.01093 0.00000 -0.04367 -0.04362 -0.21612 D23 3.12605 0.00117 0.00000 0.01894 0.01879 -3.13835 D24 -2.85216 -0.01676 0.00000 -0.07052 -0.07018 -2.92234 D25 0.44638 -0.00466 0.00000 -0.00791 -0.00777 0.43862 D26 0.18190 0.01159 0.00000 0.04976 0.04968 0.23157 D27 2.84014 0.01349 0.00000 0.08207 0.08168 2.92182 D28 -3.11642 -0.00040 0.00000 -0.01233 -0.01203 -3.12846 D29 -0.45818 0.00150 0.00000 0.01998 0.01997 -0.43821 D30 1.68286 -0.02528 0.00000 -0.07923 -0.07888 1.60399 D31 -1.30201 -0.01329 0.00000 -0.01715 -0.01717 -1.31918 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.08320 -0.00079 0.00000 -0.00482 -0.00441 -2.08761 D34 2.11005 0.00105 0.00000 0.00701 0.00681 2.11686 D35 -2.11002 -0.00105 0.00000 -0.00701 -0.00681 -2.11683 D36 2.08996 -0.00184 0.00000 -0.01183 -0.01122 2.07874 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.08324 0.00079 0.00000 0.00482 0.00441 2.08764 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D40 -2.08990 0.00184 0.00000 0.01183 0.01121 -2.07869 D41 -1.68287 0.02528 0.00000 0.07924 0.07888 -1.60399 D42 1.30199 0.01329 0.00000 0.01715 0.01717 1.31916 Item Value Threshold Converged? Maximum Force 0.027102 0.000450 NO RMS Force 0.011721 0.000300 NO Maximum Displacement 0.142110 0.001800 NO RMS Displacement 0.043999 0.001200 NO Predicted change in Energy=-1.814915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045050 -0.464081 0.138940 2 6 0 0.029473 0.202523 1.358248 3 6 0 1.226849 0.419564 1.993607 4 6 0 0.903371 -1.721072 3.194990 5 6 0 -0.284651 -1.876231 2.524893 6 6 0 -0.360616 -2.552465 1.310989 7 1 0 -0.951718 -0.452633 -0.442881 8 1 0 -0.886548 0.371744 1.905653 9 1 0 -1.138232 -1.293773 2.840366 10 1 0 0.481828 -3.146363 0.993609 11 1 0 -1.312672 -2.841468 0.897760 12 1 0 0.862547 -0.626730 -0.420495 13 1 0 1.303234 1.101476 2.825074 14 1 0 2.149032 0.251322 1.458907 15 1 0 1.764300 -2.294739 2.887847 16 1 0 0.928497 -1.378251 4.216763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391628 0.000000 3 C 2.416266 1.372769 0.000000 4 C 3.437873 2.799560 2.475941 0.000000 5 C 2.782866 2.404361 2.799566 1.372771 0.000000 6 C 2.415497 2.782870 3.437872 2.416265 1.391626 7 H 1.077355 2.153145 3.382803 4.276026 3.358466 8 H 2.127909 1.080454 2.115767 3.040737 2.408139 9 H 3.030038 2.408134 3.040745 2.115771 1.080455 10 H 2.864035 3.398916 3.777682 2.656168 2.132030 11 H 2.799043 3.358465 4.276024 3.382810 2.153154 12 H 1.078497 2.132042 2.656188 3.777696 3.398916 13 H 3.388828 2.140598 1.078044 2.874632 3.387953 14 H 2.658592 2.122508 1.079180 2.907919 3.403765 15 H 3.765839 3.403765 2.907913 1.079180 2.122518 16 H 4.290937 3.387949 2.874644 1.078044 2.140593 6 7 8 9 10 6 C 0.000000 7 H 2.799064 0.000000 8 H 3.030054 2.489871 0.000000 9 H 2.127906 3.394409 1.926391 0.000000 10 H 1.078497 3.372646 3.883472 3.076881 0.000000 11 H 1.077355 2.762995 3.394431 2.489881 1.822740 12 H 2.864023 1.822737 3.076890 3.883462 2.914308 13 H 4.290937 4.263754 2.484550 3.420265 4.698203 14 H 3.765824 3.704997 3.070639 3.886110 3.813179 15 H 2.658603 4.675881 3.886108 3.070648 2.440929 16 H 3.388822 5.109233 3.420249 2.484548 3.703303 11 12 13 14 15 11 H 0.000000 12 H 3.372602 0.000000 13 H 5.109239 3.703326 0.000000 14 H 4.675856 2.440936 1.817842 0.000000 15 H 3.705012 3.813206 3.427944 2.944879 0.000000 16 H 4.263757 4.698223 2.868148 3.427970 1.817838 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 1.207752 1.211750 -0.202751 2 6 0 1.202180 -0.008120 0.466960 3 6 0 1.237966 -1.204326 -0.205577 4 6 0 -1.237974 -1.204317 -0.205568 5 6 0 -1.202181 -0.008106 0.466963 6 6 0 -1.207745 1.211756 -0.202760 7 1 0 1.381514 2.133041 0.328025 8 1 0 0.963198 -0.012215 1.520646 9 1 0 -0.963192 -0.012191 1.520647 10 1 0 -1.457154 1.227217 -1.251909 11 1 0 -1.381481 2.133065 0.327995 12 1 0 1.457154 1.227237 -1.251901 13 1 0 1.434062 -2.130352 0.310368 14 1 0 1.472435 -1.213642 -1.258937 15 1 0 -1.472444 -1.213654 -1.258927 16 1 0 -1.434086 -2.130332 0.310393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4712383 3.5183426 2.3038545 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 225.8485547676 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) = -231.557481584 A.U. after 12 cycles Convg = 0.6408D-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 -0.005199602 -0.006371473 0.016659800 2 6 0.019861162 0.030291960 -0.028748386 3 6 -0.010036010 0.003461273 -0.003174519 4 6 -0.010879671 -0.002109610 -0.000046401 5 6 0.008695152 -0.043600987 0.012721265 6 6 -0.001469340 0.018306475 0.002809047 7 1 0.000939712 -0.004881415 0.005328814 8 1 0.005849894 0.011536884 -0.009346564 9 1 0.001859438 -0.014874048 0.005476775 10 1 -0.001804606 0.004040730 -0.000867202 11 1 0.002685871 0.006674382 -0.001155157 12 1 -0.002765102 -0.002318804 0.002703865 13 1 -0.002717008 -0.009701194 0.003094462 14 1 -0.003075171 -0.003108209 0.002870641 15 1 -0.001905110 0.004641116 -0.001479879 16 1 -0.000039607 0.008012919 -0.006846562 ------------------------------------------------------------------- Cartesian Forces: Max 0.043600987 RMS 0.011315634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020533612 RMS 0.008422025 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 --- -0.17963 0.00628 0.01256 0.01780 0.01942 Eigenvalues --- 0.02504 0.03521 0.04375 0.05550 0.05711 Eigenvalues --- 0.05757 0.05892 0.06369 0.07473 0.07715 Eigenvalues --- 0.07735 0.07854 0.07935 0.08068 0.08330 Eigenvalues --- 0.08729 0.09872 0.12726 0.15348 0.15566 Eigenvalues --- 0.15664 0.17490 0.32714 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34483 0.34597 0.38554 0.39779 0.40447 Eigenvalues --- 0.40849 0.571691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19609 0.00102 0.00289 0.16794 -0.00769 R6 R7 R8 R9 R10 1 -0.53108 0.00266 0.00113 0.16795 0.00113 R11 R12 R13 R14 R15 1 0.00266 -0.19609 -0.00769 0.00289 0.00102 R16 A1 A2 A3 A4 1 0.59903 0.02207 0.02738 0.00459 0.03127 A5 A6 A7 A8 A9 1 -0.02571 -0.00473 0.10662 -0.01936 -0.02801 A10 A11 A12 A13 A14 1 0.00974 0.00416 -0.00434 0.10662 0.00416 A15 A16 A17 A18 A19 1 0.00973 -0.02801 -0.01936 -0.00434 0.03127 A20 A21 A22 A23 A24 1 -0.00473 -0.02571 0.02738 0.02207 0.00459 A25 A26 A27 A28 A29 1 -0.11168 0.00155 -0.01136 -0.11169 -0.01134 A30 D1 D2 D3 D4 1 0.00154 -0.11898 -0.12252 0.01725 0.01371 D5 D6 D7 D8 D9 1 -0.06644 -0.14147 -0.00350 -0.06539 -0.14041 D10 D11 D12 D13 D14 1 -0.00245 0.00000 -0.00265 -0.00249 0.00249 D15 D16 D17 D18 D19 1 -0.00016 0.00000 0.00265 0.00000 0.00016 D20 D21 D22 D23 D24 1 0.06645 0.06541 0.00350 0.00245 0.14146 D25 D26 D27 D28 D29 1 0.14042 -0.01724 0.11899 -0.01371 0.12252 D30 D31 D32 D33 D34 1 -0.05532 -0.05886 0.00000 0.00340 0.00152 D35 D36 D37 D38 D39 1 -0.00152 0.00188 0.00000 -0.00339 0.00000 D40 D41 D42 1 -0.00187 0.05532 0.05885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05504 -0.19609 -0.00654 -0.17963 2 R2 0.00454 0.00102 0.00000 0.00628 3 R3 0.00342 0.00289 -0.03041 0.01256 4 R4 -0.05292 0.16794 0.00000 0.01780 5 R5 0.00033 -0.00769 0.00000 0.01942 6 R6 0.57656 -0.53108 -0.01772 0.02504 7 R7 -0.00365 0.00266 0.00000 0.03521 8 R8 -0.00260 0.00113 0.00000 0.04375 9 R9 -0.05293 0.16795 0.01547 0.05550 10 R10 -0.00260 0.00113 0.00000 0.05711 11 R11 -0.00365 0.00266 -0.00586 0.05757 12 R12 0.05503 -0.19609 0.00000 0.05892 13 R13 0.00033 -0.00769 0.00065 0.06369 14 R14 0.00342 0.00289 0.00000 0.07473 15 R15 0.00454 0.00102 0.00360 0.07715 16 R16 -0.57595 0.59903 0.00000 0.07735 17 A1 -0.02688 0.02207 0.00833 0.07854 18 A2 -0.01745 0.02738 0.00000 0.07935 19 A3 -0.02335 0.00459 -0.00055 0.08068 20 A4 0.00106 0.03127 -0.00216 0.08330 21 A5 -0.00990 -0.02571 0.00598 0.08729 22 A6 0.00942 -0.00473 0.00000 0.09872 23 A7 -0.11303 0.10662 0.00000 0.12726 24 A8 0.02660 -0.01936 -0.01976 0.15348 25 A9 0.01524 -0.02801 0.00001 0.15566 26 A10 -0.03645 0.00974 0.00281 0.15664 27 A11 -0.00027 0.00416 0.00000 0.17490 28 A12 0.02161 -0.00434 0.00752 0.32714 29 A13 -0.11304 0.10662 0.00109 0.34435 30 A14 -0.00028 0.00416 0.00004 0.34436 31 A15 -0.03644 0.00973 0.00005 0.34436 32 A16 0.01524 -0.02801 -0.00273 0.34438 33 A17 0.02660 -0.01936 -0.00002 0.34441 34 A18 0.02161 -0.00434 -0.00003 0.34441 35 A19 0.00106 0.03127 -0.00036 0.34442 36 A20 0.00942 -0.00473 -0.00920 0.34483 37 A21 -0.00990 -0.02571 0.00000 0.34597 38 A22 -0.01746 0.02738 0.00000 0.38554 39 A23 -0.02688 0.02207 0.00672 0.39779 40 A24 -0.02335 0.00459 0.00000 0.40447 41 A25 0.10827 -0.11168 -0.00259 0.40849 42 A26 0.03954 0.00155 -0.06295 0.57169 43 A27 0.00597 -0.01136 0.000001000.00000 44 A28 0.10827 -0.11169 0.000001000.00000 45 A29 0.00596 -0.01134 0.000001000.00000 46 A30 0.03956 0.00154 0.000001000.00000 47 D1 0.17493 -0.11898 0.000001000.00000 48 D2 0.17075 -0.12252 0.000001000.00000 49 D3 -0.00008 0.01725 0.000001000.00000 50 D4 -0.00427 0.01371 0.000001000.00000 51 D5 0.05717 -0.06644 0.000001000.00000 52 D6 0.16679 -0.14147 0.000001000.00000 53 D7 -0.00637 -0.00350 0.000001000.00000 54 D8 0.05903 -0.06539 0.000001000.00000 55 D9 0.16865 -0.14041 0.000001000.00000 56 D10 -0.00451 -0.00245 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01166 -0.00265 0.000001000.00000 59 D13 -0.00140 -0.00249 0.000001000.00000 60 D14 0.00140 0.00249 0.000001000.00000 61 D15 -0.01027 -0.00016 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01166 0.00265 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01026 0.00016 0.000001000.00000 66 D20 -0.05716 0.06645 0.000001000.00000 67 D21 -0.05905 0.06541 0.000001000.00000 68 D22 0.00639 0.00350 0.000001000.00000 69 D23 0.00450 0.00245 0.000001000.00000 70 D24 -0.16676 0.14146 0.000001000.00000 71 D25 -0.16865 0.14042 0.000001000.00000 72 D26 0.00007 -0.01724 0.000001000.00000 73 D27 -0.17496 0.11899 0.000001000.00000 74 D28 0.00427 -0.01371 0.000001000.00000 75 D29 -0.17075 0.12252 0.000001000.00000 76 D30 0.06579 -0.05532 0.000001000.00000 77 D31 0.06161 -0.05886 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.01205 0.00340 0.000001000.00000 80 D34 -0.00318 0.00152 0.000001000.00000 81 D35 0.00317 -0.00152 0.000001000.00000 82 D36 -0.00887 0.00188 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01204 -0.00339 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00887 -0.00187 0.000001000.00000 87 D41 -0.06579 0.05532 0.000001000.00000 88 D42 -0.06159 0.05885 0.000001000.00000 RFO step: Lambda0=2.375621786D-04 Lambda=-3.68948917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.04509690 RMS(Int)= 0.00108536 Iteration 2 RMS(Cart)= 0.00151306 RMS(Int)= 0.00031883 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00031883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 -0.01478 0.00000 -0.00908 -0.00908 2.62071 R2 2.03591 -0.00372 0.00000 -0.00356 -0.00356 2.03234 R3 2.03806 -0.00338 0.00000 -0.00342 -0.00342 2.03465 R4 2.59416 -0.01441 0.00000 0.00428 0.00428 2.59844 R5 2.04176 -0.00789 0.00000 -0.00233 -0.00233 2.03943 R6 4.67885 0.01605 0.00000 -0.10873 -0.10880 4.57005 R7 2.03721 -0.00394 0.00000 -0.00394 -0.00394 2.03327 R8 2.03935 -0.00357 0.00000 -0.00388 -0.00388 2.03548 R9 2.59416 -0.01441 0.00000 0.00428 0.00428 2.59844 R10 2.03935 -0.00357 0.00000 -0.00388 -0.00388 2.03548 R11 2.03721 -0.00394 0.00000 -0.00394 -0.00394 2.03327 R12 2.62979 -0.01478 0.00000 -0.00908 -0.00908 2.62071 R13 2.04176 -0.00789 0.00000 -0.00233 -0.00233 2.03943 R14 2.03806 -0.00338 0.00000 -0.00342 -0.00342 2.03465 R15 2.03591 -0.00372 0.00000 -0.00356 -0.00356 2.03234 R16 4.56463 0.00582 0.00000 -0.07706 -0.07699 4.48764 A1 2.10965 -0.00141 0.00000 0.00231 0.00231 2.11196 A2 2.07335 -0.00073 0.00000 0.00201 0.00249 2.07583 A3 2.01494 0.00247 0.00000 0.00576 0.00499 2.01993 A4 2.12700 0.01024 0.00000 -0.00525 -0.00554 2.12145 A5 2.06409 -0.00597 0.00000 -0.00151 -0.00183 2.06226 A6 2.07172 -0.00583 0.00000 -0.00176 -0.00207 2.06966 A7 1.54472 0.01037 0.00000 0.04496 0.04510 1.58982 A8 2.11622 -0.00091 0.00000 0.00159 0.00162 2.11783 A9 2.08447 -0.00069 0.00000 -0.00126 -0.00061 2.08386 A10 1.75372 0.00101 0.00000 -0.01480 -0.01509 1.73862 A11 1.78981 -0.01561 0.00000 -0.05148 -0.05165 1.73816 A12 2.00447 0.00308 0.00000 0.00778 0.00694 2.01141 A13 1.54472 0.01037 0.00000 0.04496 0.04511 1.58983 A14 1.78981 -0.01561 0.00000 -0.05148 -0.05165 1.73816 A15 1.75373 0.00101 0.00000 -0.01480 -0.01509 1.73863 A16 2.08448 -0.00069 0.00000 -0.00127 -0.00061 2.08387 A17 2.11621 -0.00091 0.00000 0.00159 0.00162 2.11782 A18 2.00446 0.00308 0.00000 0.00778 0.00694 2.01141 A19 2.12699 0.01024 0.00000 -0.00525 -0.00554 2.12145 A20 2.07173 -0.00583 0.00000 -0.00176 -0.00207 2.06966 A21 2.06409 -0.00597 0.00000 -0.00151 -0.00183 2.06226 A22 2.07333 -0.00072 0.00000 0.00201 0.00249 2.07582 A23 2.10967 -0.00141 0.00000 0.00230 0.00231 2.11197 A24 2.01494 0.00247 0.00000 0.00576 0.00499 2.01993 A25 1.56680 0.01229 0.00000 0.03826 0.03860 1.60540 A26 1.73279 0.00164 0.00000 -0.01421 -0.01458 1.71821 A27 1.80415 -0.01528 0.00000 -0.04828 -0.04849 1.75566 A28 1.56679 0.01229 0.00000 0.03826 0.03860 1.60539 A29 1.80417 -0.01528 0.00000 -0.04828 -0.04850 1.75567 A30 1.73277 0.00164 0.00000 -0.01421 -0.01457 1.71819 D1 -2.92180 -0.01037 0.00000 -0.07002 -0.06992 -2.99172 D2 0.43822 -0.00126 0.00000 -0.02473 -0.02469 0.41353 D3 -0.23157 -0.00891 0.00000 -0.04339 -0.04340 -0.27497 D4 3.12846 0.00020 0.00000 0.00190 0.00183 3.13029 D5 -1.59173 0.02053 0.00000 0.07327 0.07324 -1.51849 D6 2.92235 0.01307 0.00000 0.06289 0.06283 2.98518 D7 0.21612 0.00840 0.00000 0.03957 0.03955 0.25567 D8 1.33051 0.01139 0.00000 0.02781 0.02785 1.35836 D9 -0.43860 0.00392 0.00000 0.01744 0.01744 -0.42116 D10 3.13836 -0.00075 0.00000 -0.00588 -0.00584 3.13252 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.09184 0.00027 0.00000 0.00454 0.00385 2.09569 D13 -2.12107 -0.00124 0.00000 -0.00944 -0.00936 -2.13043 D14 2.12109 0.00124 0.00000 0.00943 0.00936 2.13046 D15 -2.07026 0.00151 0.00000 0.01397 0.01321 -2.05704 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.09181 -0.00027 0.00000 -0.00454 -0.00385 -2.09567 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.07029 -0.00151 0.00000 -0.01397 -0.01322 2.05708 D20 1.59172 -0.02053 0.00000 -0.07327 -0.07324 1.51848 D21 -1.33051 -0.01139 0.00000 -0.02782 -0.02785 -1.35836 D22 -0.21612 -0.00840 0.00000 -0.03957 -0.03955 -0.25567 D23 -3.13835 0.00074 0.00000 0.00588 0.00584 -3.13251 D24 -2.92234 -0.01307 0.00000 -0.06290 -0.06284 -2.98517 D25 0.43862 -0.00392 0.00000 -0.01745 -0.01745 0.42117 D26 0.23157 0.00891 0.00000 0.04339 0.04340 0.27497 D27 2.92182 0.01037 0.00000 0.07001 0.06992 2.99174 D28 -3.12846 -0.00020 0.00000 -0.00190 -0.00183 -3.13029 D29 -0.43821 0.00126 0.00000 0.02472 0.02469 -0.41352 D30 1.60399 -0.01961 0.00000 -0.07689 -0.07680 1.52718 D31 -1.31918 -0.01050 0.00000 -0.03160 -0.03157 -1.35075 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.08761 -0.00059 0.00000 -0.00616 -0.00560 -2.09321 D34 2.11686 0.00104 0.00000 0.00822 0.00812 2.12499 D35 -2.11683 -0.00104 0.00000 -0.00823 -0.00812 -2.12495 D36 2.07874 -0.00162 0.00000 -0.01438 -0.01373 2.06501 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.08764 0.00059 0.00000 0.00616 0.00560 2.09325 D39 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.07869 0.00162 0.00000 0.01438 0.01372 -2.06497 D41 -1.60399 0.01961 0.00000 0.07689 0.07680 -1.52719 D42 1.31916 0.01050 0.00000 0.03160 0.03157 1.35073 Item Value Threshold Converged? Maximum Force 0.020534 0.000450 NO RMS Force 0.008422 0.000300 NO Maximum Displacement 0.141022 0.001800 NO RMS Displacement 0.045149 0.001200 NO Predicted change in Energy=-1.368963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049121 -0.478680 0.153813 2 6 0 0.028062 0.232068 1.342153 3 6 0 1.220608 0.394753 2.007047 4 6 0 0.904650 -1.696105 3.180495 5 6 0 -0.294729 -1.904041 2.540986 6 6 0 -0.359363 -2.531840 1.306093 7 1 0 -0.952774 -0.486660 -0.429268 8 1 0 -0.889701 0.446199 1.868060 9 1 0 -1.162865 -1.361456 2.882545 10 1 0 0.495863 -3.085481 0.957769 11 1 0 -1.304280 -2.812966 0.876284 12 1 0 0.857806 -0.690101 -0.386597 13 1 0 1.306500 1.061251 2.847340 14 1 0 2.144128 0.176696 1.497375 15 1 0 1.781296 -2.224420 2.844966 16 1 0 0.943563 -1.340393 4.195208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386821 0.000000 3 C 2.410306 1.375033 0.000000 4 C 3.398913 2.804596 2.418367 0.000000 5 C 2.791160 2.470699 2.804602 1.375035 0.000000 6 C 2.374756 2.791162 3.398911 2.410304 1.386821 7 H 1.075470 2.148614 3.381732 4.235938 3.356248 8 H 2.121466 1.079222 2.115507 3.087337 2.516038 9 H 3.076637 2.516035 3.087347 2.115510 1.079222 10 H 2.781863 3.372346 3.706517 2.652919 2.127772 11 H 2.747050 3.356249 4.235936 3.381737 2.148621 12 H 1.076689 2.127780 2.652935 3.706532 3.372348 13 H 3.385880 2.141853 1.075959 2.806330 3.383895 14 H 2.654246 2.122474 1.077128 2.806525 3.371442 15 H 3.693283 3.371440 2.806519 1.077128 2.122481 16 H 4.249806 3.383888 2.806338 1.075960 2.141849 6 7 8 9 10 6 C 0.000000 7 H 2.747067 0.000000 8 H 3.076651 2.480306 0.000000 9 H 2.121465 3.431838 2.090793 0.000000 10 H 1.076689 3.282726 3.901432 3.070570 0.000000 11 H 1.075470 2.690674 3.431859 2.480315 1.822476 12 H 2.781853 1.822474 3.070576 3.901425 2.770590 13 H 4.249806 4.270422 2.482051 3.459554 4.628498 14 H 3.693268 3.707128 3.068250 3.901386 3.694557 15 H 2.654253 4.606035 3.901381 3.068257 2.440343 16 H 3.385876 5.070576 3.459535 2.482049 3.704967 11 12 13 14 15 11 H 0.000000 12 H 3.282689 0.000000 13 H 5.070581 3.704984 0.000000 14 H 4.606013 2.440350 1.818369 0.000000 15 H 3.707138 3.694586 3.319800 2.777231 0.000000 16 H 4.270425 4.628517 2.777835 3.319823 1.818367 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 1.187382 1.207119 -0.203303 2 6 0 1.235349 -0.004536 0.469651 3 6 0 1.209180 -1.203089 -0.203774 4 6 0 -1.209187 -1.203082 -0.203764 5 6 0 -1.235350 -0.004522 0.469653 6 6 0 -1.187374 1.207124 -0.203313 7 1 0 1.345350 2.135731 0.315697 8 1 0 1.045398 -0.004946 1.532025 9 1 0 -1.045395 -0.004922 1.532026 10 1 0 -1.385293 1.223460 -1.261528 11 1 0 -1.345323 2.135750 0.315667 12 1 0 1.385297 1.223477 -1.261518 13 1 0 1.388908 -2.134454 0.304110 14 1 0 1.388611 -1.216867 -1.265762 15 1 0 -1.388620 -1.216878 -1.265752 16 1 0 -1.388927 -2.134437 0.304134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4755537 3.5620427 2.3274653 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 226.4164968646 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) = -231.571186479 A.U. after 12 cycles Convg = 0.5265D-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 -0.005547281 -0.006529670 0.014707286 2 6 0.018652649 0.021414725 -0.022732139 3 6 -0.010018766 -0.000747576 -0.000035793 4 6 -0.009513805 0.002603185 -0.001915076 5 6 0.010296470 -0.033886007 0.008303325 6 6 -0.002017532 0.016825163 0.001599479 7 1 0.000417712 -0.003214044 0.003790270 8 1 0.004376625 0.009216349 -0.006954497 9 1 0.001263772 -0.011385644 0.004608426 10 1 -0.001338366 0.002390236 -0.000807948 11 1 0.001609897 0.004676152 -0.000636905 12 1 -0.001934562 -0.001557732 0.001409148 13 1 -0.002501752 -0.006735332 0.002317277 14 1 -0.001919284 -0.001755181 0.001835096 15 1 -0.001225327 0.002841514 -0.000745750 16 1 -0.000600453 0.005843861 -0.004742200 ------------------------------------------------------------------- Cartesian Forces: Max 0.033886007 RMS 0.009051977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016125672 RMS 0.006400500 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 --- -0.17931 0.00618 0.01587 0.01742 0.01959 Eigenvalues --- 0.02605 0.03622 0.04563 0.05663 0.05769 Eigenvalues --- 0.05862 0.06044 0.06586 0.07577 0.07579 Eigenvalues --- 0.07674 0.07768 0.07839 0.07953 0.08499 Eigenvalues --- 0.08971 0.09567 0.13158 0.15124 0.15394 Eigenvalues --- 0.15490 0.17712 0.32671 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34485 0.34597 0.38543 0.39809 0.40420 Eigenvalues --- 0.40799 0.563991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19621 0.00108 0.00299 0.16702 -0.00770 R6 R7 R8 R9 R10 1 -0.52756 0.00272 0.00124 0.16702 0.00124 R11 R12 R13 R14 R15 1 0.00272 -0.19621 -0.00770 0.00299 0.00108 R16 A1 A2 A3 A4 1 0.60606 0.02155 0.02500 0.00358 0.03179 A5 A6 A7 A8 A9 1 -0.02531 -0.00500 0.10130 -0.01948 -0.02580 A10 A11 A12 A13 A14 1 0.01274 0.00654 -0.00373 0.10130 0.00655 A15 A16 A17 A18 A19 1 0.01273 -0.02579 -0.01948 -0.00373 0.03179 A20 A21 A22 A23 A24 1 -0.00499 -0.02531 0.02500 0.02155 0.00358 A25 A26 A27 A28 A29 1 -0.11212 0.00224 -0.00953 -0.11212 -0.00951 A30 D1 D2 D3 D4 1 0.00223 -0.11541 -0.12083 0.01954 0.01412 D5 D6 D7 D8 D9 1 -0.06768 -0.14329 -0.00494 -0.06517 -0.14079 D10 D11 D12 D13 D14 1 -0.00244 0.00000 -0.00466 -0.00318 0.00318 D15 D16 D17 D18 D19 1 -0.00148 0.00000 0.00467 0.00000 0.00148 D20 D21 D22 D23 D24 1 0.06768 0.06519 0.00494 0.00245 0.14329 D25 D26 D27 D28 D29 1 0.14080 -0.01953 0.11543 -0.01412 0.12083 D30 D31 D32 D33 D34 1 -0.05192 -0.05733 0.00000 0.00214 0.00029 D35 D36 D37 D38 D39 1 -0.00029 0.00185 0.00000 -0.00214 0.00000 D40 D41 D42 1 -0.00185 0.05191 0.05732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05478 -0.19621 -0.00506 -0.17931 2 R2 0.00440 0.00108 0.00000 0.00618 3 R3 0.00329 0.00299 -0.02487 0.01587 4 R4 -0.05345 0.16702 0.00000 0.01742 5 R5 0.00022 -0.00770 0.00000 0.01959 6 R6 0.57799 -0.52756 0.01860 0.02605 7 R7 -0.00378 0.00272 0.00000 0.03622 8 R8 -0.00272 0.00124 0.00000 0.04563 9 R9 -0.05345 0.16702 -0.00122 0.05663 10 R10 -0.00272 0.00124 0.00000 0.05769 11 R11 -0.00378 0.00272 -0.01533 0.05862 12 R12 0.05478 -0.19621 0.00000 0.06044 13 R13 0.00022 -0.00770 0.00068 0.06586 14 R14 0.00329 0.00299 0.00012 0.07577 15 R15 0.00440 0.00108 -0.00605 0.07579 16 R16 -0.57589 0.60606 0.00000 0.07674 17 A1 -0.02727 0.02155 0.00000 0.07768 18 A2 -0.01498 0.02500 0.00267 0.07839 19 A3 -0.02132 0.00358 -0.00059 0.07953 20 A4 0.00069 0.03179 -0.00122 0.08499 21 A5 -0.00966 -0.02531 0.00633 0.08971 22 A6 0.00948 -0.00500 0.00000 0.09567 23 A7 -0.11188 0.10130 0.00000 0.13158 24 A8 0.02744 -0.01948 -0.01418 0.15124 25 A9 0.01280 -0.02580 0.00000 0.15394 26 A10 -0.03691 0.01274 0.00171 0.15490 27 A11 -0.00082 0.00654 0.00000 0.17712 28 A12 0.02004 -0.00373 0.00564 0.32671 29 A13 -0.11188 0.10130 0.00048 0.34435 30 A14 -0.00083 0.00655 0.00000 0.34436 31 A15 -0.03690 0.01273 0.00002 0.34436 32 A16 0.01279 -0.02579 -0.00109 0.34440 33 A17 0.02744 -0.01948 -0.00001 0.34441 34 A18 0.02005 -0.00373 -0.00003 0.34441 35 A19 0.00070 0.03179 -0.00025 0.34442 36 A20 0.00948 -0.00499 -0.00600 0.34485 37 A21 -0.00966 -0.02531 0.00000 0.34597 38 A22 -0.01498 0.02500 0.00000 0.38543 39 A23 -0.02727 0.02155 0.00380 0.39809 40 A24 -0.02132 0.00358 0.00000 0.40420 41 A25 0.10819 -0.11212 -0.00252 0.40799 42 A26 0.03935 0.00224 0.04471 0.56399 43 A27 0.00528 -0.00953 0.000001000.00000 44 A28 0.10819 -0.11212 0.000001000.00000 45 A29 0.00527 -0.00951 0.000001000.00000 46 A30 0.03937 0.00223 0.000001000.00000 47 D1 0.17389 -0.11541 0.000001000.00000 48 D2 0.17027 -0.12083 0.000001000.00000 49 D3 -0.00118 0.01954 0.000001000.00000 50 D4 -0.00480 0.01412 0.000001000.00000 51 D5 0.05821 -0.06768 0.000001000.00000 52 D6 0.16781 -0.14329 0.000001000.00000 53 D7 -0.00580 -0.00494 0.000001000.00000 54 D8 0.05905 -0.06517 0.000001000.00000 55 D9 0.16864 -0.14079 0.000001000.00000 56 D10 -0.00496 -0.00244 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01011 -0.00466 0.000001000.00000 59 D13 0.00040 -0.00318 0.000001000.00000 60 D14 -0.00040 0.00318 0.000001000.00000 61 D15 -0.01051 -0.00148 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01011 0.00467 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01050 0.00148 0.000001000.00000 66 D20 -0.05821 0.06768 0.000001000.00000 67 D21 -0.05907 0.06519 0.000001000.00000 68 D22 0.00581 0.00494 0.000001000.00000 69 D23 0.00496 0.00245 0.000001000.00000 70 D24 -0.16778 0.14329 0.000001000.00000 71 D25 -0.16864 0.14080 0.000001000.00000 72 D26 0.00116 -0.01953 0.000001000.00000 73 D27 -0.17392 0.11543 0.000001000.00000 74 D28 0.00481 -0.01412 0.000001000.00000 75 D29 -0.17027 0.12083 0.000001000.00000 76 D30 0.06477 -0.05192 0.000001000.00000 77 D31 0.06115 -0.05733 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.01088 0.00214 0.000001000.00000 80 D34 -0.00138 0.00029 0.000001000.00000 81 D35 0.00137 -0.00029 0.000001000.00000 82 D36 -0.00951 0.00185 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01088 -0.00214 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00951 -0.00185 0.000001000.00000 87 D41 -0.06477 0.05191 0.000001000.00000 88 D42 -0.06113 0.05732 0.000001000.00000 RFO step: Lambda0=1.426569634D-04 Lambda=-2.85096865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04520502 RMS(Int)= 0.00108150 Iteration 2 RMS(Cart)= 0.00157819 RMS(Int)= 0.00025286 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00025286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62071 -0.01078 0.00000 -0.01043 -0.01043 2.61029 R2 2.03234 -0.00238 0.00000 -0.00256 -0.00256 2.02979 R3 2.03465 -0.00203 0.00000 -0.00194 -0.00194 2.03271 R4 2.59844 -0.01145 0.00000 0.00000 -0.00001 2.59843 R5 2.03943 -0.00528 0.00000 -0.00071 -0.00071 2.03872 R6 4.57005 0.00900 0.00000 -0.11977 -0.11984 4.45021 R7 2.03327 -0.00256 0.00000 -0.00300 -0.00300 2.03027 R8 2.03548 -0.00216 0.00000 -0.00236 -0.00236 2.03312 R9 2.59844 -0.01146 0.00000 0.00000 -0.00001 2.59843 R10 2.03548 -0.00216 0.00000 -0.00236 -0.00236 2.03312 R11 2.03327 -0.00256 0.00000 -0.00300 -0.00300 2.03027 R12 2.62071 -0.01078 0.00000 -0.01043 -0.01043 2.61029 R13 2.03943 -0.00528 0.00000 -0.00071 -0.00071 2.03872 R14 2.03465 -0.00203 0.00000 -0.00194 -0.00194 2.03271 R15 2.03234 -0.00238 0.00000 -0.00256 -0.00256 2.02979 R16 4.48764 0.00267 0.00000 -0.08201 -0.08194 4.40570 A1 2.11196 -0.00122 0.00000 -0.00062 -0.00077 2.11120 A2 2.07583 -0.00013 0.00000 0.00274 0.00327 2.07910 A3 2.01993 0.00150 0.00000 0.00318 0.00271 2.02264 A4 2.12145 0.00720 0.00000 -0.00571 -0.00594 2.11551 A5 2.06226 -0.00422 0.00000 -0.00045 -0.00072 2.06154 A6 2.06966 -0.00445 0.00000 -0.00309 -0.00333 2.06633 A7 1.58982 0.00801 0.00000 0.04638 0.04640 1.63622 A8 2.11783 -0.00095 0.00000 -0.00236 -0.00247 2.11537 A9 2.08386 -0.00021 0.00000 -0.00088 -0.00021 2.08365 A10 1.73862 0.00113 0.00000 -0.00850 -0.00861 1.73002 A11 1.73816 -0.01195 0.00000 -0.04884 -0.04892 1.68924 A12 2.01141 0.00206 0.00000 0.00662 0.00607 2.01748 A13 1.58983 0.00801 0.00000 0.04638 0.04640 1.63623 A14 1.73816 -0.01195 0.00000 -0.04884 -0.04892 1.68924 A15 1.73863 0.00113 0.00000 -0.00850 -0.00861 1.73002 A16 2.08387 -0.00021 0.00000 -0.00088 -0.00021 2.08365 A17 2.11782 -0.00095 0.00000 -0.00236 -0.00246 2.11536 A18 2.01141 0.00206 0.00000 0.00662 0.00607 2.01748 A19 2.12145 0.00720 0.00000 -0.00571 -0.00594 2.11551 A20 2.06966 -0.00445 0.00000 -0.00309 -0.00333 2.06633 A21 2.06226 -0.00422 0.00000 -0.00045 -0.00072 2.06154 A22 2.07582 -0.00013 0.00000 0.00275 0.00327 2.07909 A23 2.11197 -0.00122 0.00000 -0.00062 -0.00077 2.11121 A24 2.01993 0.00150 0.00000 0.00318 0.00271 2.02264 A25 1.60540 0.00921 0.00000 0.03893 0.03908 1.64448 A26 1.71821 0.00177 0.00000 -0.00487 -0.00509 1.71312 A27 1.75566 -0.01182 0.00000 -0.04861 -0.04872 1.70695 A28 1.60539 0.00921 0.00000 0.03893 0.03908 1.64448 A29 1.75567 -0.01182 0.00000 -0.04862 -0.04872 1.70695 A30 1.71819 0.00177 0.00000 -0.00487 -0.00509 1.71311 D1 -2.99172 -0.00794 0.00000 -0.05986 -0.05982 -3.05154 D2 0.41353 -0.00085 0.00000 -0.01934 -0.01930 0.39423 D3 -0.27497 -0.00718 0.00000 -0.04489 -0.04493 -0.31990 D4 3.13029 -0.00010 0.00000 -0.00438 -0.00441 3.12587 D5 -1.51849 0.01613 0.00000 0.07400 0.07398 -1.44451 D6 2.98518 0.00991 0.00000 0.05532 0.05530 3.04048 D7 0.25567 0.00692 0.00000 0.04430 0.04429 0.29996 D8 1.35836 0.00906 0.00000 0.03370 0.03374 1.39210 D9 -0.42116 0.00285 0.00000 0.01502 0.01506 -0.40610 D10 3.13252 -0.00014 0.00000 0.00400 0.00405 3.13657 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.09569 0.00000 0.00000 0.00282 0.00216 2.09786 D13 -2.13043 -0.00087 0.00000 -0.00632 -0.00644 -2.13687 D14 2.13046 0.00087 0.00000 0.00632 0.00644 2.13689 D15 -2.05704 0.00088 0.00000 0.00914 0.00860 -2.04844 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.09567 0.00000 0.00000 -0.00282 -0.00216 -2.09783 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.05708 -0.00088 0.00000 -0.00914 -0.00860 2.04847 D20 1.51848 -0.01613 0.00000 -0.07400 -0.07398 1.44450 D21 -1.35836 -0.00906 0.00000 -0.03370 -0.03374 -1.39210 D22 -0.25567 -0.00692 0.00000 -0.04430 -0.04429 -0.29997 D23 -3.13251 0.00014 0.00000 -0.00400 -0.00405 -3.13657 D24 -2.98517 -0.00991 0.00000 -0.05533 -0.05531 -3.04048 D25 0.42117 -0.00285 0.00000 -0.01503 -0.01507 0.40610 D26 0.27497 0.00718 0.00000 0.04489 0.04493 0.31990 D27 2.99174 0.00793 0.00000 0.05985 0.05981 3.05155 D28 -3.13029 0.00010 0.00000 0.00437 0.00441 -3.12588 D29 -0.41352 0.00085 0.00000 0.01933 0.01930 -0.39423 D30 1.52718 -0.01553 0.00000 -0.07814 -0.07807 1.44912 D31 -1.35075 -0.00845 0.00000 -0.03762 -0.03755 -1.38830 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.09321 -0.00030 0.00000 -0.00482 -0.00428 -2.09749 D34 2.12499 0.00079 0.00000 0.00635 0.00647 2.13145 D35 -2.12495 -0.00079 0.00000 -0.00636 -0.00647 -2.13142 D36 2.06501 -0.00109 0.00000 -0.01118 -0.01075 2.05426 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.09325 0.00030 0.00000 0.00482 0.00428 2.09752 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.06497 0.00109 0.00000 0.01117 0.01074 -2.05422 D41 -1.52719 0.01553 0.00000 0.07814 0.07807 -1.44912 D42 1.35073 0.00845 0.00000 0.03762 0.03755 1.38829 Item Value Threshold Converged? Maximum Force 0.016126 0.000450 NO RMS Force 0.006400 0.000300 NO Maximum Displacement 0.146113 0.001800 NO RMS Displacement 0.045208 0.001200 NO Predicted change in Energy=-1.089335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052392 -0.494198 0.169963 2 6 0 0.031760 0.258861 1.324875 3 6 0 1.212879 0.366841 2.020579 4 6 0 0.905205 -1.669190 3.163256 5 6 0 -0.299401 -1.932635 2.554793 6 6 0 -0.356969 -2.509869 1.301203 7 1 0 -0.953141 -0.510134 -0.414949 8 1 0 -0.885560 0.523518 1.827253 9 1 0 -1.181506 -1.434902 2.926353 10 1 0 0.508547 -3.022979 0.920875 11 1 0 -1.297518 -2.789252 0.864122 12 1 0 0.851262 -0.754854 -0.352069 13 1 0 1.303086 1.024385 2.865430 14 1 0 2.136694 0.102641 1.536553 15 1 0 1.795810 -2.153215 2.802618 16 1 0 0.950889 -1.306194 4.173415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381304 0.000000 3 C 2.401474 1.375029 0.000000 4 C 3.355205 2.803557 2.354952 0.000000 5 C 2.795984 2.534763 2.803563 1.375030 0.000000 6 C 2.331394 2.795985 3.355203 2.401472 1.381304 7 H 1.074117 2.142049 3.375282 4.195285 3.357120 8 H 2.115780 1.078844 2.113142 3.130449 2.627848 9 H 3.123700 2.627846 3.130460 2.113144 1.078844 10 H 2.696897 3.340811 3.632674 2.649218 2.123987 11 H 2.701753 3.357122 4.195284 3.375284 2.142054 12 H 1.075663 2.123993 2.649231 3.632690 3.340815 13 H 3.377714 2.139067 1.074372 2.739043 3.377636 14 H 2.648751 2.121311 1.075880 2.702242 3.333725 15 H 3.619262 3.333723 2.702236 1.075880 2.121316 16 H 4.206368 3.377629 2.739049 1.074372 2.139063 6 7 8 9 10 6 C 0.000000 7 H 2.701766 0.000000 8 H 3.123711 2.469914 0.000000 9 H 2.115780 3.474427 2.265173 0.000000 10 H 1.075663 3.199274 3.916976 3.065976 0.000000 11 H 1.074117 2.636096 3.474446 2.469923 1.822010 12 H 2.696889 1.822009 3.065980 3.916971 2.623401 13 H 4.206369 4.266872 2.473631 3.496426 4.560016 14 H 3.619248 3.705528 3.065235 3.912292 3.577629 15 H 2.648756 4.539735 3.912286 3.065240 2.440183 16 H 3.377711 5.031117 3.496408 2.473628 3.704327 11 12 13 14 15 11 H 0.000000 12 H 3.199243 0.000000 13 H 5.031123 3.704341 0.000000 14 H 4.539716 2.440190 1.819458 0.000000 15 H 3.705535 3.577658 3.216188 2.609216 0.000000 16 H 4.266874 4.560034 2.695638 3.216207 1.819457 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 1.165700 1.201586 -0.202029 2 6 0 1.267380 -0.002106 0.467887 3 6 0 1.177473 -1.199859 -0.201448 4 6 0 -1.177479 -1.199853 -0.201438 5 6 0 -1.267382 -0.002094 0.467889 6 6 0 -1.165693 1.201590 -0.202039 7 1 0 1.318058 2.133505 0.309870 8 1 0 1.132588 -0.001230 1.538277 9 1 0 -1.132586 -0.001208 1.538278 10 1 0 -1.311697 1.221661 -1.267558 11 1 0 -1.318038 2.133521 0.309842 12 1 0 1.311704 1.221678 -1.267547 13 1 0 1.347812 -2.133257 0.302563 14 1 0 1.304604 -1.218501 -1.269627 15 1 0 -1.304612 -1.218511 -1.269617 16 1 0 -1.347826 -2.133243 0.302585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4967401 3.6118969 2.3545750 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 227.2309420012 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) = -231.582139676 A.U. after 12 cycles Convg = 0.4800D-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 -0.006066320 -0.006800944 0.010944308 2 6 0.015011827 0.014508127 -0.017066904 3 6 -0.007773224 -0.003435569 0.003718875 4 6 -0.006261022 0.006576638 -0.001899213 5 6 0.009058316 -0.024891635 0.005044606 6 6 -0.002934953 0.013919444 -0.000684805 7 1 0.000086681 -0.002094499 0.002307020 8 1 0.003635338 0.007563143 -0.005687892 9 1 0.001081727 -0.009337197 0.003797342 10 1 -0.001153127 0.001097384 -0.000525924 11 1 0.000849229 0.002952420 -0.000524703 12 1 -0.001427942 -0.000723257 0.000496871 13 1 -0.001713347 -0.004208468 0.001689853 14 1 -0.001073028 -0.000310370 0.001073599 15 1 -0.000830689 0.001296375 0.000171093 16 1 -0.000489468 0.003888407 -0.002854125 ------------------------------------------------------------------- Cartesian Forces: Max 0.024891635 RMS 0.006943814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012325785 RMS 0.004655908 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 --- -0.17924 0.00609 0.01491 0.01688 0.01974 Eigenvalues --- 0.02656 0.03732 0.04774 0.05561 0.05785 Eigenvalues --- 0.06090 0.06161 0.06708 0.07414 0.07432 Eigenvalues --- 0.07751 0.07779 0.07860 0.07913 0.08712 Eigenvalues --- 0.09132 0.09253 0.13668 0.15062 0.15223 Eigenvalues --- 0.15318 0.17961 0.32602 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34487 0.34597 0.38535 0.39794 0.40399 Eigenvalues --- 0.40777 0.560231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19572 0.00112 0.00299 0.16693 -0.00781 R6 R7 R8 R9 R10 1 -0.52909 0.00277 0.00124 0.16693 0.00124 R11 R12 R13 R14 R15 1 0.00277 -0.19572 -0.00781 0.00299 0.00112 R16 A1 A2 A3 A4 1 0.60891 0.02204 0.02302 0.00303 0.03190 A5 A6 A7 A8 A9 1 -0.02505 -0.00509 0.09799 -0.02001 -0.02424 A10 A11 A12 A13 A14 1 0.01524 0.00701 -0.00335 0.09799 0.00702 A15 A16 A17 A18 A19 1 0.01523 -0.02423 -0.02001 -0.00336 0.03189 A20 A21 A22 A23 A24 1 -0.00508 -0.02505 0.02302 0.02204 0.00303 A25 A26 A27 A28 A29 1 -0.11125 0.00187 -0.00920 -0.11125 -0.00919 A30 D1 D2 D3 D4 1 0.00186 -0.11463 -0.11999 0.01991 0.01455 D5 D6 D7 D8 D9 1 -0.06582 -0.14217 -0.00455 -0.06380 -0.14014 D10 D11 D12 D13 D14 1 -0.00253 0.00000 -0.00641 -0.00488 0.00488 D15 D16 D17 D18 D19 1 -0.00153 0.00000 0.00641 0.00000 0.00153 D20 D21 D22 D23 D24 1 0.06583 0.06381 0.00455 0.00253 0.14216 D25 D26 D27 D28 D29 1 0.14015 -0.01990 0.11465 -0.01455 0.12000 D30 D31 D32 D33 D34 1 -0.05132 -0.05667 0.00000 0.00038 -0.00104 D35 D36 D37 D38 D39 1 0.00105 0.00143 0.00000 -0.00037 0.00000 D40 D41 D42 1 -0.00142 0.05131 0.05667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 -0.19572 -0.00289 -0.17924 2 R2 0.00422 0.00112 0.00000 0.00609 3 R3 0.00312 0.00299 -0.02157 0.01491 4 R4 -0.05386 0.16693 0.00000 0.01688 5 R5 0.00009 -0.00781 0.00000 0.01974 6 R6 0.57848 -0.52909 0.01444 0.02656 7 R7 -0.00395 0.00277 0.00000 0.03732 8 R8 -0.00288 0.00124 0.00000 0.04774 9 R9 -0.05386 0.16693 -0.00010 0.05561 10 R10 -0.00288 0.00124 0.00000 0.05785 11 R11 -0.00395 0.00277 -0.01187 0.06090 12 R12 0.05443 -0.19572 0.00000 0.06161 13 R13 0.00009 -0.00781 0.00039 0.06708 14 R14 0.00312 0.00299 -0.00002 0.07414 15 R15 0.00422 0.00112 0.00552 0.07432 16 R16 -0.57689 0.60891 0.00000 0.07751 17 A1 -0.02865 0.02204 0.00000 0.07779 18 A2 -0.01281 0.02302 0.00061 0.07860 19 A3 -0.01969 0.00303 -0.00028 0.07913 20 A4 0.00028 0.03190 -0.00059 0.08712 21 A5 -0.00938 -0.02505 0.00479 0.09132 22 A6 0.00937 -0.00509 0.00000 0.09253 23 A7 -0.11060 0.09799 0.00000 0.13668 24 A8 0.02919 -0.02001 -0.00922 0.15062 25 A9 0.01101 -0.02424 0.00000 0.15223 26 A10 -0.03787 0.01524 0.00220 0.15318 27 A11 -0.00176 0.00701 0.00000 0.17961 28 A12 0.01890 -0.00335 0.00481 0.32602 29 A13 -0.11061 0.09799 0.00031 0.34435 30 A14 -0.00177 0.00702 0.00000 0.34436 31 A15 -0.03785 0.01523 0.00001 0.34436 32 A16 0.01101 -0.02423 -0.00087 0.34439 33 A17 0.02919 -0.02001 -0.00001 0.34441 34 A18 0.01890 -0.00336 -0.00002 0.34441 35 A19 0.00029 0.03189 -0.00020 0.34442 36 A20 0.00937 -0.00508 -0.00353 0.34487 37 A21 -0.00938 -0.02505 0.00000 0.34597 38 A22 -0.01282 0.02302 0.00000 0.38535 39 A23 -0.02865 0.02204 0.00340 0.39794 40 A24 -0.01968 0.00303 0.00000 0.40399 41 A25 0.10886 -0.11125 0.00131 0.40777 42 A26 0.03915 0.00187 0.02984 0.56023 43 A27 0.00393 -0.00920 0.000001000.00000 44 A28 0.10885 -0.11125 0.000001000.00000 45 A29 0.00391 -0.00919 0.000001000.00000 46 A30 0.03917 0.00186 0.000001000.00000 47 D1 0.17192 -0.11463 0.000001000.00000 48 D2 0.16932 -0.11999 0.000001000.00000 49 D3 -0.00273 0.01991 0.000001000.00000 50 D4 -0.00533 0.01455 0.000001000.00000 51 D5 0.05980 -0.06582 0.000001000.00000 52 D6 0.16914 -0.14217 0.000001000.00000 53 D7 -0.00493 -0.00455 0.000001000.00000 54 D8 0.05922 -0.06380 0.000001000.00000 55 D9 0.16857 -0.14014 0.000001000.00000 56 D10 -0.00550 -0.00253 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00851 -0.00641 0.000001000.00000 59 D13 0.00243 -0.00488 0.000001000.00000 60 D14 -0.00243 0.00488 0.000001000.00000 61 D15 -0.01093 -0.00153 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00850 0.00641 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01093 0.00153 0.000001000.00000 66 D20 -0.05979 0.06583 0.000001000.00000 67 D21 -0.05924 0.06381 0.000001000.00000 68 D22 0.00495 0.00455 0.000001000.00000 69 D23 0.00550 0.00253 0.000001000.00000 70 D24 -0.16912 0.14216 0.000001000.00000 71 D25 -0.16857 0.14015 0.000001000.00000 72 D26 0.00272 -0.01990 0.000001000.00000 73 D27 -0.17194 0.11465 0.000001000.00000 74 D28 0.00533 -0.01455 0.000001000.00000 75 D29 -0.16932 0.12000 0.000001000.00000 76 D30 0.06290 -0.05132 0.000001000.00000 77 D31 0.06030 -0.05667 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.00946 0.00038 0.000001000.00000 80 D34 0.00101 -0.00104 0.000001000.00000 81 D35 -0.00102 0.00105 0.000001000.00000 82 D36 -0.01047 0.00143 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00946 -0.00037 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01047 -0.00142 0.000001000.00000 87 D41 -0.06290 0.05131 0.000001000.00000 88 D42 -0.06028 0.05667 0.000001000.00000 RFO step: Lambda0=4.669076990D-05 Lambda=-2.15292566D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.04382208 RMS(Int)= 0.00102318 Iteration 2 RMS(Cart)= 0.00154150 RMS(Int)= 0.00020746 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00020746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00573 0.00000 -0.00344 -0.00343 2.60685 R2 2.02979 -0.00130 0.00000 -0.00115 -0.00115 2.02864 R3 2.03271 -0.00127 0.00000 -0.00133 -0.00133 2.03138 R4 2.59843 -0.00614 0.00000 0.00460 0.00460 2.60302 R5 2.03872 -0.00388 0.00000 -0.00085 -0.00085 2.03787 R6 4.45021 0.00419 0.00000 -0.12486 -0.12492 4.32530 R7 2.03027 -0.00139 0.00000 -0.00144 -0.00144 2.02882 R8 2.03312 -0.00133 0.00000 -0.00161 -0.00161 2.03151 R9 2.59843 -0.00614 0.00000 0.00460 0.00459 2.60302 R10 2.03312 -0.00133 0.00000 -0.00161 -0.00161 2.03151 R11 2.03027 -0.00139 0.00000 -0.00144 -0.00144 2.02882 R12 2.61029 -0.00573 0.00000 -0.00344 -0.00343 2.60685 R13 2.03872 -0.00388 0.00000 -0.00085 -0.00085 2.03787 R14 2.03271 -0.00127 0.00000 -0.00133 -0.00133 2.03138 R15 2.02979 -0.00130 0.00000 -0.00115 -0.00115 2.02864 R16 4.40570 0.00101 0.00000 -0.09100 -0.09094 4.31476 A1 2.11120 -0.00090 0.00000 -0.00045 -0.00073 2.11047 A2 2.07910 0.00009 0.00000 0.00166 0.00217 2.08127 A3 2.02264 0.00077 0.00000 -0.00037 -0.00059 2.02205 A4 2.11551 0.00581 0.00000 -0.00168 -0.00188 2.11363 A5 2.06154 -0.00341 0.00000 -0.00199 -0.00214 2.05940 A6 2.06633 -0.00361 0.00000 -0.00461 -0.00472 2.06161 A7 1.63622 0.00601 0.00000 0.04486 0.04458 1.68080 A8 2.11537 -0.00075 0.00000 -0.00230 -0.00253 2.11284 A9 2.08365 -0.00002 0.00000 -0.00121 -0.00066 2.08299 A10 1.73002 0.00133 0.00000 -0.00206 -0.00202 1.72799 A11 1.68924 -0.00865 0.00000 -0.04157 -0.04155 1.64769 A12 2.01748 0.00113 0.00000 0.00216 0.00187 2.01934 A13 1.63623 0.00601 0.00000 0.04486 0.04458 1.68081 A14 1.68924 -0.00865 0.00000 -0.04157 -0.04155 1.64769 A15 1.73002 0.00132 0.00000 -0.00206 -0.00203 1.72800 A16 2.08365 -0.00002 0.00000 -0.00122 -0.00066 2.08300 A17 2.11536 -0.00075 0.00000 -0.00229 -0.00253 2.11283 A18 2.01748 0.00113 0.00000 0.00216 0.00187 2.01934 A19 2.11551 0.00581 0.00000 -0.00168 -0.00188 2.11363 A20 2.06633 -0.00361 0.00000 -0.00461 -0.00472 2.06161 A21 2.06154 -0.00341 0.00000 -0.00199 -0.00214 2.05940 A22 2.07909 0.00010 0.00000 0.00166 0.00217 2.08126 A23 2.11121 -0.00090 0.00000 -0.00045 -0.00073 2.11048 A24 2.02264 0.00077 0.00000 -0.00037 -0.00059 2.02205 A25 1.64448 0.00660 0.00000 0.03839 0.03820 1.68268 A26 1.71312 0.00188 0.00000 0.00259 0.00251 1.71563 A27 1.70695 -0.00876 0.00000 -0.04490 -0.04487 1.66207 A28 1.64448 0.00660 0.00000 0.03839 0.03820 1.68268 A29 1.70695 -0.00876 0.00000 -0.04490 -0.04487 1.66208 A30 1.71311 0.00188 0.00000 0.00259 0.00251 1.71562 D1 -3.05154 -0.00583 0.00000 -0.04926 -0.04929 -3.10083 D2 0.39423 -0.00067 0.00000 -0.01765 -0.01763 0.37660 D3 -0.31990 -0.00574 0.00000 -0.04701 -0.04704 -0.36694 D4 3.12587 -0.00058 0.00000 -0.01540 -0.01538 3.11049 D5 -1.44451 0.01233 0.00000 0.07275 0.07284 -1.37167 D6 3.04048 0.00708 0.00000 0.04711 0.04718 3.08766 D7 0.29996 0.00580 0.00000 0.05050 0.05052 0.35047 D8 1.39210 0.00719 0.00000 0.04150 0.04158 1.43367 D9 -0.40610 0.00195 0.00000 0.01586 0.01591 -0.39019 D10 3.13657 0.00066 0.00000 0.01926 0.01925 -3.12737 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.09786 -0.00022 0.00000 0.00062 0.00007 2.09793 D13 -2.13687 -0.00086 0.00000 -0.00767 -0.00793 -2.14480 D14 2.13689 0.00086 0.00000 0.00767 0.00793 2.14482 D15 -2.04844 0.00064 0.00000 0.00829 0.00800 -2.04045 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.09783 0.00022 0.00000 -0.00062 -0.00007 -2.09790 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.04847 -0.00064 0.00000 -0.00829 -0.00800 2.04047 D20 1.44450 -0.01233 0.00000 -0.07275 -0.07284 1.37166 D21 -1.39210 -0.00719 0.00000 -0.04150 -0.04158 -1.43368 D22 -0.29997 -0.00580 0.00000 -0.05050 -0.05052 -0.35048 D23 -3.13657 -0.00066 0.00000 -0.01926 -0.01925 3.12737 D24 -3.04048 -0.00708 0.00000 -0.04711 -0.04718 -3.08766 D25 0.40610 -0.00195 0.00000 -0.01586 -0.01591 0.39019 D26 0.31990 0.00574 0.00000 0.04700 0.04704 0.36694 D27 3.05155 0.00583 0.00000 0.04925 0.04929 3.10084 D28 -3.12588 0.00058 0.00000 0.01540 0.01538 -3.11050 D29 -0.39423 0.00067 0.00000 0.01765 0.01763 -0.37660 D30 1.44912 -0.01203 0.00000 -0.07640 -0.07642 1.37269 D31 -1.38830 -0.00687 0.00000 -0.04479 -0.04476 -1.43306 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.09749 0.00002 0.00000 -0.00202 -0.00152 -2.09901 D34 2.13145 0.00083 0.00000 0.00827 0.00855 2.14000 D35 -2.13142 -0.00083 0.00000 -0.00827 -0.00855 -2.13997 D36 2.05426 -0.00082 0.00000 -0.01029 -0.01007 2.04420 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.09752 -0.00002 0.00000 0.00201 0.00152 2.09904 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D40 -2.05422 0.00081 0.00000 0.01028 0.01006 -2.04416 D41 -1.44912 0.01203 0.00000 0.07640 0.07642 -1.37270 D42 1.38829 0.00687 0.00000 0.04479 0.04476 1.43305 Item Value Threshold Converged? Maximum Force 0.012326 0.000450 NO RMS Force 0.004656 0.000300 NO Maximum Displacement 0.147334 0.001800 NO RMS Displacement 0.043756 0.001200 NO Predicted change in Energy=-8.298706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058372 -0.513286 0.183928 2 6 0 0.039851 0.280709 1.307720 3 6 0 1.206430 0.339268 2.037831 4 6 0 0.907392 -1.639611 3.148433 5 6 0 -0.298697 -1.959671 2.565073 6 6 0 -0.356664 -2.487352 1.291818 7 1 0 -0.956406 -0.528373 -0.404062 8 1 0 -0.873811 0.600569 1.782949 9 1 0 -1.193181 -1.512868 2.969048 10 1 0 0.514944 -2.963313 0.880362 11 1 0 -1.295172 -2.770352 0.854170 12 1 0 0.838829 -0.819820 -0.322632 13 1 0 1.298300 0.994360 2.883435 14 1 0 2.130738 0.037689 1.579149 15 1 0 1.810129 -2.083983 2.769904 16 1 0 0.955334 -1.275143 4.157144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379488 0.000000 3 C 2.400735 1.377460 0.000000 4 C 3.315056 2.797943 2.288848 0.000000 5 C 2.796361 2.591303 2.797948 1.377461 0.000000 6 C 2.283272 2.796362 3.315053 2.400733 1.379487 7 H 1.073510 2.139471 3.375425 4.162789 3.361094 8 H 2.112459 1.078392 2.112024 3.171063 2.738120 9 H 3.169203 2.738119 3.171073 2.112025 1.078392 10 H 2.610812 3.306362 3.567202 2.655249 2.123102 11 H 2.659558 3.361097 4.162788 3.375427 2.139475 12 H 1.074958 2.123106 2.655259 3.567218 3.306367 13 H 3.376522 2.139129 1.073608 2.675974 3.373137 14 H 2.653756 2.122391 1.075028 2.602414 3.296005 15 H 3.556073 3.296004 2.602409 1.075027 2.122395 16 H 4.170668 3.373130 2.675979 1.073608 2.139126 6 7 8 9 10 6 C 0.000000 7 H 2.659567 0.000000 8 H 3.169212 2.462589 0.000000 9 H 2.112459 3.521813 2.444472 0.000000 10 H 1.074958 3.121466 3.929957 3.063347 0.000000 11 H 1.073510 2.593142 3.521830 2.462596 1.820561 12 H 2.610807 1.820560 3.063350 3.929954 2.479245 13 H 4.170668 4.267323 2.466619 3.535675 4.504345 14 H 3.556059 3.712682 3.063606 3.922305 3.479239 15 H 2.653759 4.488619 3.922300 3.063609 2.453792 16 H 3.376519 5.001701 3.535657 2.466617 3.712298 11 12 13 14 15 11 H 0.000000 12 H 3.121442 0.000000 13 H 5.001707 3.712308 0.000000 14 H 4.488603 2.453798 1.819158 0.000000 15 H 3.712686 3.479269 3.122668 2.454013 0.000000 16 H 4.267325 4.504363 2.624996 3.122685 1.819157 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 1.141641 1.200520 -0.199045 2 6 0 1.295651 -0.000572 0.461744 3 6 0 1.144420 -1.200213 -0.198096 4 6 0 -1.144428 -1.200206 -0.198087 5 6 0 -1.295653 -0.000559 0.461745 6 6 0 -1.141632 1.200526 -0.199055 7 1 0 1.296581 2.133437 0.308974 8 1 0 1.222236 0.000549 1.537634 9 1 0 -1.222236 0.000571 1.537635 10 1 0 -1.239617 1.227552 -1.269197 11 1 0 -1.296561 2.133453 0.308948 12 1 0 1.239629 1.227564 -1.269186 13 1 0 1.312491 -2.133854 0.304595 14 1 0 1.227001 -1.226201 -1.269632 15 1 0 -1.227012 -1.226207 -1.269622 16 1 0 -1.312506 -2.133840 0.304615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5032213 3.6714908 2.3772641 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 227.9240067306 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) = -231.590402348 A.U. after 12 cycles Convg = 0.4206D-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 -0.005380920 -0.005255841 0.009196565 2 6 0.012435342 0.009440736 -0.013211229 3 6 -0.007112932 -0.005369262 0.004773589 4 6 -0.005052361 0.008269539 -0.002880245 5 6 0.008203363 -0.018566319 0.002506721 6 6 -0.002843729 0.011533334 -0.000226149 7 1 -0.000024028 -0.001088109 0.001434046 8 1 0.003059435 0.006111726 -0.004696212 9 1 0.000979016 -0.007656652 0.003031108 10 1 -0.000960801 -0.000036889 -0.000060407 11 1 0.000404281 0.001746980 -0.000156572 12 1 -0.000927024 0.000185081 -0.000184308 13 1 -0.001195123 -0.002268226 0.000903566 14 1 -0.000437643 0.001003157 0.000235589 15 1 -0.000619790 -0.000200335 0.000910501 16 1 -0.000527086 0.002151080 -0.001576565 ------------------------------------------------------------------- Cartesian Forces: Max 0.018566319 RMS 0.005564917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009209227 RMS 0.003431440 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 --- -0.17934 0.00603 0.01604 0.01625 0.01985 Eigenvalues --- 0.02633 0.03827 0.04973 0.05438 0.05801 Eigenvalues --- 0.06232 0.06440 0.06718 0.07171 0.07230 Eigenvalues --- 0.07827 0.07901 0.07911 0.07968 0.08952 Eigenvalues --- 0.08962 0.09273 0.14199 0.15018 0.15089 Eigenvalues --- 0.15191 0.18251 0.32533 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34489 0.34597 0.38514 0.39768 0.40399 Eigenvalues --- 0.40719 0.557981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19542 0.00113 0.00299 0.16666 -0.00784 R6 R7 R8 R9 R10 1 -0.53574 0.00277 0.00123 0.16666 0.00123 R11 R12 R13 R14 R15 1 0.00277 -0.19542 -0.00785 0.00299 0.00113 R16 A1 A2 A3 A4 1 0.60815 0.02310 0.02165 0.00282 0.03129 A5 A6 A7 A8 A9 1 -0.02480 -0.00489 0.09644 -0.02124 -0.02341 A10 A11 A12 A13 A14 1 0.01755 0.00596 -0.00326 0.09644 0.00596 A15 A16 A17 A18 A19 1 0.01754 -0.02341 -0.02124 -0.00326 0.03128 A20 A21 A22 A23 A24 1 -0.00488 -0.02480 0.02165 0.02310 0.00282 A25 A26 A27 A28 A29 1 -0.10897 0.00117 -0.01014 -0.10898 -0.01013 A30 D1 D2 D3 D4 1 0.00116 -0.11549 -0.11957 0.01851 0.01443 D5 D6 D7 D8 D9 1 -0.06097 -0.13900 -0.00219 -0.06058 -0.13861 D10 D11 D12 D13 D14 1 -0.00180 0.00000 -0.00800 -0.00712 0.00712 D15 D16 D17 D18 D19 1 -0.00087 0.00000 0.00800 0.00000 0.00087 D20 D21 D22 D23 D24 1 0.06098 0.06059 0.00218 0.00180 0.13900 D25 D26 D27 D28 D29 1 0.13861 -0.01850 0.11550 -0.01443 0.11957 D30 D31 D32 D33 D34 1 -0.05276 -0.05684 0.00000 -0.00154 -0.00251 D35 D36 D37 D38 D39 1 0.00252 0.00097 0.00000 0.00155 0.00000 D40 D41 D42 1 -0.00097 0.05276 0.05683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 -0.19542 -0.00073 -0.17934 2 R2 0.00407 0.00113 0.00000 0.00603 3 R3 0.00299 0.00299 -0.01724 0.01604 4 R4 -0.05409 0.16666 0.00000 0.01625 5 R5 -0.00001 -0.00784 0.00000 0.01985 6 R6 0.57859 -0.53574 0.01073 0.02633 7 R7 -0.00410 0.00277 0.00000 0.03827 8 R8 -0.00301 0.00123 0.00000 0.04973 9 R9 -0.05409 0.16666 -0.00002 0.05438 10 R10 -0.00301 0.00123 0.00000 0.05801 11 R11 -0.00410 0.00277 0.00000 0.06232 12 R12 0.05403 -0.19542 -0.00837 0.06440 13 R13 -0.00001 -0.00785 0.00236 0.06718 14 R14 0.00299 0.00299 -0.00001 0.07171 15 R15 0.00407 0.00113 0.00468 0.07230 16 R16 -0.57883 0.60815 0.00000 0.07827 17 A1 -0.03090 0.02310 -0.00005 0.07901 18 A2 -0.01114 0.02165 0.00000 0.07911 19 A3 -0.01857 0.00282 -0.00124 0.07968 20 A4 -0.00007 0.03129 0.00017 0.08952 21 A5 -0.00897 -0.02480 0.00000 0.08962 22 A6 0.00899 -0.00489 0.00326 0.09273 23 A7 -0.10930 0.09644 0.00000 0.14199 24 A8 0.03166 -0.02124 0.00583 0.15018 25 A9 0.01005 -0.02341 0.00000 0.15089 26 A10 -0.03899 0.01755 0.00296 0.15191 27 A11 -0.00256 0.00596 0.00000 0.18251 28 A12 0.01823 -0.00326 0.00337 0.32533 29 A13 -0.10930 0.09644 0.00012 0.34435 30 A14 -0.00256 0.00596 0.00000 0.34436 31 A15 -0.03897 0.01754 0.00001 0.34436 32 A16 0.01004 -0.02341 -0.00049 0.34439 33 A17 0.03166 -0.02124 -0.00001 0.34441 34 A18 0.01823 -0.00326 -0.00001 0.34441 35 A19 -0.00006 0.03128 -0.00013 0.34442 36 A20 0.00899 -0.00488 -0.00205 0.34489 37 A21 -0.00897 -0.02480 0.00000 0.34597 38 A22 -0.01114 0.02165 0.00000 0.38514 39 A23 -0.03090 0.02310 0.00241 0.39768 40 A24 -0.01857 0.00282 0.00000 0.40399 41 A25 0.10961 -0.10897 0.00097 0.40719 42 A26 0.03924 0.00117 0.02118 0.55798 43 A27 0.00230 -0.01014 0.000001000.00000 44 A28 0.10961 -0.10898 0.000001000.00000 45 A29 0.00229 -0.01013 0.000001000.00000 46 A30 0.03926 0.00116 0.000001000.00000 47 D1 0.16969 -0.11549 0.000001000.00000 48 D2 0.16818 -0.11957 0.000001000.00000 49 D3 -0.00438 0.01851 0.000001000.00000 50 D4 -0.00590 0.01443 0.000001000.00000 51 D5 0.06084 -0.06097 0.000001000.00000 52 D6 0.17012 -0.13900 0.000001000.00000 53 D7 -0.00415 -0.00219 0.000001000.00000 54 D8 0.05901 -0.06058 0.000001000.00000 55 D9 0.16829 -0.13861 0.000001000.00000 56 D10 -0.00598 -0.00180 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00699 -0.00800 0.000001000.00000 59 D13 0.00466 -0.00712 0.000001000.00000 60 D14 -0.00466 0.00712 0.000001000.00000 61 D15 -0.01165 -0.00087 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00698 0.00800 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01164 0.00087 0.000001000.00000 66 D20 -0.06084 0.06098 0.000001000.00000 67 D21 -0.05903 0.06059 0.000001000.00000 68 D22 0.00417 0.00218 0.000001000.00000 69 D23 0.00598 0.00180 0.000001000.00000 70 D24 -0.17010 0.13900 0.000001000.00000 71 D25 -0.16829 0.13861 0.000001000.00000 72 D26 0.00437 -0.01850 0.000001000.00000 73 D27 -0.16972 0.11550 0.000001000.00000 74 D28 0.00590 -0.01443 0.000001000.00000 75 D29 -0.16818 0.11957 0.000001000.00000 76 D30 0.06032 -0.05276 0.000001000.00000 77 D31 0.05881 -0.05684 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.00785 -0.00154 0.000001000.00000 80 D34 0.00375 -0.00251 0.000001000.00000 81 D35 -0.00376 0.00252 0.000001000.00000 82 D36 -0.01160 0.00097 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00785 0.00155 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01160 -0.00097 0.000001000.00000 87 D41 -0.06032 0.05276 0.000001000.00000 88 D42 -0.05879 0.05683 0.000001000.00000 RFO step: Lambda0=2.995411427D-06 Lambda=-1.48388225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04044213 RMS(Int)= 0.00098632 Iteration 2 RMS(Cart)= 0.00149814 RMS(Int)= 0.00018790 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00018789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60685 -0.00438 0.00000 -0.00264 -0.00263 2.60422 R2 2.02864 -0.00075 0.00000 -0.00066 -0.00066 2.02798 R3 2.03138 -0.00074 0.00000 -0.00086 -0.00086 2.03052 R4 2.60302 -0.00433 0.00000 0.00256 0.00256 2.60558 R5 2.03787 -0.00285 0.00000 -0.00050 -0.00050 2.03737 R6 4.32530 0.00203 0.00000 -0.11750 -0.11754 4.20775 R7 2.02882 -0.00077 0.00000 -0.00080 -0.00080 2.02803 R8 2.03151 -0.00076 0.00000 -0.00100 -0.00100 2.03051 R9 2.60302 -0.00433 0.00000 0.00256 0.00256 2.60558 R10 2.03151 -0.00076 0.00000 -0.00100 -0.00100 2.03051 R11 2.02882 -0.00077 0.00000 -0.00080 -0.00080 2.02803 R12 2.60685 -0.00438 0.00000 -0.00264 -0.00263 2.60422 R13 2.03787 -0.00285 0.00000 -0.00050 -0.00050 2.03737 R14 2.03138 -0.00074 0.00000 -0.00086 -0.00086 2.03052 R15 2.02864 -0.00075 0.00000 -0.00066 -0.00066 2.02798 R16 4.31476 0.00116 0.00000 -0.09293 -0.09289 4.22187 A1 2.11047 -0.00079 0.00000 -0.00243 -0.00289 2.10758 A2 2.08127 0.00010 0.00000 -0.00034 0.00007 2.08135 A3 2.02205 0.00042 0.00000 -0.00222 -0.00225 2.01979 A4 2.11363 0.00387 0.00000 -0.00544 -0.00562 2.10801 A5 2.05940 -0.00236 0.00000 -0.00019 -0.00031 2.05909 A6 2.06161 -0.00247 0.00000 -0.00247 -0.00255 2.05906 A7 1.68080 0.00443 0.00000 0.04334 0.04308 1.72388 A8 2.11284 -0.00074 0.00000 -0.00425 -0.00468 2.10816 A9 2.08299 -0.00004 0.00000 -0.00274 -0.00242 2.08057 A10 1.72799 0.00150 0.00000 0.00437 0.00442 1.73241 A11 1.64769 -0.00574 0.00000 -0.02967 -0.02957 1.61812 A12 2.01934 0.00060 0.00000 -0.00089 -0.00099 2.01835 A13 1.68081 0.00443 0.00000 0.04334 0.04308 1.72389 A14 1.64769 -0.00574 0.00000 -0.02966 -0.02957 1.61812 A15 1.72800 0.00150 0.00000 0.00437 0.00442 1.73241 A16 2.08300 -0.00004 0.00000 -0.00275 -0.00242 2.08057 A17 2.11283 -0.00074 0.00000 -0.00425 -0.00468 2.10815 A18 2.01934 0.00060 0.00000 -0.00089 -0.00099 2.01835 A19 2.11363 0.00387 0.00000 -0.00544 -0.00562 2.10801 A20 2.06161 -0.00247 0.00000 -0.00247 -0.00255 2.05906 A21 2.05940 -0.00236 0.00000 -0.00019 -0.00031 2.05910 A22 2.08126 0.00010 0.00000 -0.00033 0.00008 2.08134 A23 2.11048 -0.00079 0.00000 -0.00243 -0.00289 2.10758 A24 2.02205 0.00042 0.00000 -0.00222 -0.00225 2.01980 A25 1.68268 0.00460 0.00000 0.03876 0.03855 1.72122 A26 1.71563 0.00189 0.00000 0.00893 0.00888 1.72451 A27 1.66207 -0.00607 0.00000 -0.03707 -0.03698 1.62509 A28 1.68268 0.00460 0.00000 0.03876 0.03855 1.72122 A29 1.66208 -0.00607 0.00000 -0.03707 -0.03699 1.62509 A30 1.71562 0.00189 0.00000 0.00894 0.00888 1.72451 D1 -3.10083 -0.00411 0.00000 -0.04009 -0.04014 -3.14098 D2 0.37660 -0.00041 0.00000 -0.01252 -0.01253 0.36407 D3 -0.36694 -0.00477 0.00000 -0.05458 -0.05460 -0.42154 D4 3.11049 -0.00107 0.00000 -0.02701 -0.02698 3.08351 D5 -1.37167 0.00921 0.00000 0.07254 0.07260 -1.29907 D6 3.08766 0.00473 0.00000 0.04025 0.04034 3.12800 D7 0.35047 0.00511 0.00000 0.06284 0.06283 0.41330 D8 1.43367 0.00552 0.00000 0.04535 0.04540 1.47907 D9 -0.39019 0.00105 0.00000 0.01307 0.01314 -0.37704 D10 -3.12737 0.00143 0.00000 0.03566 0.03563 -3.09174 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.09793 -0.00036 0.00000 -0.00127 -0.00166 2.09627 D13 -2.14480 -0.00073 0.00000 -0.00788 -0.00825 -2.15306 D14 2.14482 0.00073 0.00000 0.00788 0.00825 2.15307 D15 -2.04045 0.00038 0.00000 0.00661 0.00660 -2.03385 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.09790 0.00036 0.00000 0.00126 0.00165 -2.09625 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.04047 -0.00038 0.00000 -0.00662 -0.00660 2.03387 D20 1.37166 -0.00921 0.00000 -0.07253 -0.07260 1.29906 D21 -1.43368 -0.00552 0.00000 -0.04536 -0.04540 -1.47908 D22 -0.35048 -0.00511 0.00000 -0.06284 -0.06283 -0.41331 D23 3.12737 -0.00143 0.00000 -0.03566 -0.03563 3.09174 D24 -3.08766 -0.00473 0.00000 -0.04025 -0.04034 -3.12801 D25 0.39019 -0.00105 0.00000 -0.01308 -0.01315 0.37704 D26 0.36694 0.00477 0.00000 0.05457 0.05459 0.42153 D27 3.10084 0.00411 0.00000 0.04008 0.04014 3.14098 D28 -3.11050 0.00107 0.00000 0.02701 0.02698 -3.08352 D29 -0.37660 0.00041 0.00000 0.01251 0.01252 -0.36408 D30 1.37269 -0.00912 0.00000 -0.07508 -0.07509 1.29760 D31 -1.43306 -0.00542 0.00000 -0.04751 -0.04747 -1.48053 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.09901 0.00022 0.00000 0.00049 0.00092 -2.09809 D34 2.14000 0.00073 0.00000 0.00900 0.00943 2.14943 D35 -2.13997 -0.00073 0.00000 -0.00901 -0.00943 -2.14940 D36 2.04420 -0.00051 0.00000 -0.00851 -0.00851 2.03569 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D38 2.09904 -0.00022 0.00000 -0.00050 -0.00093 2.09811 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D40 -2.04416 0.00051 0.00000 0.00850 0.00850 -2.03566 D41 -1.37270 0.00912 0.00000 0.07508 0.07509 -1.29761 D42 1.43305 0.00542 0.00000 0.04751 0.04748 1.48052 Item Value Threshold Converged? Maximum Force 0.009209 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.154583 0.001800 NO RMS Displacement 0.040362 0.001200 NO Predicted change in Energy=-6.043534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063956 -0.532295 0.199204 2 6 0 0.049994 0.301725 1.290337 3 6 0 1.198650 0.312962 2.052958 4 6 0 0.907739 -1.612141 3.133379 5 6 0 -0.295851 -1.986948 2.574794 6 6 0 -0.355827 -2.463863 1.283244 7 1 0 -0.957947 -0.540310 -0.394415 8 1 0 -0.856628 0.678326 1.735951 9 1 0 -1.200107 -1.594670 3.011601 10 1 0 0.519432 -2.908629 0.846590 11 1 0 -1.292744 -2.756002 0.849067 12 1 0 0.826532 -0.876234 -0.294051 13 1 0 1.292356 0.971288 2.895307 14 1 0 2.122937 -0.014486 1.613616 15 1 0 1.818751 -2.027479 2.743374 16 1 0 0.956313 -1.252420 4.143314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378095 0.000000 3 C 2.396880 1.378813 0.000000 4 C 3.274086 2.792027 2.226648 0.000000 5 C 2.795213 2.647161 2.792030 1.378814 0.000000 6 C 2.234119 2.795213 3.274082 2.396879 1.378095 7 H 1.073158 2.136202 3.371738 4.132183 3.368580 8 H 2.110811 1.078129 2.111433 3.211236 2.849880 9 H 3.213885 2.849880 3.211244 2.111434 1.078129 10 H 2.531089 3.274700 3.506467 2.657267 2.121525 11 H 2.622425 3.368584 4.132183 3.371740 2.136205 12 H 1.074506 2.121528 2.657275 3.506484 3.274705 13 H 3.371842 2.137220 1.073185 2.622731 3.372877 14 H 2.655407 2.121696 1.074501 2.517714 3.265732 15 H 3.500423 3.265733 2.517710 1.074500 2.121698 16 H 4.137092 3.372870 2.622734 1.073185 2.137218 6 7 8 9 10 6 C 0.000000 7 H 2.622431 0.000000 8 H 3.213891 2.456380 0.000000 9 H 2.110811 3.573690 2.629025 0.000000 10 H 1.074506 3.054779 3.943444 3.061140 0.000000 11 H 1.073158 2.562738 3.573705 2.456386 1.818594 12 H 2.531086 1.818593 3.061142 3.943444 2.350745 13 H 4.137091 4.262754 2.459282 3.579111 4.455156 14 H 3.500409 3.714906 3.061497 3.936237 3.396413 15 H 2.655410 4.446060 3.936234 3.061498 2.462204 16 H 3.371840 4.976191 3.579096 2.459279 3.715142 11 12 13 14 15 11 H 0.000000 12 H 3.054763 0.000000 13 H 4.976197 3.715150 0.000000 14 H 4.446046 2.462208 1.817787 0.000000 15 H 3.714909 3.396442 3.048407 2.328309 0.000000 16 H 4.262755 4.455172 2.572027 3.048419 1.817786 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 -1.117065 -1.198285 -0.195058 2 6 0 -1.323580 -0.000139 0.453743 3 6 0 -1.113318 1.198592 -0.194301 4 6 0 1.113330 1.198583 -0.194293 5 6 0 1.323581 -0.000154 0.453743 6 6 0 1.117053 -1.198293 -0.195067 7 1 0 -1.281379 -2.131050 0.309539 8 1 0 -1.314512 -0.000628 1.531834 9 1 0 1.314513 -0.000651 1.531834 10 1 0 1.175364 -1.231541 -1.267474 11 1 0 1.281358 -2.131067 0.309518 12 1 0 -1.175381 -1.231548 -1.267464 13 1 0 -1.286004 2.131700 0.306913 14 1 0 -1.164147 1.230635 -1.267120 15 1 0 1.164162 1.230637 -1.267112 16 1 0 1.286023 2.131685 0.306931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5242860 3.7236078 2.3980503 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 228.6637957293 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) = -231.596377653 A.U. after 14 cycles Convg = 0.1530D-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 -0.004930808 -0.003389554 0.006249134 2 6 0.009090390 0.004946650 -0.009479506 3 6 -0.005238275 -0.005135764 0.005646983 4 6 -0.003183413 0.008463331 -0.001984803 5 6 0.006460810 -0.012455311 0.000286702 6 6 -0.003204342 0.008034835 -0.000162648 7 1 -0.000094059 -0.000501454 0.000637897 8 1 0.002694332 0.004684088 -0.003927298 9 1 0.001046328 -0.006222390 0.002193708 10 1 -0.000885831 -0.000970551 0.000363617 11 1 0.000103218 0.000804580 -0.000094737 12 1 -0.000590033 0.000985855 -0.000733925 13 1 -0.000560538 -0.000864797 0.000414075 14 1 0.000038232 0.001982753 -0.000326884 15 1 -0.000452653 -0.001264527 0.001495246 16 1 -0.000293358 0.000902260 -0.000577563 ------------------------------------------------------------------- Cartesian Forces: Max 0.012455311 RMS 0.004132907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006304341 RMS 0.002363621 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 --- -0.17940 0.00596 0.01556 0.01601 0.01997 Eigenvalues --- 0.02674 0.03931 0.05124 0.05287 0.05892 Eigenvalues --- 0.06291 0.06580 0.06805 0.06918 0.07073 Eigenvalues --- 0.07902 0.07988 0.08037 0.08056 0.08731 Eigenvalues --- 0.09233 0.09439 0.14760 0.14959 0.14963 Eigenvalues --- 0.15160 0.18528 0.32461 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34490 0.34597 0.38509 0.39744 0.40407 Eigenvalues --- 0.40708 0.555901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19490 0.00114 0.00298 0.16652 -0.00784 R6 R7 R8 R9 R10 1 -0.54622 0.00277 0.00121 0.16652 0.00121 R11 R12 R13 R14 R15 1 0.00277 -0.19490 -0.00784 0.00298 0.00114 R16 A1 A2 A3 A4 1 0.60373 0.02482 0.02106 0.00294 0.03031 A5 A6 A7 A8 A9 1 -0.02452 -0.00465 0.09637 -0.02335 -0.02364 A10 A11 A12 A13 A14 1 0.01989 0.00448 -0.00395 0.09637 0.00448 A15 A16 A17 A18 A19 1 0.01988 -0.02364 -0.02335 -0.00395 0.03031 A20 A21 A22 A23 A24 1 -0.00464 -0.02452 0.02106 0.02482 0.00294 A25 A26 A27 A28 A29 1 -0.10572 0.00081 -0.01213 -0.10573 -0.01212 A30 D1 D2 D3 D4 1 0.00080 -0.11720 -0.11942 0.01509 0.01286 D5 D6 D7 D8 D9 1 -0.05418 -0.13463 0.00203 -0.05596 -0.13642 D10 D11 D12 D13 D14 1 0.00024 0.00000 -0.00934 -0.00978 0.00978 D15 D16 D17 D18 D19 1 0.00044 0.00000 0.00934 0.00000 -0.00044 D20 D21 D22 D23 D24 1 0.05418 0.05598 -0.00203 -0.00024 0.13463 D25 D26 D27 D28 D29 1 0.13642 -0.01508 0.11721 -0.01286 0.11943 D30 D31 D32 D33 D34 1 -0.05639 -0.05861 0.00000 -0.00305 -0.00373 D35 D36 D37 D38 D39 1 0.00374 0.00069 0.00000 0.00305 0.00000 D40 D41 D42 1 -0.00068 0.05638 0.05860 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05370 -0.19490 0.00114 -0.17940 2 R2 0.00398 0.00114 0.00000 0.00596 3 R3 0.00291 0.00298 0.00000 0.01556 4 R4 -0.05410 0.16652 -0.01230 0.01601 5 R5 -0.00007 -0.00784 0.00000 0.01997 6 R6 0.57843 -0.54622 0.00735 0.02674 7 R7 -0.00419 0.00277 0.00000 0.03931 8 R8 -0.00310 0.00121 0.00000 0.05124 9 R9 -0.05411 0.16652 0.00008 0.05287 10 R10 -0.00310 0.00121 0.00000 0.05892 11 R11 -0.00419 0.00277 0.00000 0.06291 12 R12 0.05370 -0.19490 -0.00201 0.06580 13 R13 -0.00007 -0.00784 -0.00297 0.06805 14 R14 0.00291 0.00298 0.00000 0.06918 15 R15 0.00398 0.00114 0.00465 0.07073 16 R16 -0.58073 0.60373 0.00000 0.07902 17 A1 -0.03412 0.02482 0.00014 0.07988 18 A2 -0.01042 0.02106 0.00000 0.08037 19 A3 -0.01821 0.00294 -0.00162 0.08056 20 A4 -0.00027 0.03031 0.00000 0.08731 21 A5 -0.00854 -0.02452 -0.00007 0.09233 22 A6 0.00850 -0.00465 0.00213 0.09439 23 A7 -0.10846 0.09637 0.00000 0.14760 24 A8 0.03499 -0.02335 0.00002 0.14959 25 A9 0.01033 -0.02364 0.00186 0.14963 26 A10 -0.03991 0.01989 0.00313 0.15160 27 A11 -0.00321 0.00448 0.00000 0.18528 28 A12 0.01831 -0.00395 0.00309 0.32461 29 A13 -0.10847 0.09637 0.00007 0.34435 30 A14 -0.00321 0.00448 0.00000 0.34436 31 A15 -0.03989 0.01988 0.00000 0.34436 32 A16 0.01032 -0.02364 -0.00042 0.34439 33 A17 0.03499 -0.02335 -0.00001 0.34441 34 A18 0.01832 -0.00395 -0.00001 0.34441 35 A19 -0.00026 0.03031 -0.00019 0.34442 36 A20 0.00850 -0.00464 -0.00103 0.34490 37 A21 -0.00854 -0.02452 0.00000 0.34597 38 A22 -0.01043 0.02106 0.00000 0.38509 39 A23 -0.03412 0.02482 0.00277 0.39744 40 A24 -0.01820 0.00294 0.00000 0.40407 41 A25 0.11029 -0.10572 0.00279 0.40708 42 A26 0.03950 0.00081 0.01427 0.55590 43 A27 0.00118 -0.01213 0.000001000.00000 44 A28 0.11029 -0.10573 0.000001000.00000 45 A29 0.00117 -0.01212 0.000001000.00000 46 A30 0.03952 0.00080 0.000001000.00000 47 D1 0.16775 -0.11720 0.000001000.00000 48 D2 0.16698 -0.11942 0.000001000.00000 49 D3 -0.00563 0.01509 0.000001000.00000 50 D4 -0.00639 0.01286 0.000001000.00000 51 D5 0.06150 -0.05418 0.000001000.00000 52 D6 0.17036 -0.13463 0.000001000.00000 53 D7 -0.00345 0.00203 0.000001000.00000 54 D8 0.05882 -0.05596 0.000001000.00000 55 D9 0.16769 -0.13642 0.000001000.00000 56 D10 -0.00613 0.00024 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00575 -0.00934 0.000001000.00000 59 D13 0.00695 -0.00978 0.000001000.00000 60 D14 -0.00695 0.00978 0.000001000.00000 61 D15 -0.01270 0.00044 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00575 0.00934 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01269 -0.00044 0.000001000.00000 66 D20 -0.06150 0.05418 0.000001000.00000 67 D21 -0.05884 0.05598 0.000001000.00000 68 D22 0.00347 -0.00203 0.000001000.00000 69 D23 0.00613 -0.00024 0.000001000.00000 70 D24 -0.17034 0.13463 0.000001000.00000 71 D25 -0.16769 0.13642 0.000001000.00000 72 D26 0.00561 -0.01508 0.000001000.00000 73 D27 -0.16777 0.11721 0.000001000.00000 74 D28 0.00640 -0.01286 0.000001000.00000 75 D29 -0.16699 0.11943 0.000001000.00000 76 D30 0.05824 -0.05639 0.000001000.00000 77 D31 0.05747 -0.05861 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.00625 -0.00305 0.000001000.00000 80 D34 0.00663 -0.00373 0.000001000.00000 81 D35 -0.00664 0.00374 0.000001000.00000 82 D36 -0.01289 0.00069 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00625 0.00305 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01289 -0.00068 0.000001000.00000 87 D41 -0.05824 0.05638 0.000001000.00000 88 D42 -0.05745 0.05860 0.000001000.00000 RFO step: Lambda0=7.300906720D-06 Lambda=-8.68065316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.03512772 RMS(Int)= 0.00086331 Iteration 2 RMS(Cart)= 0.00129188 RMS(Int)= 0.00019545 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00019545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60422 -0.00236 0.00000 0.00211 0.00212 2.60634 R2 2.02798 -0.00027 0.00000 0.00016 0.00016 2.02813 R3 2.03052 -0.00047 0.00000 -0.00084 -0.00084 2.02968 R4 2.60558 -0.00148 0.00000 0.00501 0.00501 2.61059 R5 2.03737 -0.00225 0.00000 -0.00082 -0.00082 2.03655 R6 4.20775 0.00121 0.00000 -0.10482 -0.10485 4.10291 R7 2.02803 -0.00025 0.00000 0.00016 0.00016 2.02819 R8 2.03051 -0.00044 0.00000 -0.00076 -0.00076 2.02975 R9 2.60558 -0.00148 0.00000 0.00501 0.00501 2.61059 R10 2.03051 -0.00044 0.00000 -0.00076 -0.00076 2.02975 R11 2.02803 -0.00025 0.00000 0.00016 0.00016 2.02819 R12 2.60422 -0.00236 0.00000 0.00211 0.00212 2.60634 R13 2.03737 -0.00225 0.00000 -0.00082 -0.00082 2.03655 R14 2.03052 -0.00047 0.00000 -0.00084 -0.00084 2.02968 R15 2.02798 -0.00027 0.00000 0.00016 0.00016 2.02813 R16 4.22187 0.00192 0.00000 -0.09466 -0.09463 4.12724 A1 2.10758 -0.00055 0.00000 -0.00301 -0.00356 2.10402 A2 2.08135 -0.00001 0.00000 -0.00299 -0.00281 2.07854 A3 2.01979 0.00012 0.00000 -0.00513 -0.00515 2.01465 A4 2.10801 0.00362 0.00000 -0.00161 -0.00181 2.10620 A5 2.05909 -0.00213 0.00000 -0.00155 -0.00155 2.05755 A6 2.05906 -0.00209 0.00000 -0.00274 -0.00273 2.05634 A7 1.72388 0.00278 0.00000 0.03776 0.03733 1.76121 A8 2.10816 -0.00058 0.00000 -0.00482 -0.00533 2.10283 A9 2.08057 -0.00015 0.00000 -0.00457 -0.00459 2.07598 A10 1.73241 0.00150 0.00000 0.00874 0.00889 1.74130 A11 1.61812 -0.00308 0.00000 -0.01331 -0.01314 1.60498 A12 2.01835 0.00017 0.00000 -0.00503 -0.00515 2.01320 A13 1.72389 0.00278 0.00000 0.03776 0.03733 1.76121 A14 1.61812 -0.00308 0.00000 -0.01331 -0.01314 1.60498 A15 1.73241 0.00150 0.00000 0.00873 0.00889 1.74130 A16 2.08057 -0.00015 0.00000 -0.00457 -0.00459 2.07598 A17 2.10815 -0.00058 0.00000 -0.00482 -0.00533 2.10283 A18 2.01835 0.00017 0.00000 -0.00503 -0.00515 2.01320 A19 2.10801 0.00362 0.00000 -0.00161 -0.00181 2.10619 A20 2.05906 -0.00209 0.00000 -0.00274 -0.00273 2.05634 A21 2.05910 -0.00213 0.00000 -0.00155 -0.00155 2.05755 A22 2.08134 -0.00001 0.00000 -0.00298 -0.00280 2.07854 A23 2.10758 -0.00055 0.00000 -0.00301 -0.00356 2.10402 A24 2.01980 0.00012 0.00000 -0.00513 -0.00515 2.01465 A25 1.72122 0.00269 0.00000 0.03597 0.03555 1.75678 A26 1.72451 0.00172 0.00000 0.01296 0.01301 1.73752 A27 1.62509 -0.00351 0.00000 -0.02368 -0.02351 1.60158 A28 1.72122 0.00269 0.00000 0.03597 0.03555 1.75678 A29 1.62509 -0.00351 0.00000 -0.02368 -0.02351 1.60158 A30 1.72451 0.00172 0.00000 0.01296 0.01302 1.73752 D1 -3.14098 -0.00263 0.00000 -0.03044 -0.03059 3.11161 D2 0.36407 -0.00033 0.00000 -0.01180 -0.01186 0.35221 D3 -0.42154 -0.00378 0.00000 -0.06164 -0.06163 -0.48317 D4 3.08351 -0.00147 0.00000 -0.04301 -0.04290 3.04061 D5 -1.29907 0.00626 0.00000 0.06793 0.06806 -1.23101 D6 3.12800 0.00279 0.00000 0.03381 0.03400 -3.12119 D7 0.41330 0.00425 0.00000 0.07344 0.07339 0.48669 D8 1.47907 0.00395 0.00000 0.04953 0.04958 1.52865 D9 -0.37704 0.00048 0.00000 0.01541 0.01552 -0.36153 D10 -3.09174 0.00194 0.00000 0.05504 0.05491 -3.03684 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.09627 -0.00039 0.00000 -0.00197 -0.00215 2.09412 D13 -2.15306 -0.00065 0.00000 -0.00867 -0.00900 -2.16206 D14 2.15307 0.00065 0.00000 0.00867 0.00899 2.16207 D15 -2.03385 0.00026 0.00000 0.00671 0.00684 -2.02700 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.09625 0.00039 0.00000 0.00196 0.00215 -2.09410 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.03387 -0.00026 0.00000 -0.00671 -0.00685 2.02702 D20 1.29906 -0.00626 0.00000 -0.06793 -0.06806 1.23100 D21 -1.47908 -0.00395 0.00000 -0.04953 -0.04958 -1.52866 D22 -0.41331 -0.00425 0.00000 -0.07344 -0.07339 -0.48669 D23 3.09174 -0.00194 0.00000 -0.05504 -0.05491 3.03683 D24 -3.12801 -0.00279 0.00000 -0.03381 -0.03400 3.12118 D25 0.37704 -0.00048 0.00000 -0.01541 -0.01552 0.36152 D26 0.42153 0.00378 0.00000 0.06164 0.06163 0.48316 D27 3.14098 0.00263 0.00000 0.03044 0.03059 -3.11162 D28 -3.08352 0.00147 0.00000 0.04301 0.04290 -3.04062 D29 -0.36408 0.00033 0.00000 0.01180 0.01186 -0.35221 D30 1.29760 -0.00630 0.00000 -0.06888 -0.06898 1.22862 D31 -1.48053 -0.00400 0.00000 -0.05024 -0.05025 -1.53078 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -2.09809 0.00033 0.00000 0.00252 0.00282 -2.09527 D34 2.14943 0.00067 0.00000 0.01071 0.01115 2.16058 D35 -2.14940 -0.00067 0.00000 -0.01072 -0.01115 -2.16056 D36 2.03569 -0.00034 0.00000 -0.00820 -0.00834 2.02735 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 2.09811 -0.00033 0.00000 -0.00252 -0.00282 2.09529 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 -2.03566 0.00034 0.00000 0.00819 0.00833 -2.02733 D41 -1.29761 0.00630 0.00000 0.06888 0.06898 -1.22863 D42 1.48052 0.00400 0.00000 0.05025 0.05026 1.53078 Item Value Threshold Converged? Maximum Force 0.006304 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.152989 0.001800 NO RMS Displacement 0.035025 0.001200 NO Predicted change in Energy=-3.843925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071796 -0.552613 0.212493 2 6 0 0.062720 0.317734 1.273922 3 6 0 1.192304 0.290698 2.068752 4 6 0 0.908643 -1.586437 3.122251 5 6 0 -0.289256 -2.011519 2.581154 6 6 0 -0.357127 -2.440884 1.272234 7 1 0 -0.962031 -0.548496 -0.386936 8 1 0 -0.833413 0.750050 1.688024 9 1 0 -1.199963 -1.675628 3.049365 10 1 0 0.517088 -2.867026 0.816434 11 1 0 -1.293895 -2.744752 0.845642 12 1 0 0.811051 -0.921597 -0.275396 13 1 0 1.285530 0.956692 2.905216 14 1 0 2.119380 -0.045728 1.643272 15 1 0 1.826132 -1.986332 2.732399 16 1 0 0.954277 -1.235340 4.135443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379214 0.000000 3 C 2.398921 1.381464 0.000000 4 C 3.239868 2.785278 2.171165 0.000000 5 C 2.790385 2.694098 2.785279 1.381465 0.000000 6 C 2.184040 2.790385 3.239864 2.398920 1.379214 7 H 1.073243 2.135163 3.372804 4.109883 3.376777 8 H 2.110493 1.077697 2.111749 3.248221 2.952974 9 H 3.252963 2.952974 3.248227 2.111750 1.077697 10 H 2.463339 3.249376 3.463443 2.666461 2.120452 11 H 2.588412 3.376781 4.109883 3.372805 2.135165 12 H 1.074059 2.120454 2.666466 3.463458 3.249382 13 H 3.372105 2.136504 1.073271 2.580048 3.375685 14 H 2.665579 2.120937 1.074098 2.455004 3.247381 15 H 3.465200 3.247383 2.455001 1.074098 2.120938 16 H 4.111992 3.375680 2.580051 1.073271 2.136503 6 7 8 9 10 6 C 0.000000 7 H 2.588414 0.000000 8 H 3.252966 2.451168 0.000000 9 H 2.110494 3.624253 2.805624 0.000000 10 H 1.074059 3.001912 3.958126 3.058378 0.000000 11 H 1.073243 2.540261 3.624264 2.451172 1.815341 12 H 2.463338 1.815341 3.058379 3.958128 2.250156 13 H 4.111991 4.260914 2.452382 3.623198 4.424289 14 H 3.465188 3.724193 3.058472 3.956223 3.348241 15 H 2.665581 4.423967 3.956221 3.058473 2.481963 16 H 3.372104 4.959426 3.623185 2.452380 3.724158 11 12 13 14 15 11 H 0.000000 12 H 3.001902 0.000000 13 H 4.959431 3.724163 0.000000 14 H 4.423956 2.481966 1.814567 0.000000 15 H 3.724194 3.348266 2.997249 2.244579 0.000000 16 H 4.260914 4.424302 2.535388 2.997258 1.814566 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 1.092027 -1.199214 0.189896 2 6 0 1.347049 -0.000463 -0.442712 3 6 0 1.085576 1.199698 0.189498 4 6 0 -1.085590 1.199688 0.189492 5 6 0 -1.347049 -0.000480 -0.442712 6 6 0 -1.092013 -1.199224 0.189903 7 1 0 1.270142 -2.130311 -0.313277 8 1 0 1.402811 -0.000302 -1.518965 9 1 0 -1.402812 -0.000325 -1.518965 10 1 0 -1.125068 -1.240969 1.262641 11 1 0 -1.270119 -2.130328 -0.313260 12 1 0 1.125088 -1.240970 1.262634 13 1 0 1.267682 2.130602 -0.312662 14 1 0 1.122280 1.240995 1.262174 15 1 0 -1.122298 1.240992 1.262167 16 1 0 -1.267705 2.130586 -0.312676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342816 3.7744470 2.4115765 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 229.2168365761 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) = -231.600168448 A.U. after 14 cycles Convg = 0.1803D-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 -0.003424428 -0.000318620 0.004208403 2 6 0.006229622 0.001805635 -0.006526132 3 6 -0.004030272 -0.003676804 0.004149442 4 6 -0.002536026 0.006211861 -0.001400196 5 6 0.004781695 -0.007776462 -0.001148425 6 6 -0.002701860 0.004462194 0.001525212 7 1 -0.000114281 -0.000018323 0.000304353 8 1 0.002104819 0.003091063 -0.002905760 9 1 0.000966288 -0.004443591 0.001322788 10 1 -0.000643005 -0.001563032 0.000577524 11 1 -0.000067719 0.000290273 0.000131356 12 1 -0.000194618 0.001403561 -0.001087154 13 1 -0.000303813 -0.000007402 -0.000011746 14 1 0.000396023 0.002108694 -0.000593827 15 1 -0.000169262 -0.001631550 0.001505109 16 1 -0.000293162 0.000062502 -0.000050947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007776462 RMS 0.002828049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003898828 RMS 0.001588767 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 --- -0.17937 0.00593 0.01489 0.01660 0.02003 Eigenvalues --- 0.02668 0.04019 0.05121 0.05205 0.06062 Eigenvalues --- 0.06347 0.06554 0.06701 0.06750 0.07148 Eigenvalues --- 0.07922 0.08075 0.08142 0.08180 0.08619 Eigenvalues --- 0.09520 0.09619 0.14876 0.14882 0.15201 Eigenvalues --- 0.15276 0.18806 0.32374 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34492 0.34597 0.38501 0.39702 0.40439 Eigenvalues --- 0.40633 0.553811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19409 0.00119 0.00295 0.16653 -0.00784 R6 R7 R8 R9 R10 1 -0.55886 0.00281 0.00118 0.16654 0.00118 R11 R12 R13 R14 R15 1 0.00281 -0.19410 -0.00784 0.00295 0.00119 R16 A1 A2 A3 A4 1 0.59690 0.02687 0.02123 0.00326 0.02925 A5 A6 A7 A8 A9 1 -0.02439 -0.00425 0.09731 -0.02614 -0.02508 A10 A11 A12 A13 A14 1 0.02259 0.00345 -0.00563 0.09731 0.00346 A15 A16 A17 A18 A19 1 0.02258 -0.02508 -0.02614 -0.00563 0.02924 A20 A21 A22 A23 A24 1 -0.00424 -0.02440 0.02123 0.02687 0.00326 A25 A26 A27 A28 A29 1 -0.10191 0.00092 -0.01395 -0.10191 -0.01394 A30 D1 D2 D3 D4 1 0.00091 -0.11886 -0.11934 0.00966 0.00917 D5 D6 D7 D8 D9 1 -0.04582 -0.12966 0.00848 -0.04962 -0.13346 D10 D11 D12 D13 D14 1 0.00468 0.00000 -0.01032 -0.01259 0.01259 D15 D16 D17 D18 D19 1 0.00227 0.00000 0.01032 0.00000 -0.00226 D20 D21 D22 D23 D24 1 0.04582 0.04963 -0.00848 -0.00467 0.12966 D25 D26 D27 D28 D29 1 0.13346 -0.00965 0.11887 -0.00917 0.11935 D30 D31 D32 D33 D34 1 -0.06102 -0.06150 0.00000 -0.00382 -0.00443 D35 D36 D37 D38 D39 1 0.00443 0.00061 0.00000 0.00383 0.00000 D40 D41 D42 1 -0.00060 0.06101 0.06150 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05345 -0.19409 0.00242 -0.17937 2 R2 0.00397 0.00119 0.00000 0.00593 3 R3 0.00289 0.00295 0.00000 0.01489 4 R4 -0.05388 0.16653 -0.00768 0.01660 5 R5 -0.00008 -0.00784 0.00000 0.02003 6 R6 0.57901 -0.55886 0.00429 0.02668 7 R7 -0.00421 0.00281 0.00000 0.04019 8 R8 -0.00311 0.00118 0.00012 0.05121 9 R9 -0.05389 0.16654 0.00000 0.05205 10 R10 -0.00311 0.00118 0.00000 0.06062 11 R11 -0.00420 0.00281 0.00000 0.06347 12 R12 0.05345 -0.19410 0.00023 0.06554 13 R13 -0.00008 -0.00784 0.00000 0.06701 14 R14 0.00289 0.00295 0.00049 0.06750 15 R15 0.00397 0.00119 -0.00223 0.07148 16 R16 -0.58226 0.59690 0.00000 0.07922 17 A1 -0.03794 0.02687 0.00012 0.08075 18 A2 -0.01094 0.02123 0.00000 0.08142 19 A3 -0.01866 0.00326 -0.00100 0.08180 20 A4 -0.00029 0.02925 0.00000 0.08619 21 A5 -0.00799 -0.02439 0.00027 0.09520 22 A6 0.00789 -0.00425 0.00162 0.09619 23 A7 -0.10827 0.09731 0.00000 0.14876 24 A8 0.03876 -0.02614 0.00073 0.14882 25 A9 0.01184 -0.02508 -0.00204 0.15201 26 A10 -0.04081 0.02259 0.00000 0.15276 27 A11 -0.00312 0.00345 0.00000 0.18806 28 A12 0.01919 -0.00563 0.00240 0.32374 29 A13 -0.10827 0.09731 -0.00004 0.34435 30 A14 -0.00312 0.00346 0.00000 0.34436 31 A15 -0.04079 0.02258 0.00000 0.34436 32 A16 0.01184 -0.02508 -0.00007 0.34440 33 A17 0.03875 -0.02614 0.00000 0.34441 34 A18 0.01920 -0.00563 0.00000 0.34441 35 A19 -0.00028 0.02924 -0.00010 0.34442 36 A20 0.00789 -0.00424 -0.00034 0.34492 37 A21 -0.00799 -0.02440 0.00000 0.34597 38 A22 -0.01095 0.02123 0.00000 0.38501 39 A23 -0.03794 0.02687 0.00237 0.39702 40 A24 -0.01865 0.00326 0.00000 0.40439 41 A25 0.11049 -0.10191 0.00184 0.40633 42 A26 0.04017 0.00092 0.01051 0.55381 43 A27 0.00067 -0.01395 0.000001000.00000 44 A28 0.11049 -0.10191 0.000001000.00000 45 A29 0.00066 -0.01394 0.000001000.00000 46 A30 0.04019 0.00091 0.000001000.00000 47 D1 0.16635 -0.11886 0.000001000.00000 48 D2 0.16580 -0.11934 0.000001000.00000 49 D3 -0.00624 0.00966 0.000001000.00000 50 D4 -0.00678 0.00917 0.000001000.00000 51 D5 0.06076 -0.04582 0.000001000.00000 52 D6 0.16944 -0.12966 0.000001000.00000 53 D7 -0.00325 0.00848 0.000001000.00000 54 D8 0.05794 -0.04962 0.000001000.00000 55 D9 0.16662 -0.13346 0.000001000.00000 56 D10 -0.00607 0.00468 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00489 -0.01032 0.000001000.00000 59 D13 0.00908 -0.01259 0.000001000.00000 60 D14 -0.00908 0.01259 0.000001000.00000 61 D15 -0.01397 0.00227 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00488 0.01032 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01396 -0.00226 0.000001000.00000 66 D20 -0.06076 0.04582 0.000001000.00000 67 D21 -0.05796 0.04963 0.000001000.00000 68 D22 0.00326 -0.00848 0.000001000.00000 69 D23 0.00606 -0.00467 0.000001000.00000 70 D24 -0.16942 0.12966 0.000001000.00000 71 D25 -0.16662 0.13346 0.000001000.00000 72 D26 0.00622 -0.00965 0.000001000.00000 73 D27 -0.16637 0.11887 0.000001000.00000 74 D28 0.00679 -0.00917 0.000001000.00000 75 D29 -0.16580 0.11935 0.000001000.00000 76 D30 0.05666 -0.06102 0.000001000.00000 77 D31 0.05611 -0.06150 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.00487 -0.00382 0.000001000.00000 80 D34 0.00933 -0.00443 0.000001000.00000 81 D35 -0.00934 0.00443 0.000001000.00000 82 D36 -0.01421 0.00061 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00487 0.00383 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01421 -0.00060 0.000001000.00000 87 D41 -0.05666 0.06101 0.000001000.00000 88 D42 -0.05609 0.06150 0.000001000.00000 RFO step: Lambda0=3.261772376D-05 Lambda=-3.85985303D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.02956882 RMS(Int)= 0.00074865 Iteration 2 RMS(Cart)= 0.00110329 RMS(Int)= 0.00021144 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00021144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60634 -0.00231 0.00000 0.00290 0.00290 2.60923 R2 2.02813 -0.00008 0.00000 0.00046 0.00046 2.02859 R3 2.02968 -0.00015 0.00000 -0.00027 -0.00027 2.02941 R4 2.61059 -0.00084 0.00000 0.00279 0.00279 2.61338 R5 2.03655 -0.00163 0.00000 -0.00025 -0.00025 2.03630 R6 4.10291 0.00163 0.00000 -0.07877 -0.07877 4.02413 R7 2.02819 -0.00004 0.00000 0.00058 0.00058 2.02877 R8 2.02975 -0.00008 0.00000 0.00009 0.00009 2.02984 R9 2.61059 -0.00084 0.00000 0.00279 0.00279 2.61338 R10 2.02975 -0.00008 0.00000 0.00009 0.00009 2.02984 R11 2.02819 -0.00004 0.00000 0.00058 0.00058 2.02877 R12 2.60634 -0.00231 0.00000 0.00290 0.00290 2.60923 R13 2.03655 -0.00163 0.00000 -0.00025 -0.00025 2.03630 R14 2.02968 -0.00015 0.00000 -0.00027 -0.00027 2.02941 R15 2.02813 -0.00008 0.00000 0.00046 0.00046 2.02859 R16 4.12724 0.00345 0.00000 -0.08588 -0.08587 4.04137 A1 2.10402 -0.00046 0.00000 -0.00664 -0.00730 2.09672 A2 2.07854 -0.00010 0.00000 -0.00544 -0.00564 2.07290 A3 2.01465 0.00001 0.00000 -0.00741 -0.00761 2.00704 A4 2.10620 0.00274 0.00000 -0.00330 -0.00351 2.10269 A5 2.05755 -0.00159 0.00000 -0.00049 -0.00046 2.05709 A6 2.05634 -0.00149 0.00000 -0.00096 -0.00093 2.05541 A7 1.76121 0.00153 0.00000 0.03235 0.03198 1.79319 A8 2.10283 -0.00057 0.00000 -0.00823 -0.00874 2.09409 A9 2.07598 -0.00018 0.00000 -0.00513 -0.00550 2.07048 A10 1.74130 0.00129 0.00000 0.01040 0.01062 1.75192 A11 1.60498 -0.00123 0.00000 0.00270 0.00285 1.60783 A12 2.01320 0.00000 0.00000 -0.00760 -0.00788 2.00532 A13 1.76121 0.00153 0.00000 0.03235 0.03198 1.79319 A14 1.60498 -0.00123 0.00000 0.00270 0.00285 1.60783 A15 1.74130 0.00129 0.00000 0.01040 0.01062 1.75192 A16 2.07598 -0.00018 0.00000 -0.00513 -0.00550 2.07048 A17 2.10283 -0.00057 0.00000 -0.00823 -0.00874 2.09409 A18 2.01320 0.00000 0.00000 -0.00760 -0.00788 2.00532 A19 2.10619 0.00274 0.00000 -0.00330 -0.00351 2.10269 A20 2.05634 -0.00149 0.00000 -0.00097 -0.00093 2.05541 A21 2.05755 -0.00159 0.00000 -0.00049 -0.00046 2.05709 A22 2.07854 -0.00010 0.00000 -0.00543 -0.00563 2.07290 A23 2.10402 -0.00046 0.00000 -0.00664 -0.00730 2.09672 A24 2.01465 0.00001 0.00000 -0.00741 -0.00761 2.00704 A25 1.75678 0.00128 0.00000 0.03376 0.03339 1.79017 A26 1.73752 0.00139 0.00000 0.01531 0.01546 1.75298 A27 1.60158 -0.00148 0.00000 -0.00617 -0.00599 1.59558 A28 1.75678 0.00128 0.00000 0.03376 0.03339 1.79017 A29 1.60158 -0.00148 0.00000 -0.00617 -0.00600 1.59558 A30 1.73752 0.00139 0.00000 0.01531 0.01546 1.75298 D1 3.11161 -0.00151 0.00000 -0.02290 -0.02314 3.08848 D2 0.35221 -0.00019 0.00000 -0.00890 -0.00905 0.34316 D3 -0.48317 -0.00288 0.00000 -0.07322 -0.07314 -0.55631 D4 3.04061 -0.00157 0.00000 -0.05922 -0.05905 2.98156 D5 -1.23101 0.00378 0.00000 0.06287 0.06296 -1.16805 D6 -3.12119 0.00137 0.00000 0.03126 0.03151 -3.08968 D7 0.48669 0.00318 0.00000 0.08363 0.08353 0.57022 D8 1.52865 0.00244 0.00000 0.04897 0.04898 1.57764 D9 -0.36153 0.00004 0.00000 0.01736 0.01753 -0.34400 D10 -3.03684 0.00184 0.00000 0.06974 0.06956 -2.96728 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09412 -0.00025 0.00000 0.00024 0.00023 2.09435 D13 -2.16206 -0.00035 0.00000 -0.00569 -0.00588 -2.16794 D14 2.16207 0.00035 0.00000 0.00569 0.00588 2.16795 D15 -2.02700 0.00010 0.00000 0.00593 0.00611 -2.02089 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09410 0.00025 0.00000 -0.00025 -0.00024 -2.09434 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02702 -0.00010 0.00000 -0.00594 -0.00612 2.02090 D20 1.23100 -0.00378 0.00000 -0.06286 -0.06296 1.16805 D21 -1.52866 -0.00244 0.00000 -0.04897 -0.04898 -1.57764 D22 -0.48669 -0.00318 0.00000 -0.08363 -0.08353 -0.57022 D23 3.03683 -0.00184 0.00000 -0.06974 -0.06955 2.96728 D24 3.12118 -0.00137 0.00000 -0.03126 -0.03150 3.08968 D25 0.36152 -0.00004 0.00000 -0.01737 -0.01753 0.34399 D26 0.48316 0.00288 0.00000 0.07322 0.07314 0.55631 D27 -3.11162 0.00151 0.00000 0.02290 0.02314 -3.08848 D28 -3.04062 0.00157 0.00000 0.05922 0.05905 -2.98156 D29 -0.35221 0.00019 0.00000 0.00890 0.00905 -0.34317 D30 1.22862 -0.00390 0.00000 -0.06206 -0.06217 1.16645 D31 -1.53078 -0.00258 0.00000 -0.04806 -0.04808 -1.57886 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09527 0.00027 0.00000 0.00216 0.00230 -2.09297 D34 2.16058 0.00039 0.00000 0.00918 0.00953 2.17011 D35 -2.16056 -0.00039 0.00000 -0.00919 -0.00954 -2.17010 D36 2.02735 -0.00013 0.00000 -0.00703 -0.00724 2.02011 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 2.09529 -0.00027 0.00000 -0.00217 -0.00231 2.09298 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 -2.02733 0.00013 0.00000 0.00702 0.00723 -2.02010 D41 -1.22863 0.00390 0.00000 0.06207 0.06217 -1.16646 D42 1.53078 0.00258 0.00000 0.04806 0.04808 1.57886 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.148687 0.001800 NO RMS Displacement 0.029514 0.001200 NO Predicted change in Energy=-1.958826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079091 -0.570666 0.225185 2 6 0 0.076307 0.332836 1.257657 3 6 0 1.186515 0.273857 2.080141 4 6 0 0.908303 -1.567239 3.113411 5 6 0 -0.281607 -2.035710 2.586941 6 6 0 -0.358489 -2.419650 1.262878 7 1 0 -0.965997 -0.550932 -0.379282 8 1 0 -0.807052 0.816701 1.640663 9 1 0 -1.195561 -1.754309 3.083573 10 1 0 0.510936 -2.843632 0.796364 11 1 0 -1.296211 -2.736225 0.847150 12 1 0 0.797285 -0.948625 -0.267164 13 1 0 1.276203 0.949505 2.909614 14 1 0 2.119625 -0.055620 1.662357 15 1 0 1.831024 -1.965479 2.734224 16 1 0 0.947455 -1.225988 4.130556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380747 0.000000 3 C 2.399133 1.382939 0.000000 4 C 3.210911 2.783222 2.129480 0.000000 5 C 2.786621 2.739546 2.783223 1.382939 0.000000 6 C 2.138600 2.786621 3.210908 2.399132 1.380747 7 H 1.073486 2.132372 3.370807 4.092039 3.386951 8 H 2.111467 1.077563 2.112375 3.285513 3.050866 9 H 3.289057 3.050868 3.285517 2.112375 1.077563 10 H 2.416765 3.239081 3.438492 2.675030 2.118261 11 H 2.560833 3.386954 4.092039 3.370808 2.132373 12 H 1.073916 2.118262 2.675033 3.438501 3.239086 13 H 3.369555 2.132837 1.073578 2.551643 3.382661 14 H 2.676768 2.118921 1.074147 2.420299 3.246771 15 H 3.448089 3.246773 2.420298 1.074147 2.118922 16 H 4.090864 3.382659 2.551644 1.073578 2.132836 6 7 8 9 10 6 C 0.000000 7 H 2.560833 0.000000 8 H 3.289057 2.444557 0.000000 9 H 2.111467 3.673170 2.973722 0.000000 10 H 1.073916 2.969840 3.980951 3.054518 0.000000 11 H 1.073486 2.527584 3.673175 2.444560 1.811048 12 H 2.416766 1.811048 3.054517 3.980954 2.191835 13 H 4.090863 4.253893 2.442913 3.667491 4.409008 14 H 3.448082 3.732919 3.053989 3.986960 3.333292 15 H 2.676769 4.417939 3.986959 3.053990 2.503814 16 H 3.369554 4.945264 3.667485 2.442911 3.731509 11 12 13 14 15 11 H 0.000000 12 H 2.969837 0.000000 13 H 4.945267 3.731511 0.000000 14 H 4.417933 2.503815 1.810327 0.000000 15 H 3.732920 3.333307 2.972494 2.209016 0.000000 16 H 4.253893 4.409016 2.516256 2.972499 1.810327 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 1.069306 -1.199430 0.184498 2 6 0 1.369773 -0.000516 -0.430960 3 6 0 1.064734 1.199698 0.184634 4 6 0 -1.064746 1.199690 0.184631 5 6 0 -1.369773 -0.000529 -0.430960 6 6 0 -1.069294 -1.199438 0.184501 7 1 0 1.263801 -2.127312 -0.319067 8 1 0 1.486860 0.000230 -1.502143 9 1 0 -1.486862 0.000214 -1.502142 10 1 0 -1.095909 -1.250851 1.256856 11 1 0 -1.263783 -2.127325 -0.319058 12 1 0 1.095926 -1.250848 1.256852 13 1 0 1.258119 2.126576 -0.321399 14 1 0 1.104501 1.252953 1.256723 15 1 0 -1.104515 1.252948 1.256720 16 1 0 -1.258138 2.126564 -0.321406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513214 3.8043819 2.4174880 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 229.5906658408 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) = -231.602128493 A.U. after 12 cycles Convg = 0.5949D-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 -0.002183868 0.002080155 0.000929979 2 6 0.003053206 -0.000846716 -0.002932281 3 6 -0.001881729 -0.000384574 0.002423276 4 6 -0.001423380 0.002648679 0.000720970 5 6 0.002768466 -0.002730871 -0.001874835 6 6 -0.002461183 0.000243899 0.001960513 7 1 -0.000202147 0.000068095 0.000019001 8 1 0.001526490 0.001325133 -0.001798354 9 1 0.000947018 -0.002509661 0.000353686 10 1 -0.000314269 -0.001285755 0.000358800 11 1 -0.000208243 0.000027999 0.000041582 12 1 0.000032451 0.001008420 -0.000928636 13 1 -0.000012255 0.000354200 -0.000074668 14 1 0.000362635 0.000993359 -0.000218767 15 1 0.000098069 -0.000757175 0.000763598 16 1 -0.000101260 -0.000235188 0.000256136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053206 RMS 0.001424534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003709913 RMS 0.000995443 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 --- -0.17924 0.00588 0.01427 0.01640 0.02008 Eigenvalues --- 0.02733 0.04114 0.04945 0.05257 0.06223 Eigenvalues --- 0.06414 0.06416 0.06578 0.06699 0.07164 Eigenvalues --- 0.07892 0.08154 0.08227 0.08287 0.08615 Eigenvalues --- 0.09785 0.09813 0.14809 0.14810 0.15308 Eigenvalues --- 0.15751 0.19045 0.32279 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34494 0.34597 0.38517 0.39652 0.40485 Eigenvalues --- 0.40563 0.550831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19323 0.00127 0.00295 0.16651 -0.00782 R6 R7 R8 R9 R10 1 -0.57027 0.00289 0.00121 0.16651 0.00121 R11 R12 R13 R14 R15 1 0.00289 -0.19324 -0.00782 0.00295 0.00127 R16 A1 A2 A3 A4 1 0.59002 0.02897 0.02227 0.00384 0.02805 A5 A6 A7 A8 A9 1 -0.02425 -0.00370 0.09854 -0.02954 -0.02758 A10 A11 A12 A13 A14 1 0.02547 0.00378 -0.00827 0.09854 0.00378 A15 A16 A17 A18 A19 1 0.02546 -0.02758 -0.02954 -0.00827 0.02805 A20 A21 A22 A23 A24 1 -0.00370 -0.02425 0.02227 0.02897 0.00384 A25 A26 A27 A28 A29 1 -0.09823 0.00137 -0.01443 -0.09824 -0.01442 A30 D1 D2 D3 D4 1 0.00136 -0.11991 -0.11903 0.00218 0.00306 D5 D6 D7 D8 D9 1 -0.03753 -0.12445 0.01640 -0.04295 -0.12988 D10 D11 D12 D13 D14 1 0.01097 0.00000 -0.01053 -0.01486 0.01486 D15 D16 D17 D18 D19 1 0.00434 0.00000 0.01053 0.00000 -0.00434 D20 D21 D22 D23 D24 1 0.03753 0.04296 -0.01640 -0.01097 0.12445 D25 D26 D27 D28 D29 1 0.12988 -0.00217 0.11992 -0.00306 0.11904 D30 D31 D32 D33 D34 1 -0.06590 -0.06501 0.00000 -0.00375 -0.00472 D35 D36 D37 D38 D39 1 0.00473 0.00097 0.00000 0.00376 0.00000 D40 D41 D42 1 -0.00097 0.06589 0.06501 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 -0.19323 0.00256 -0.17924 2 R2 0.00403 0.00127 0.00000 0.00588 3 R3 0.00295 0.00295 0.00000 0.01427 4 R4 -0.05350 0.16651 -0.00314 0.01640 5 R5 -0.00004 -0.00782 0.00000 0.02008 6 R6 0.58070 -0.57027 0.00154 0.02733 7 R7 -0.00415 0.00289 0.00000 0.04114 8 R8 -0.00306 0.00121 0.00024 0.04945 9 R9 -0.05351 0.16651 0.00000 0.05257 10 R10 -0.00306 0.00121 0.00000 0.06223 11 R11 -0.00415 0.00289 0.00001 0.06414 12 R12 0.05329 -0.19324 -0.00066 0.06416 13 R13 -0.00004 -0.00782 0.00000 0.06578 14 R14 0.00294 0.00295 -0.00011 0.06699 15 R15 0.00403 0.00127 0.00021 0.07164 16 R16 -0.58262 0.59002 0.00000 0.07892 17 A1 -0.04226 0.02897 0.00025 0.08154 18 A2 -0.01310 0.02227 0.00000 0.08227 19 A3 -0.02009 0.00384 -0.00018 0.08287 20 A4 -0.00012 0.02805 0.00000 0.08615 21 A5 -0.00739 -0.02425 0.00080 0.09785 22 A6 0.00729 -0.00370 0.00023 0.09813 23 A7 -0.10897 0.09854 0.00000 0.14809 24 A8 0.04263 -0.02954 0.00005 0.14810 25 A9 0.01450 -0.02758 0.00030 0.15308 26 A10 -0.04175 0.02547 0.00000 0.15751 27 A11 -0.00229 0.00378 0.00000 0.19045 28 A12 0.02082 -0.00827 0.00244 0.32279 29 A13 -0.10898 0.09854 -0.00003 0.34435 30 A14 -0.00229 0.00378 0.00000 0.34436 31 A15 -0.04174 0.02546 0.00000 0.34436 32 A16 0.01449 -0.02758 0.00004 0.34440 33 A17 0.04263 -0.02954 0.00000 0.34441 34 A18 0.02082 -0.00827 0.00000 0.34441 35 A19 -0.00011 0.02805 0.00000 0.34442 36 A20 0.00729 -0.00370 0.00018 0.34494 37 A21 -0.00739 -0.02425 0.00000 0.34597 38 A22 -0.01311 0.02227 0.00000 0.38517 39 A23 -0.04227 0.02897 0.00245 0.39652 40 A24 -0.02009 0.00384 0.00001 0.40485 41 A25 0.11014 -0.09823 0.00291 0.40563 42 A26 0.04119 0.00137 0.00682 0.55083 43 A27 0.00108 -0.01443 0.000001000.00000 44 A28 0.11013 -0.09824 0.000001000.00000 45 A29 0.00107 -0.01442 0.000001000.00000 46 A30 0.04121 0.00136 0.000001000.00000 47 D1 0.16566 -0.11991 0.000001000.00000 48 D2 0.16463 -0.11903 0.000001000.00000 49 D3 -0.00567 0.00218 0.000001000.00000 50 D4 -0.00669 0.00306 0.000001000.00000 51 D5 0.05874 -0.03753 0.000001000.00000 52 D6 0.16721 -0.12445 0.000001000.00000 53 D7 -0.00379 0.01640 0.000001000.00000 54 D8 0.05653 -0.04295 0.000001000.00000 55 D9 0.16499 -0.12988 0.000001000.00000 56 D10 -0.00601 0.01097 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00447 -0.01053 0.000001000.00000 59 D13 0.01096 -0.01486 0.000001000.00000 60 D14 -0.01096 0.01486 0.000001000.00000 61 D15 -0.01543 0.00434 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00446 0.01053 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01542 -0.00434 0.000001000.00000 66 D20 -0.05874 0.03753 0.000001000.00000 67 D21 -0.05655 0.04296 0.000001000.00000 68 D22 0.00381 -0.01640 0.000001000.00000 69 D23 0.00600 -0.01097 0.000001000.00000 70 D24 -0.16719 0.12445 0.000001000.00000 71 D25 -0.16499 0.12988 0.000001000.00000 72 D26 0.00565 -0.00217 0.000001000.00000 73 D27 -0.16568 0.11992 0.000001000.00000 74 D28 0.00670 -0.00306 0.000001000.00000 75 D29 -0.16463 0.11904 0.000001000.00000 76 D30 0.05649 -0.06590 0.000001000.00000 77 D31 0.05547 -0.06501 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.00400 -0.00375 0.000001000.00000 80 D34 0.01153 -0.00472 0.000001000.00000 81 D35 -0.01154 0.00473 0.000001000.00000 82 D36 -0.01553 0.00097 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00399 0.00376 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01553 -0.00097 0.000001000.00000 87 D41 -0.05649 0.06589 0.000001000.00000 88 D42 -0.05544 0.06501 0.000001000.00000 RFO step: Lambda0=3.644753996D-05 Lambda=-8.14085774D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01770592 RMS(Int)= 0.00027193 Iteration 2 RMS(Cart)= 0.00034759 RMS(Int)= 0.00010303 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60923 -0.00101 0.00000 0.00560 0.00559 2.61483 R2 2.02859 0.00016 0.00000 0.00108 0.00108 2.02967 R3 2.02941 0.00010 0.00000 0.00053 0.00053 2.02994 R4 2.61338 0.00035 0.00000 0.00219 0.00219 2.61557 R5 2.03630 -0.00130 0.00000 -0.00121 -0.00121 2.03509 R6 4.02413 0.00161 0.00000 -0.03254 -0.03253 3.99161 R7 2.02877 0.00016 0.00000 0.00111 0.00111 2.02987 R8 2.02984 0.00010 0.00000 0.00067 0.00067 2.03052 R9 2.61338 0.00035 0.00000 0.00219 0.00219 2.61557 R10 2.02984 0.00010 0.00000 0.00067 0.00067 2.03052 R11 2.02877 0.00016 0.00000 0.00111 0.00111 2.02987 R12 2.60923 -0.00101 0.00000 0.00560 0.00559 2.61483 R13 2.03630 -0.00130 0.00000 -0.00121 -0.00121 2.03509 R14 2.02941 0.00010 0.00000 0.00053 0.00053 2.02994 R15 2.02859 0.00016 0.00000 0.00108 0.00108 2.02967 R16 4.04137 0.00371 0.00000 -0.05333 -0.05334 3.98802 A1 2.09672 -0.00019 0.00000 -0.00598 -0.00621 2.09050 A2 2.07290 -0.00007 0.00000 -0.00444 -0.00467 2.06824 A3 2.00704 -0.00009 0.00000 -0.00701 -0.00722 1.99982 A4 2.10269 0.00303 0.00000 0.00684 0.00672 2.10941 A5 2.05709 -0.00157 0.00000 -0.00356 -0.00351 2.05358 A6 2.05541 -0.00148 0.00000 -0.00303 -0.00298 2.05243 A7 1.79319 0.00026 0.00000 0.01336 0.01313 1.80632 A8 2.09409 -0.00030 0.00000 -0.00523 -0.00533 2.08876 A9 2.07048 -0.00001 0.00000 -0.00147 -0.00158 2.06889 A10 1.75192 0.00096 0.00000 0.00644 0.00657 1.75849 A11 1.60783 -0.00041 0.00000 0.00528 0.00534 1.61317 A12 2.00532 -0.00010 0.00000 -0.00600 -0.00610 1.99922 A13 1.79319 0.00026 0.00000 0.01336 0.01313 1.80632 A14 1.60783 -0.00041 0.00000 0.00528 0.00534 1.61317 A15 1.75192 0.00096 0.00000 0.00644 0.00657 1.75849 A16 2.07048 -0.00001 0.00000 -0.00147 -0.00158 2.06889 A17 2.09409 -0.00030 0.00000 -0.00523 -0.00533 2.08876 A18 2.00532 -0.00010 0.00000 -0.00600 -0.00610 1.99922 A19 2.10269 0.00303 0.00000 0.00684 0.00672 2.10941 A20 2.05541 -0.00148 0.00000 -0.00303 -0.00298 2.05243 A21 2.05709 -0.00157 0.00000 -0.00356 -0.00351 2.05358 A22 2.07290 -0.00007 0.00000 -0.00444 -0.00466 2.06824 A23 2.09672 -0.00019 0.00000 -0.00598 -0.00622 2.09050 A24 2.00704 -0.00009 0.00000 -0.00701 -0.00722 1.99982 A25 1.79017 -0.00003 0.00000 0.01717 0.01693 1.80709 A26 1.75298 0.00098 0.00000 0.01027 0.01043 1.76341 A27 1.59558 -0.00022 0.00000 0.00799 0.00806 1.60365 A28 1.79017 -0.00003 0.00000 0.01717 0.01693 1.80709 A29 1.59558 -0.00022 0.00000 0.00799 0.00806 1.60364 A30 1.75298 0.00098 0.00000 0.01027 0.01043 1.76341 D1 3.08848 -0.00070 0.00000 -0.01079 -0.01096 3.07752 D2 0.34316 -0.00029 0.00000 -0.01075 -0.01085 0.33231 D3 -0.55631 -0.00151 0.00000 -0.05105 -0.05100 -0.60731 D4 2.98156 -0.00110 0.00000 -0.05101 -0.05089 2.93067 D5 -1.16805 0.00166 0.00000 0.03490 0.03495 -1.13310 D6 -3.08968 0.00042 0.00000 0.01997 0.02008 -3.06960 D7 0.57022 0.00133 0.00000 0.04859 0.04857 0.61879 D8 1.57764 0.00122 0.00000 0.03474 0.03473 1.61236 D9 -0.34400 -0.00001 0.00000 0.01980 0.01986 -0.32414 D10 -2.96728 0.00089 0.00000 0.04843 0.04834 -2.91894 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09435 -0.00008 0.00000 0.00227 0.00228 2.09663 D13 -2.16794 -0.00015 0.00000 -0.00187 -0.00189 -2.16983 D14 2.16795 0.00015 0.00000 0.00186 0.00188 2.16983 D15 -2.02089 0.00007 0.00000 0.00414 0.00417 -2.01672 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09434 0.00008 0.00000 -0.00228 -0.00229 -2.09663 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02090 -0.00007 0.00000 -0.00415 -0.00418 2.01672 D20 1.16805 -0.00166 0.00000 -0.03490 -0.03495 1.13310 D21 -1.57764 -0.00122 0.00000 -0.03473 -0.03472 -1.61236 D22 -0.57022 -0.00133 0.00000 -0.04859 -0.04856 -0.61879 D23 2.96728 -0.00089 0.00000 -0.04842 -0.04834 2.91894 D24 3.08968 -0.00042 0.00000 -0.01996 -0.02008 3.06960 D25 0.34399 0.00001 0.00000 -0.01980 -0.01985 0.32414 D26 0.55631 0.00151 0.00000 0.05105 0.05100 0.60731 D27 -3.08848 0.00070 0.00000 0.01080 0.01096 -3.07752 D28 -2.98156 0.00110 0.00000 0.05101 0.05090 -2.93067 D29 -0.34317 0.00029 0.00000 0.01076 0.01086 -0.33231 D30 1.16645 -0.00181 0.00000 -0.03286 -0.03296 1.13350 D31 -1.57886 -0.00139 0.00000 -0.03282 -0.03285 -1.61171 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09297 0.00014 0.00000 -0.00026 -0.00027 -2.09324 D34 2.17011 0.00017 0.00000 0.00398 0.00404 2.17415 D35 -2.17010 -0.00017 0.00000 -0.00399 -0.00405 -2.17415 D36 2.02011 -0.00003 0.00000 -0.00425 -0.00432 2.01580 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 2.09298 -0.00014 0.00000 0.00025 0.00026 2.09324 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 -2.02010 0.00003 0.00000 0.00424 0.00430 -2.01580 D41 -1.16646 0.00181 0.00000 0.03286 0.03296 -1.13350 D42 1.57886 0.00139 0.00000 0.03282 0.03286 1.61172 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.088475 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-4.037917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085588 -0.583433 0.229777 2 6 0 0.087424 0.336833 1.248512 3 6 0 1.185701 0.268471 2.088061 4 6 0 0.909741 -1.557745 3.112976 5 6 0 -0.272931 -2.047872 2.586866 6 6 0 -0.361302 -2.408010 1.253773 7 1 0 -0.973318 -0.550287 -0.373907 8 1 0 -0.786317 0.851553 1.611004 9 1 0 -1.187165 -1.801129 3.099754 10 1 0 0.500032 -2.843575 0.782297 11 1 0 -1.302754 -2.730375 0.849612 12 1 0 0.784965 -0.957995 -0.275935 13 1 0 1.267541 0.951108 2.913370 14 1 0 2.126128 -0.051059 1.678116 15 1 0 1.838274 -1.955984 2.747205 16 1 0 0.939211 -1.221677 4.132789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383707 0.000000 3 C 2.407309 1.384099 0.000000 4 C 3.202000 2.782420 2.112266 0.000000 5 C 2.781285 2.758236 2.782419 1.384099 0.000000 6 C 2.110371 2.781285 3.202000 2.407309 1.383707 7 H 1.074057 2.131760 3.375354 4.088917 3.391089 8 H 2.111397 1.076921 2.111025 3.307152 3.102022 9 H 3.306512 3.102024 3.307152 2.111024 1.076921 10 H 2.399264 3.240771 3.443833 2.693192 2.118274 11 H 2.544612 3.391089 4.088917 3.375354 2.131760 12 H 1.074199 2.118274 2.693192 3.443834 3.240773 13 H 3.374529 2.131141 1.074163 2.542088 3.387262 14 H 2.696813 2.119278 1.074503 2.410088 3.250934 15 H 3.452910 3.250933 2.410088 1.074503 2.119278 16 H 4.085471 3.387262 2.542088 1.074163 2.131141 6 7 8 9 10 6 C 0.000000 7 H 2.544611 0.000000 8 H 3.306509 2.437211 0.000000 9 H 2.111398 3.698197 3.068188 0.000000 10 H 1.074199 2.960869 3.999428 3.050235 0.000000 11 H 1.074057 2.521570 3.698194 2.437212 1.807591 12 H 2.399266 1.807591 3.050235 3.999431 2.180930 13 H 4.085470 4.252274 2.434009 3.692577 4.419294 14 H 3.452911 3.750547 3.049845 4.007706 3.353330 15 H 2.696813 4.429716 4.007705 3.049844 2.537631 16 H 3.374529 4.941543 3.692578 2.434009 3.748229 11 12 13 14 15 11 H 0.000000 12 H 2.960872 0.000000 13 H 4.941542 3.748229 0.000000 14 H 4.429717 2.537631 1.807585 0.000000 15 H 3.750547 3.353330 2.967244 2.203304 0.000000 16 H 4.252273 4.419295 2.513122 2.967244 1.807585 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 -1.055188 1.203712 0.180443 2 6 0 -1.379118 0.000291 -0.420800 3 6 0 -1.056131 -1.203597 0.180918 4 6 0 1.056135 -1.203593 0.180919 5 6 0 1.379118 0.000295 -0.420799 6 6 0 1.055183 1.203715 0.180442 7 1 0 -1.260788 2.126773 -0.328758 8 1 0 -1.534093 -0.000410 -1.486512 9 1 0 1.534095 -0.000407 -1.486511 10 1 0 1.090462 1.267133 1.252187 11 1 0 1.260782 2.126777 -0.328759 12 1 0 -1.090468 1.267129 1.252187 13 1 0 -1.256557 -2.125496 -0.332656 14 1 0 -1.101651 -1.270477 1.252371 15 1 0 1.101653 -1.270473 1.252372 16 1 0 1.256564 -2.125493 -0.332654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5414186 3.8245699 2.4138378 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 229.5969550247 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) = -231.602562169 A.U. after 12 cycles Convg = 0.8792D-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 -0.000440419 0.002817521 0.000068000 2 6 0.002025001 -0.000781450 -0.000940197 3 6 -0.001365526 0.001991207 -0.000819592 4 6 -0.001872689 -0.001364767 0.001063808 5 6 0.002013236 -0.000859504 -0.000896274 6 6 -0.001053122 -0.001238151 0.002344102 7 1 -0.000103704 0.000222662 0.000170875 8 1 0.000589381 0.000248161 -0.000648013 9 1 0.000431019 -0.000799682 -0.000060054 10 1 -0.000016114 -0.000508357 0.000010141 11 1 -0.000128810 0.000056639 0.000264035 12 1 0.000100569 0.000263712 -0.000423154 13 1 -0.000118853 0.000278435 -0.000286015 14 1 0.000034535 -0.000268640 0.000200224 15 1 0.000119439 0.000293158 -0.000115083 16 1 -0.000213943 -0.000350943 0.000067197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817521 RMS 0.000950822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003085234 RMS 0.000638264 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 --- -0.17882 0.00588 0.01396 0.01668 0.02003 Eigenvalues --- 0.02716 0.04145 0.04870 0.05291 0.06217 Eigenvalues --- 0.06308 0.06447 0.06634 0.06731 0.07152 Eigenvalues --- 0.07876 0.08186 0.08261 0.08330 0.08637 Eigenvalues --- 0.09872 0.09950 0.14827 0.14830 0.15371 Eigenvalues --- 0.15968 0.19208 0.32195 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34443 Eigenvalues --- 0.34494 0.34597 0.38509 0.39628 0.40509 Eigenvalues --- 0.40538 0.547071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19230 0.00138 0.00294 0.16688 -0.00781 R6 R7 R8 R9 R10 1 -0.57817 0.00302 0.00126 0.16689 0.00126 R11 R12 R13 R14 R15 1 0.00302 -0.19230 -0.00781 0.00294 0.00138 R16 A1 A2 A3 A4 1 0.58454 0.03016 0.02334 0.00410 0.02768 A5 A6 A7 A8 A9 1 -0.02439 -0.00321 0.09932 -0.03139 -0.02916 A10 A11 A12 A13 A14 1 0.02737 0.00438 -0.01010 0.09932 0.00439 A15 A16 A17 A18 A19 1 0.02736 -0.02916 -0.03139 -0.01010 0.02767 A20 A21 A22 A23 A24 1 -0.00320 -0.02440 0.02334 0.03017 0.00410 A25 A26 A27 A28 A29 1 -0.09628 0.00161 -0.01325 -0.09629 -0.01323 A30 D1 D2 D3 D4 1 0.00160 -0.12016 -0.11927 -0.00361 -0.00273 D5 D6 D7 D8 D9 1 -0.03206 -0.12096 0.02241 -0.03759 -0.12649 D10 D11 D12 D13 D14 1 0.01687 0.00000 -0.01046 -0.01605 0.01604 D15 D16 D17 D18 D19 1 0.00559 0.00000 0.01046 0.00000 -0.00559 D20 D21 D22 D23 D24 1 0.03207 0.03761 -0.02241 -0.01687 0.12095 D25 D26 D27 D28 D29 1 0.12649 0.00362 0.12017 0.00273 0.11928 D30 D31 D32 D33 D34 1 -0.06849 -0.06760 0.00000 -0.00342 -0.00477 D35 D36 D37 D38 D39 1 0.00478 0.00135 0.00000 0.00343 0.00000 D40 D41 D42 1 -0.00135 0.06848 0.06759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 -0.19230 0.00088 -0.17882 2 R2 0.00412 0.00138 0.00000 0.00588 3 R3 0.00304 0.00294 0.00000 0.01396 4 R4 -0.05311 0.16688 -0.00053 0.01668 5 R5 0.00003 -0.00781 0.00000 0.02003 6 R6 0.58318 -0.57817 0.00023 0.02716 7 R7 -0.00406 0.00302 0.00000 0.04145 8 R8 -0.00297 0.00126 -0.00056 0.04870 9 R9 -0.05312 0.16689 0.00000 0.05291 10 R10 -0.00297 0.00126 0.00000 0.06217 11 R11 -0.00406 0.00302 0.00073 0.06308 12 R12 0.05323 -0.19230 0.00000 0.06447 13 R13 0.00002 -0.00781 0.00000 0.06634 14 R14 0.00303 0.00294 -0.00029 0.06731 15 R15 0.00412 0.00138 0.00003 0.07152 16 R16 -0.58203 0.58454 0.00000 0.07876 17 A1 -0.04493 0.03016 0.00033 0.08186 18 A2 -0.01535 0.02334 0.00000 0.08261 19 A3 -0.02150 0.00410 -0.00032 0.08330 20 A4 0.00012 0.02768 0.00000 0.08637 21 A5 -0.00687 -0.02439 0.00054 0.09872 22 A6 0.00688 -0.00321 -0.00034 0.09950 23 A7 -0.11004 0.09932 0.00016 0.14827 24 A8 0.04459 -0.03139 0.00000 0.14830 25 A9 0.01601 -0.02916 -0.00109 0.15371 26 A10 -0.04259 0.02737 0.00000 0.15968 27 A11 -0.00073 0.00438 0.00000 0.19208 28 A12 0.02178 -0.01010 0.00129 0.32195 29 A13 -0.11005 0.09932 0.00000 0.34435 30 A14 -0.00074 0.00439 0.00000 0.34436 31 A15 -0.04258 0.02736 0.00000 0.34436 32 A16 0.01601 -0.02916 0.00016 0.34440 33 A17 0.04459 -0.03139 0.00001 0.34441 34 A18 0.02178 -0.01010 0.00001 0.34441 35 A19 0.00013 0.02767 0.00024 0.34443 36 A20 0.00688 -0.00320 0.00006 0.34494 37 A21 -0.00687 -0.02440 0.00000 0.34597 38 A22 -0.01535 0.02334 0.00000 0.38509 39 A23 -0.04493 0.03017 0.00039 0.39628 40 A24 -0.02150 0.00410 0.00042 0.40509 41 A25 0.10931 -0.09628 0.00000 0.40538 42 A26 0.04239 0.00161 0.00547 0.54707 43 A27 0.00156 -0.01325 0.000001000.00000 44 A28 0.10930 -0.09629 0.000001000.00000 45 A29 0.00155 -0.01323 0.000001000.00000 46 A30 0.04241 0.00160 0.000001000.00000 47 D1 0.16581 -0.12016 0.000001000.00000 48 D2 0.16396 -0.11927 0.000001000.00000 49 D3 -0.00435 -0.00361 0.000001000.00000 50 D4 -0.00620 -0.00273 0.000001000.00000 51 D5 0.05567 -0.03206 0.000001000.00000 52 D6 0.16478 -0.12096 0.000001000.00000 53 D7 -0.00537 0.02241 0.000001000.00000 54 D8 0.05451 -0.03759 0.000001000.00000 55 D9 0.16362 -0.12649 0.000001000.00000 56 D10 -0.00654 0.01687 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00421 -0.01046 0.000001000.00000 59 D13 0.01213 -0.01605 0.000001000.00000 60 D14 -0.01213 0.01604 0.000001000.00000 61 D15 -0.01634 0.00559 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00420 0.01046 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01633 -0.00559 0.000001000.00000 66 D20 -0.05566 0.03207 0.000001000.00000 67 D21 -0.05452 0.03761 0.000001000.00000 68 D22 0.00539 -0.02241 0.000001000.00000 69 D23 0.00653 -0.01687 0.000001000.00000 70 D24 -0.16476 0.12095 0.000001000.00000 71 D25 -0.16362 0.12649 0.000001000.00000 72 D26 0.00433 0.00362 0.000001000.00000 73 D27 -0.16583 0.12017 0.000001000.00000 74 D28 0.00620 0.00273 0.000001000.00000 75 D29 -0.16396 0.11928 0.000001000.00000 76 D30 0.05707 -0.06849 0.000001000.00000 77 D31 0.05522 -0.06760 0.000001000.00000 78 D32 -0.00001 0.00000 0.000001000.00000 79 D33 -0.00374 -0.00342 0.000001000.00000 80 D34 0.01249 -0.00477 0.000001000.00000 81 D35 -0.01250 0.00478 0.000001000.00000 82 D36 -0.01623 0.00135 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00374 0.00343 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01624 -0.00135 0.000001000.00000 87 D41 -0.05707 0.06848 0.000001000.00000 88 D42 -0.05520 0.06759 0.000001000.00000 RFO step: Lambda0=4.369275856D-06 Lambda=-1.09750194D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00485709 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 -0.00128 0.00000 -0.00015 -0.00015 2.61468 R2 2.02967 0.00000 0.00000 0.00008 0.00008 2.02975 R3 2.02994 0.00019 0.00000 0.00068 0.00068 2.03062 R4 2.61557 -0.00123 0.00000 -0.00240 -0.00240 2.61317 R5 2.03509 -0.00058 0.00000 0.00028 0.00028 2.03537 R6 3.99161 0.00243 0.00000 0.00802 0.00803 3.99963 R7 2.02987 -0.00005 0.00000 -0.00008 -0.00008 2.02980 R8 2.03052 0.00003 0.00000 0.00019 0.00019 2.03071 R9 2.61557 -0.00123 0.00000 -0.00240 -0.00240 2.61317 R10 2.03052 0.00003 0.00000 0.00019 0.00019 2.03071 R11 2.02987 -0.00005 0.00000 -0.00008 -0.00008 2.02980 R12 2.61483 -0.00128 0.00000 -0.00014 -0.00015 2.61468 R13 2.03509 -0.00058 0.00000 0.00028 0.00028 2.03537 R14 2.02994 0.00019 0.00000 0.00068 0.00068 2.03062 R15 2.02967 0.00000 0.00000 0.00008 0.00008 2.02975 R16 3.98802 0.00309 0.00000 -0.00073 -0.00073 3.98729 A1 2.09050 -0.00027 0.00000 -0.00389 -0.00390 2.08660 A2 2.06824 0.00007 0.00000 0.00058 0.00056 2.06880 A3 1.99982 0.00003 0.00000 -0.00139 -0.00141 1.99841 A4 2.10941 0.00126 0.00000 -0.00019 -0.00019 2.10922 A5 2.05358 -0.00066 0.00000 -0.00063 -0.00062 2.05296 A6 2.05243 -0.00063 0.00000 0.00029 0.00029 2.05272 A7 1.80632 0.00013 0.00000 0.00271 0.00271 1.80903 A8 2.08876 -0.00029 0.00000 -0.00179 -0.00179 2.08696 A9 2.06889 0.00019 0.00000 0.00174 0.00174 2.07063 A10 1.75849 0.00061 0.00000 0.00148 0.00148 1.75997 A11 1.61317 -0.00067 0.00000 -0.00410 -0.00410 1.60907 A12 1.99922 0.00007 0.00000 -0.00006 -0.00006 1.99916 A13 1.80632 0.00013 0.00000 0.00271 0.00271 1.80903 A14 1.61317 -0.00067 0.00000 -0.00410 -0.00410 1.60907 A15 1.75849 0.00061 0.00000 0.00148 0.00148 1.75997 A16 2.06889 0.00019 0.00000 0.00174 0.00174 2.07063 A17 2.08876 -0.00029 0.00000 -0.00179 -0.00179 2.08696 A18 1.99922 0.00007 0.00000 -0.00006 -0.00006 1.99916 A19 2.10941 0.00126 0.00000 -0.00019 -0.00019 2.10922 A20 2.05243 -0.00063 0.00000 0.00029 0.00029 2.05272 A21 2.05358 -0.00066 0.00000 -0.00063 -0.00062 2.05296 A22 2.06824 0.00007 0.00000 0.00058 0.00056 2.06880 A23 2.09050 -0.00027 0.00000 -0.00389 -0.00390 2.08660 A24 1.99982 0.00003 0.00000 -0.00139 -0.00141 1.99841 A25 1.80709 0.00001 0.00000 0.00423 0.00422 1.81132 A26 1.76341 0.00054 0.00000 0.00049 0.00050 1.76391 A27 1.60365 -0.00022 0.00000 0.00454 0.00453 1.60818 A28 1.80709 0.00001 0.00000 0.00423 0.00422 1.81132 A29 1.60364 -0.00022 0.00000 0.00454 0.00453 1.60818 A30 1.76341 0.00054 0.00000 0.00049 0.00050 1.76391 D1 3.07752 -0.00032 0.00000 -0.00492 -0.00493 3.07259 D2 0.33231 -0.00010 0.00000 -0.00353 -0.00353 0.32878 D3 -0.60731 -0.00063 0.00000 -0.01475 -0.01475 -0.62205 D4 2.93067 -0.00041 0.00000 -0.01335 -0.01335 2.91732 D5 -1.13310 0.00080 0.00000 0.00744 0.00744 -1.12566 D6 -3.06960 0.00009 0.00000 0.00454 0.00455 -3.06506 D7 0.61879 0.00015 0.00000 0.00478 0.00478 0.62356 D8 1.61236 0.00057 0.00000 0.00584 0.00584 1.61820 D9 -0.32414 -0.00014 0.00000 0.00295 0.00295 -0.32119 D10 -2.91894 -0.00008 0.00000 0.00318 0.00318 -2.91576 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09663 0.00002 0.00000 0.00109 0.00108 2.09771 D13 -2.16983 0.00002 0.00000 0.00028 0.00028 -2.16956 D14 2.16983 -0.00002 0.00000 -0.00029 -0.00028 2.16955 D15 -2.01672 0.00000 0.00000 0.00080 0.00080 -2.01592 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09663 -0.00002 0.00000 -0.00109 -0.00109 -2.09772 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01672 0.00000 0.00000 -0.00081 -0.00081 2.01591 D20 1.13310 -0.00080 0.00000 -0.00743 -0.00743 1.12567 D21 -1.61236 -0.00057 0.00000 -0.00584 -0.00583 -1.61820 D22 -0.61879 -0.00015 0.00000 -0.00477 -0.00477 -0.62356 D23 2.91894 0.00008 0.00000 -0.00318 -0.00317 2.91576 D24 3.06960 -0.00009 0.00000 -0.00454 -0.00454 3.06506 D25 0.32414 0.00014 0.00000 -0.00294 -0.00294 0.32120 D26 0.60731 0.00063 0.00000 0.01475 0.01475 0.62206 D27 -3.07752 0.00032 0.00000 0.00493 0.00493 -3.07259 D28 -2.93067 0.00041 0.00000 0.01335 0.01335 -2.91732 D29 -0.33231 0.00010 0.00000 0.00353 0.00354 -0.32878 D30 1.13350 -0.00086 0.00000 -0.00666 -0.00666 1.12684 D31 -1.61171 -0.00064 0.00000 -0.00526 -0.00526 -1.61697 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09324 -0.00001 0.00000 -0.00271 -0.00272 -2.09595 D34 2.17415 -0.00006 0.00000 -0.00239 -0.00239 2.17176 D35 -2.17415 0.00006 0.00000 0.00238 0.00239 -2.17177 D36 2.01580 0.00005 0.00000 -0.00032 -0.00033 2.01547 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09324 0.00001 0.00000 0.00270 0.00271 2.09594 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01580 -0.00005 0.00000 0.00031 0.00032 -2.01548 D41 -1.13350 0.00086 0.00000 0.00666 0.00666 -1.12684 D42 1.61172 0.00064 0.00000 0.00526 0.00526 1.61698 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.022665 0.001800 NO RMS Displacement 0.004859 0.001200 NO Predicted change in Energy=-5.279235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084916 -0.583438 0.230351 2 6 0 0.090433 0.340746 1.245028 3 6 0 1.185211 0.270341 2.086885 4 6 0 0.908698 -1.559548 3.113860 5 6 0 -0.271350 -2.053413 2.588688 6 6 0 -0.360582 -2.407677 1.254159 7 1 0 -0.974388 -0.547929 -0.370705 8 1 0 -0.782137 0.860729 1.603245 9 1 0 -1.186182 -1.813123 3.103879 10 1 0 0.497765 -2.848965 0.781743 11 1 0 -1.303919 -2.728610 0.853152 12 1 0 0.783927 -0.955282 -0.281035 13 1 0 1.265023 0.954471 2.911102 14 1 0 2.126792 -0.051903 1.681476 15 1 0 1.839532 -1.952898 2.748352 16 1 0 0.935737 -1.224678 4.134089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383630 0.000000 3 C 2.406009 1.382831 0.000000 4 C 3.202293 2.788047 2.116513 0.000000 5 C 2.785200 2.769171 2.788047 1.382831 0.000000 6 C 2.109982 2.785198 3.202295 2.406009 1.383630 7 H 1.074100 2.129361 3.372415 4.087979 3.393928 8 H 2.111060 1.077070 2.110196 3.316416 3.118368 9 H 3.313922 3.118369 3.316414 2.110195 1.077070 10 H 2.403365 3.248817 3.450514 2.696337 2.118842 11 H 2.544723 3.393926 4.087979 3.372415 2.129361 12 H 1.074556 2.118842 2.696336 3.450509 3.248816 13 H 3.372525 2.128879 1.074122 2.547227 3.392897 14 H 2.698137 2.119297 1.074603 2.410076 3.252715 15 H 3.452427 3.252713 2.410076 1.074603 2.119297 16 H 4.085596 3.392900 2.547227 1.074122 2.128879 6 7 8 9 10 6 C 0.000000 7 H 2.544721 0.000000 8 H 3.313917 2.432644 0.000000 9 H 2.111060 3.703823 3.092675 0.000000 10 H 1.074556 2.964817 4.009345 3.049748 0.000000 11 H 1.074100 2.522258 3.703815 2.432643 1.807111 12 H 2.403367 1.807111 3.049748 4.009347 2.190301 13 H 4.085595 4.247637 2.431078 3.702046 4.425944 14 H 3.452434 3.751640 3.049735 4.012595 3.359584 15 H 2.698136 4.429515 4.012595 3.049735 2.543782 16 H 3.372525 4.939609 3.702052 2.431078 3.750780 11 12 13 14 15 11 H 0.000000 12 H 2.964822 0.000000 13 H 4.939606 3.750780 0.000000 14 H 4.429521 2.543782 1.807599 0.000000 15 H 3.751640 3.359572 2.968053 2.198755 0.000000 16 H 4.247637 4.425939 2.520479 2.968050 1.807599 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 -1.054990 1.203100 0.179892 2 6 0 -1.384585 0.000004 -0.418740 3 6 0 -1.058258 -1.202907 0.180205 4 6 0 1.058256 -1.202908 0.180209 5 6 0 1.384586 0.000001 -0.418740 6 6 0 1.054992 1.203099 0.179889 7 1 0 -1.261128 2.124053 -0.332985 8 1 0 -1.546336 -0.000213 -1.483595 9 1 0 1.546338 -0.000221 -1.483595 10 1 0 1.095152 1.271185 1.251533 11 1 0 1.261130 2.124050 -0.332992 12 1 0 -1.095149 1.271181 1.251537 13 1 0 -1.260240 -2.123584 -0.334862 14 1 0 -1.099380 -1.272598 1.251757 15 1 0 1.099375 -1.272594 1.251762 16 1 0 1.260239 -2.123587 -0.334854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5475802 3.8101516 2.4082675 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 229.4942178869 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) = -231.602638773 A.U. after 10 cycles Convg = 0.7825D-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 -0.000832562 0.001504310 -0.000967544 2 6 0.001490700 -0.001300058 0.000493868 3 6 -0.000644981 0.002973420 -0.000802977 4 6 -0.001396467 -0.001999775 0.001988101 5 6 0.001796105 0.000721085 -0.000640487 6 6 -0.001266588 -0.001368360 0.000644666 7 1 -0.000054347 0.000097244 -0.000064899 8 1 0.000646602 0.000077154 -0.000519306 9 1 0.000541248 -0.000619972 -0.000128136 10 1 -0.000034450 0.000007354 -0.000032851 11 1 -0.000082666 -0.000090299 0.000040319 12 1 -0.000039118 -0.000023457 -0.000015582 13 1 0.000052292 0.000178007 -0.000101815 14 1 -0.000147508 -0.000388869 0.000228546 15 1 -0.000025641 0.000417544 -0.000224010 16 1 -0.000002618 -0.000185327 0.000102107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973420 RMS 0.000888186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002143700 RMS 0.000503946 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 --- -0.18140 0.00586 0.00969 0.01390 0.02004 Eigenvalues --- 0.03318 0.04155 0.04554 0.05296 0.06212 Eigenvalues --- 0.06419 0.06448 0.06648 0.06711 0.07191 Eigenvalues --- 0.07874 0.08137 0.08273 0.08325 0.08645 Eigenvalues --- 0.09868 0.09996 0.14821 0.14823 0.15875 Eigenvalues --- 0.16015 0.19231 0.31663 0.34434 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34453 Eigenvalues --- 0.34495 0.34597 0.38533 0.39548 0.40447 Eigenvalues --- 0.40552 0.510451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19425 -0.00059 -0.00263 -0.16891 0.00547 R6 R7 R8 R9 R10 1 0.58843 -0.00267 -0.00190 -0.16891 -0.00190 R11 R12 R13 R14 R15 1 -0.00267 0.19425 0.00547 -0.00263 -0.00059 R16 A1 A2 A3 A4 1 -0.57834 -0.03334 -0.02266 -0.00631 -0.01463 A5 A6 A7 A8 A9 1 0.01754 -0.00217 -0.09786 0.03055 0.03122 A10 A11 A12 A13 A14 1 -0.02245 -0.01240 0.00960 -0.09786 -0.01241 A15 A16 A17 A18 A19 1 -0.02244 0.03122 0.03055 0.00960 -0.01462 A20 A21 A22 A23 A24 1 -0.00218 0.01754 -0.02266 -0.03335 -0.00631 A25 A26 A27 A28 A29 1 0.09795 0.00063 0.01646 0.09796 0.01645 A30 D1 D2 D3 D4 1 0.00064 0.11190 0.11010 -0.01195 -0.01376 D5 D6 D7 D8 D9 1 0.04214 0.12417 -0.02043 0.04828 0.13031 D10 D11 D12 D13 D14 1 -0.01429 0.00000 0.01072 0.01472 -0.01472 D15 D16 D17 D18 D19 1 -0.00400 0.00000 -0.01073 0.00000 0.00399 D20 D21 D22 D23 D24 1 -0.04215 -0.04829 0.02043 0.01429 -0.12417 D25 D26 D27 D28 D29 1 -0.13031 0.01195 -0.11191 0.01376 -0.11010 D30 D31 D32 D33 D34 1 0.05821 0.05640 -0.00001 0.00052 0.00307 D35 D36 D37 D38 D39 1 -0.00308 -0.00255 0.00000 -0.00054 0.00000 D40 D41 D42 1 0.00254 -0.05820 -0.05639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.19425 0.00058 -0.18140 2 R2 0.00415 -0.00059 0.00000 0.00586 3 R3 0.00306 -0.00263 -0.00123 0.00969 4 R4 -0.05303 -0.16891 0.00000 0.01390 5 R5 0.00004 0.00547 0.00000 0.02004 6 R6 0.58375 0.58843 0.00037 0.03318 7 R7 -0.00403 -0.00267 0.00000 0.04155 8 R8 -0.00295 -0.00190 -0.00047 0.04554 9 R9 -0.05304 -0.16891 0.00000 0.05296 10 R10 -0.00295 -0.00190 0.00000 0.06212 11 R11 -0.00403 -0.00267 -0.00026 0.06419 12 R12 0.05323 0.19425 0.00000 0.06448 13 R13 0.00004 0.00547 0.00000 0.06648 14 R14 0.00306 -0.00263 0.00011 0.06711 15 R15 0.00415 -0.00059 0.00008 0.07191 16 R16 -0.58171 -0.57834 0.00000 0.07874 17 A1 -0.04535 -0.03334 0.00025 0.08137 18 A2 -0.01612 -0.02266 0.00000 0.08273 19 A3 -0.02190 -0.00631 0.00021 0.08325 20 A4 0.00015 -0.01463 0.00000 0.08645 21 A5 -0.00675 0.01754 0.00023 0.09868 22 A6 0.00681 -0.00217 -0.00010 0.09996 23 A7 -0.11040 -0.09786 0.00001 0.14821 24 A8 0.04486 0.03055 0.00000 0.14823 25 A9 0.01587 0.03122 0.00020 0.15875 26 A10 -0.04270 -0.02245 0.00000 0.16015 27 A11 -0.00027 -0.01240 0.00000 0.19231 28 A12 0.02169 0.00960 0.00176 0.31663 29 A13 -0.11041 -0.09786 -0.00007 0.34434 30 A14 -0.00028 -0.01241 0.00000 0.34436 31 A15 -0.04268 -0.02244 0.00000 0.34436 32 A16 0.01587 0.03122 0.00007 0.34439 33 A17 0.04485 0.03055 0.00000 0.34441 34 A18 0.02170 0.00960 0.00000 0.34441 35 A19 0.00016 -0.01462 -0.00013 0.34453 36 A20 0.00681 -0.00218 -0.00002 0.34495 37 A21 -0.00675 0.01754 0.00000 0.34597 38 A22 -0.01612 -0.02266 0.00000 0.38533 39 A23 -0.04536 -0.03335 0.00089 0.39548 40 A24 -0.02189 -0.00631 0.00211 0.40447 41 A25 0.10915 0.09795 0.00000 0.40552 42 A26 0.04281 0.00063 -0.00338 0.51045 43 A27 0.00159 0.01646 0.000001000.00000 44 A28 0.10915 0.09796 0.000001000.00000 45 A29 0.00158 0.01645 0.000001000.00000 46 A30 0.04284 0.00064 0.000001000.00000 47 D1 0.16589 0.11190 0.000001000.00000 48 D2 0.16380 0.11010 0.000001000.00000 49 D3 -0.00394 -0.01195 0.000001000.00000 50 D4 -0.00603 -0.01376 0.000001000.00000 51 D5 0.05502 0.04214 0.000001000.00000 52 D6 0.16422 0.12417 0.000001000.00000 53 D7 -0.00592 -0.02043 0.000001000.00000 54 D8 0.05413 0.04828 0.000001000.00000 55 D9 0.16333 0.13031 0.000001000.00000 56 D10 -0.00681 -0.01429 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00398 0.01072 0.000001000.00000 59 D13 0.01253 0.01472 0.000001000.00000 60 D14 -0.01253 -0.01472 0.000001000.00000 61 D15 -0.01651 -0.00400 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00397 -0.01073 0.000001000.00000 64 D18 -0.00001 0.00000 0.000001000.00000 65 D19 0.01650 0.00399 0.000001000.00000 66 D20 -0.05502 -0.04215 0.000001000.00000 67 D21 -0.05415 -0.04829 0.000001000.00000 68 D22 0.00593 0.02043 0.000001000.00000 69 D23 0.00680 0.01429 0.000001000.00000 70 D24 -0.16420 -0.12417 0.000001000.00000 71 D25 -0.16333 -0.13031 0.000001000.00000 72 D26 0.00393 0.01195 0.000001000.00000 73 D27 -0.16591 -0.11191 0.000001000.00000 74 D28 0.00604 0.01376 0.000001000.00000 75 D29 -0.16380 -0.11010 0.000001000.00000 76 D30 0.05747 0.05821 0.000001000.00000 77 D31 0.05538 0.05640 0.000001000.00000 78 D32 -0.00001 -0.00001 0.000001000.00000 79 D33 -0.00385 0.00052 0.000001000.00000 80 D34 0.01252 0.00307 0.000001000.00000 81 D35 -0.01253 -0.00308 0.000001000.00000 82 D36 -0.01637 -0.00255 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00384 -0.00054 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01637 0.00254 0.000001000.00000 87 D41 -0.05747 -0.05820 0.000001000.00000 88 D42 -0.05536 -0.05639 0.000001000.00000 RFO step: Lambda0=1.876828976D-06 Lambda=-2.10853860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01525855 RMS(Int)= 0.00016083 Iteration 2 RMS(Cart)= 0.00016004 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61468 0.00018 0.00000 0.00197 0.00197 2.61665 R2 2.02975 0.00008 0.00000 0.00107 0.00107 2.03082 R3 2.03062 -0.00002 0.00000 0.00037 0.00037 2.03099 R4 2.61317 -0.00063 0.00000 0.00017 0.00017 2.61334 R5 2.03537 -0.00066 0.00000 -0.00181 -0.00181 2.03356 R6 3.99963 0.00214 0.00000 -0.00175 -0.00176 3.99787 R7 2.02980 0.00004 0.00000 0.00056 0.00056 2.03036 R8 2.03071 -0.00010 0.00000 -0.00073 -0.00073 2.02998 R9 2.61317 -0.00063 0.00000 0.00017 0.00017 2.61334 R10 2.03071 -0.00010 0.00000 -0.00073 -0.00073 2.02998 R11 2.02980 0.00004 0.00000 0.00056 0.00056 2.03036 R12 2.61468 0.00018 0.00000 0.00197 0.00197 2.61665 R13 2.03537 -0.00066 0.00000 -0.00181 -0.00181 2.03356 R14 2.03062 -0.00002 0.00000 0.00037 0.00037 2.03099 R15 2.02975 0.00008 0.00000 0.00107 0.00107 2.03082 R16 3.98729 0.00146 0.00000 -0.00422 -0.00422 3.98307 A1 2.08660 -0.00003 0.00000 -0.00472 -0.00472 2.08189 A2 2.06880 0.00006 0.00000 0.00354 0.00352 2.07232 A3 1.99841 -0.00001 0.00000 -0.00355 -0.00356 1.99486 A4 2.10922 0.00184 0.00000 0.01741 0.01730 2.12652 A5 2.05296 -0.00087 0.00000 -0.00691 -0.00699 2.04597 A6 2.05272 -0.00087 0.00000 -0.00292 -0.00298 2.04974 A7 1.80903 -0.00030 0.00000 0.00092 0.00085 1.80988 A8 2.08696 -0.00001 0.00000 0.00179 0.00177 2.08873 A9 2.07063 0.00012 0.00000 0.00175 0.00173 2.07236 A10 1.75997 0.00053 0.00000 0.00821 0.00823 1.76820 A11 1.60907 -0.00047 0.00000 -0.01535 -0.01534 1.59373 A12 1.99916 0.00001 0.00000 -0.00071 -0.00068 1.99847 A13 1.80903 -0.00030 0.00000 0.00092 0.00085 1.80987 A14 1.60907 -0.00047 0.00000 -0.01535 -0.01533 1.59374 A15 1.75997 0.00053 0.00000 0.00820 0.00823 1.76820 A16 2.07063 0.00012 0.00000 0.00175 0.00172 2.07236 A17 2.08696 -0.00001 0.00000 0.00179 0.00178 2.08874 A18 1.99916 0.00001 0.00000 -0.00071 -0.00068 1.99847 A19 2.10922 0.00184 0.00000 0.01741 0.01730 2.12652 A20 2.05272 -0.00087 0.00000 -0.00292 -0.00298 2.04974 A21 2.05296 -0.00087 0.00000 -0.00691 -0.00699 2.04597 A22 2.06880 0.00006 0.00000 0.00355 0.00352 2.07232 A23 2.08660 -0.00003 0.00000 -0.00473 -0.00472 2.08188 A24 1.99841 -0.00001 0.00000 -0.00355 -0.00356 1.99486 A25 1.81132 -0.00024 0.00000 0.00123 0.00116 1.81248 A26 1.76391 0.00043 0.00000 -0.00103 -0.00101 1.76290 A27 1.60818 -0.00022 0.00000 0.00930 0.00930 1.61748 A28 1.81132 -0.00024 0.00000 0.00123 0.00116 1.81248 A29 1.60818 -0.00022 0.00000 0.00930 0.00930 1.61748 A30 1.76391 0.00043 0.00000 -0.00103 -0.00100 1.76291 D1 3.07259 -0.00009 0.00000 -0.01452 -0.01455 3.05804 D2 0.32878 -0.00015 0.00000 -0.03475 -0.03475 0.29403 D3 -0.62205 -0.00006 0.00000 -0.02484 -0.02485 -0.64691 D4 2.91732 -0.00012 0.00000 -0.04507 -0.04505 2.87227 D5 -1.12566 0.00047 0.00000 0.01197 0.01198 -1.11368 D6 -3.06506 0.00003 0.00000 0.00024 0.00024 -3.06482 D7 0.62356 -0.00023 0.00000 -0.00516 -0.00517 0.61839 D8 1.61820 0.00054 0.00000 0.03131 0.03135 1.64955 D9 -0.32119 0.00009 0.00000 0.01958 0.01961 -0.30159 D10 -2.91576 -0.00017 0.00000 0.01419 0.01419 -2.90157 D11 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D12 2.09771 -0.00007 0.00000 -0.00268 -0.00267 2.09505 D13 -2.16956 -0.00010 0.00000 -0.00585 -0.00587 -2.17542 D14 2.16955 0.00010 0.00000 0.00579 0.00581 2.17536 D15 -2.01592 0.00003 0.00000 0.00314 0.00317 -2.01275 D16 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D17 -2.09772 0.00007 0.00000 0.00263 0.00261 -2.09512 D18 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D19 2.01591 -0.00003 0.00000 -0.00320 -0.00323 2.01268 D20 1.12567 -0.00047 0.00000 -0.01194 -0.01195 1.11371 D21 -1.61820 -0.00054 0.00000 -0.03128 -0.03132 -1.64952 D22 -0.62356 0.00023 0.00000 0.00518 0.00520 -0.61836 D23 2.91576 0.00017 0.00000 -0.01416 -0.01417 2.90160 D24 3.06506 -0.00003 0.00000 -0.00022 -0.00022 3.06484 D25 0.32120 -0.00009 0.00000 -0.01956 -0.01959 0.30161 D26 0.62206 0.00006 0.00000 0.02487 0.02488 0.64694 D27 -3.07259 0.00009 0.00000 0.01455 0.01458 -3.05801 D28 -2.91732 0.00012 0.00000 0.04509 0.04507 -2.87224 D29 -0.32878 0.00015 0.00000 0.03477 0.03477 -0.29401 D30 1.12684 -0.00045 0.00000 -0.01181 -0.01183 1.11501 D31 -1.61697 -0.00051 0.00000 -0.03204 -0.03202 -1.64899 D32 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D33 -2.09595 0.00005 0.00000 -0.00680 -0.00682 -2.10277 D34 2.17176 0.00006 0.00000 -0.00520 -0.00521 2.16655 D35 -2.17177 -0.00006 0.00000 0.00514 0.00515 -2.16661 D36 2.01547 -0.00001 0.00000 -0.00163 -0.00164 2.01384 D37 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D38 2.09594 -0.00005 0.00000 0.00675 0.00676 2.10270 D39 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D40 -2.01548 0.00001 0.00000 0.00157 0.00157 -2.01391 D41 -1.12684 0.00045 0.00000 0.01183 0.01185 -1.11498 D42 1.61698 0.00051 0.00000 0.03206 0.03204 1.64902 Item Value Threshold Converged? Maximum Force 0.002144 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.061594 0.001800 NO RMS Displacement 0.015225 0.001200 NO Predicted change in Energy=-1.065412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087051 -0.586537 0.226558 2 6 0 0.100184 0.337584 1.240590 3 6 0 1.186213 0.273856 2.094373 4 6 0 0.909840 -1.555240 3.120880 5 6 0 -0.261776 -2.057772 2.584929 6 6 0 -0.362449 -2.408840 1.249288 7 1 0 -0.984215 -0.544829 -0.363577 8 1 0 -0.765941 0.878891 1.579458 9 1 0 -1.177641 -1.845717 3.108608 10 1 0 0.484623 -2.864160 0.769451 11 1 0 -1.313249 -2.721910 0.858302 12 1 0 0.773150 -0.955123 -0.301922 13 1 0 1.260613 0.965752 2.912981 14 1 0 2.130476 -0.058849 1.704992 15 1 0 1.847648 -1.930566 2.755380 16 1 0 0.929220 -1.227717 4.143977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384673 0.000000 3 C 2.418721 1.382920 0.000000 4 C 3.210807 2.788157 2.115583 0.000000 5 C 2.785134 2.770558 2.788154 1.382919 0.000000 6 C 2.107749 2.785131 3.210823 2.418721 1.384673 7 H 1.074664 2.127892 3.379722 4.092654 3.391843 8 H 2.106825 1.076112 2.107632 3.333050 3.144701 9 H 3.328834 3.144699 3.333027 2.107631 1.076112 10 H 2.410210 3.258978 3.477757 2.724573 2.122106 11 H 2.542141 3.391820 4.092652 3.379719 2.127890 12 H 1.074752 2.122103 2.724563 3.477700 3.258958 13 H 3.382702 2.130278 1.074418 2.553755 3.401026 14 H 2.716919 2.120121 1.074217 2.394552 3.239267 15 H 3.456069 3.239248 2.394557 1.074217 2.120118 16 H 4.097571 3.401048 2.553751 1.074418 2.130280 6 7 8 9 10 6 C 0.000000 7 H 2.542138 0.000000 8 H 3.328813 2.418679 0.000000 9 H 2.106826 3.712923 3.151395 0.000000 10 H 1.074752 2.969939 4.028705 3.044997 0.000000 11 H 1.074664 2.518122 3.712868 2.418673 1.805678 12 H 2.410214 1.805679 3.044997 4.028704 2.208056 13 H 4.097570 4.249346 2.427499 3.726622 4.457029 14 H 3.456125 3.770471 3.047023 4.013312 3.384352 15 H 2.716908 4.434818 4.013314 3.047022 2.583282 16 H 3.382704 4.944250 3.726678 2.427504 3.776644 11 12 13 14 15 11 H 0.000000 12 H 2.969969 0.000000 13 H 4.944221 3.776637 0.000000 14 H 4.434864 2.583282 1.807127 0.000000 15 H 3.770464 3.384247 2.959410 2.164864 0.000000 16 H 4.249346 4.456981 2.537021 2.959378 1.807127 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 1.053850 -1.209143 0.177415 2 6 0 1.385279 0.000424 -0.409459 3 6 0 1.057816 1.209574 0.176365 4 6 0 -1.057767 1.209607 0.176395 5 6 0 -1.385279 0.000485 -0.409459 6 6 0 -1.053900 -1.209111 0.177386 7 1 0 1.259027 -2.122880 -0.349737 8 1 0 1.575698 -0.002054 -1.468586 9 1 0 -1.575696 -0.001958 -1.468587 10 1 0 -1.104067 -1.295161 1.247513 11 1 0 -1.259094 -2.122823 -0.349803 12 1 0 1.103989 -1.295157 1.247546 13 1 0 1.268545 2.126449 -0.342584 14 1 0 1.082470 1.288034 1.247430 15 1 0 -1.082394 1.288030 1.247462 16 1 0 -1.268476 2.126506 -0.342518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5224097 3.8155705 2.3956941 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 229.2530526142 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) = -231.602603544 A.U. after 14 cycles Convg = 0.1488D-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 0.000436248 0.000362649 -0.000246366 2 6 0.001281710 0.001705237 0.000656088 3 6 -0.000956980 0.002492174 -0.003638545 4 6 -0.001948729 -0.004070479 0.000044514 5 6 0.000936099 -0.000583036 0.001940361 6 6 0.000308012 -0.000484520 0.000228980 7 1 0.000392058 0.000538863 -0.000022886 8 1 -0.000335657 -0.000474447 0.000852931 9 1 -0.000108917 0.001026226 0.000010707 10 1 0.000368332 0.001052633 -0.000287227 11 1 0.000254139 -0.000374947 0.000489655 12 1 0.000081439 -0.000845115 0.000777539 13 1 -0.000365916 -0.000016689 -0.000337906 14 1 0.000039473 0.000025195 -0.000166730 15 1 0.000011443 -0.000161448 -0.000061779 16 1 -0.000392753 -0.000192297 -0.000239336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070479 RMS 0.001096294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003678872 RMS 0.000709800 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 --- -0.18547 0.00587 0.01385 0.01670 0.01983 Eigenvalues --- 0.03319 0.04105 0.04217 0.05296 0.06218 Eigenvalues --- 0.06372 0.06437 0.06661 0.06803 0.07163 Eigenvalues --- 0.07862 0.08121 0.08282 0.08332 0.08674 Eigenvalues --- 0.09881 0.10008 0.14959 0.14959 0.16019 Eigenvalues --- 0.16334 0.19339 0.31320 0.34433 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34454 Eigenvalues --- 0.34497 0.34597 0.38515 0.39700 0.40150 Eigenvalues --- 0.40609 0.498811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19350 -0.00037 -0.00218 -0.17180 0.00552 R6 R7 R8 R9 R10 1 0.58841 -0.00283 -0.00212 -0.17181 -0.00212 R11 R12 R13 R14 R15 1 -0.00283 0.19350 0.00552 -0.00219 -0.00037 R16 A1 A2 A3 A4 1 -0.57688 -0.03936 -0.02027 -0.00952 -0.00819 A5 A6 A7 A8 A9 1 0.01568 -0.00207 -0.09241 0.02955 0.03162 A10 A11 A12 A13 A14 1 -0.01538 -0.02368 0.00855 -0.09241 -0.02368 A15 A16 A17 A18 A19 1 -0.01538 0.03162 0.02955 0.00855 -0.00819 A20 A21 A22 A23 A24 1 -0.00207 0.01569 -0.02027 -0.03936 -0.00952 A25 A26 A27 A28 A29 1 0.10274 0.00096 0.02222 0.10274 0.02221 A30 D1 D2 D3 D4 1 0.00098 0.09641 0.08050 -0.03908 -0.05500 D5 D6 D7 D8 D9 1 0.05494 0.12541 -0.01758 0.07453 0.14499 D10 D11 D12 D13 D14 1 0.00200 -0.00002 0.01049 0.01193 -0.01198 D15 D16 D17 D18 D19 1 -0.00147 -0.00003 -0.01054 -0.00003 0.00141 D20 D21 D22 D23 D24 1 -0.05492 -0.07451 0.01761 -0.00198 -0.12539 D25 D26 D27 D28 D29 1 -0.14498 0.03910 -0.09640 0.05502 -0.08048 D30 D31 D32 D33 D34 1 0.04251 0.02659 -0.00003 -0.00620 -0.00182 D35 D36 D37 D38 D39 1 0.00176 -0.00441 -0.00003 0.00614 -0.00003 D40 D41 D42 1 0.00435 -0.04248 -0.02656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05303 0.19350 0.00272 -0.18547 2 R2 0.00411 -0.00037 0.00000 0.00587 3 R3 0.00303 -0.00218 0.00000 0.01385 4 R4 -0.05295 -0.17180 0.00090 0.01670 5 R5 0.00002 0.00552 0.00000 0.01983 6 R6 0.58395 0.58841 -0.00072 0.03319 7 R7 -0.00407 -0.00283 0.00000 0.04105 8 R8 -0.00298 -0.00212 0.00027 0.04217 9 R9 -0.05295 -0.17181 0.00000 0.05296 10 R10 -0.00298 -0.00212 0.00000 0.06218 11 R11 -0.00407 -0.00283 -0.00017 0.06372 12 R12 0.05303 0.19350 0.00000 0.06437 13 R13 0.00002 0.00552 0.00000 0.06661 14 R14 0.00303 -0.00219 -0.00092 0.06803 15 R15 0.00412 -0.00037 -0.00012 0.07163 16 R16 -0.58304 -0.57688 0.00000 0.07862 17 A1 -0.04551 -0.03936 -0.00020 0.08121 18 A2 -0.01710 -0.02027 0.00000 0.08282 19 A3 -0.02231 -0.00952 0.00062 0.08332 20 A4 -0.00005 -0.00819 0.00000 0.08674 21 A5 -0.00648 0.01568 0.00072 0.09881 22 A6 0.00660 -0.00207 0.00091 0.10008 23 A7 -0.11014 -0.09241 0.00009 0.14959 24 A8 0.04546 0.02955 0.00014 0.14959 25 A9 0.01481 0.03162 0.00000 0.16019 26 A10 -0.04315 -0.01538 -0.00398 0.16334 27 A11 0.00024 -0.02368 0.00000 0.19339 28 A12 0.02116 0.00855 -0.00044 0.31320 29 A13 -0.11014 -0.09241 0.00000 0.34433 30 A14 0.00023 -0.02368 0.00000 0.34436 31 A15 -0.04313 -0.01538 0.00000 0.34436 32 A16 0.01480 0.03162 0.00008 0.34439 33 A17 0.04546 0.02955 0.00000 0.34441 34 A18 0.02117 0.00855 0.00000 0.34441 35 A19 -0.00005 -0.00819 0.00035 0.34454 36 A20 0.00660 -0.00207 -0.00030 0.34497 37 A21 -0.00648 0.01569 0.00000 0.34597 38 A22 -0.01710 -0.02027 0.00000 0.38515 39 A23 -0.04551 -0.03936 -0.00247 0.39700 40 A24 -0.02230 -0.00952 -0.00100 0.40150 41 A25 0.10967 0.10274 0.00000 0.40609 42 A26 0.04400 0.00096 -0.00307 0.49881 43 A27 0.00002 0.02222 0.000001000.00000 44 A28 0.10966 0.10274 0.000001000.00000 45 A29 0.00001 0.02221 0.000001000.00000 46 A30 0.04402 0.00098 0.000001000.00000 47 D1 0.16473 0.09641 0.000001000.00000 48 D2 0.16318 0.08050 0.000001000.00000 49 D3 -0.00498 -0.03908 0.000001000.00000 50 D4 -0.00653 -0.05500 0.000001000.00000 51 D5 0.05432 0.05494 0.000001000.00000 52 D6 0.16433 0.12541 0.000001000.00000 53 D7 -0.00598 -0.01758 0.000001000.00000 54 D8 0.05319 0.07453 0.000001000.00000 55 D9 0.16320 0.14499 0.000001000.00000 56 D10 -0.00711 0.00200 0.000001000.00000 57 D11 0.00000 -0.00002 0.000001000.00000 58 D12 -0.00294 0.01049 0.000001000.00000 59 D13 0.01368 0.01193 0.000001000.00000 60 D14 -0.01367 -0.01198 0.000001000.00000 61 D15 -0.01662 -0.00147 0.000001000.00000 62 D16 0.00000 -0.00003 0.000001000.00000 63 D17 0.00294 -0.01054 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01661 0.00141 0.000001000.00000 66 D20 -0.05431 -0.05492 0.000001000.00000 67 D21 -0.05320 -0.07451 0.000001000.00000 68 D22 0.00599 0.01761 0.000001000.00000 69 D23 0.00710 -0.00198 0.000001000.00000 70 D24 -0.16431 -0.12539 0.000001000.00000 71 D25 -0.16320 -0.14498 0.000001000.00000 72 D26 0.00496 0.03910 0.000001000.00000 73 D27 -0.16476 -0.09640 0.000001000.00000 74 D28 0.00654 0.05502 0.000001000.00000 75 D29 -0.16318 -0.08048 0.000001000.00000 76 D30 0.05541 0.04251 0.000001000.00000 77 D31 0.05386 0.02659 0.000001000.00000 78 D32 -0.00001 -0.00003 0.000001000.00000 79 D33 -0.00392 -0.00620 0.000001000.00000 80 D34 0.01268 -0.00182 0.000001000.00000 81 D35 -0.01269 0.00176 0.000001000.00000 82 D36 -0.01661 -0.00441 0.000001000.00000 83 D37 0.00000 -0.00003 0.000001000.00000 84 D38 0.00392 0.00614 0.000001000.00000 85 D39 0.00000 -0.00003 0.000001000.00000 86 D40 0.01661 0.00435 0.000001000.00000 87 D41 -0.05541 -0.04248 0.000001000.00000 88 D42 -0.05384 -0.02656 0.000001000.00000 RFO step: Lambda0=3.987100196D-05 Lambda=-2.32130156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00814126 RMS(Int)= 0.00004406 Iteration 2 RMS(Cart)= 0.00004653 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61665 -0.00036 0.00000 -0.00292 -0.00292 2.61373 R2 2.03082 -0.00029 0.00000 -0.00083 -0.00083 2.02999 R3 2.03099 -0.00003 0.00000 -0.00023 -0.00023 2.03076 R4 2.61334 -0.00281 0.00000 -0.00086 -0.00086 2.61248 R5 2.03356 0.00030 0.00000 0.00151 0.00151 2.03507 R6 3.99787 0.00368 0.00000 0.00694 0.00695 4.00482 R7 2.03036 -0.00029 0.00000 -0.00062 -0.00062 2.02973 R8 2.02998 0.00009 0.00000 0.00032 0.00032 2.03030 R9 2.61334 -0.00281 0.00000 -0.00086 -0.00086 2.61248 R10 2.02998 0.00009 0.00000 0.00032 0.00032 2.03030 R11 2.03036 -0.00029 0.00000 -0.00062 -0.00062 2.02973 R12 2.61665 -0.00036 0.00000 -0.00292 -0.00292 2.61373 R13 2.03356 0.00030 0.00000 0.00151 0.00151 2.03507 R14 2.03099 -0.00003 0.00000 -0.00023 -0.00023 2.03076 R15 2.03082 -0.00029 0.00000 -0.00083 -0.00083 2.02999 R16 3.98307 0.00070 0.00000 0.01791 0.01790 4.00097 A1 2.08189 -0.00028 0.00000 0.00205 0.00205 2.08393 A2 2.07232 0.00007 0.00000 0.00001 -0.00001 2.07231 A3 1.99486 0.00024 0.00000 0.00285 0.00283 1.99769 A4 2.12652 -0.00161 0.00000 -0.01122 -0.01125 2.11527 A5 2.04597 0.00090 0.00000 0.00493 0.00492 2.05089 A6 2.04974 0.00056 0.00000 0.00284 0.00282 2.05256 A7 1.80988 0.00030 0.00000 0.00089 0.00087 1.81074 A8 2.08873 -0.00031 0.00000 -0.00174 -0.00174 2.08699 A9 2.07236 0.00000 0.00000 -0.00086 -0.00087 2.07149 A10 1.76820 0.00007 0.00000 -0.00335 -0.00334 1.76486 A11 1.59373 -0.00008 0.00000 0.00643 0.00644 1.60017 A12 1.99847 0.00017 0.00000 0.00076 0.00076 1.99923 A13 1.80987 0.00030 0.00000 0.00089 0.00087 1.81074 A14 1.59374 -0.00008 0.00000 0.00643 0.00644 1.60018 A15 1.76820 0.00007 0.00000 -0.00335 -0.00334 1.76486 A16 2.07236 0.00000 0.00000 -0.00086 -0.00087 2.07149 A17 2.08874 -0.00031 0.00000 -0.00174 -0.00174 2.08700 A18 1.99847 0.00017 0.00000 0.00076 0.00076 1.99923 A19 2.12652 -0.00161 0.00000 -0.01122 -0.01125 2.11527 A20 2.04974 0.00056 0.00000 0.00284 0.00282 2.05256 A21 2.04597 0.00090 0.00000 0.00493 0.00492 2.05089 A22 2.07232 0.00007 0.00000 0.00001 -0.00001 2.07231 A23 2.08188 -0.00028 0.00000 0.00205 0.00205 2.08393 A24 1.99486 0.00024 0.00000 0.00285 0.00283 1.99769 A25 1.81248 0.00066 0.00000 -0.00107 -0.00110 1.81138 A26 1.76290 0.00004 0.00000 -0.00167 -0.00165 1.76125 A27 1.61748 -0.00077 0.00000 -0.00654 -0.00654 1.61094 A28 1.81248 0.00066 0.00000 -0.00107 -0.00110 1.81139 A29 1.61748 -0.00077 0.00000 -0.00654 -0.00655 1.61093 A30 1.76291 0.00004 0.00000 -0.00167 -0.00165 1.76126 D1 3.05804 0.00037 0.00000 0.00436 0.00434 3.06238 D2 0.29403 0.00067 0.00000 0.01382 0.01382 0.30784 D3 -0.64691 0.00049 0.00000 0.01466 0.01466 -0.63225 D4 2.87227 0.00079 0.00000 0.02412 0.02413 2.89640 D5 -1.11368 0.00019 0.00000 -0.00715 -0.00715 -1.12084 D6 -3.06482 0.00004 0.00000 -0.00275 -0.00274 -3.06756 D7 0.61839 0.00027 0.00000 0.00073 0.00073 0.61911 D8 1.64955 -0.00005 0.00000 -0.01621 -0.01621 1.63334 D9 -0.30159 -0.00019 0.00000 -0.01180 -0.01180 -0.31338 D10 -2.90157 0.00004 0.00000 -0.00832 -0.00833 -2.90989 D11 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D12 2.09505 0.00002 0.00000 0.00115 0.00116 2.09621 D13 -2.17542 0.00019 0.00000 0.00302 0.00302 -2.17240 D14 2.17536 -0.00019 0.00000 -0.00302 -0.00302 2.17234 D15 -2.01275 -0.00017 0.00000 -0.00187 -0.00186 -2.01461 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 -2.09512 -0.00002 0.00000 -0.00115 -0.00116 -2.09627 D18 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D19 2.01268 0.00017 0.00000 0.00187 0.00186 2.01454 D20 1.11371 -0.00019 0.00000 0.00715 0.00715 1.12087 D21 -1.64952 0.00005 0.00000 0.01621 0.01621 -1.63331 D22 -0.61836 -0.00027 0.00000 -0.00073 -0.00073 -0.61909 D23 2.90160 -0.00004 0.00000 0.00832 0.00832 2.90992 D24 3.06484 -0.00004 0.00000 0.00274 0.00274 3.06758 D25 0.30161 0.00019 0.00000 0.01180 0.01179 0.31341 D26 0.64694 -0.00049 0.00000 -0.01466 -0.01466 0.63228 D27 -3.05801 -0.00037 0.00000 -0.00436 -0.00435 -3.06236 D28 -2.87224 -0.00079 0.00000 -0.02412 -0.02413 -2.89637 D29 -0.29401 -0.00067 0.00000 -0.01382 -0.01382 -0.30782 D30 1.11501 -0.00001 0.00000 0.00619 0.00618 1.12119 D31 -1.64899 0.00029 0.00000 0.01565 0.01565 -1.63334 D32 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D33 -2.10277 0.00004 0.00000 0.00226 0.00225 -2.10051 D34 2.16655 -0.00003 0.00000 0.00112 0.00112 2.16766 D35 -2.16661 0.00003 0.00000 -0.00112 -0.00111 -2.16772 D36 2.01384 0.00007 0.00000 0.00114 0.00114 2.01498 D37 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D38 2.10270 -0.00004 0.00000 -0.00225 -0.00225 2.10045 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D40 -2.01391 -0.00007 0.00000 -0.00114 -0.00114 -2.01504 D41 -1.11498 0.00001 0.00000 -0.00619 -0.00618 -1.12116 D42 1.64902 -0.00029 0.00000 -0.01565 -0.01565 1.63337 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.026298 0.001800 NO RMS Displacement 0.008155 0.001200 NO Predicted change in Energy=-9.665502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084132 -0.580962 0.227515 2 6 0 0.094885 0.342339 1.241669 3 6 0 1.185133 0.273065 2.088885 4 6 0 0.908279 -1.559209 3.117176 5 6 0 -0.267831 -2.058022 2.588817 6 6 0 -0.360768 -2.411455 1.254842 7 1 0 -0.977977 -0.544426 -0.367179 8 1 0 -0.774795 0.873418 1.590021 9 1 0 -1.183617 -1.832146 3.108483 10 1 0 0.492548 -2.857901 0.778005 11 1 0 -1.307770 -2.726543 0.857524 12 1 0 0.780474 -0.952833 -0.291141 13 1 0 1.263304 0.961460 2.909656 14 1 0 2.127332 -0.056056 1.691076 15 1 0 1.842215 -1.942915 2.749964 16 1 0 0.932365 -1.228989 4.138958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383127 0.000000 3 C 2.409376 1.382467 0.000000 4 C 3.208113 2.791957 2.119259 0.000000 5 C 2.791272 2.776347 2.791953 1.382466 0.000000 6 C 2.117223 2.791268 3.208128 2.409376 1.383128 7 H 1.074223 2.127387 3.373364 4.090046 3.396055 8 H 2.109184 1.076910 2.109646 3.329056 3.138144 9 H 3.327807 3.138144 3.329034 2.109645 1.076910 10 H 2.412478 3.258014 3.464250 2.707610 2.120618 11 H 2.549062 3.396033 4.090044 3.373361 2.127385 12 H 1.074633 2.120616 2.707600 3.464196 3.257997 13 H 3.374689 2.128543 1.074087 2.553993 3.400674 14 H 2.703352 2.119322 1.074389 2.404022 3.248171 15 H 3.453763 3.248154 2.404028 1.074389 2.119320 16 H 4.092993 3.400695 2.553988 1.074087 2.128545 6 7 8 9 10 6 C 0.000000 7 H 2.549058 0.000000 8 H 3.327786 2.425324 0.000000 9 H 2.109185 3.712241 3.129368 0.000000 10 H 1.074633 2.970868 4.023465 3.048414 0.000000 11 H 1.074223 2.523944 3.712187 2.425319 1.806855 12 H 2.412483 1.806856 3.048413 4.023467 2.203465 13 H 4.092991 4.246019 2.429616 3.719031 4.441342 14 H 3.453817 3.757374 3.049012 4.015710 3.369948 15 H 2.703342 4.430105 4.015712 3.049011 2.558793 16 H 3.374692 4.941994 3.719085 2.429621 3.760691 11 12 13 14 15 11 H 0.000000 12 H 2.970899 0.000000 13 H 4.941966 3.760684 0.000000 14 H 4.430151 2.558793 1.807435 0.000000 15 H 3.757367 3.369848 2.965811 2.182378 0.000000 16 H 4.246019 4.441296 2.533530 2.965779 1.807435 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 1.058591 -1.204570 0.179069 2 6 0 1.388174 0.000220 -0.414982 3 6 0 1.059650 1.204806 0.178532 4 6 0 -1.059609 1.204831 0.178561 5 6 0 -1.388174 0.000271 -0.414982 6 6 0 -1.058632 -1.204545 0.179041 7 1 0 1.261945 -2.122137 -0.341192 8 1 0 1.564684 -0.000878 -1.477328 9 1 0 -1.564684 -0.000794 -1.477329 10 1 0 -1.101765 -1.281386 1.250055 11 1 0 -1.261999 -2.122089 -0.341256 12 1 0 1.101700 -1.281376 1.250087 13 1 0 1.266792 2.123877 -0.337281 14 1 0 1.091221 1.277395 1.250001 15 1 0 -1.091156 1.277385 1.250033 16 1 0 -1.266738 2.123926 -0.337217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425802 3.7957798 2.3980324 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 229.2757385923 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) = -231.602706722 A.U. after 11 cycles Convg = 0.2612D-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 -0.000743642 0.001011558 -0.001025933 2 6 0.000799381 -0.000667478 0.000519815 3 6 -0.000234113 0.002349849 -0.000978948 4 6 -0.000881057 -0.001931803 0.001424012 5 6 0.000988763 0.000585938 -0.000183802 6 6 -0.001076981 -0.001193287 0.000211528 7 1 0.000140918 0.000215439 -0.000231277 8 1 0.000411691 -0.000308445 0.000036072 9 1 0.000471866 0.000089895 -0.000187542 10 1 0.000172338 0.000708018 -0.000160357 11 1 0.000058236 -0.000332879 0.000076169 12 1 -0.000013950 -0.000523852 0.000530738 13 1 -0.000007911 0.000084682 -0.000016929 14 1 -0.000040080 -0.000094964 0.000006497 15 1 -0.000016307 0.000061427 -0.000081030 16 1 -0.000029153 -0.000054098 0.000060988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349849 RMS 0.000691596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001762166 RMS 0.000341931 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 --- -0.17570 0.00585 0.01146 0.01388 0.01993 Eigenvalues --- 0.02359 0.04065 0.04134 0.05292 0.06220 Eigenvalues --- 0.06440 0.06485 0.06649 0.06660 0.07227 Eigenvalues --- 0.07867 0.08069 0.08195 0.08283 0.08662 Eigenvalues --- 0.09796 0.10020 0.14888 0.14889 0.16020 Eigenvalues --- 0.16289 0.19268 0.30684 0.34431 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34464 Eigenvalues --- 0.34495 0.34597 0.38547 0.39508 0.40159 Eigenvalues --- 0.40579 0.468611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19197 -0.00095 -0.00165 -0.17294 0.00939 R6 R7 R8 R9 R10 1 0.62782 -0.00382 -0.00252 -0.17295 -0.00252 R11 R12 R13 R14 R15 1 -0.00382 0.19198 0.00939 -0.00165 -0.00095 R16 A1 A2 A3 A4 1 -0.53969 -0.04100 -0.01360 -0.00563 -0.02070 A5 A6 A7 A8 A9 1 0.02146 0.00583 -0.09787 0.03127 0.03516 A10 A11 A12 A13 A14 1 -0.01902 -0.03153 0.01267 -0.09788 -0.03152 A15 A16 A17 A18 A19 1 -0.01902 0.03515 0.03128 0.01267 -0.02070 A20 A21 A22 A23 A24 1 0.00583 0.02147 -0.01359 -0.04101 -0.00563 A25 A26 A27 A28 A29 1 0.09791 -0.01316 0.02769 0.09792 0.02767 A30 D1 D2 D3 D4 1 -0.01314 0.09373 0.07314 -0.02593 -0.04652 D5 D6 D7 D8 D9 1 0.03807 0.11575 -0.04586 0.06200 0.13968 D10 D11 D12 D13 D14 1 -0.02193 -0.00007 0.00997 0.01329 -0.01344 D15 D16 D17 D18 D19 1 -0.00340 -0.00008 -0.01013 -0.00008 0.00323 D20 D21 D22 D23 D24 1 -0.03800 -0.06193 0.04593 0.02199 -0.11569 D25 D26 D27 D28 D29 1 -0.13963 0.02599 -0.09368 0.04658 -0.07309 D30 D31 D32 D33 D34 1 0.06137 0.04077 -0.00008 -0.01299 -0.01185 D35 D36 D37 D38 D39 1 0.01169 -0.00122 -0.00008 0.01283 -0.00008 D40 D41 D42 1 0.00106 -0.06129 -0.04070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.19197 0.00101 -0.17570 2 R2 0.00409 -0.00095 0.00000 0.00585 3 R3 0.00300 -0.00165 -0.00046 0.01146 4 R4 -0.05309 -0.17294 0.00000 0.01388 5 R5 0.00000 0.00939 0.00000 0.01993 6 R6 0.58296 0.62782 0.00067 0.02359 7 R7 -0.00409 -0.00382 -0.00009 0.04065 8 R8 -0.00301 -0.00252 0.00000 0.04134 9 R9 -0.05309 -0.17295 0.00000 0.05292 10 R10 -0.00301 -0.00252 0.00000 0.06220 11 R11 -0.00409 -0.00382 0.00000 0.06440 12 R12 0.05307 0.19198 -0.00006 0.06485 13 R13 0.00000 0.00939 0.00000 0.06649 14 R14 0.00300 -0.00165 0.00024 0.06660 15 R15 0.00409 -0.00095 -0.00014 0.07227 16 R16 -0.58306 -0.53969 0.00000 0.07867 17 A1 -0.04513 -0.04100 0.00021 0.08069 18 A2 -0.01633 -0.01360 0.00029 0.08195 19 A3 -0.02189 -0.00563 0.00000 0.08283 20 A4 -0.00006 -0.02070 0.00000 0.08662 21 A5 -0.00668 0.02146 0.00009 0.09796 22 A6 0.00672 0.00583 0.00005 0.10020 23 A7 -0.10983 -0.09787 0.00000 0.14888 24 A8 0.04526 0.03127 0.00000 0.14889 25 A9 0.01538 0.03516 0.00000 0.16020 26 A10 -0.04291 -0.01902 0.00030 0.16289 27 A11 -0.00057 -0.03153 0.00000 0.19268 28 A12 0.02145 0.01267 0.00145 0.30684 29 A13 -0.10984 -0.09788 -0.00003 0.34431 30 A14 -0.00058 -0.03152 0.00000 0.34436 31 A15 -0.04289 -0.01902 0.00000 0.34436 32 A16 0.01537 0.03515 0.00003 0.34438 33 A17 0.04526 0.03128 0.00000 0.34441 34 A18 0.02145 0.01267 0.00000 0.34441 35 A19 -0.00005 -0.02070 -0.00008 0.34464 36 A20 0.00672 0.00583 -0.00004 0.34495 37 A21 -0.00668 0.02147 0.00000 0.34597 38 A22 -0.01633 -0.01359 0.00000 0.38547 39 A23 -0.04513 -0.04101 0.00117 0.39508 40 A24 -0.02189 -0.00563 -0.00156 0.40159 41 A25 0.10992 0.09791 0.00000 0.40579 42 A26 0.04326 -0.01316 -0.00153 0.46861 43 A27 0.00034 0.02769 0.000001000.00000 44 A28 0.10992 0.09792 0.000001000.00000 45 A29 0.00033 0.02767 0.000001000.00000 46 A30 0.04328 -0.01314 0.000001000.00000 47 D1 0.16473 0.09373 0.000001000.00000 48 D2 0.16336 0.07314 0.000001000.00000 49 D3 -0.00524 -0.02593 0.000001000.00000 50 D4 -0.00661 -0.04652 0.000001000.00000 51 D5 0.05581 0.03807 0.000001000.00000 52 D6 0.16498 0.11575 0.000001000.00000 53 D7 -0.00517 -0.04586 0.000001000.00000 54 D8 0.05434 0.06200 0.000001000.00000 55 D9 0.16350 0.13968 0.000001000.00000 56 D10 -0.00665 -0.02193 0.000001000.00000 57 D11 0.00000 -0.00007 0.000001000.00000 58 D12 -0.00343 0.00997 0.000001000.00000 59 D13 0.01306 0.01329 0.000001000.00000 60 D14 -0.01306 -0.01344 0.000001000.00000 61 D15 -0.01649 -0.00340 0.000001000.00000 62 D16 0.00000 -0.00008 0.000001000.00000 63 D17 0.00343 -0.01013 0.000001000.00000 64 D18 -0.00001 -0.00008 0.000001000.00000 65 D19 0.01648 0.00323 0.000001000.00000 66 D20 -0.05581 -0.03800 0.000001000.00000 67 D21 -0.05435 -0.06193 0.000001000.00000 68 D22 0.00519 0.04593 0.000001000.00000 69 D23 0.00665 0.02199 0.000001000.00000 70 D24 -0.16495 -0.11569 0.000001000.00000 71 D25 -0.16350 -0.13963 0.000001000.00000 72 D26 0.00522 0.02599 0.000001000.00000 73 D27 -0.16475 -0.09368 0.000001000.00000 74 D28 0.00662 0.04658 0.000001000.00000 75 D29 -0.16336 -0.07309 0.000001000.00000 76 D30 0.05571 0.06137 0.000001000.00000 77 D31 0.05433 0.04077 0.000001000.00000 78 D32 -0.00001 -0.00008 0.000001000.00000 79 D33 -0.00391 -0.01299 0.000001000.00000 80 D34 0.01260 -0.01185 0.000001000.00000 81 D35 -0.01261 0.01169 0.000001000.00000 82 D36 -0.01652 -0.00122 0.000001000.00000 83 D37 0.00000 -0.00008 0.000001000.00000 84 D38 0.00391 0.01283 0.000001000.00000 85 D39 0.00000 -0.00008 0.000001000.00000 86 D40 0.01652 0.00106 0.000001000.00000 87 D41 -0.05571 -0.06129 0.000001000.00000 88 D42 -0.05431 -0.04070 0.000001000.00000 RFO step: Lambda0=5.858509555D-06 Lambda=-6.24566274D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446898 RMS(Int)= 0.00001982 Iteration 2 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 0.00029 0.00000 -0.00030 -0.00030 2.61343 R2 2.02999 0.00002 0.00000 -0.00007 -0.00007 2.02991 R3 2.03076 -0.00009 0.00000 -0.00045 -0.00045 2.03031 R4 2.61248 -0.00053 0.00000 0.00113 0.00113 2.61361 R5 2.03507 -0.00047 0.00000 -0.00069 -0.00069 2.03437 R6 4.00482 0.00176 0.00000 0.00756 0.00757 4.01239 R7 2.02973 0.00004 0.00000 0.00015 0.00015 2.02988 R8 2.03030 -0.00001 0.00000 0.00003 0.00003 2.03033 R9 2.61248 -0.00053 0.00000 0.00113 0.00113 2.61361 R10 2.03030 -0.00001 0.00000 0.00003 0.00003 2.03033 R11 2.02973 0.00004 0.00000 0.00015 0.00015 2.02988 R12 2.61373 0.00029 0.00000 -0.00030 -0.00030 2.61344 R13 2.03507 -0.00047 0.00000 -0.00069 -0.00069 2.03437 R14 2.03076 -0.00009 0.00000 -0.00045 -0.00045 2.03031 R15 2.02999 0.00002 0.00000 -0.00007 -0.00007 2.02991 R16 4.00097 0.00063 0.00000 0.01326 0.01326 4.01423 A1 2.08393 0.00004 0.00000 0.00308 0.00306 2.08699 A2 2.07231 0.00004 0.00000 0.00093 0.00089 2.07320 A3 1.99769 0.00005 0.00000 0.00234 0.00231 2.00000 A4 2.11527 0.00107 0.00000 0.00218 0.00218 2.11745 A5 2.05089 -0.00045 0.00000 -0.00073 -0.00073 2.05016 A6 2.05256 -0.00056 0.00000 -0.00167 -0.00167 2.05089 A7 1.81074 -0.00029 0.00000 -0.00380 -0.00380 1.80695 A8 2.08699 0.00002 0.00000 0.00117 0.00116 2.08815 A9 2.07149 0.00002 0.00000 0.00029 0.00029 2.07178 A10 1.76486 0.00028 0.00000 -0.00220 -0.00220 1.76266 A11 1.60017 -0.00008 0.00000 0.00187 0.00187 1.60204 A12 1.99923 0.00001 0.00000 0.00082 0.00082 2.00005 A13 1.81074 -0.00029 0.00000 -0.00380 -0.00380 1.80694 A14 1.60018 -0.00008 0.00000 0.00187 0.00188 1.60205 A15 1.76486 0.00028 0.00000 -0.00221 -0.00221 1.76265 A16 2.07149 0.00002 0.00000 0.00029 0.00029 2.07178 A17 2.08700 0.00002 0.00000 0.00117 0.00116 2.08816 A18 1.99923 0.00001 0.00000 0.00082 0.00082 2.00006 A19 2.11527 0.00107 0.00000 0.00218 0.00218 2.11745 A20 2.05256 -0.00056 0.00000 -0.00167 -0.00167 2.05089 A21 2.05089 -0.00045 0.00000 -0.00073 -0.00072 2.05016 A22 2.07231 0.00004 0.00000 0.00093 0.00090 2.07321 A23 2.08393 0.00004 0.00000 0.00307 0.00305 2.08698 A24 1.99769 0.00005 0.00000 0.00234 0.00231 2.00000 A25 1.81138 -0.00014 0.00000 -0.00479 -0.00479 1.80659 A26 1.76125 0.00031 0.00000 -0.00188 -0.00187 1.75939 A27 1.61094 -0.00043 0.00000 -0.00535 -0.00535 1.60558 A28 1.81139 -0.00014 0.00000 -0.00478 -0.00478 1.80660 A29 1.61093 -0.00043 0.00000 -0.00536 -0.00536 1.60557 A30 1.76126 0.00031 0.00000 -0.00187 -0.00186 1.75940 D1 3.06238 0.00019 0.00000 0.00330 0.00329 3.06567 D2 0.30784 0.00016 0.00000 0.00431 0.00430 0.31215 D3 -0.63225 0.00047 0.00000 0.01644 0.01645 -0.61580 D4 2.89640 0.00044 0.00000 0.01746 0.01746 2.91386 D5 -1.12084 0.00019 0.00000 -0.00797 -0.00797 -1.12880 D6 -3.06756 0.00003 0.00000 -0.00311 -0.00310 -3.07066 D7 0.61911 -0.00007 0.00000 -0.00791 -0.00791 0.61120 D8 1.63334 0.00025 0.00000 -0.00878 -0.00878 1.62456 D9 -0.31338 0.00009 0.00000 -0.00392 -0.00392 -0.31730 D10 -2.90989 -0.00001 0.00000 -0.00872 -0.00872 -2.91862 D11 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D12 2.09621 -0.00006 0.00000 0.00016 0.00016 2.09636 D13 -2.17240 -0.00003 0.00000 0.00116 0.00115 -2.17125 D14 2.17234 0.00003 0.00000 -0.00123 -0.00123 2.17111 D15 -2.01461 -0.00003 0.00000 -0.00104 -0.00104 -2.01564 D16 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D17 -2.09627 0.00006 0.00000 -0.00023 -0.00023 -2.09650 D18 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D19 2.01454 0.00003 0.00000 0.00096 0.00096 2.01550 D20 1.12087 -0.00019 0.00000 0.00800 0.00800 1.12887 D21 -1.63331 -0.00025 0.00000 0.00881 0.00881 -1.62450 D22 -0.61909 0.00007 0.00000 0.00794 0.00794 -0.61115 D23 2.90992 0.00001 0.00000 0.00875 0.00875 2.91867 D24 3.06758 -0.00003 0.00000 0.00313 0.00313 3.07071 D25 0.31341 -0.00009 0.00000 0.00395 0.00394 0.31735 D26 0.63228 -0.00047 0.00000 -0.01641 -0.01642 0.61586 D27 -3.06236 -0.00019 0.00000 -0.00327 -0.00326 -3.06562 D28 -2.89637 -0.00044 0.00000 -0.01743 -0.01743 -2.91381 D29 -0.30782 -0.00016 0.00000 -0.00428 -0.00428 -0.31210 D30 1.12119 -0.00012 0.00000 0.00750 0.00750 1.12869 D31 -1.63334 -0.00015 0.00000 0.00851 0.00851 -1.62483 D32 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D33 -2.10051 0.00012 0.00000 0.00155 0.00154 -2.09898 D34 2.16766 0.00012 0.00000 0.00064 0.00064 2.16830 D35 -2.16772 -0.00012 0.00000 -0.00072 -0.00071 -2.16844 D36 2.01498 0.00000 0.00000 0.00086 0.00086 2.01583 D37 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D38 2.10045 -0.00012 0.00000 -0.00162 -0.00161 2.09884 D39 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D40 -2.01504 0.00000 0.00000 -0.00094 -0.00093 -2.01598 D41 -1.12116 0.00012 0.00000 -0.00747 -0.00747 -1.12863 D42 1.63337 0.00015 0.00000 -0.00848 -0.00848 1.62489 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.023843 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-2.839625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084169 -0.578369 0.224901 2 6 0 0.093312 0.340147 1.243445 3 6 0 1.186520 0.274747 2.088126 4 6 0 0.909166 -1.561004 3.118339 5 6 0 -0.268625 -2.055089 2.587726 6 6 0 -0.361754 -2.414919 1.255638 7 1 0 -0.977914 -0.544248 -0.370019 8 1 0 -0.778378 0.863047 1.597958 9 1 0 -1.183707 -1.819529 3.103558 10 1 0 0.493653 -2.855625 0.777752 11 1 0 -1.308164 -2.728986 0.856210 12 1 0 0.781048 -0.954443 -0.289187 13 1 0 1.264321 0.961411 2.910484 14 1 0 2.128483 -0.052977 1.688571 15 1 0 1.842322 -1.946806 2.751299 16 1 0 0.933529 -1.228534 4.139468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382969 0.000000 3 C 2.411237 1.383064 0.000000 4 C 3.213141 2.791992 2.123263 0.000000 5 C 2.792431 2.770423 2.791984 1.383062 0.000000 6 C 2.124239 2.792422 3.213174 2.411237 1.382971 7 H 1.074184 2.129072 3.376092 4.094326 3.396172 8 H 2.108291 1.076544 2.108834 3.321955 3.123300 9 H 3.322067 3.123299 3.321907 2.108832 1.076544 10 H 2.413590 3.254243 3.463577 2.706851 2.120833 11 H 2.553795 3.396125 4.094322 3.376087 2.129067 12 H 1.074393 2.120827 2.706830 3.463461 3.254207 13 H 3.376641 2.129847 1.074167 2.555761 3.399024 14 H 2.704478 2.120048 1.074403 2.409381 3.250086 15 H 3.459289 3.250048 2.409392 1.074403 2.120042 16 H 4.096617 3.399070 2.555751 1.074167 2.129852 6 7 8 9 10 6 C 0.000000 7 H 2.553786 0.000000 8 H 3.322020 2.427597 0.000000 9 H 2.108293 3.705999 3.102795 0.000000 10 H 1.074392 2.970749 4.014887 3.049000 0.000000 11 H 1.074185 2.527011 3.705883 2.427586 1.807965 12 H 2.413601 1.807966 3.048999 4.014891 2.198964 13 H 4.096613 4.249274 2.430024 3.709952 4.439846 14 H 3.459405 3.758835 3.049122 4.011670 3.370029 15 H 2.704456 4.434357 4.011674 3.049121 2.557293 16 H 3.376647 4.945436 3.710068 2.430036 3.760592 11 12 13 14 15 11 H 0.000000 12 H 2.970815 0.000000 13 H 4.945377 3.760578 0.000000 14 H 4.434456 2.557293 1.807990 0.000000 15 H 3.758821 3.369813 2.969368 2.190404 0.000000 16 H 4.249274 4.439748 2.532920 2.969301 1.807991 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 1.062075 -1.205528 0.179573 2 6 0 1.385211 -0.000018 -0.416188 3 6 0 1.061676 1.205709 0.179138 4 6 0 -1.061587 1.205765 0.179200 5 6 0 -1.385212 0.000095 -0.416188 6 6 0 -1.062164 -1.205472 0.179512 7 1 0 1.263446 -2.124217 -0.339399 8 1 0 1.551397 -0.000604 -1.479827 9 1 0 -1.551397 -0.000422 -1.479828 10 1 0 -1.099554 -1.279696 1.250685 11 1 0 -1.263565 -2.124112 -0.339535 12 1 0 1.099411 -1.279677 1.250754 13 1 0 1.266520 2.125055 -0.337270 14 1 0 1.095273 1.277613 1.250605 15 1 0 -1.095130 1.277593 1.250674 16 1 0 -1.266400 2.125160 -0.337132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352302 3.7938938 2.3964212 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 229.1963379016 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) = -231.602738799 A.U. after 10 cycles Convg = 0.5312D-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 -0.000426461 0.001520727 0.000028208 2 6 0.001043653 -0.000836652 -0.000310100 3 6 -0.000657733 0.001198314 -0.000726265 4 6 -0.000998131 -0.001054375 0.000537963 5 6 0.001157615 -0.000081848 -0.000733954 6 6 -0.000751893 -0.000632288 0.001236551 7 1 0.000170579 0.000273277 -0.000073098 8 1 0.000259916 0.000169986 -0.000178653 9 1 0.000189946 -0.000292811 0.000080964 10 1 0.000105774 0.000252966 -0.000053764 11 1 0.000093977 -0.000235913 0.000212081 12 1 0.000038005 -0.000194042 0.000196537 13 1 -0.000092811 0.000061498 -0.000169963 14 1 0.000000725 0.000029845 -0.000014329 15 1 -0.000007565 -0.000027180 0.000018169 16 1 -0.000125597 -0.000151504 -0.000050348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520727 RMS 0.000545237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001317178 RMS 0.000323152 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 --- -0.17234 0.00586 0.00987 0.01396 0.01866 Eigenvalues --- 0.01995 0.04118 0.04679 0.05286 0.06236 Eigenvalues --- 0.06376 0.06430 0.06620 0.06744 0.07295 Eigenvalues --- 0.07801 0.07869 0.08182 0.08272 0.08653 Eigenvalues --- 0.09747 0.09983 0.14888 0.14888 0.15954 Eigenvalues --- 0.16006 0.19247 0.27165 0.34430 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34468 Eigenvalues --- 0.34496 0.34597 0.37258 0.38541 0.39691 Eigenvalues --- 0.40577 0.452981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19240 -0.00067 -0.00159 -0.17248 0.01060 R6 R7 R8 R9 R10 1 0.65966 -0.00397 -0.00324 -0.17250 -0.00324 R11 R12 R13 R14 R15 1 -0.00397 0.19241 0.01060 -0.00159 -0.00067 R16 A1 A2 A3 A4 1 -0.49451 -0.04301 -0.00262 -0.00250 -0.01592 A5 A6 A7 A8 A9 1 0.02092 0.00858 -0.10176 0.03365 0.03864 A10 A11 A12 A13 A14 1 -0.01618 -0.04854 0.01522 -0.10178 -0.04851 A15 A16 A17 A18 A19 1 -0.01621 0.03861 0.03369 0.01522 -0.01593 A20 A21 A22 A23 A24 1 0.00857 0.02093 -0.00260 -0.04304 -0.00250 A25 A26 A27 A28 A29 1 0.09175 -0.02884 0.03001 0.09177 0.02997 A30 D1 D2 D3 D4 1 -0.02881 0.07642 0.03524 -0.02138 -0.06256 D5 D6 D7 D8 D9 1 0.03003 0.10572 -0.07535 0.07385 0.14954 D10 D11 D12 D13 D14 1 -0.03153 -0.00023 0.00780 0.01020 -0.01068 D15 D16 D17 D18 D19 1 -0.00265 -0.00025 -0.00829 -0.00026 0.00215 D20 D21 D22 D23 D24 1 -0.02981 -0.07363 0.07556 0.03174 -0.10553 D25 D26 D27 D28 D29 1 -0.14935 0.02158 -0.07624 0.06275 -0.03507 D30 D31 D32 D33 D34 1 0.06851 0.02733 -0.00024 -0.02304 -0.02357 D35 D36 D37 D38 D39 1 0.02308 0.00029 -0.00025 0.02254 -0.00026 D40 D41 D42 1 -0.00079 -0.06829 -0.02711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.19240 0.00016 -0.17234 2 R2 0.00407 -0.00067 -0.00001 0.00586 3 R3 0.00298 -0.00159 0.00104 0.00987 4 R4 -0.05315 -0.17248 0.00000 0.01396 5 R5 -0.00001 0.01060 -0.00030 0.01866 6 R6 0.58259 0.65966 0.00000 0.01995 7 R7 -0.00411 -0.00397 0.00000 0.04118 8 R8 -0.00302 -0.00324 0.00038 0.04679 9 R9 -0.05315 -0.17250 0.00000 0.05286 10 R10 -0.00302 -0.00324 0.00000 0.06236 11 R11 -0.00411 -0.00397 0.00032 0.06376 12 R12 0.05307 0.19241 0.00000 0.06430 13 R13 -0.00002 0.01060 0.00000 0.06620 14 R14 0.00298 -0.00159 0.00026 0.06744 15 R15 0.00407 -0.00067 0.00011 0.07295 16 R16 -0.58327 -0.49451 0.00028 0.07801 17 A1 -0.04445 -0.04301 0.00000 0.07869 18 A2 -0.01543 -0.00262 -0.00008 0.08182 19 A3 -0.02137 -0.00250 0.00000 0.08272 20 A4 -0.00007 -0.01592 0.00000 0.08653 21 A5 -0.00675 0.02092 0.00027 0.09747 22 A6 0.00674 0.00858 0.00017 0.09983 23 A7 -0.10959 -0.10176 0.00000 0.14888 24 A8 0.04475 0.03365 0.00010 0.14888 25 A9 0.01524 0.03864 0.00000 0.15954 26 A10 -0.04291 -0.01618 0.00119 0.16006 27 A11 -0.00074 -0.04854 0.00000 0.19247 28 A12 0.02133 0.01522 0.00121 0.27165 29 A13 -0.10960 -0.10178 0.00001 0.34430 30 A14 -0.00074 -0.04851 0.00000 0.34436 31 A15 -0.04289 -0.01621 0.00000 0.34436 32 A16 0.01523 0.03861 0.00000 0.34438 33 A17 0.04475 0.03369 0.00000 0.34441 34 A18 0.02133 0.01522 0.00000 0.34441 35 A19 -0.00007 -0.01593 0.00008 0.34468 36 A20 0.00674 0.00857 -0.00013 0.34496 37 A21 -0.00675 0.02093 0.00000 0.34597 38 A22 -0.01544 -0.00260 -0.00069 0.37258 39 A23 -0.04445 -0.04304 0.00000 0.38541 40 A24 -0.02136 -0.00250 0.00009 0.39691 41 A25 0.11003 0.09175 0.00000 0.40577 42 A26 0.04299 -0.02884 -0.00201 0.45298 43 A27 0.00019 0.03001 0.000001000.00000 44 A28 0.11003 0.09177 0.000001000.00000 45 A29 0.00018 0.02997 0.000001000.00000 46 A30 0.04301 -0.02881 0.000001000.00000 47 D1 0.16477 0.07642 0.000001000.00000 48 D2 0.16355 0.03524 0.000001000.00000 49 D3 -0.00561 -0.02138 0.000001000.00000 50 D4 -0.00683 -0.06256 0.000001000.00000 51 D5 0.05621 0.03003 0.000001000.00000 52 D6 0.16542 0.10572 0.000001000.00000 53 D7 -0.00491 -0.07535 0.000001000.00000 54 D8 0.05455 0.07385 0.000001000.00000 55 D9 0.16376 0.14954 0.000001000.00000 56 D10 -0.00656 -0.03153 0.000001000.00000 57 D11 0.00000 -0.00023 0.000001000.00000 58 D12 -0.00358 0.00780 0.000001000.00000 59 D13 0.01269 0.01020 0.000001000.00000 60 D14 -0.01269 -0.01068 0.000001000.00000 61 D15 -0.01627 -0.00265 0.000001000.00000 62 D16 0.00000 -0.00025 0.000001000.00000 63 D17 0.00358 -0.00829 0.000001000.00000 64 D18 -0.00001 -0.00026 0.000001000.00000 65 D19 0.01627 0.00215 0.000001000.00000 66 D20 -0.05620 -0.02981 0.000001000.00000 67 D21 -0.05457 -0.07363 0.000001000.00000 68 D22 0.00492 0.07556 0.000001000.00000 69 D23 0.00656 0.03174 0.000001000.00000 70 D24 -0.16540 -0.10553 0.000001000.00000 71 D25 -0.16376 -0.14935 0.000001000.00000 72 D26 0.00560 0.02158 0.000001000.00000 73 D27 -0.16479 -0.07624 0.000001000.00000 74 D28 0.00683 0.06275 0.000001000.00000 75 D29 -0.16355 -0.03507 0.000001000.00000 76 D30 0.05538 0.06851 0.000001000.00000 77 D31 0.05416 0.02733 0.000001000.00000 78 D32 -0.00001 -0.00024 0.000001000.00000 79 D33 -0.00380 -0.02304 0.000001000.00000 80 D34 0.01251 -0.02357 0.000001000.00000 81 D35 -0.01252 0.02308 0.000001000.00000 82 D36 -0.01631 0.00029 0.000001000.00000 83 D37 0.00000 -0.00025 0.000001000.00000 84 D38 0.00379 0.02254 0.000001000.00000 85 D39 0.00000 -0.00026 0.000001000.00000 86 D40 0.01631 -0.00079 0.000001000.00000 87 D41 -0.05538 -0.06829 0.000001000.00000 88 D42 -0.05414 -0.02711 0.000001000.00000 RFO step: Lambda0=1.526863232D-07 Lambda=-1.45971223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762005 RMS(Int)= 0.00006362 Iteration 2 RMS(Cart)= 0.00005151 RMS(Int)= 0.00004508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61343 -0.00085 0.00000 -0.00679 -0.00679 2.60664 R2 2.02991 -0.00009 0.00000 -0.00118 -0.00118 2.02874 R3 2.03031 0.00000 0.00000 -0.00067 -0.00067 2.02964 R4 2.61361 -0.00090 0.00000 -0.00418 -0.00418 2.60944 R5 2.03437 -0.00019 0.00000 0.00079 0.00079 2.03516 R6 4.01239 0.00132 0.00000 0.03804 0.03804 4.05043 R7 2.02988 -0.00010 0.00000 -0.00101 -0.00101 2.02887 R8 2.03033 0.00000 0.00000 -0.00022 -0.00022 2.03010 R9 2.61361 -0.00090 0.00000 -0.00419 -0.00419 2.60942 R10 2.03033 0.00000 0.00000 -0.00022 -0.00022 2.03010 R11 2.02988 -0.00010 0.00000 -0.00101 -0.00101 2.02887 R12 2.61344 -0.00085 0.00000 -0.00678 -0.00678 2.60665 R13 2.03437 -0.00019 0.00000 0.00079 0.00079 2.03516 R14 2.03031 0.00000 0.00000 -0.00067 -0.00067 2.02964 R15 2.02991 -0.00009 0.00000 -0.00118 -0.00118 2.02874 R16 4.01423 0.00125 0.00000 0.05679 0.05678 4.07101 A1 2.08699 -0.00009 0.00000 0.00192 0.00181 2.08880 A2 2.07320 0.00001 0.00000 0.00613 0.00598 2.07918 A3 2.00000 0.00006 0.00000 0.00610 0.00596 2.00596 A4 2.11745 0.00049 0.00000 0.00423 0.00416 2.12161 A5 2.05016 -0.00021 0.00000 0.00218 0.00209 2.05225 A6 2.05089 -0.00026 0.00000 0.00161 0.00152 2.05241 A7 1.80695 0.00003 0.00000 -0.00456 -0.00453 1.80242 A8 2.08815 -0.00013 0.00000 -0.00033 -0.00034 2.08781 A9 2.07178 0.00002 0.00000 0.00285 0.00281 2.07460 A10 1.76266 0.00029 0.00000 0.00032 0.00031 1.76297 A11 1.60204 -0.00020 0.00000 -0.00619 -0.00620 1.59585 A12 2.00005 0.00004 0.00000 0.00302 0.00300 2.00306 A13 1.80694 0.00003 0.00000 -0.00459 -0.00456 1.80238 A14 1.60205 -0.00020 0.00000 -0.00615 -0.00615 1.59590 A15 1.76265 0.00029 0.00000 0.00028 0.00027 1.76292 A16 2.07178 0.00002 0.00000 0.00282 0.00278 2.07456 A17 2.08816 -0.00013 0.00000 -0.00029 -0.00030 2.08786 A18 2.00006 0.00004 0.00000 0.00302 0.00301 2.00306 A19 2.11745 0.00049 0.00000 0.00423 0.00416 2.12161 A20 2.05089 -0.00026 0.00000 0.00160 0.00151 2.05240 A21 2.05016 -0.00021 0.00000 0.00218 0.00209 2.05225 A22 2.07321 0.00001 0.00000 0.00617 0.00601 2.07922 A23 2.08698 -0.00009 0.00000 0.00188 0.00177 2.08875 A24 2.00000 0.00006 0.00000 0.00609 0.00595 2.00595 A25 1.80659 0.00004 0.00000 -0.00804 -0.00801 1.79858 A26 1.75939 0.00038 0.00000 -0.00565 -0.00565 1.75373 A27 1.60558 -0.00036 0.00000 -0.01338 -0.01336 1.59223 A28 1.80660 0.00004 0.00000 -0.00801 -0.00799 1.79861 A29 1.60557 -0.00036 0.00000 -0.01343 -0.01340 1.59217 A30 1.75940 0.00038 0.00000 -0.00561 -0.00561 1.75379 D1 3.06567 0.00011 0.00000 -0.00173 -0.00175 3.06391 D2 0.31215 0.00012 0.00000 -0.02510 -0.02513 0.28701 D3 -0.61580 0.00006 0.00000 0.02868 0.02873 -0.58707 D4 2.91386 0.00007 0.00000 0.00531 0.00535 2.91921 D5 -1.12880 0.00035 0.00000 -0.01153 -0.01153 -1.14033 D6 -3.07066 0.00002 0.00000 -0.00856 -0.00857 -3.07923 D7 0.61120 0.00013 0.00000 -0.02065 -0.02066 0.59055 D8 1.62456 0.00035 0.00000 0.01197 0.01198 1.63654 D9 -0.31730 0.00002 0.00000 0.01493 0.01494 -0.30236 D10 -2.91862 0.00013 0.00000 0.00285 0.00285 -2.91577 D11 -0.00007 0.00000 0.00000 -0.00025 -0.00025 -0.00031 D12 2.09636 -0.00003 0.00000 0.00006 0.00008 2.09644 D13 -2.17125 0.00000 0.00000 0.00178 0.00179 -2.16946 D14 2.17111 0.00000 0.00000 -0.00230 -0.00230 2.16881 D15 -2.01564 -0.00003 0.00000 -0.00199 -0.00198 -2.01762 D16 -0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00033 D17 -2.09650 0.00003 0.00000 -0.00058 -0.00060 -2.09710 D18 -0.00007 0.00000 0.00000 -0.00027 -0.00027 -0.00035 D19 2.01550 0.00003 0.00000 0.00145 0.00144 2.01694 D20 1.12887 -0.00035 0.00000 0.01176 0.01176 1.14063 D21 -1.62450 -0.00035 0.00000 -0.01174 -0.01174 -1.63624 D22 -0.61115 -0.00013 0.00000 0.02085 0.02086 -0.59028 D23 2.91867 -0.00013 0.00000 -0.00264 -0.00264 2.91603 D24 3.07071 -0.00002 0.00000 0.00874 0.00875 3.07946 D25 0.31735 -0.00002 0.00000 -0.01475 -0.01476 0.30259 D26 0.61586 -0.00006 0.00000 -0.02847 -0.02852 0.58734 D27 -3.06562 -0.00011 0.00000 0.00192 0.00193 -3.06368 D28 -2.91381 -0.00007 0.00000 -0.00511 -0.00514 -2.91895 D29 -0.31210 -0.00012 0.00000 0.02528 0.02531 -0.28679 D30 1.12869 -0.00035 0.00000 0.01001 0.01000 1.13870 D31 -1.62483 -0.00033 0.00000 -0.01336 -0.01338 -1.63821 D32 -0.00007 0.00000 0.00000 -0.00025 -0.00025 -0.00031 D33 -2.09898 0.00010 0.00000 -0.00123 -0.00126 -2.10024 D34 2.16830 0.00007 0.00000 -0.00369 -0.00371 2.16459 D35 -2.16844 -0.00007 0.00000 0.00318 0.00320 -2.16523 D36 2.01583 0.00002 0.00000 0.00220 0.00219 2.01802 D37 -0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00033 D38 2.09884 -0.00009 0.00000 0.00071 0.00074 2.09958 D39 -0.00007 0.00000 0.00000 -0.00027 -0.00027 -0.00035 D40 -2.01598 -0.00002 0.00000 -0.00273 -0.00272 -2.01870 D41 -1.12863 0.00035 0.00000 -0.00977 -0.00977 -1.13840 D42 1.62489 0.00033 0.00000 0.01359 0.01361 1.63850 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.024832 0.001800 NO RMS Displacement 0.007642 0.001200 NO Predicted change in Energy=-7.364329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080837 -0.565228 0.218275 2 6 0 0.093678 0.343053 1.241624 3 6 0 1.187364 0.283099 2.082465 4 6 0 0.907543 -1.570160 3.122306 5 6 0 -0.269124 -2.058114 2.589299 6 6 0 -0.362574 -2.427696 1.263641 7 1 0 -0.976982 -0.535138 -0.372110 8 1 0 -0.775897 0.873554 1.591269 9 1 0 -1.184384 -1.830802 3.109367 10 1 0 0.494604 -2.856142 0.778629 11 1 0 -1.309965 -2.735173 0.863086 12 1 0 0.782569 -0.953808 -0.288770 13 1 0 1.263263 0.969873 2.904210 14 1 0 2.128579 -0.050263 1.686145 15 1 0 1.841549 -1.950247 2.751827 16 1 0 0.930257 -1.237986 4.143005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379374 0.000000 3 C 2.408983 1.380854 0.000000 4 C 3.228030 2.803520 2.143394 0.000000 5 C 2.808187 2.777311 2.803483 1.380847 0.000000 6 C 2.154287 2.808149 3.228187 2.408983 1.379381 7 H 1.073562 2.126422 3.373254 4.102883 3.404477 8 H 2.106731 1.076960 2.108152 3.339129 3.138082 9 H 3.343338 3.138081 3.338906 2.108141 1.076960 10 H 2.427636 3.257293 3.469112 2.705012 2.121004 11 H 2.575887 3.404259 4.102865 3.373229 2.126399 12 H 1.074039 2.120973 2.704913 3.468565 3.257120 13 H 3.373038 2.127211 1.073631 2.574077 3.408237 14 H 2.702102 2.119698 1.074284 2.421482 3.255170 15 H 3.468823 3.254995 2.421536 1.074285 2.119668 16 H 4.108335 3.408454 2.574030 1.073631 2.127234 6 7 8 9 10 6 C 0.000000 7 H 2.575841 0.000000 8 H 3.343116 2.424811 0.000000 9 H 2.106741 3.720544 3.128103 0.000000 10 H 1.074038 2.979401 4.023082 3.050027 0.000000 11 H 1.073563 2.544944 3.719999 2.424755 1.810591 12 H 2.427690 1.810595 3.050019 4.023103 2.200259 13 H 4.108319 4.244765 2.427192 3.725163 4.443796 14 H 3.469372 3.757131 3.049331 4.021393 3.371412 15 H 2.702002 4.439103 4.021414 3.049324 2.555077 16 H 3.373063 4.951547 3.725710 2.427250 3.758623 11 12 13 14 15 11 H 0.000000 12 H 2.979720 0.000000 13 H 4.951268 3.758555 0.000000 14 H 4.439567 2.555079 1.809180 0.000000 15 H 3.757060 3.370394 2.980728 2.197271 0.000000 16 H 4.244765 4.443332 2.553458 2.980406 1.809184 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 1.076958 -1.204393 0.180096 2 6 0 1.388655 -0.000337 -0.416365 3 6 0 1.071882 1.204584 0.179100 4 6 0 -1.071512 1.204809 0.179394 5 6 0 -1.388655 0.000138 -0.416365 6 6 0 -1.077329 -1.204167 0.179803 7 1 0 1.272234 -2.122245 -0.341393 8 1 0 1.564052 -0.000802 -1.478946 9 1 0 -1.564051 -0.000004 -1.478947 10 1 0 -1.100438 -1.278718 1.251002 11 1 0 -1.272710 -2.121796 -0.342040 12 1 0 1.099821 -1.278580 1.251327 13 1 0 1.276968 2.122516 -0.338611 14 1 0 1.098945 1.276498 1.250633 15 1 0 -1.098327 1.276357 1.250958 16 1 0 -1.276490 2.122966 -0.337960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421853 3.7454724 2.3791466 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 228.7975946233 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) = -231.602778686 A.U. after 11 cycles Convg = 0.1849D-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 -0.001042663 0.000401269 0.000164019 2 6 -0.000547247 0.000164098 -0.001668478 3 6 0.000729785 -0.001268968 0.002230669 4 6 0.001274373 0.002332656 0.000208855 5 6 -0.000778237 -0.001357803 -0.000815336 6 6 -0.001077405 0.000176802 0.000290691 7 1 0.000141573 0.000183819 -0.000549110 8 1 0.000409702 -0.000385377 -0.000088683 9 1 0.000471335 0.000023718 -0.000318650 10 1 0.000009836 0.000103390 0.000036897 11 1 0.000026594 -0.000587368 -0.000119288 12 1 -0.000010265 -0.000021647 0.000104172 13 1 0.000220027 0.000141541 0.000150559 14 1 0.000017867 0.000246824 -0.000041752 15 1 -0.000042282 -0.000161942 0.000190243 16 1 0.000197007 0.000008988 0.000225192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332656 RMS 0.000717328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001941671 RMS 0.000407235 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 --- -0.17375 0.00582 0.01408 0.01492 0.01776 Eigenvalues --- 0.01976 0.04070 0.04718 0.05260 0.06278 Eigenvalues --- 0.06403 0.06423 0.06568 0.06669 0.07342 Eigenvalues --- 0.07742 0.07865 0.08168 0.08271 0.08667 Eigenvalues --- 0.09707 0.09908 0.15000 0.15004 0.15590 Eigenvalues --- 0.15845 0.19201 0.26779 0.34428 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34472 Eigenvalues --- 0.34495 0.34597 0.37129 0.38584 0.39724 Eigenvalues --- 0.40589 0.452311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19638 -0.00005 -0.00084 -0.17091 0.01056 R6 R7 R8 R9 R10 1 0.61959 -0.00362 -0.00310 -0.17091 -0.00310 R11 R12 R13 R14 R15 1 -0.00362 0.19637 0.01057 -0.00084 -0.00005 R16 A1 A2 A3 A4 1 -0.54552 -0.04146 -0.00801 -0.00619 -0.02403 A5 A6 A7 A8 A9 1 0.02029 0.00816 -0.10069 0.03478 0.03420 A10 A11 A12 A13 A14 1 -0.01824 -0.04058 0.01310 -0.10069 -0.04060 A15 A16 A17 A18 A19 1 -0.01821 0.03420 0.03477 0.01309 -0.02406 A20 A21 A22 A23 A24 1 0.00817 0.02032 -0.00804 -0.04143 -0.00619 A25 A26 A27 A28 A29 1 0.09580 -0.02443 0.04211 0.09579 0.04213 A30 D1 D2 D3 D4 1 -0.02444 0.08508 0.06935 -0.03711 -0.05284 D5 D6 D7 D8 D9 1 0.03182 0.10860 -0.06522 0.04997 0.12675 D10 D11 D12 D13 D14 1 -0.04708 0.00007 0.00730 0.00929 -0.00915 D15 D16 D17 D18 D19 1 -0.00192 0.00007 -0.00716 0.00007 0.00206 D20 D21 D22 D23 D24 1 -0.03188 -0.05003 0.06519 0.04704 -0.10863 D25 D26 D27 D28 D29 1 -0.12678 0.03707 -0.08511 0.05279 -0.06939 D30 D31 D32 D33 D34 1 0.06789 0.05217 0.00004 -0.01881 -0.01881 D35 D36 D37 D38 D39 1 0.01891 0.00006 0.00006 0.01892 0.00007 D40 D41 D42 1 0.00007 -0.06795 -0.05222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05297 0.19638 -0.00197 -0.17375 2 R2 0.00398 -0.00005 0.00000 0.00582 3 R3 0.00290 -0.00084 0.00000 0.01408 4 R4 -0.05339 -0.17091 -0.00055 0.01492 5 R5 -0.00008 0.01056 -0.00019 0.01776 6 R6 0.58103 0.61959 0.00000 0.01976 7 R7 -0.00420 -0.00362 0.00000 0.04070 8 R8 -0.00311 -0.00310 0.00022 0.04718 9 R9 -0.05339 -0.17091 0.00000 0.05260 10 R10 -0.00311 -0.00310 0.00000 0.06278 11 R11 -0.00420 -0.00362 0.00000 0.06403 12 R12 0.05297 0.19637 0.00010 0.06423 13 R13 -0.00008 0.01057 0.00000 0.06568 14 R14 0.00290 -0.00084 0.00027 0.06669 15 R15 0.00398 -0.00005 -0.00033 0.07342 16 R16 -0.58446 -0.54552 0.00040 0.07742 17 A1 -0.04289 -0.04146 0.00000 0.07865 18 A2 -0.01345 -0.00801 -0.00013 0.08168 19 A3 -0.02012 -0.00619 0.00000 0.08271 20 A4 -0.00023 -0.02403 0.00000 0.08667 21 A5 -0.00702 0.02029 -0.00016 0.09707 22 A6 0.00691 0.00816 0.00016 0.09908 23 A7 -0.10883 -0.10069 0.00002 0.15000 24 A8 0.04414 0.03478 0.00000 0.15004 25 A9 0.01451 0.03420 -0.00006 0.15590 26 A10 -0.04299 -0.01824 0.00000 0.15845 27 A11 -0.00146 -0.04058 0.00000 0.19201 28 A12 0.02085 0.01310 0.00137 0.26779 29 A13 -0.10883 -0.10069 -0.00002 0.34428 30 A14 -0.00146 -0.04060 0.00000 0.34436 31 A15 -0.04297 -0.01821 0.00000 0.34436 32 A16 0.01449 0.03420 0.00003 0.34437 33 A17 0.04415 0.03477 0.00000 0.34441 34 A18 0.02085 0.01309 0.00000 0.34441 35 A19 -0.00026 -0.02406 -0.00015 0.34472 36 A20 0.00693 0.00817 0.00020 0.34495 37 A21 -0.00701 0.02032 0.00000 0.34597 38 A22 -0.01347 -0.00804 -0.00129 0.37129 39 A23 -0.04289 -0.04143 0.00000 0.38584 40 A24 -0.02012 -0.00619 0.00156 0.39724 41 A25 0.11111 0.09580 0.00000 0.40589 42 A26 0.04263 -0.02443 0.00197 0.45231 43 A27 -0.00114 0.04211 0.000001000.00000 44 A28 0.11110 0.09579 0.000001000.00000 45 A29 -0.00115 0.04213 0.000001000.00000 46 A30 0.04265 -0.02444 0.000001000.00000 47 D1 0.16384 0.08508 0.000001000.00000 48 D2 0.16350 0.06935 0.000001000.00000 49 D3 -0.00738 -0.03711 0.000001000.00000 50 D4 -0.00772 -0.05284 0.000001000.00000 51 D5 0.05814 0.03182 0.000001000.00000 52 D6 0.16697 0.10860 0.000001000.00000 53 D7 -0.00375 -0.06522 0.000001000.00000 54 D8 0.05569 0.04997 0.000001000.00000 55 D9 0.16452 0.12675 0.000001000.00000 56 D10 -0.00620 -0.04708 0.000001000.00000 57 D11 0.00001 0.00007 0.000001000.00000 58 D12 -0.00338 0.00730 0.000001000.00000 59 D13 0.01248 0.00929 0.000001000.00000 60 D14 -0.01247 -0.00915 0.000001000.00000 61 D15 -0.01587 -0.00192 0.000001000.00000 62 D16 0.00000 0.00007 0.000001000.00000 63 D17 0.00339 -0.00716 0.000001000.00000 64 D18 -0.00001 0.00007 0.000001000.00000 65 D19 0.01585 0.00206 0.000001000.00000 66 D20 -0.05812 -0.03188 0.000001000.00000 67 D21 -0.05570 -0.05003 0.000001000.00000 68 D22 0.00377 0.06519 0.000001000.00000 69 D23 0.00619 0.04704 0.000001000.00000 70 D24 -0.16694 -0.10863 0.000001000.00000 71 D25 -0.16452 -0.12678 0.000001000.00000 72 D26 0.00736 0.03707 0.000001000.00000 73 D27 -0.16386 -0.08511 0.000001000.00000 74 D28 0.00772 0.05279 0.000001000.00000 75 D29 -0.16350 -0.06939 0.000001000.00000 76 D30 0.05362 0.06789 0.000001000.00000 77 D31 0.05329 0.05217 0.000001000.00000 78 D32 -0.00002 0.00004 0.000001000.00000 79 D33 -0.00352 -0.01881 0.000001000.00000 80 D34 0.01251 -0.01881 0.000001000.00000 81 D35 -0.01253 0.01891 0.000001000.00000 82 D36 -0.01603 0.00006 0.000001000.00000 83 D37 0.00000 0.00006 0.000001000.00000 84 D38 0.00350 0.01892 0.000001000.00000 85 D39 0.00000 0.00007 0.000001000.00000 86 D40 0.01603 0.00007 0.000001000.00000 87 D41 -0.05363 -0.06795 0.000001000.00000 88 D42 -0.05327 -0.05222 0.000001000.00000 RFO step: Lambda0=2.239002168D-05 Lambda=-5.53097699D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00308888 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60664 0.00009 0.00000 0.00413 0.00413 2.61077 R2 2.02874 0.00019 0.00000 0.00067 0.00067 2.02941 R3 2.02964 -0.00005 0.00000 0.00014 0.00014 2.02978 R4 2.60944 0.00194 0.00000 0.00204 0.00204 2.61148 R5 2.03516 -0.00055 0.00000 -0.00085 -0.00085 2.03431 R6 4.05043 -0.00125 0.00000 -0.00813 -0.00812 4.04231 R7 2.02887 0.00022 0.00000 0.00064 0.00064 2.02951 R8 2.03010 -0.00005 0.00000 -0.00004 -0.00004 2.03006 R9 2.60942 0.00194 0.00000 0.00204 0.00204 2.61147 R10 2.03010 -0.00005 0.00000 -0.00004 -0.00004 2.03006 R11 2.02887 0.00022 0.00000 0.00064 0.00064 2.02950 R12 2.60665 0.00010 0.00000 0.00413 0.00413 2.61078 R13 2.03516 -0.00055 0.00000 -0.00085 -0.00085 2.03431 R14 2.02964 -0.00005 0.00000 0.00014 0.00014 2.02978 R15 2.02874 0.00019 0.00000 0.00067 0.00067 2.02941 R16 4.07101 0.00063 0.00000 -0.02254 -0.02254 4.04847 A1 2.08880 0.00015 0.00000 -0.00063 -0.00066 2.08814 A2 2.07918 -0.00011 0.00000 -0.00251 -0.00254 2.07664 A3 2.00596 -0.00011 0.00000 -0.00284 -0.00287 2.00309 A4 2.12161 0.00093 0.00000 0.00120 0.00119 2.12279 A5 2.05225 -0.00049 0.00000 -0.00155 -0.00155 2.05069 A6 2.05241 -0.00045 0.00000 -0.00151 -0.00151 2.05090 A7 1.80242 -0.00001 0.00000 0.00175 0.00175 1.80416 A8 2.08781 0.00010 0.00000 0.00050 0.00050 2.08831 A9 2.07460 -0.00008 0.00000 -0.00006 -0.00006 2.07454 A10 1.76297 0.00009 0.00000 -0.00036 -0.00036 1.76262 A11 1.59585 0.00006 0.00000 0.00022 0.00023 1.59607 A12 2.00306 -0.00010 0.00000 -0.00137 -0.00137 2.00169 A13 1.80238 -0.00001 0.00000 0.00175 0.00174 1.80413 A14 1.59590 0.00006 0.00000 0.00023 0.00023 1.59614 A15 1.76292 0.00009 0.00000 -0.00037 -0.00036 1.76256 A16 2.07456 -0.00008 0.00000 -0.00006 -0.00006 2.07449 A17 2.08786 0.00010 0.00000 0.00051 0.00051 2.08837 A18 2.00306 -0.00010 0.00000 -0.00137 -0.00137 2.00170 A19 2.12161 0.00093 0.00000 0.00119 0.00119 2.12279 A20 2.05240 -0.00045 0.00000 -0.00150 -0.00151 2.05090 A21 2.05225 -0.00049 0.00000 -0.00155 -0.00156 2.05070 A22 2.07922 -0.00011 0.00000 -0.00251 -0.00253 2.07669 A23 2.08875 0.00015 0.00000 -0.00063 -0.00066 2.08809 A24 2.00595 -0.00011 0.00000 -0.00285 -0.00287 2.00308 A25 1.79858 -0.00022 0.00000 0.00441 0.00440 1.80298 A26 1.75373 0.00043 0.00000 0.00398 0.00399 1.75772 A27 1.59223 -0.00010 0.00000 0.00356 0.00357 1.59579 A28 1.79861 -0.00022 0.00000 0.00441 0.00440 1.80301 A29 1.59217 -0.00010 0.00000 0.00355 0.00356 1.59573 A30 1.75379 0.00044 0.00000 0.00399 0.00400 1.75778 D1 3.06391 0.00015 0.00000 0.00135 0.00134 3.06526 D2 0.28701 0.00028 0.00000 0.00743 0.00742 0.29444 D3 -0.58707 -0.00003 0.00000 -0.01242 -0.01241 -0.59948 D4 2.91921 0.00011 0.00000 -0.00634 -0.00633 2.91288 D5 -1.14033 0.00021 0.00000 0.00773 0.00773 -1.13260 D6 -3.07923 0.00007 0.00000 0.00671 0.00671 -3.07252 D7 0.59055 0.00025 0.00000 0.00902 0.00902 0.59957 D8 1.63654 0.00007 0.00000 0.00164 0.00164 1.63818 D9 -0.30236 -0.00008 0.00000 0.00062 0.00062 -0.30174 D10 -2.91577 0.00010 0.00000 0.00293 0.00293 -2.91284 D11 -0.00031 0.00000 0.00000 -0.00002 -0.00002 -0.00034 D12 2.09644 -0.00006 0.00000 0.00027 0.00027 2.09671 D13 -2.16946 -0.00014 0.00000 -0.00113 -0.00113 -2.17058 D14 2.16881 0.00014 0.00000 0.00107 0.00107 2.16989 D15 -2.01762 0.00008 0.00000 0.00137 0.00137 -2.01625 D16 -0.00033 0.00000 0.00000 -0.00003 -0.00003 -0.00036 D17 -2.09710 0.00006 0.00000 -0.00032 -0.00032 -2.09742 D18 -0.00035 0.00000 0.00000 -0.00003 -0.00003 -0.00037 D19 2.01694 -0.00007 0.00000 -0.00142 -0.00142 2.01552 D20 1.14063 -0.00021 0.00000 -0.00771 -0.00771 1.13292 D21 -1.63624 -0.00007 0.00000 -0.00162 -0.00162 -1.63786 D22 -0.59028 -0.00025 0.00000 -0.00900 -0.00900 -0.59929 D23 2.91603 -0.00010 0.00000 -0.00292 -0.00291 2.91312 D24 3.07946 -0.00007 0.00000 -0.00669 -0.00670 3.07277 D25 0.30259 0.00008 0.00000 -0.00061 -0.00061 0.30199 D26 0.58734 0.00002 0.00000 0.01243 0.01242 0.59976 D27 -3.06368 -0.00015 0.00000 -0.00134 -0.00133 -3.06502 D28 -2.91895 -0.00011 0.00000 0.00635 0.00634 -2.91261 D29 -0.28679 -0.00028 0.00000 -0.00742 -0.00741 -0.29420 D30 1.13870 -0.00031 0.00000 -0.00635 -0.00636 1.13234 D31 -1.63821 -0.00018 0.00000 -0.00027 -0.00028 -1.63848 D32 -0.00031 0.00000 0.00000 -0.00002 -0.00002 -0.00034 D33 -2.10024 0.00018 0.00000 0.00088 0.00088 -2.09937 D34 2.16459 0.00026 0.00000 0.00257 0.00258 2.16717 D35 -2.16523 -0.00026 0.00000 -0.00262 -0.00263 -2.16786 D36 2.01802 -0.00008 0.00000 -0.00172 -0.00173 2.01629 D37 -0.00033 0.00000 0.00000 -0.00003 -0.00003 -0.00036 D38 2.09958 -0.00018 0.00000 -0.00093 -0.00093 2.09866 D39 -0.00035 0.00000 0.00000 -0.00003 -0.00003 -0.00037 D40 -2.01870 0.00008 0.00000 0.00167 0.00167 -2.01703 D41 -1.13840 0.00031 0.00000 0.00637 0.00638 -1.13202 D42 1.63850 0.00018 0.00000 0.00029 0.00030 1.63880 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.010533 0.001800 NO RMS Displacement 0.003088 0.001200 NO Predicted change in Energy=-1.651892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083402 -0.570802 0.219947 2 6 0 0.095227 0.342845 1.240752 3 6 0 1.187692 0.281920 2.084881 4 6 0 0.908449 -1.567633 3.122623 5 6 0 -0.267688 -2.059089 2.588865 6 6 0 -0.363602 -2.422949 1.259531 7 1 0 -0.978508 -0.537053 -0.372460 8 1 0 -0.773339 0.874833 1.589252 9 1 0 -1.182445 -1.833695 3.109716 10 1 0 0.492102 -2.855244 0.775160 11 1 0 -1.311087 -2.734149 0.861127 12 1 0 0.779548 -0.956607 -0.290147 13 1 0 1.262766 0.968724 2.907116 14 1 0 2.130004 -0.050338 1.690302 15 1 0 1.843474 -1.947053 2.754099 16 1 0 0.930452 -1.234887 4.143505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381558 0.000000 3 C 2.412632 1.381936 0.000000 4 C 3.225364 2.802266 2.139096 0.000000 5 C 2.803700 2.778201 2.802223 1.381928 0.000000 6 C 2.142357 2.803657 3.225528 2.412632 1.381565 7 H 1.073917 2.128281 3.376635 4.103450 3.404600 8 H 2.107337 1.076508 2.107804 3.338455 3.140511 9 H 3.339695 3.140509 3.338213 2.107794 1.076508 10 H 2.420360 3.256080 3.470016 2.709588 2.121478 11 H 2.568734 3.404368 4.103431 3.376606 2.128254 12 H 1.074116 2.121444 2.709481 3.469433 3.255899 13 H 3.376861 2.128766 1.073968 2.570037 3.407525 14 H 2.707765 2.120614 1.074262 2.417834 3.254446 15 H 3.468263 3.254262 2.417897 1.074263 2.120580 16 H 4.106485 3.407758 2.569982 1.073967 2.128792 6 7 8 9 10 6 C 0.000000 7 H 2.568678 0.000000 8 H 3.339456 2.425661 0.000000 9 H 2.107347 3.721347 3.132939 0.000000 10 H 1.074115 2.975522 4.022134 3.049233 0.000000 11 H 1.073918 2.541569 3.720765 2.425597 1.809294 12 H 2.420424 1.809299 3.049225 4.022160 2.195980 13 H 4.106465 4.248093 2.427201 3.724736 4.445435 14 H 3.468849 3.762276 3.048861 4.020872 3.374567 15 H 2.707655 4.441514 4.020898 3.048853 2.562658 16 H 3.376889 4.952276 3.725323 2.427267 3.763437 11 12 13 14 15 11 H 0.000000 12 H 2.975877 0.000000 13 H 4.951976 3.763362 0.000000 14 H 4.442013 2.562661 1.808653 0.000000 15 H 3.762196 3.373478 2.976977 2.193465 0.000000 16 H 4.248093 4.444939 2.548528 2.976623 1.808658 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 1.070977 -1.206343 0.179264 2 6 0 1.389101 -0.000261 -0.414761 3 6 0 1.069749 1.206289 0.178533 4 6 0 -1.069347 1.206536 0.178849 5 6 0 -1.389101 0.000257 -0.414762 6 6 0 -1.071380 -1.206095 0.178948 7 1 0 1.270521 -2.123980 -0.341718 8 1 0 1.566470 -0.000684 -1.476557 9 1 0 -1.566468 0.000180 -1.476558 10 1 0 -1.098322 -1.282160 1.250027 11 1 0 -1.271048 -2.123489 -0.342416 12 1 0 1.097658 -1.282015 1.250379 13 1 0 1.274527 2.124111 -0.340192 14 1 0 1.097066 1.280646 1.249871 15 1 0 -1.096400 1.280497 1.250222 16 1 0 -1.274001 2.124602 -0.339491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334321 3.7587464 2.3806395 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 228.8146539832 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) = -231.602795094 A.U. after 10 cycles Convg = 0.6952D-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 -0.000468615 0.000531151 0.000624245 2 6 0.000368353 -0.000222076 -0.000819012 3 6 -0.000227966 -0.000298366 0.000366347 4 6 -0.000106136 0.000504725 -0.000084887 5 6 0.000301007 -0.000661059 -0.000574522 6 6 -0.000493891 0.000368611 0.000715864 7 1 0.000193712 0.000267632 -0.000247190 8 1 0.000087620 -0.000222023 0.000053651 9 1 0.000141564 0.000134947 -0.000146834 10 1 0.000082829 0.000073518 0.000035534 11 1 0.000096594 -0.000387051 0.000116914 12 1 0.000066435 -0.000024978 0.000087708 13 1 0.000021697 0.000087647 -0.000108488 14 1 -0.000016395 0.000046114 -0.000050440 15 1 -0.000031177 -0.000061874 0.000013234 16 1 -0.000015630 -0.000136918 0.000017876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819012 RMS 0.000309020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000734833 RMS 0.000158129 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 --- -0.16239 0.00583 0.00902 0.01402 0.01824 Eigenvalues --- 0.01980 0.04079 0.04442 0.05264 0.06269 Eigenvalues --- 0.06409 0.06471 0.06587 0.06618 0.07198 Eigenvalues --- 0.07667 0.07861 0.08153 0.08278 0.08671 Eigenvalues --- 0.09737 0.09922 0.14964 0.14980 0.15434 Eigenvalues --- 0.15894 0.19239 0.26159 0.34427 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34472 Eigenvalues --- 0.34498 0.34597 0.36807 0.38572 0.39406 Eigenvalues --- 0.40598 0.457601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.18803 -0.00083 -0.00085 -0.17522 0.00969 R6 R7 R8 R9 R10 1 0.64554 -0.00464 -0.00354 -0.17521 -0.00354 R11 R12 R13 R14 R15 1 -0.00464 0.18801 0.00969 -0.00085 -0.00083 R16 A1 A2 A3 A4 1 -0.51706 -0.04326 -0.00475 -0.00172 -0.02155 A5 A6 A7 A8 A9 1 0.02039 0.00939 -0.10744 0.03557 0.03385 A10 A11 A12 A13 A14 1 -0.01442 -0.04478 0.01675 -0.10740 -0.04486 A15 A16 A17 A18 A19 1 -0.01434 0.03390 0.03551 0.01674 -0.02159 A20 A21 A22 A23 A24 1 0.00942 0.02039 -0.00481 -0.04319 -0.00171 A25 A26 A27 A28 A29 1 0.08843 -0.02909 0.04029 0.08838 0.04037 A30 D1 D2 D3 D4 1 -0.02916 0.08636 0.05908 -0.01835 -0.04564 D5 D6 D7 D8 D9 1 0.01759 0.09409 -0.08860 0.04710 0.12360 D10 D11 D12 D13 D14 1 -0.05909 0.00043 0.00476 0.01002 -0.00916 D15 D16 D17 D18 D19 1 -0.00482 0.00043 -0.00388 0.00045 0.00571 D20 D21 D22 D23 D24 1 -0.01798 -0.04749 0.08826 0.05875 -0.09440 D25 D26 D27 D28 D29 1 -0.12391 0.01801 -0.08666 0.04530 -0.05937 D30 D31 D32 D33 D34 1 0.08104 0.05376 0.00039 -0.02099 -0.02474 D35 D36 D37 D38 D39 1 0.02556 0.00418 0.00043 0.02183 0.00045 D40 D41 D42 1 -0.00331 -0.08142 -0.05414 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 0.18803 -0.00069 -0.16239 2 R2 0.00405 -0.00083 0.00000 0.00583 3 R3 0.00296 -0.00085 -0.00019 0.00902 4 R4 -0.05320 -0.17522 0.00000 0.01402 5 R5 -0.00003 0.00969 -0.00005 0.01824 6 R6 0.58231 0.64554 0.00000 0.01980 7 R7 -0.00413 -0.00464 0.00000 0.04079 8 R8 -0.00304 -0.00354 -0.00009 0.04442 9 R9 -0.05320 -0.17521 0.00000 0.05264 10 R10 -0.00304 -0.00354 0.00000 0.06269 11 R11 -0.00413 -0.00464 0.00000 0.06409 12 R12 0.05305 0.18801 0.00023 0.06471 13 R13 -0.00003 0.00969 0.00000 0.06587 14 R14 0.00296 -0.00085 0.00002 0.06618 15 R15 0.00405 -0.00083 -0.00013 0.07198 16 R16 -0.58363 -0.51706 0.00004 0.07667 17 A1 -0.04374 -0.04326 0.00000 0.07861 18 A2 -0.01424 -0.00475 0.00008 0.08153 19 A3 -0.02063 -0.00172 0.00000 0.08278 20 A4 -0.00009 -0.02155 0.00000 0.08671 21 A5 -0.00686 0.02039 -0.00006 0.09737 22 A6 0.00681 0.00939 -0.00001 0.09922 23 A7 -0.10947 -0.10744 0.00013 0.14964 24 A8 0.04433 0.03557 0.00000 0.14980 25 A9 0.01457 0.03385 0.00038 0.15434 26 A10 -0.04301 -0.01442 0.00000 0.15894 27 A11 -0.00063 -0.04478 0.00000 0.19239 28 A12 0.02089 0.01675 0.00055 0.26159 29 A13 -0.10947 -0.10740 0.00001 0.34427 30 A14 -0.00063 -0.04486 0.00000 0.34436 31 A15 -0.04299 -0.01434 0.00000 0.34436 32 A16 0.01455 0.03390 0.00001 0.34437 33 A17 0.04433 0.03551 0.00000 0.34441 34 A18 0.02089 0.01674 0.00000 0.34441 35 A19 -0.00012 -0.02159 0.00001 0.34472 36 A20 0.00683 0.00942 -0.00003 0.34498 37 A21 -0.00684 0.02039 0.00000 0.34597 38 A22 -0.01426 -0.00481 -0.00041 0.36807 39 A23 -0.04374 -0.04319 0.00000 0.38572 40 A24 -0.02062 -0.00171 0.00046 0.39406 41 A25 0.11034 0.08843 0.00000 0.40598 42 A26 0.04294 -0.02909 -0.00087 0.45760 43 A27 -0.00039 0.04029 0.000001000.00000 44 A28 0.11033 0.08838 0.000001000.00000 45 A29 -0.00040 0.04037 0.000001000.00000 46 A30 0.04296 -0.02916 0.000001000.00000 47 D1 0.16460 0.08636 0.000001000.00000 48 D2 0.16364 0.05908 0.000001000.00000 49 D3 -0.00627 -0.01835 0.000001000.00000 50 D4 -0.00724 -0.04564 0.000001000.00000 51 D5 0.05645 0.01759 0.000001000.00000 52 D6 0.16581 0.09409 0.000001000.00000 53 D7 -0.00485 -0.08860 0.000001000.00000 54 D8 0.05465 0.04710 0.000001000.00000 55 D9 0.16401 0.12360 0.000001000.00000 56 D10 -0.00665 -0.05909 0.000001000.00000 57 D11 0.00001 0.00043 0.000001000.00000 58 D12 -0.00334 0.00476 0.000001000.00000 59 D13 0.01276 0.01002 0.000001000.00000 60 D14 -0.01275 -0.00916 0.000001000.00000 61 D15 -0.01610 -0.00482 0.000001000.00000 62 D16 0.00000 0.00043 0.000001000.00000 63 D17 0.00334 -0.00388 0.000001000.00000 64 D18 -0.00001 0.00045 0.000001000.00000 65 D19 0.01609 0.00571 0.000001000.00000 66 D20 -0.05643 -0.01798 0.000001000.00000 67 D21 -0.05466 -0.04749 0.000001000.00000 68 D22 0.00487 0.08826 0.000001000.00000 69 D23 0.00664 0.05875 0.000001000.00000 70 D24 -0.16579 -0.09440 0.000001000.00000 71 D25 -0.16401 -0.12391 0.000001000.00000 72 D26 0.00625 0.01801 0.000001000.00000 73 D27 -0.16463 -0.08666 0.000001000.00000 74 D28 0.00724 0.04530 0.000001000.00000 75 D29 -0.16364 -0.05937 0.000001000.00000 76 D30 0.05473 0.08104 0.000001000.00000 77 D31 0.05376 0.05376 0.000001000.00000 78 D32 -0.00002 0.00039 0.000001000.00000 79 D33 -0.00347 -0.02099 0.000001000.00000 80 D34 0.01267 -0.02474 0.000001000.00000 81 D35 -0.01270 0.02556 0.000001000.00000 82 D36 -0.01615 0.00418 0.000001000.00000 83 D37 0.00000 0.00043 0.000001000.00000 84 D38 0.00345 0.02183 0.000001000.00000 85 D39 0.00000 0.00045 0.000001000.00000 86 D40 0.01615 -0.00331 0.000001000.00000 87 D41 -0.05473 -0.08142 0.000001000.00000 88 D42 -0.05374 -0.05414 0.000001000.00000 RFO step: Lambda0=2.900578610D-06 Lambda=-1.03907531D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123621 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00073 0.00000 -0.00032 -0.00032 2.61044 R2 2.02941 -0.00002 0.00000 0.00001 0.00001 2.02942 R3 2.02978 0.00002 0.00000 0.00022 0.00022 2.03001 R4 2.61148 -0.00009 0.00000 -0.00133 -0.00133 2.61015 R5 2.03431 -0.00016 0.00000 -0.00014 -0.00014 2.03416 R6 4.04231 -0.00021 0.00000 -0.00379 -0.00379 4.03852 R7 2.02951 -0.00003 0.00000 -0.00009 -0.00009 2.02941 R8 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R9 2.61147 -0.00009 0.00000 -0.00133 -0.00133 2.61014 R10 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03006 R11 2.02950 -0.00003 0.00000 -0.00009 -0.00009 2.02941 R12 2.61078 -0.00073 0.00000 -0.00032 -0.00032 2.61046 R13 2.03431 -0.00016 0.00000 -0.00014 -0.00014 2.03416 R14 2.02978 0.00002 0.00000 0.00022 0.00022 2.03001 R15 2.02941 -0.00002 0.00000 0.00001 0.00001 2.02942 R16 4.04847 0.00041 0.00000 -0.01065 -0.01065 4.03781 A1 2.08814 -0.00001 0.00000 -0.00077 -0.00078 2.08736 A2 2.07664 -0.00008 0.00000 -0.00203 -0.00204 2.07461 A3 2.00309 -0.00001 0.00000 -0.00146 -0.00147 2.00162 A4 2.12279 0.00024 0.00000 -0.00021 -0.00021 2.12258 A5 2.05069 -0.00014 0.00000 -0.00059 -0.00059 2.05011 A6 2.05090 -0.00012 0.00000 -0.00035 -0.00035 2.05055 A7 1.80416 0.00004 0.00000 0.00116 0.00116 1.80532 A8 2.08831 -0.00004 0.00000 -0.00034 -0.00034 2.08797 A9 2.07454 -0.00004 0.00000 -0.00022 -0.00022 2.07432 A10 1.76262 0.00012 0.00000 0.00066 0.00066 1.76328 A11 1.59607 -0.00002 0.00000 -0.00037 -0.00037 1.59570 A12 2.00169 0.00001 0.00000 -0.00021 -0.00021 2.00148 A13 1.80413 0.00004 0.00000 0.00116 0.00115 1.80528 A14 1.59614 -0.00002 0.00000 -0.00037 -0.00037 1.59577 A15 1.76256 0.00012 0.00000 0.00065 0.00065 1.76321 A16 2.07449 -0.00004 0.00000 -0.00022 -0.00022 2.07427 A17 2.08837 -0.00004 0.00000 -0.00033 -0.00034 2.08803 A18 2.00170 0.00001 0.00000 -0.00021 -0.00021 2.00149 A19 2.12279 0.00024 0.00000 -0.00021 -0.00021 2.12258 A20 2.05090 -0.00012 0.00000 -0.00034 -0.00034 2.05055 A21 2.05070 -0.00014 0.00000 -0.00059 -0.00059 2.05011 A22 2.07669 -0.00008 0.00000 -0.00202 -0.00203 2.07466 A23 2.08809 -0.00001 0.00000 -0.00077 -0.00079 2.08730 A24 2.00308 -0.00001 0.00000 -0.00146 -0.00148 2.00161 A25 1.80298 -0.00003 0.00000 0.00242 0.00241 1.80539 A26 1.75772 0.00030 0.00000 0.00374 0.00374 1.76146 A27 1.59579 -0.00008 0.00000 0.00219 0.00219 1.59798 A28 1.80301 -0.00003 0.00000 0.00242 0.00242 1.80543 A29 1.59573 -0.00008 0.00000 0.00218 0.00218 1.59791 A30 1.75778 0.00030 0.00000 0.00375 0.00375 1.76153 D1 3.06526 0.00019 0.00000 0.00267 0.00266 3.06792 D2 0.29444 0.00027 0.00000 0.00621 0.00621 0.30065 D3 -0.59948 -0.00001 0.00000 -0.00668 -0.00668 -0.60616 D4 2.91288 0.00006 0.00000 -0.00313 -0.00313 2.90975 D5 -1.13260 0.00012 0.00000 0.00392 0.00392 -1.12868 D6 -3.07252 -0.00003 0.00000 0.00245 0.00245 -3.07007 D7 0.59957 0.00011 0.00000 0.00410 0.00410 0.60366 D8 1.63818 0.00004 0.00000 0.00033 0.00033 1.63851 D9 -0.30174 -0.00011 0.00000 -0.00115 -0.00115 -0.30289 D10 -2.91284 0.00002 0.00000 0.00050 0.00050 -2.91234 D11 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D12 2.09671 -0.00004 0.00000 -0.00013 -0.00013 2.09658 D13 -2.17058 -0.00002 0.00000 -0.00035 -0.00035 -2.17093 D14 2.16989 0.00002 0.00000 0.00038 0.00038 2.17026 D15 -2.01625 -0.00002 0.00000 0.00023 0.00023 -2.01602 D16 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D17 -2.09742 0.00004 0.00000 0.00016 0.00016 -2.09726 D18 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D19 2.01552 0.00002 0.00000 -0.00021 -0.00021 2.01531 D20 1.13292 -0.00012 0.00000 -0.00394 -0.00394 1.12898 D21 -1.63786 -0.00004 0.00000 -0.00034 -0.00034 -1.63820 D22 -0.59929 -0.00011 0.00000 -0.00412 -0.00412 -0.60341 D23 2.91312 -0.00003 0.00000 -0.00053 -0.00052 2.91259 D24 3.07277 0.00003 0.00000 -0.00248 -0.00248 3.07029 D25 0.30199 0.00011 0.00000 0.00112 0.00112 0.30311 D26 0.59976 0.00001 0.00000 0.00666 0.00666 0.60642 D27 -3.06502 -0.00019 0.00000 -0.00270 -0.00269 -3.06771 D28 -2.91261 -0.00006 0.00000 0.00312 0.00311 -2.90950 D29 -0.29420 -0.00027 0.00000 -0.00624 -0.00624 -0.30044 D30 1.13234 -0.00016 0.00000 -0.00330 -0.00330 1.12904 D31 -1.63848 -0.00008 0.00000 0.00025 0.00025 -1.63824 D32 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00032 D33 -2.09937 0.00011 0.00000 0.00109 0.00109 -2.09828 D34 2.16717 0.00010 0.00000 0.00166 0.00166 2.16883 D35 -2.16786 -0.00010 0.00000 -0.00163 -0.00164 -2.16950 D36 2.01629 0.00001 0.00000 -0.00056 -0.00056 2.01574 D37 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00034 D38 2.09866 -0.00011 0.00000 -0.00106 -0.00106 2.09759 D39 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D40 -2.01703 -0.00001 0.00000 0.00059 0.00059 -2.01644 D41 -1.13202 0.00016 0.00000 0.00329 0.00329 -1.12873 D42 1.63880 0.00008 0.00000 -0.00026 -0.00026 1.63854 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.005324 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-3.741630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084227 -0.572855 0.221871 2 6 0 0.096028 0.342900 1.240267 3 6 0 1.187071 0.280924 2.085008 4 6 0 0.908080 -1.566890 3.121787 5 6 0 -0.266990 -2.059706 2.588753 6 6 0 -0.363676 -2.420132 1.258716 7 1 0 -0.977837 -0.535943 -0.372612 8 1 0 -0.772221 0.875511 1.588368 9 1 0 -1.181642 -1.835034 3.109942 10 1 0 0.491834 -2.854433 0.775538 11 1 0 -1.310687 -2.735004 0.862058 12 1 0 0.779136 -0.956608 -0.289321 13 1 0 1.262087 0.968260 2.906741 14 1 0 2.129513 -0.051545 1.690931 15 1 0 1.843346 -1.945829 2.753390 16 1 0 0.929828 -1.234790 4.142834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.411725 1.381232 0.000000 4 C 3.222156 2.801221 2.137092 0.000000 5 C 2.801117 2.778976 2.801178 1.381224 0.000000 6 C 2.136719 2.801073 3.222309 2.411725 1.381395 7 H 1.073922 2.127658 3.375499 4.102481 3.405412 8 H 2.106755 1.076432 2.106896 3.337680 3.141898 9 H 3.337420 3.141898 3.337450 2.106889 1.076432 10 H 2.417436 3.255084 3.468217 2.708489 2.120177 11 H 2.566892 3.405199 4.102466 3.375469 2.127630 12 H 1.074235 2.120141 2.708382 3.467669 3.254921 13 H 3.375815 2.127887 1.073920 2.568765 3.407017 14 H 2.707498 2.119845 1.074257 2.415681 3.253001 15 H 3.465427 3.252836 2.415752 1.074259 2.119808 16 H 4.103708 3.407230 2.568698 1.073919 2.127916 6 7 8 9 10 6 C 0.000000 7 H 2.566824 0.000000 8 H 3.337191 2.424856 0.000000 9 H 2.106762 3.722547 3.135262 0.000000 10 H 1.074233 2.975496 4.021320 3.047809 0.000000 11 H 1.073924 2.543829 3.722002 2.424785 1.808544 12 H 2.417507 1.808549 3.047801 4.021353 2.195042 13 H 4.103692 4.246650 2.425926 3.724455 4.443906 14 H 3.465977 3.761445 3.047952 4.019723 3.372850 15 H 2.707390 4.440578 4.019754 3.047943 2.562039 16 H 3.375844 4.951446 3.725001 2.425998 3.762149 11 12 13 14 15 11 H 0.000000 12 H 2.975857 0.000000 13 H 4.951168 3.762070 0.000000 14 H 4.441053 2.562041 1.808487 0.000000 15 H 3.761364 3.371823 2.975448 2.190667 0.000000 16 H 4.246651 4.443432 2.547891 2.975086 1.808492 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 1.068172 -1.205944 0.178695 2 6 0 1.389488 -0.000193 -0.413884 3 6 0 1.068734 1.205781 0.178186 4 6 0 -1.068359 1.206011 0.178487 5 6 0 -1.389488 0.000295 -0.413885 6 6 0 -1.068547 -1.205713 0.178394 7 1 0 1.271661 -2.123342 -0.341192 8 1 0 1.567631 -0.000671 -1.475473 9 1 0 -1.567631 0.000141 -1.475473 10 1 0 -1.097828 -1.281532 1.249548 11 1 0 -1.272168 -2.122876 -0.341859 12 1 0 1.097214 -1.281383 1.249884 13 1 0 1.274198 2.123308 -0.340691 14 1 0 1.095641 1.280657 1.249492 15 1 0 -1.095026 1.280506 1.249828 16 1 0 -1.273692 2.123774 -0.340021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376749 3.7644382 2.3832791 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 228.9234135644 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) = -231.602798065 A.U. after 9 cycles Convg = 0.7617D-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 -0.000290656 -0.000074798 -0.000249585 2 6 -0.000008202 0.000116012 0.000015566 3 6 0.000182974 0.000353263 0.000090514 4 6 0.000109317 -0.000141098 0.000367222 5 6 -0.000033615 -0.000043432 0.000102319 6 6 -0.000296284 -0.000105837 -0.000231375 7 1 0.000074545 0.000128569 -0.000170657 8 1 0.000031112 -0.000114287 0.000074870 9 1 0.000065568 0.000112423 -0.000051972 10 1 0.000061305 0.000117138 -0.000057121 11 1 0.000022872 -0.000225869 0.000024844 12 1 0.000023447 -0.000120244 0.000073007 13 1 0.000045108 0.000078306 -0.000026942 14 1 -0.000006573 -0.000022011 -0.000000913 15 1 -0.000000020 0.000012302 -0.000016587 16 1 0.000019099 -0.000070437 0.000056810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367222 RMS 0.000134431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352638 RMS 0.000098680 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.15373 0.00584 0.01398 0.01449 0.01975 Eigenvalues --- 0.01983 0.04084 0.04114 0.05266 0.05975 Eigenvalues --- 0.06265 0.06418 0.06600 0.06673 0.07011 Eigenvalues --- 0.07593 0.07857 0.08136 0.08281 0.08675 Eigenvalues --- 0.09765 0.09928 0.13924 0.14964 0.15000 Eigenvalues --- 0.15921 0.19254 0.24399 0.34427 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34472 Eigenvalues --- 0.34500 0.34597 0.36063 0.38570 0.39219 Eigenvalues --- 0.40599 0.462881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19071 0.00009 0.00066 -0.17226 0.00821 R6 R7 R8 R9 R10 1 0.62228 -0.00431 -0.00357 -0.17222 -0.00357 R11 R12 R13 R14 R15 1 -0.00432 0.19066 0.00821 0.00066 0.00009 R16 A1 A2 A3 A4 1 -0.55108 -0.04776 -0.00641 -0.00421 -0.01990 A5 A6 A7 A8 A9 1 0.01751 0.00755 -0.10641 0.03522 0.02908 A10 A11 A12 A13 A14 1 -0.00605 -0.04063 0.01517 -0.10627 -0.04085 A15 A16 A17 A18 A19 1 -0.00585 0.02922 0.03503 0.01513 -0.01993 A20 A21 A22 A23 A24 1 0.00761 0.01748 -0.00658 -0.04757 -0.00418 A25 A26 A27 A28 A29 1 0.09159 -0.02590 0.04960 0.09144 0.04983 A30 D1 D2 D3 D4 1 -0.02610 0.08529 0.06786 -0.03567 -0.05310 D5 D6 D7 D8 D9 1 0.02285 0.08840 -0.07934 0.04232 0.10786 D10 D11 D12 D13 D14 1 -0.05988 0.00116 0.00191 0.00743 -0.00507 D15 D16 D17 D18 D19 1 -0.00431 0.00121 0.00051 0.00127 0.00678 D20 D21 D22 D23 D24 1 -0.02392 -0.04338 0.07840 0.05894 -0.08921 D25 D26 D27 D28 D29 1 -0.10867 0.03475 -0.08608 0.05218 -0.06864 D30 D31 D32 D33 D34 1 0.07601 0.05858 0.00112 -0.02218 -0.02601 D35 D36 D37 D38 D39 1 0.02833 0.00503 0.00120 0.02456 0.00126 D40 D41 D42 1 -0.00257 -0.07707 -0.05963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.19071 0.00013 -0.15373 2 R2 0.00408 0.00009 0.00000 0.00584 3 R3 0.00300 0.00066 0.00000 0.01398 4 R4 -0.05313 -0.17226 0.00003 0.01449 5 R5 0.00000 0.00821 0.00005 0.01975 6 R6 0.58292 0.62228 0.00000 0.01983 7 R7 -0.00410 -0.00431 0.00000 0.04084 8 R8 -0.00301 -0.00357 -0.00012 0.04114 9 R9 -0.05313 -0.17222 0.00000 0.05266 10 R10 -0.00301 -0.00357 -0.00012 0.05975 11 R11 -0.00409 -0.00432 0.00000 0.06265 12 R12 0.05311 0.19066 0.00000 0.06418 13 R13 0.00000 0.00821 0.00000 0.06600 14 R14 0.00300 0.00066 -0.00002 0.06673 15 R15 0.00409 0.00009 -0.00012 0.07011 16 R16 -0.58308 -0.55108 0.00012 0.07593 17 A1 -0.04439 -0.04776 0.00000 0.07857 18 A2 -0.01474 -0.00641 -0.00004 0.08136 19 A3 -0.02099 -0.00421 0.00000 0.08281 20 A4 -0.00001 -0.01990 0.00000 0.08675 21 A5 -0.00678 0.01751 -0.00001 0.09765 22 A6 0.00677 0.00755 0.00004 0.09928 23 A7 -0.10989 -0.10641 0.00039 0.13924 24 A8 0.04452 0.03522 0.00000 0.14964 25 A9 0.01460 0.02908 0.00007 0.15000 26 A10 -0.04298 -0.00605 0.00000 0.15921 27 A11 -0.00024 -0.04063 0.00000 0.19254 28 A12 0.02093 0.01517 0.00042 0.24399 29 A13 -0.10990 -0.10627 -0.00003 0.34427 30 A14 -0.00024 -0.04085 0.00001 0.34436 31 A15 -0.04296 -0.00585 0.00000 0.34436 32 A16 0.01458 0.02922 0.00001 0.34436 33 A17 0.04452 0.03503 0.00000 0.34441 34 A18 0.02093 0.01513 0.00000 0.34441 35 A19 -0.00004 -0.01993 0.00003 0.34472 36 A20 0.00679 0.00761 0.00003 0.34500 37 A21 -0.00677 0.01748 0.00000 0.34597 38 A22 -0.01476 -0.00658 -0.00018 0.36063 39 A23 -0.04439 -0.04757 0.00000 0.38570 40 A24 -0.02098 -0.00418 -0.00010 0.39219 41 A25 0.11002 0.09159 0.00000 0.40599 42 A26 0.04304 -0.02590 0.00063 0.46288 43 A27 0.00009 0.04960 0.000001000.00000 44 A28 0.11001 0.09144 0.000001000.00000 45 A29 0.00008 0.04983 0.000001000.00000 46 A30 0.04306 -0.02610 0.000001000.00000 47 D1 0.16500 0.08529 0.000001000.00000 48 D2 0.16368 0.06786 0.000001000.00000 49 D3 -0.00560 -0.03567 0.000001000.00000 50 D4 -0.00692 -0.05310 0.000001000.00000 51 D5 0.05564 0.02285 0.000001000.00000 52 D6 0.16518 0.08840 0.000001000.00000 53 D7 -0.00542 -0.07934 0.000001000.00000 54 D8 0.05419 0.04232 0.000001000.00000 55 D9 0.16373 0.10786 0.000001000.00000 56 D10 -0.00687 -0.05988 0.000001000.00000 57 D11 0.00001 0.00116 0.000001000.00000 58 D12 -0.00329 0.00191 0.000001000.00000 59 D13 0.01296 0.00743 0.000001000.00000 60 D14 -0.01295 -0.00507 0.000001000.00000 61 D15 -0.01625 -0.00431 0.000001000.00000 62 D16 0.00000 0.00121 0.000001000.00000 63 D17 0.00329 0.00051 0.000001000.00000 64 D18 -0.00001 0.00127 0.000001000.00000 65 D19 0.01624 0.00678 0.000001000.00000 66 D20 -0.05563 -0.02392 0.000001000.00000 67 D21 -0.05420 -0.04338 0.000001000.00000 68 D22 0.00543 0.07840 0.000001000.00000 69 D23 0.00686 0.05894 0.000001000.00000 70 D24 -0.16516 -0.08921 0.000001000.00000 71 D25 -0.16374 -0.10867 0.000001000.00000 72 D26 0.00558 0.03475 0.000001000.00000 73 D27 -0.16502 -0.08608 0.000001000.00000 74 D28 0.00692 0.05218 0.000001000.00000 75 D29 -0.16368 -0.06864 0.000001000.00000 76 D30 0.05542 0.07601 0.000001000.00000 77 D31 0.05410 0.05858 0.000001000.00000 78 D32 -0.00002 0.00112 0.000001000.00000 79 D33 -0.00343 -0.02218 0.000001000.00000 80 D34 0.01282 -0.02601 0.000001000.00000 81 D35 -0.01284 0.02833 0.000001000.00000 82 D36 -0.01624 0.00503 0.000001000.00000 83 D37 0.00000 0.00120 0.000001000.00000 84 D38 0.00341 0.02456 0.000001000.00000 85 D39 0.00000 0.00126 0.000001000.00000 86 D40 0.01625 -0.00257 0.000001000.00000 87 D41 -0.05543 -0.07707 0.000001000.00000 88 D42 -0.05409 -0.05963 0.000001000.00000 RFO step: Lambda0=1.171893643D-07 Lambda=-4.04143857D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072663 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00035 0.00000 0.00050 0.00050 2.61094 R2 2.02942 0.00004 0.00000 0.00005 0.00005 2.02947 R3 2.03001 0.00003 0.00000 0.00004 0.00004 2.03005 R4 2.61015 0.00026 0.00000 0.00080 0.00080 2.61095 R5 2.03416 -0.00006 0.00000 0.00004 0.00004 2.03420 R6 4.03852 0.00028 0.00000 0.00167 0.00167 4.04019 R7 2.02941 0.00003 0.00000 0.00007 0.00007 2.02948 R8 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R9 2.61014 0.00026 0.00000 0.00079 0.00079 2.61093 R10 2.03006 0.00000 0.00000 0.00000 0.00000 2.03005 R11 2.02941 0.00003 0.00000 0.00007 0.00007 2.02948 R12 2.61046 0.00035 0.00000 0.00050 0.00050 2.61096 R13 2.03416 -0.00006 0.00000 0.00004 0.00004 2.03420 R14 2.03001 0.00003 0.00000 0.00004 0.00004 2.03004 R15 2.02942 0.00004 0.00000 0.00005 0.00005 2.02948 R16 4.03781 0.00012 0.00000 0.00301 0.00301 4.04083 A1 2.08736 0.00001 0.00000 0.00057 0.00057 2.08793 A2 2.07461 0.00000 0.00000 -0.00006 -0.00006 2.07454 A3 2.00162 -0.00002 0.00000 -0.00016 -0.00016 2.00146 A4 2.12258 0.00024 0.00000 0.00063 0.00063 2.12321 A5 2.05011 -0.00010 0.00000 -0.00019 -0.00019 2.04992 A6 2.05055 -0.00013 0.00000 -0.00041 -0.00041 2.05015 A7 1.80532 -0.00006 0.00000 -0.00014 -0.00014 1.80518 A8 2.08797 0.00000 0.00000 0.00008 0.00008 2.08805 A9 2.07432 0.00000 0.00000 0.00022 0.00022 2.07454 A10 1.76328 0.00009 0.00000 -0.00006 -0.00006 1.76322 A11 1.59570 -0.00001 0.00000 -0.00025 -0.00025 1.59545 A12 2.00148 -0.00001 0.00000 -0.00007 -0.00007 2.00141 A13 1.80528 -0.00006 0.00000 -0.00014 -0.00014 1.80514 A14 1.59577 -0.00001 0.00000 -0.00023 -0.00023 1.59554 A15 1.76321 0.00009 0.00000 -0.00008 -0.00008 1.76313 A16 2.07427 0.00000 0.00000 0.00021 0.00021 2.07448 A17 2.08803 0.00000 0.00000 0.00009 0.00009 2.08812 A18 2.00149 -0.00001 0.00000 -0.00007 -0.00007 2.00142 A19 2.12258 0.00024 0.00000 0.00063 0.00063 2.12321 A20 2.05055 -0.00013 0.00000 -0.00041 -0.00041 2.05014 A21 2.05011 -0.00010 0.00000 -0.00019 -0.00019 2.04992 A22 2.07466 0.00000 0.00000 -0.00005 -0.00005 2.07460 A23 2.08730 0.00001 0.00000 0.00056 0.00056 2.08786 A24 2.00161 -0.00002 0.00000 -0.00016 -0.00016 2.00145 A25 1.80539 -0.00004 0.00000 -0.00038 -0.00038 1.80501 A26 1.76146 0.00014 0.00000 0.00085 0.00085 1.76230 A27 1.59798 -0.00008 0.00000 -0.00124 -0.00124 1.59674 A28 1.80543 -0.00004 0.00000 -0.00037 -0.00037 1.80506 A29 1.59791 -0.00008 0.00000 -0.00126 -0.00126 1.59665 A30 1.76153 0.00014 0.00000 0.00086 0.00086 1.76239 D1 3.06792 0.00013 0.00000 0.00123 0.00123 3.06915 D2 0.30065 0.00013 0.00000 0.00121 0.00121 0.30186 D3 -0.60616 0.00009 0.00000 0.00190 0.00190 -0.60426 D4 2.90975 0.00009 0.00000 0.00188 0.00188 2.91163 D5 -1.12868 0.00004 0.00000 -0.00020 -0.00020 -1.12888 D6 -3.07007 -0.00004 0.00000 -0.00007 -0.00007 -3.07015 D7 0.60366 -0.00002 0.00000 -0.00051 -0.00051 0.60316 D8 1.63851 0.00004 0.00000 -0.00014 -0.00014 1.63837 D9 -0.30289 -0.00003 0.00000 -0.00001 0.00000 -0.30290 D10 -2.91234 -0.00001 0.00000 -0.00044 -0.00044 -2.91278 D11 -0.00032 0.00000 0.00000 -0.00009 -0.00009 -0.00042 D12 2.09658 -0.00002 0.00000 0.00003 0.00003 2.09661 D13 -2.17093 -0.00002 0.00000 -0.00010 -0.00010 -2.17104 D14 2.17026 0.00002 0.00000 -0.00009 -0.00009 2.17018 D15 -2.01602 0.00000 0.00000 0.00004 0.00004 -2.01598 D16 -0.00035 0.00000 0.00000 -0.00010 -0.00010 -0.00044 D17 -2.09726 0.00002 0.00000 -0.00023 -0.00023 -2.09749 D18 -0.00036 0.00000 0.00000 -0.00010 -0.00010 -0.00046 D19 2.01531 0.00000 0.00000 -0.00024 -0.00024 2.01508 D20 1.12898 -0.00004 0.00000 0.00029 0.00029 1.12928 D21 -1.63820 -0.00004 0.00000 0.00023 0.00023 -1.63797 D22 -0.60341 0.00001 0.00000 0.00059 0.00059 -0.60282 D23 2.91259 0.00001 0.00000 0.00052 0.00052 2.91311 D24 3.07029 0.00004 0.00000 0.00014 0.00014 3.07043 D25 0.30311 0.00003 0.00000 0.00007 0.00007 0.30318 D26 0.60642 -0.00009 0.00000 -0.00182 -0.00182 0.60460 D27 -3.06771 -0.00013 0.00000 -0.00116 -0.00116 -3.06887 D28 -2.90950 -0.00009 0.00000 -0.00180 -0.00180 -2.91129 D29 -0.30044 -0.00013 0.00000 -0.00114 -0.00114 -0.30158 D30 1.12904 -0.00003 0.00000 0.00017 0.00017 1.12921 D31 -1.63824 -0.00003 0.00000 0.00015 0.00015 -1.63808 D32 -0.00032 0.00000 0.00000 -0.00009 -0.00009 -0.00042 D33 -2.09828 0.00003 0.00000 0.00039 0.00039 -2.09788 D34 2.16883 0.00005 0.00000 0.00074 0.00074 2.16957 D35 -2.16950 -0.00005 0.00000 -0.00093 -0.00093 -2.17042 D36 2.01574 -0.00002 0.00000 -0.00044 -0.00044 2.01530 D37 -0.00034 0.00000 0.00000 -0.00010 -0.00010 -0.00044 D38 2.09759 -0.00003 0.00000 -0.00059 -0.00059 2.09701 D39 -0.00036 0.00000 0.00000 -0.00010 -0.00010 -0.00046 D40 -2.01644 0.00002 0.00000 0.00024 0.00024 -2.01620 D41 -1.12873 0.00003 0.00000 -0.00008 -0.00008 -1.12882 D42 1.63854 0.00003 0.00000 -0.00006 -0.00006 1.63848 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-1.962047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084587 -0.572307 0.221119 2 6 0 0.096073 0.343176 1.240047 3 6 0 1.187408 0.281453 2.085117 4 6 0 0.908362 -1.567167 3.122272 5 6 0 -0.267024 -2.060029 2.588892 6 6 0 -0.364330 -2.420938 1.258755 7 1 0 -0.977681 -0.534842 -0.374154 8 1 0 -0.772164 0.875622 1.588495 9 1 0 -1.181540 -1.834959 3.110193 10 1 0 0.491445 -2.854103 0.774984 11 1 0 -1.311124 -2.736770 0.862265 12 1 0 0.778756 -0.957206 -0.289286 13 1 0 1.262248 0.968761 2.906935 14 1 0 2.129971 -0.051091 1.691400 15 1 0 1.843767 -1.945776 2.753899 16 1 0 0.930063 -1.235002 4.143335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381651 0.000000 3 C 2.412751 1.381654 0.000000 4 C 3.223722 2.802141 2.137978 0.000000 5 C 2.802311 2.779679 2.802088 1.381644 0.000000 6 C 2.138313 2.802258 3.223923 2.412751 1.381661 7 H 1.073951 2.128264 3.376680 4.104613 3.407472 8 H 2.106888 1.076453 2.107034 3.338242 3.142294 9 H 3.338314 3.142294 3.337947 2.107024 1.076453 10 H 2.417679 3.255026 3.468793 2.709203 2.120398 11 H 2.569117 3.407197 4.104595 3.376644 2.128230 12 H 1.074254 2.120355 2.709070 3.468080 3.254809 13 H 3.376753 2.128342 1.073955 2.569540 3.407843 14 H 2.708811 2.120355 1.074255 2.416239 3.253753 15 H 3.466978 3.253534 2.416325 1.074257 2.120312 16 H 4.105175 3.408118 2.569459 1.073953 2.128376 6 7 8 9 10 6 C 0.000000 7 H 2.569037 0.000000 8 H 3.338019 2.425621 0.000000 9 H 2.106899 3.724585 3.135348 0.000000 10 H 1.074252 2.976209 4.021114 3.048070 0.000000 11 H 1.073953 2.547234 3.723878 2.425538 1.808492 12 H 2.417765 1.808498 3.048060 4.021152 2.193955 13 H 4.105157 4.247782 2.426065 3.724817 4.444507 14 H 3.467693 3.762716 3.048241 4.020107 3.373642 15 H 2.708676 4.442524 4.020143 3.048231 2.563188 16 H 3.376789 4.953526 3.725523 2.426150 3.762933 11 12 13 14 15 11 H 0.000000 12 H 2.976662 0.000000 13 H 4.953169 3.762837 0.000000 14 H 4.443138 2.563189 1.808471 0.000000 15 H 3.762618 3.372313 2.975922 2.191038 0.000000 16 H 4.247782 4.443894 2.548647 2.975468 1.808477 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 1.068903 -1.206517 0.178638 2 6 0 1.389840 -0.000308 -0.413831 3 6 0 1.069242 1.206233 0.178150 4 6 0 -1.068735 1.206548 0.178540 5 6 0 -1.389840 0.000343 -0.413831 6 6 0 -1.069410 -1.206203 0.178249 7 1 0 1.273275 -2.124116 -0.340607 8 1 0 1.567673 -0.000674 -1.475492 9 1 0 -1.567674 0.000402 -1.475492 10 1 0 -1.097389 -1.281839 1.249470 11 1 0 -1.273959 -2.123497 -0.341466 12 1 0 1.096566 -1.281669 1.249903 13 1 0 1.274665 2.123666 -0.340981 14 1 0 1.095931 1.281520 1.249431 15 1 0 -1.095108 1.281348 1.249864 16 1 0 -1.273981 2.124285 -0.340121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347165 3.7618028 2.3813540 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 228.8577750296 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) = -231.602800699 A.U. after 9 cycles Convg = 0.9391D-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 -0.000077873 0.000139196 0.000035494 2 6 0.000085444 -0.000101767 -0.000028979 3 6 -0.000084460 0.000126678 -0.000048534 4 6 -0.000116264 -0.000085843 0.000070327 5 6 0.000100570 0.000005935 -0.000091773 6 6 -0.000102358 -0.000020159 0.000125056 7 1 0.000050082 0.000111692 -0.000066088 8 1 0.000046668 -0.000088164 0.000035741 9 1 0.000069663 0.000063155 -0.000048952 10 1 0.000041814 0.000089070 -0.000019557 11 1 0.000016618 -0.000125355 0.000062870 12 1 0.000015721 -0.000070060 0.000065896 13 1 0.000011141 0.000068303 -0.000063014 14 1 -0.000019566 -0.000003146 -0.000033978 15 1 -0.000020632 -0.000022314 -0.000019188 16 1 -0.000016569 -0.000087222 0.000024680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139196 RMS 0.000071162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140292 RMS 0.000050334 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 --- -0.14767 0.00548 0.00754 0.01399 0.01750 Eigenvalues --- 0.01983 0.03298 0.04079 0.05263 0.05324 Eigenvalues --- 0.06268 0.06418 0.06598 0.06690 0.07061 Eigenvalues --- 0.07730 0.07854 0.08136 0.08282 0.08678 Eigenvalues --- 0.09761 0.10044 0.11360 0.14965 0.14981 Eigenvalues --- 0.15917 0.19256 0.23133 0.34420 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34468 Eigenvalues --- 0.34504 0.34597 0.35661 0.38572 0.39124 Eigenvalues --- 0.40602 0.486481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19505 0.00068 0.00151 -0.16722 0.00865 R6 R7 R8 R9 R10 1 0.62282 -0.00406 -0.00371 -0.16717 -0.00372 R11 R12 R13 R14 R15 1 -0.00406 0.19499 0.00866 0.00151 0.00068 R16 A1 A2 A3 A4 1 -0.55135 -0.04788 -0.00627 -0.00617 -0.01694 A5 A6 A7 A8 A9 1 0.01558 0.00630 -0.10600 0.03554 0.02863 A10 A11 A12 A13 A14 1 -0.00209 -0.04331 0.01422 -0.10586 -0.04352 A15 A16 A17 A18 A19 1 -0.00189 0.02879 0.03535 0.01419 -0.01698 A20 A21 A22 A23 A24 1 0.00635 0.01558 -0.00645 -0.04768 -0.00614 A25 A26 A27 A28 A29 1 0.09221 -0.02324 0.05022 0.09206 0.05045 A30 D1 D2 D3 D4 1 -0.02344 0.08642 0.06995 -0.03935 -0.05582 D5 D6 D7 D8 D9 1 0.02566 0.08582 -0.07965 0.04403 0.10419 D10 D11 D12 D13 D14 1 -0.06128 0.00099 0.00063 0.00506 -0.00301 D15 D16 D17 D18 D19 1 -0.00337 0.00105 0.00147 0.00111 0.00554 D20 D21 D22 D23 D24 1 -0.02657 -0.04494 0.07885 0.06048 -0.08648 D25 D26 D27 D28 D29 1 -0.10485 0.03859 -0.08705 0.05507 -0.07057 D30 D31 D32 D33 D34 1 0.07340 0.05693 0.00095 -0.02254 -0.02486 D35 D36 D37 D38 D39 1 0.02685 0.00336 0.00104 0.02459 0.00110 D40 D41 D42 1 -0.00122 -0.07429 -0.05781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.19505 0.00002 -0.14767 2 R2 0.00408 0.00068 0.00010 0.00548 3 R3 0.00300 0.00151 -0.00017 0.00754 4 R4 -0.05312 -0.16722 0.00000 0.01399 5 R5 0.00000 0.00865 -0.00004 0.01750 6 R6 0.58294 0.62282 0.00000 0.01983 7 R7 -0.00410 -0.00406 -0.00013 0.03298 8 R8 -0.00301 -0.00371 0.00000 0.04079 9 R9 -0.05312 -0.16717 -0.00001 0.05263 10 R10 -0.00301 -0.00372 -0.00011 0.05324 11 R11 -0.00410 -0.00406 0.00000 0.06268 12 R12 0.05310 0.19499 0.00000 0.06418 13 R13 -0.00001 0.00866 0.00000 0.06598 14 R14 0.00300 0.00151 0.00005 0.06690 15 R15 0.00409 0.00068 -0.00001 0.07061 16 R16 -0.58312 -0.55135 0.00004 0.07730 17 A1 -0.04443 -0.04788 0.00000 0.07854 18 A2 -0.01462 -0.00627 0.00001 0.08136 19 A3 -0.02094 -0.00617 0.00000 0.08282 20 A4 0.00000 -0.01694 0.00000 0.08678 21 A5 -0.00678 0.01558 -0.00004 0.09761 22 A6 0.00676 0.00630 0.00001 0.10044 23 A7 -0.10987 -0.10600 0.00022 0.11360 24 A8 0.04449 0.03554 0.00000 0.14965 25 A9 0.01457 0.02863 -0.00002 0.14981 26 A10 -0.04300 -0.00209 0.00000 0.15917 27 A11 -0.00021 -0.04331 0.00000 0.19256 28 A12 0.02091 0.01422 0.00016 0.23133 29 A13 -0.10987 -0.10586 0.00001 0.34420 30 A14 -0.00021 -0.04352 0.00000 0.34435 31 A15 -0.04299 -0.00189 0.00000 0.34436 32 A16 0.01455 0.02879 0.00000 0.34436 33 A17 0.04449 0.03535 0.00000 0.34441 34 A18 0.02091 0.01419 0.00000 0.34441 35 A19 -0.00004 -0.01698 0.00001 0.34468 36 A20 0.00678 0.00635 0.00000 0.34504 37 A21 -0.00676 0.01558 0.00000 0.34597 38 A22 -0.01464 -0.00645 -0.00012 0.35661 39 A23 -0.04443 -0.04768 0.00000 0.38572 40 A24 -0.02093 -0.00614 0.00003 0.39124 41 A25 0.11000 0.09221 0.00000 0.40602 42 A26 0.04301 -0.02324 -0.00024 0.48648 43 A27 0.00008 0.05022 0.000001000.00000 44 A28 0.10999 0.09206 0.000001000.00000 45 A29 0.00007 0.05045 0.000001000.00000 46 A30 0.04303 -0.02344 0.000001000.00000 47 D1 0.16499 0.08642 0.000001000.00000 48 D2 0.16368 0.06995 0.000001000.00000 49 D3 -0.00563 -0.03935 0.000001000.00000 50 D4 -0.00694 -0.05582 0.000001000.00000 51 D5 0.05561 0.02566 0.000001000.00000 52 D6 0.16519 0.08582 0.000001000.00000 53 D7 -0.00543 -0.07965 0.000001000.00000 54 D8 0.05416 0.04403 0.000001000.00000 55 D9 0.16374 0.10419 0.000001000.00000 56 D10 -0.00688 -0.06128 0.000001000.00000 57 D11 0.00002 0.00099 0.000001000.00000 58 D12 -0.00327 0.00063 0.000001000.00000 59 D13 0.01297 0.00506 0.000001000.00000 60 D14 -0.01295 -0.00301 0.000001000.00000 61 D15 -0.01624 -0.00337 0.000001000.00000 62 D16 0.00000 0.00105 0.000001000.00000 63 D17 0.00328 0.00147 0.000001000.00000 64 D18 -0.00001 0.00111 0.000001000.00000 65 D19 0.01623 0.00554 0.000001000.00000 66 D20 -0.05560 -0.02657 0.000001000.00000 67 D21 -0.05417 -0.04494 0.000001000.00000 68 D22 0.00545 0.07885 0.000001000.00000 69 D23 0.00687 0.06048 0.000001000.00000 70 D24 -0.16517 -0.08648 0.000001000.00000 71 D25 -0.16374 -0.10485 0.000001000.00000 72 D26 0.00560 0.03859 0.000001000.00000 73 D27 -0.16502 -0.08705 0.000001000.00000 74 D28 0.00694 0.05507 0.000001000.00000 75 D29 -0.16368 -0.07057 0.000001000.00000 76 D30 0.05536 0.07340 0.000001000.00000 77 D31 0.05405 0.05693 0.000001000.00000 78 D32 -0.00003 0.00095 0.000001000.00000 79 D33 -0.00335 -0.02254 0.000001000.00000 80 D34 0.01289 -0.02486 0.000001000.00000 81 D35 -0.01292 0.02685 0.000001000.00000 82 D36 -0.01624 0.00336 0.000001000.00000 83 D37 0.00000 0.00104 0.000001000.00000 84 D38 0.00333 0.02459 0.000001000.00000 85 D39 0.00000 0.00110 0.000001000.00000 86 D40 0.01625 -0.00122 0.000001000.00000 87 D41 -0.05537 -0.07429 0.000001000.00000 88 D42 -0.05403 -0.05781 0.000001000.00000 RFO step: Lambda0=1.908377484D-09 Lambda=-7.14813387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242147 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00013 0.00000 -0.00169 -0.00169 2.60926 R2 2.02947 0.00000 0.00000 -0.00021 -0.00021 2.02927 R3 2.03005 0.00001 0.00000 -0.00017 -0.00017 2.02987 R4 2.61095 -0.00014 0.00000 -0.00130 -0.00130 2.60965 R5 2.03420 -0.00007 0.00000 -0.00028 -0.00028 2.03392 R6 4.04019 0.00013 0.00000 0.00886 0.00886 4.04906 R7 2.02948 0.00000 0.00000 -0.00014 -0.00014 2.02934 R8 2.03005 0.00000 0.00000 -0.00010 -0.00010 2.02994 R9 2.61093 -0.00014 0.00000 -0.00133 -0.00133 2.60960 R10 2.03005 0.00000 0.00000 -0.00010 -0.00010 2.02995 R11 2.02948 0.00000 0.00000 -0.00014 -0.00014 2.02934 R12 2.61096 -0.00013 0.00000 -0.00165 -0.00165 2.60931 R13 2.03420 -0.00007 0.00000 -0.00028 -0.00028 2.03392 R14 2.03004 0.00001 0.00000 -0.00017 -0.00017 2.02987 R15 2.02948 0.00000 0.00000 -0.00020 -0.00020 2.02927 R16 4.04083 0.00008 0.00000 0.00990 0.00990 4.05072 A1 2.08793 -0.00002 0.00000 0.00124 0.00124 2.08917 A2 2.07454 0.00000 0.00000 0.00022 0.00021 2.07475 A3 2.00146 0.00001 0.00000 0.00101 0.00101 2.00247 A4 2.12321 0.00008 0.00000 0.00051 0.00051 2.12372 A5 2.04992 -0.00003 0.00000 0.00059 0.00059 2.05051 A6 2.05015 -0.00005 0.00000 -0.00025 -0.00025 2.04990 A7 1.80518 -0.00002 0.00000 -0.00195 -0.00195 1.80323 A8 2.08805 -0.00002 0.00000 0.00013 0.00013 2.08818 A9 2.07454 -0.00002 0.00000 0.00026 0.00026 2.07480 A10 1.76322 0.00008 0.00000 -0.00017 -0.00017 1.76305 A11 1.59545 0.00001 0.00000 -0.00010 -0.00010 1.59535 A12 2.00141 0.00001 0.00000 0.00082 0.00082 2.00223 A13 1.80514 -0.00002 0.00000 -0.00204 -0.00205 1.80309 A14 1.59554 0.00001 0.00000 0.00006 0.00006 1.59560 A15 1.76313 0.00008 0.00000 -0.00031 -0.00031 1.76282 A16 2.07448 -0.00002 0.00000 0.00014 0.00014 2.07462 A17 2.08812 -0.00002 0.00000 0.00026 0.00026 2.08838 A18 2.00142 0.00001 0.00000 0.00084 0.00084 2.00225 A19 2.12321 0.00008 0.00000 0.00051 0.00051 2.12372 A20 2.05014 -0.00005 0.00000 -0.00028 -0.00028 2.04986 A21 2.04992 -0.00003 0.00000 0.00063 0.00062 2.05054 A22 2.07460 0.00000 0.00000 0.00033 0.00032 2.07492 A23 2.08786 -0.00002 0.00000 0.00111 0.00111 2.08896 A24 2.00145 0.00001 0.00000 0.00099 0.00099 2.00244 A25 1.80501 -0.00001 0.00000 -0.00222 -0.00222 1.80279 A26 1.76230 0.00009 0.00000 0.00151 0.00151 1.76382 A27 1.59674 -0.00005 0.00000 -0.00424 -0.00424 1.59250 A28 1.80506 -0.00001 0.00000 -0.00212 -0.00212 1.80294 A29 1.59665 -0.00005 0.00000 -0.00440 -0.00440 1.59225 A30 1.76239 0.00009 0.00000 0.00165 0.00165 1.76405 D1 3.06915 0.00009 0.00000 0.00544 0.00544 3.07459 D2 0.30186 0.00008 0.00000 0.00293 0.00293 0.30479 D3 -0.60426 0.00006 0.00000 0.01081 0.01081 -0.59345 D4 2.91163 0.00005 0.00000 0.00830 0.00830 2.91993 D5 -1.12888 0.00001 0.00000 -0.00363 -0.00363 -1.13251 D6 -3.07015 -0.00006 0.00000 -0.00211 -0.00211 -3.07225 D7 0.60316 0.00000 0.00000 -0.00483 -0.00483 0.59833 D8 1.63837 0.00002 0.00000 -0.00095 -0.00095 1.63742 D9 -0.30290 -0.00005 0.00000 0.00057 0.00057 -0.30232 D10 -2.91278 0.00001 0.00000 -0.00215 -0.00215 -2.91493 D11 -0.00042 0.00000 0.00000 -0.00103 -0.00103 -0.00145 D12 2.09661 -0.00002 0.00000 -0.00120 -0.00120 2.09541 D13 -2.17104 0.00000 0.00000 -0.00037 -0.00037 -2.17140 D14 2.17018 0.00000 0.00000 -0.00174 -0.00174 2.16844 D15 -2.01598 -0.00002 0.00000 -0.00191 -0.00191 -2.01789 D16 -0.00044 0.00000 0.00000 -0.00108 -0.00108 -0.00152 D17 -2.09749 0.00003 0.00000 -0.00094 -0.00094 -2.09843 D18 -0.00046 0.00000 0.00000 -0.00111 -0.00111 -0.00158 D19 2.01508 0.00002 0.00000 -0.00028 -0.00028 2.01480 D20 1.12928 -0.00001 0.00000 0.00461 0.00461 1.13388 D21 -1.63797 -0.00003 0.00000 0.00192 0.00192 -1.63606 D22 -0.60282 0.00000 0.00000 0.00571 0.00571 -0.59711 D23 2.91311 -0.00001 0.00000 0.00302 0.00302 2.91613 D24 3.07043 0.00006 0.00000 0.00290 0.00290 3.07333 D25 0.30318 0.00004 0.00000 0.00022 0.00022 0.30339 D26 0.60460 -0.00006 0.00000 -0.00993 -0.00994 0.59466 D27 -3.06887 -0.00009 0.00000 -0.00464 -0.00464 -3.07351 D28 -2.91129 -0.00006 0.00000 -0.00743 -0.00743 -2.91873 D29 -0.30158 -0.00008 0.00000 -0.00214 -0.00213 -0.30371 D30 1.12921 -0.00001 0.00000 0.00452 0.00452 1.13373 D31 -1.63808 -0.00002 0.00000 0.00201 0.00201 -1.63607 D32 -0.00042 0.00000 0.00000 -0.00103 -0.00103 -0.00145 D33 -2.09788 0.00002 0.00000 0.00026 0.00026 -2.09762 D34 2.16957 0.00001 0.00000 0.00004 0.00004 2.16961 D35 -2.17042 -0.00001 0.00000 -0.00215 -0.00215 -2.17257 D36 2.01530 0.00001 0.00000 -0.00086 -0.00086 2.01443 D37 -0.00044 0.00000 0.00000 -0.00108 -0.00108 -0.00152 D38 2.09701 -0.00002 0.00000 -0.00241 -0.00240 2.09460 D39 -0.00046 0.00000 0.00000 -0.00112 -0.00112 -0.00158 D40 -2.01620 -0.00001 0.00000 -0.00134 -0.00133 -2.01753 D41 -1.12882 0.00001 0.00000 -0.00354 -0.00354 -1.13236 D42 1.63848 0.00002 0.00000 -0.00104 -0.00104 1.63744 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006770 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-3.571724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083886 -0.569973 0.220187 2 6 0 0.095177 0.342969 1.240465 3 6 0 1.187264 0.283399 2.083597 4 6 0 0.908279 -1.569706 3.122439 5 6 0 -0.267644 -2.059276 2.589038 6 6 0 -0.365253 -2.422878 1.260564 7 1 0 -0.975223 -0.531904 -0.377481 8 1 0 -0.773418 0.873578 1.590363 9 1 0 -1.181428 -1.831679 3.110221 10 1 0 0.491872 -2.851924 0.775719 11 1 0 -1.311415 -2.740353 0.864169 12 1 0 0.780311 -0.958391 -0.285899 13 1 0 1.261690 0.970305 2.905693 14 1 0 2.129553 -0.049027 1.689274 15 1 0 1.842871 -1.948618 2.752467 16 1 0 0.930893 -1.237699 4.143456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380758 0.000000 3 C 2.411713 1.380968 0.000000 4 C 3.225976 2.803799 2.142668 0.000000 5 C 2.804148 2.778682 2.803633 1.380939 0.000000 6 C 2.143550 2.803981 3.226705 2.411714 1.380788 7 H 1.073842 2.128123 3.376088 4.107804 3.410831 8 H 2.106342 1.076305 2.106149 3.338413 3.139234 9 H 3.338982 3.139236 3.337396 2.106099 1.076305 10 H 2.418142 3.252798 3.467616 2.706394 2.119736 11 H 2.575284 3.409835 4.107734 3.375980 2.128026 12 H 1.074163 2.119606 2.705950 3.465090 3.251987 13 H 3.375645 2.127743 1.073882 2.573623 3.408445 14 H 2.707197 2.119853 1.074201 2.420318 3.255340 15 H 3.467780 3.254529 2.420560 1.074204 2.119724 16 H 4.107028 3.409442 2.573420 1.073880 2.127839 6 7 8 9 10 6 C 0.000000 7 H 2.575080 0.000000 8 H 3.337961 2.426626 0.000000 9 H 2.106392 3.727734 3.129673 0.000000 10 H 1.074160 2.977369 4.017955 3.048070 0.000000 11 H 1.073845 2.555771 3.725224 2.426383 1.808899 12 H 2.418385 1.808915 3.048039 4.018044 2.189908 13 H 4.106955 4.247310 2.425101 3.723140 4.442842 14 H 3.470305 3.760888 3.047659 4.019892 3.372360 15 H 2.706752 4.443569 4.019981 3.047629 2.559041 16 H 3.375753 4.956843 3.725648 2.425342 3.760335 11 12 13 14 15 11 H 0.000000 12 H 2.978819 0.000000 13 H 4.955570 3.760034 0.000000 14 H 4.445705 2.559044 1.808840 0.000000 15 H 3.760590 3.367678 2.980162 2.195681 0.000000 16 H 4.247310 4.440707 2.552796 2.978715 1.808856 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 -1.070875 1.206448 0.179144 2 6 0 -1.389340 0.001177 -0.414484 3 6 0 -1.072233 -1.205264 0.177983 4 6 0 1.070434 -1.206375 0.179334 5 6 0 1.389341 -0.001107 -0.414483 6 6 0 1.072674 1.205337 0.177793 7 1 0 -1.276713 2.124930 -0.337731 8 1 0 -1.564834 0.001498 -1.476385 9 1 0 1.564837 -0.002290 -1.476383 10 1 0 1.096430 1.279471 1.249128 11 1 0 1.279056 2.122779 -0.340713 12 1 0 -1.093477 1.278917 1.250621 13 1 0 -1.277567 -2.122378 -0.341597 14 1 0 -1.099318 -1.280120 1.249230 15 1 0 1.096362 -1.279570 1.250728 16 1 0 1.275226 -2.124529 -0.338616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373575 3.7545810 2.3796472 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 228.8278391529 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) = -231.602798740 A.U. after 15 cycles Convg = 0.1744D-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 -0.000125715 -0.000212186 -0.000122613 2 6 -0.000178327 0.000182546 -0.000211079 3 6 0.000256453 -0.000315012 0.000601073 4 6 0.000393306 0.000591608 0.000091265 5 6 -0.000242864 -0.000228853 0.000015243 6 6 -0.000088471 0.000040392 -0.000265193 7 1 -0.000047935 -0.000043029 0.000008493 8 1 -0.000036832 0.000066263 -0.000076148 9 1 -0.000061101 -0.000088686 0.000009338 10 1 -0.000024744 -0.000158452 0.000050835 11 1 -0.000030253 0.000022147 -0.000040524 12 1 0.000015076 0.000130532 -0.000123877 13 1 0.000060285 0.000031054 -0.000000744 14 1 0.000031862 -0.000001192 0.000013179 15 1 0.000039070 -0.000000520 0.000023217 16 1 0.000040191 -0.000016613 0.000027533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601073 RMS 0.000177843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000603080 RMS 0.000113801 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 --- -0.13695 0.00606 0.01403 0.01547 0.01674 Eigenvalues --- 0.01981 0.03394 0.04067 0.05084 0.05258 Eigenvalues --- 0.06279 0.06417 0.06586 0.06681 0.07141 Eigenvalues --- 0.07802 0.07849 0.08118 0.08278 0.08681 Eigenvalues --- 0.09752 0.10044 0.11048 0.14978 0.15000 Eigenvalues --- 0.15883 0.19239 0.23104 0.34420 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34468 Eigenvalues --- 0.34505 0.34597 0.35639 0.38577 0.39161 Eigenvalues --- 0.40599 0.495151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19510 0.00086 0.00206 -0.16216 0.00977 R6 R7 R8 R9 R10 1 0.60960 -0.00447 -0.00324 -0.16207 -0.00318 R11 R12 R13 R14 R15 1 -0.00451 0.19497 0.00978 0.00201 0.00089 R16 A1 A2 A3 A4 1 -0.56295 -0.05361 -0.00238 -0.00437 -0.01657 A5 A6 A7 A8 A9 1 0.01305 0.00957 -0.10514 0.03566 0.02744 A10 A11 A12 A13 A14 1 0.00213 -0.04637 0.01376 -0.10471 -0.04696 A15 A16 A17 A18 A19 1 0.00255 0.02779 0.03525 0.01366 -0.01671 A20 A21 A22 A23 A24 1 0.01000 0.01276 -0.00282 -0.05313 -0.00429 A25 A26 A27 A28 A29 1 0.09382 -0.03717 0.06522 0.09333 0.06583 A30 D1 D2 D3 D4 1 -0.03758 0.06323 0.04265 -0.06357 -0.08415 D5 D6 D7 D8 D9 1 0.02695 0.08117 -0.08189 0.04823 0.10246 D10 D11 D12 D13 D14 1 -0.06061 0.00470 0.00271 0.00636 0.00310 D15 D16 D17 D18 D19 1 0.00112 0.00476 0.00693 0.00494 0.00859 D20 D21 D22 D23 D24 1 -0.03134 -0.05255 0.07781 0.05660 -0.08495 D25 D26 D27 D28 D29 1 -0.10616 0.05950 -0.06700 0.08016 -0.04634 D30 D31 D32 D33 D34 1 0.06897 0.04839 0.00456 -0.02642 -0.03257 D35 D36 D37 D38 D39 1 0.04186 0.01088 0.00474 0.03591 0.00493 D40 D41 D42 1 -0.00122 -0.07337 -0.05271 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.19510 -0.00028 -0.13695 2 R2 0.00409 0.00086 0.00002 0.00606 3 R3 0.00300 0.00206 0.00000 0.01403 4 R4 -0.05315 -0.16216 -0.00025 0.01547 5 R5 0.00000 0.00977 0.00010 0.01674 6 R6 0.58292 0.60960 0.00000 0.01981 7 R7 -0.00409 -0.00447 0.00016 0.03394 8 R8 -0.00300 -0.00324 0.00000 0.04067 9 R9 -0.05314 -0.16207 -0.00013 0.05084 10 R10 -0.00301 -0.00318 0.00000 0.05258 11 R11 -0.00409 -0.00451 0.00001 0.06279 12 R12 0.05315 0.19497 0.00000 0.06417 13 R13 0.00000 0.00978 0.00000 0.06586 14 R14 0.00300 0.00201 -0.00010 0.06681 15 R15 0.00409 0.00089 0.00001 0.07141 16 R16 -0.58296 -0.56295 0.00000 0.07802 17 A1 -0.04434 -0.05361 0.00000 0.07849 18 A2 -0.01410 -0.00238 0.00010 0.08118 19 A3 -0.02070 -0.00437 0.00000 0.08278 20 A4 0.00009 -0.01657 0.00000 0.08681 21 A5 -0.00688 0.01305 0.00004 0.09752 22 A6 0.00678 0.00957 0.00004 0.10044 23 A7 -0.10995 -0.10514 0.00002 0.11048 24 A8 0.04429 0.03566 -0.00001 0.14978 25 A9 0.01444 0.02744 0.00005 0.15000 26 A10 -0.04294 0.00213 0.00000 0.15883 27 A11 -0.00019 -0.04637 0.00000 0.19239 28 A12 0.02083 0.01376 0.00012 0.23104 29 A13 -0.10996 -0.10471 0.00000 0.34420 30 A14 -0.00019 -0.04696 -0.00001 0.34436 31 A15 -0.04293 0.00255 0.00000 0.34436 32 A16 0.01439 0.02779 0.00000 0.34436 33 A17 0.04432 0.03525 0.00000 0.34441 34 A18 0.02084 0.01366 0.00000 0.34441 35 A19 -0.00007 -0.01671 0.00004 0.34468 36 A20 0.00686 0.01000 0.00001 0.34505 37 A21 -0.00679 0.01276 0.00000 0.34597 38 A22 -0.01415 -0.00282 0.00002 0.35639 39 A23 -0.04431 -0.05313 0.00000 0.38577 40 A24 -0.02070 -0.00429 -0.00020 0.39161 41 A25 0.10997 0.09382 0.00000 0.40599 42 A26 0.04283 -0.03717 0.00093 0.49515 43 A27 0.00019 0.06522 0.000001000.00000 44 A28 0.10997 0.09333 0.000001000.00000 45 A29 0.00019 0.06583 0.000001000.00000 46 A30 0.04284 -0.03758 0.000001000.00000 47 D1 0.16518 0.06323 0.000001000.00000 48 D2 0.16382 0.04265 0.000001000.00000 49 D3 -0.00559 -0.06357 0.000001000.00000 50 D4 -0.00694 -0.08415 0.000001000.00000 51 D5 0.05561 0.02695 0.000001000.00000 52 D6 0.16521 0.08117 0.000001000.00000 53 D7 -0.00549 -0.08189 0.000001000.00000 54 D8 0.05420 0.04823 0.000001000.00000 55 D9 0.16380 0.10246 0.000001000.00000 56 D10 -0.00690 -0.06061 0.000001000.00000 57 D11 0.00006 0.00470 0.000001000.00000 58 D12 -0.00327 0.00271 0.000001000.00000 59 D13 0.01289 0.00636 0.000001000.00000 60 D14 -0.01284 0.00310 0.000001000.00000 61 D15 -0.01617 0.00112 0.000001000.00000 62 D16 -0.00001 0.00476 0.000001000.00000 63 D17 0.00333 0.00693 0.000001000.00000 64 D18 -0.00001 0.00494 0.000001000.00000 65 D19 0.01616 0.00859 0.000001000.00000 66 D20 -0.05558 -0.03134 0.000001000.00000 67 D21 -0.05420 -0.05255 0.000001000.00000 68 D22 0.00553 0.07781 0.000001000.00000 69 D23 0.00690 0.05660 0.000001000.00000 70 D24 -0.16518 -0.08495 0.000001000.00000 71 D25 -0.16381 -0.10616 0.000001000.00000 72 D26 0.00555 0.05950 0.000001000.00000 73 D27 -0.16521 -0.06700 0.000001000.00000 74 D28 0.00695 0.08016 0.000001000.00000 75 D29 -0.16382 -0.04634 0.000001000.00000 76 D30 0.05553 0.06897 0.000001000.00000 77 D31 0.05418 0.04839 0.000001000.00000 78 D32 -0.00007 0.00456 0.000001000.00000 79 D33 -0.00320 -0.02642 0.000001000.00000 80 D34 0.01297 -0.03257 0.000001000.00000 81 D35 -0.01303 0.04186 0.000001000.00000 82 D36 -0.01616 0.01088 0.000001000.00000 83 D37 0.00001 0.00474 0.000001000.00000 84 D38 0.00313 0.03591 0.000001000.00000 85 D39 0.00000 0.00493 0.000001000.00000 86 D40 0.01617 -0.00122 0.000001000.00000 87 D41 -0.05556 -0.07337 0.000001000.00000 88 D42 -0.05417 -0.05271 0.000001000.00000 RFO step: Lambda0=5.695566828D-07 Lambda=-7.93216673D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150711 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60926 0.00030 0.00000 0.00127 0.00127 2.61053 R2 2.02927 0.00003 0.00000 0.00016 0.00016 2.02943 R3 2.02987 0.00002 0.00000 0.00017 0.00017 2.03005 R4 2.60965 0.00060 0.00000 0.00097 0.00097 2.61062 R5 2.03392 0.00004 0.00000 0.00016 0.00016 2.03408 R6 4.04906 -0.00026 0.00000 -0.00489 -0.00489 4.04417 R7 2.02934 0.00002 0.00000 0.00009 0.00009 2.02943 R8 2.02994 0.00002 0.00000 0.00008 0.00008 2.03002 R9 2.60960 0.00060 0.00000 0.00099 0.00099 2.61059 R10 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R11 2.02934 0.00002 0.00000 0.00009 0.00009 2.02942 R12 2.60931 0.00030 0.00000 0.00125 0.00125 2.61056 R13 2.03392 0.00004 0.00000 0.00016 0.00016 2.03408 R14 2.02987 0.00002 0.00000 0.00017 0.00017 2.03004 R15 2.02927 0.00004 0.00000 0.00016 0.00016 2.02943 R16 4.05072 0.00007 0.00000 -0.00653 -0.00653 4.04419 A1 2.08917 0.00001 0.00000 -0.00088 -0.00088 2.08829 A2 2.07475 -0.00002 0.00000 -0.00042 -0.00042 2.07433 A3 2.00247 -0.00002 0.00000 -0.00088 -0.00089 2.00158 A4 2.12372 0.00013 0.00000 0.00011 0.00011 2.12383 A5 2.05051 -0.00010 0.00000 -0.00064 -0.00064 2.04987 A6 2.04990 -0.00003 0.00000 -0.00006 -0.00006 2.04984 A7 1.80323 0.00001 0.00000 0.00120 0.00120 1.80443 A8 2.08818 0.00001 0.00000 -0.00008 -0.00008 2.08810 A9 2.07480 0.00001 0.00000 -0.00022 -0.00022 2.07457 A10 1.76305 0.00002 0.00000 0.00065 0.00065 1.76370 A11 1.59535 -0.00002 0.00000 -0.00026 -0.00026 1.59509 A12 2.00223 -0.00002 0.00000 -0.00056 -0.00056 2.00167 A13 1.80309 0.00001 0.00000 0.00126 0.00126 1.80435 A14 1.59560 -0.00002 0.00000 -0.00035 -0.00035 1.59525 A15 1.76282 0.00002 0.00000 0.00071 0.00071 1.76353 A16 2.07462 0.00000 0.00000 -0.00016 -0.00016 2.07446 A17 2.08838 0.00001 0.00000 -0.00015 -0.00015 2.08823 A18 2.00225 -0.00002 0.00000 -0.00057 -0.00057 2.00169 A19 2.12372 0.00013 0.00000 0.00011 0.00011 2.12383 A20 2.04986 -0.00003 0.00000 -0.00001 -0.00001 2.04985 A21 2.05054 -0.00010 0.00000 -0.00068 -0.00068 2.04986 A22 2.07492 -0.00002 0.00000 -0.00048 -0.00048 2.07444 A23 2.08896 0.00001 0.00000 -0.00081 -0.00081 2.08815 A24 2.00244 -0.00002 0.00000 -0.00088 -0.00088 2.00156 A25 1.80279 -0.00003 0.00000 0.00156 0.00156 1.80435 A26 1.76382 0.00001 0.00000 0.00010 0.00010 1.76392 A27 1.59250 0.00008 0.00000 0.00270 0.00270 1.59520 A28 1.80294 -0.00003 0.00000 0.00150 0.00150 1.80443 A29 1.59225 0.00008 0.00000 0.00279 0.00279 1.59504 A30 1.76405 0.00001 0.00000 0.00004 0.00004 1.76409 D1 3.07459 -0.00006 0.00000 -0.00245 -0.00245 3.07214 D2 0.30479 -0.00005 0.00000 -0.00066 -0.00066 0.30413 D3 -0.59345 -0.00013 0.00000 -0.00725 -0.00725 -0.60070 D4 2.91993 -0.00011 0.00000 -0.00546 -0.00546 2.91447 D5 -1.13251 0.00003 0.00000 0.00263 0.00263 -1.12988 D6 -3.07225 -0.00001 0.00000 0.00102 0.00102 -3.07123 D7 0.59833 0.00002 0.00000 0.00296 0.00296 0.60129 D8 1.63742 0.00001 0.00000 0.00072 0.00072 1.63814 D9 -0.30232 -0.00003 0.00000 -0.00089 -0.00089 -0.30321 D10 -2.91493 -0.00001 0.00000 0.00105 0.00105 -2.91388 D11 -0.00145 0.00001 0.00000 0.00081 0.00081 -0.00064 D12 2.09541 0.00001 0.00000 0.00074 0.00074 2.09615 D13 -2.17140 -0.00002 0.00000 0.00017 0.00017 -2.17123 D14 2.16844 0.00003 0.00000 0.00147 0.00147 2.16991 D15 -2.01789 0.00003 0.00000 0.00141 0.00141 -2.01649 D16 -0.00152 0.00000 0.00000 0.00083 0.00083 -0.00069 D17 -2.09843 0.00000 0.00000 0.00091 0.00091 -2.09751 D18 -0.00158 0.00000 0.00000 0.00085 0.00085 -0.00072 D19 2.01480 -0.00002 0.00000 0.00028 0.00028 2.01508 D20 1.13388 -0.00004 0.00000 -0.00340 -0.00340 1.13048 D21 -1.63606 -0.00001 0.00000 -0.00148 -0.00148 -1.63754 D22 -0.59711 -0.00002 0.00000 -0.00368 -0.00368 -0.60080 D23 2.91613 0.00000 0.00000 -0.00176 -0.00176 2.91437 D24 3.07333 0.00000 0.00000 -0.00170 -0.00170 3.07163 D25 0.30339 0.00002 0.00000 0.00022 0.00022 0.30361 D26 0.59466 0.00012 0.00000 0.00653 0.00653 0.60119 D27 -3.07351 0.00005 0.00000 0.00176 0.00176 -3.07175 D28 -2.91873 0.00011 0.00000 0.00474 0.00474 -2.91398 D29 -0.30371 0.00004 0.00000 -0.00002 -0.00002 -0.30373 D30 1.13373 -0.00006 0.00000 -0.00325 -0.00325 1.13048 D31 -1.63607 -0.00005 0.00000 -0.00146 -0.00146 -1.63753 D32 -0.00145 0.00001 0.00000 0.00081 0.00081 -0.00064 D33 -2.09762 0.00001 0.00000 0.00026 0.00026 -2.09736 D34 2.16961 0.00001 0.00000 0.00053 0.00052 2.17013 D35 -2.17257 0.00000 0.00000 0.00111 0.00111 -2.17146 D36 2.01443 0.00000 0.00000 0.00057 0.00057 2.01500 D37 -0.00152 0.00000 0.00000 0.00083 0.00083 -0.00069 D38 2.09460 0.00000 0.00000 0.00140 0.00140 2.09600 D39 -0.00158 0.00000 0.00000 0.00085 0.00085 -0.00072 D40 -2.01753 0.00001 0.00000 0.00111 0.00112 -2.01641 D41 -1.13236 0.00005 0.00000 0.00248 0.00248 -1.12988 D42 1.63744 0.00004 0.00000 0.00069 0.00069 1.63813 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004607 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-3.681200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084663 -0.571507 0.220701 2 6 0 0.095928 0.343180 1.240058 3 6 0 1.187490 0.282386 2.084624 4 6 0 0.908316 -1.568144 3.122675 5 6 0 -0.267130 -2.059966 2.588932 6 6 0 -0.364840 -2.421621 1.259246 7 1 0 -0.976800 -0.532880 -0.375889 8 1 0 -0.772367 0.875071 1.589017 9 1 0 -1.181419 -1.834117 3.110165 10 1 0 0.491497 -2.853214 0.775069 11 1 0 -1.311281 -2.739160 0.863336 12 1 0 0.778970 -0.957668 -0.288259 13 1 0 1.262317 0.970017 2.906139 14 1 0 2.129909 -0.050486 1.690880 15 1 0 1.843543 -1.946581 2.753704 16 1 0 0.930173 -1.236487 4.143871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412823 1.381483 0.000000 4 C 3.225019 2.803102 2.140081 0.000000 5 C 2.803092 2.779637 2.803008 1.381465 0.000000 6 C 2.140093 2.802999 3.225310 2.412823 1.381450 7 H 1.073927 2.128265 3.376823 4.106749 3.409661 8 H 2.106611 1.076390 2.106642 3.338578 3.141582 9 H 3.338571 3.141581 3.338120 2.106630 1.076390 10 H 2.417742 3.254171 3.468620 2.708579 2.120107 11 H 2.572215 3.409248 4.106718 3.376759 2.128200 12 H 1.074255 2.120026 2.708357 3.467547 3.253861 13 H 3.376719 2.128195 1.073929 2.571860 3.408904 14 H 2.708730 2.120211 1.074241 2.417770 3.254275 15 H 3.467696 3.253965 2.417926 1.074246 2.120129 16 H 4.106502 3.409317 2.571708 1.073925 2.128260 6 7 8 9 10 6 C 0.000000 7 H 2.572063 0.000000 8 H 3.338114 2.425896 0.000000 9 H 2.106623 3.726615 3.133833 0.000000 10 H 1.074250 2.977340 4.019947 3.047930 0.000000 11 H 1.073931 2.552495 3.725547 2.425738 1.808538 12 H 2.417898 1.808550 3.047908 4.020021 2.192351 13 H 4.106471 4.247829 2.425648 3.725136 4.444403 14 H 3.468769 3.762430 3.047990 4.020025 3.373187 15 H 2.708510 4.443787 4.020100 3.047968 2.562228 16 H 3.376783 4.955789 3.726204 2.425805 3.762323 11 12 13 14 15 11 H 0.000000 12 H 2.978092 0.000000 13 H 4.955244 3.762150 0.000000 14 H 4.444725 2.562227 1.808590 0.000000 15 H 3.762259 3.371173 2.977852 2.192436 0.000000 16 H 4.247829 4.443465 2.551657 2.977101 1.808602 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 -1.069698 1.206626 0.178638 2 6 0 -1.389819 0.000474 -0.413879 3 6 0 -1.070389 -1.206197 0.178070 4 6 0 1.069692 -1.206622 0.178667 5 6 0 1.389818 -0.000448 -0.413879 6 6 0 1.070395 1.206201 0.178042 7 1 0 -1.275770 2.124383 -0.339604 8 1 0 -1.566916 0.000773 -1.475600 9 1 0 1.566916 -0.000777 -1.475600 10 1 0 1.096750 1.281211 1.249346 11 1 0 1.276724 2.123492 -0.340931 12 1 0 -1.095600 1.280870 1.250011 13 1 0 -1.276305 -2.123446 -0.341137 14 1 0 -1.096793 -1.281357 1.249353 15 1 0 1.095643 -1.281016 1.250019 16 1 0 1.275352 -2.124337 -0.339811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347367 3.7586089 2.3800763 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 228.8282794161 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) = -231.602802437 A.U. after 10 cycles Convg = 0.3389D-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 0.000022599 -0.000015258 -0.000008167 2 6 0.000007400 0.000001700 0.000034922 3 6 -0.000036703 -0.000026350 0.000002623 4 6 -0.000025487 0.000023575 -0.000026988 5 6 0.000006931 0.000023885 0.000014563 6 6 0.000021324 -0.000003902 -0.000011604 7 1 -0.000009756 0.000011837 0.000010044 8 1 0.000012298 -0.000003377 -0.000006672 9 1 0.000012480 -0.000006251 -0.000003785 10 1 0.000004773 0.000004236 0.000005138 11 1 -0.000007247 0.000001659 0.000008019 12 1 -0.000001056 -0.000001187 0.000001351 13 1 0.000007035 0.000024454 -0.000017315 14 1 -0.000004155 -0.000002872 -0.000011883 15 1 -0.000001904 -0.000004350 -0.000002534 16 1 -0.000008533 -0.000027800 0.000012288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036703 RMS 0.000014852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042259 RMS 0.000009273 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 --- -0.13724 0.00596 0.01400 0.01540 0.01755 Eigenvalues --- 0.01982 0.03481 0.04073 0.04938 0.05261 Eigenvalues --- 0.06273 0.06420 0.06595 0.06717 0.07142 Eigenvalues --- 0.07850 0.07860 0.08141 0.08280 0.08681 Eigenvalues --- 0.09761 0.10104 0.10837 0.14970 0.14994 Eigenvalues --- 0.15905 0.19253 0.23197 0.34420 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34467 Eigenvalues --- 0.34506 0.34597 0.35633 0.38574 0.39231 Eigenvalues --- 0.40602 0.504701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.19541 0.00122 0.00269 -0.16292 0.00929 R6 R7 R8 R9 R10 1 0.59915 -0.00432 -0.00342 -0.16270 -0.00344 R11 R12 R13 R14 R15 1 -0.00434 0.19517 0.00929 0.00271 0.00123 R16 A1 A2 A3 A4 1 -0.57375 -0.05359 -0.00630 -0.00696 -0.01796 A5 A6 A7 A8 A9 1 0.01251 0.00858 -0.10364 0.03535 0.02595 A10 A11 A12 A13 A14 1 0.00470 -0.04671 0.01388 -0.10312 -0.04742 A15 A16 A17 A18 A19 1 0.00524 0.02649 0.03471 0.01378 -0.01802 A20 A21 A22 A23 A24 1 0.00881 0.01234 -0.00689 -0.05293 -0.00687 A25 A26 A27 A28 A29 1 0.09516 -0.02894 0.06692 0.09462 0.06766 A30 D1 D2 D3 D4 1 -0.02949 0.07221 0.06069 -0.06736 -0.07888 D5 D6 D7 D8 D9 1 0.02915 0.07931 -0.07966 0.04147 0.09163 D10 D11 D12 D13 D14 1 -0.06734 0.00435 0.00105 0.00502 0.00392 D15 D16 D17 D18 D19 1 0.00062 0.00459 0.00807 0.00478 0.00875 D20 D21 D22 D23 D24 1 -0.03319 -0.04548 0.07597 0.06368 -0.08262 D25 D26 D27 D28 D29 1 -0.09490 0.06371 -0.07548 0.07527 -0.06391 D30 D31 D32 D33 D34 1 0.06687 0.05535 0.00428 -0.02385 -0.02871 D35 D36 D37 D38 D39 1 0.03756 0.00943 0.00457 0.03290 0.00477 D40 D41 D42 1 -0.00009 -0.07090 -0.05933 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.19541 0.00001 -0.13724 2 R2 0.00409 0.00122 0.00001 0.00596 3 R3 0.00301 0.00269 0.00000 0.01400 4 R4 -0.05312 -0.16292 -0.00001 0.01540 5 R5 0.00000 0.00929 0.00000 0.01755 6 R6 0.58305 0.59915 0.00000 0.01982 7 R7 -0.00409 -0.00432 0.00000 0.03481 8 R8 -0.00300 -0.00342 0.00000 0.04073 9 R9 -0.05312 -0.16270 -0.00001 0.04938 10 R10 -0.00300 -0.00344 0.00000 0.05261 11 R11 -0.00409 -0.00434 0.00000 0.06273 12 R12 0.05313 0.19517 0.00000 0.06420 13 R13 0.00000 0.00929 0.00000 0.06595 14 R14 0.00300 0.00271 -0.00002 0.06717 15 R15 0.00409 0.00123 0.00001 0.07142 16 R16 -0.58300 -0.57375 0.00000 0.07850 17 A1 -0.04452 -0.05359 -0.00002 0.07860 18 A2 -0.01448 -0.00630 0.00001 0.08141 19 A3 -0.02090 -0.00696 0.00000 0.08280 20 A4 0.00004 -0.01796 0.00000 0.08681 21 A5 -0.00679 0.01251 0.00000 0.09761 22 A6 0.00676 0.00858 -0.00002 0.10104 23 A7 -0.10995 -0.10364 0.00004 0.10837 24 A8 0.04447 0.03535 0.00000 0.14970 25 A9 0.01449 0.02595 -0.00001 0.14994 26 A10 -0.04299 0.00470 0.00000 0.15905 27 A11 -0.00014 -0.04671 0.00000 0.19253 28 A12 0.02088 0.01388 -0.00001 0.23197 29 A13 -0.10996 -0.10312 0.00000 0.34420 30 A14 -0.00014 -0.04742 0.00000 0.34436 31 A15 -0.04297 0.00524 0.00000 0.34436 32 A16 0.01447 0.02649 0.00000 0.34436 33 A17 0.04447 0.03471 0.00000 0.34441 34 A18 0.02089 0.01378 0.00000 0.34441 35 A19 -0.00003 -0.01802 0.00000 0.34467 36 A20 0.00679 0.00881 0.00001 0.34506 37 A21 -0.00676 0.01234 0.00000 0.34597 38 A22 -0.01450 -0.00689 -0.00002 0.35633 39 A23 -0.04452 -0.05293 0.00000 0.38574 40 A24 -0.02090 -0.00687 0.00004 0.39231 41 A25 0.10993 0.09516 0.00000 0.40602 42 A26 0.04297 -0.02894 -0.00005 0.50470 43 A27 0.00019 0.06692 0.000001000.00000 44 A28 0.10992 0.09462 0.000001000.00000 45 A29 0.00018 0.06766 0.000001000.00000 46 A30 0.04299 -0.02949 0.000001000.00000 47 D1 0.16511 0.07221 0.000001000.00000 48 D2 0.16373 0.06069 0.000001000.00000 49 D3 -0.00552 -0.06736 0.000001000.00000 50 D4 -0.00690 -0.07888 0.000001000.00000 51 D5 0.05546 0.02915 0.000001000.00000 52 D6 0.16509 0.07931 0.000001000.00000 53 D7 -0.00555 -0.07966 0.000001000.00000 54 D8 0.05408 0.04147 0.000001000.00000 55 D9 0.16371 0.09163 0.000001000.00000 56 D10 -0.00693 -0.06734 0.000001000.00000 57 D11 0.00003 0.00435 0.000001000.00000 58 D12 -0.00324 0.00105 0.000001000.00000 59 D13 0.01300 0.00502 0.000001000.00000 60 D14 -0.01297 0.00392 0.000001000.00000 61 D15 -0.01624 0.00062 0.000001000.00000 62 D16 -0.00001 0.00459 0.000001000.00000 63 D17 0.00326 0.00807 0.000001000.00000 64 D18 -0.00001 0.00478 0.000001000.00000 65 D19 0.01623 0.00875 0.000001000.00000 66 D20 -0.05543 -0.03319 0.000001000.00000 67 D21 -0.05408 -0.04548 0.000001000.00000 68 D22 0.00557 0.07597 0.000001000.00000 69 D23 0.00692 0.06368 0.000001000.00000 70 D24 -0.16507 -0.08262 0.000001000.00000 71 D25 -0.16372 -0.09490 0.000001000.00000 72 D26 0.00549 0.06371 0.000001000.00000 73 D27 -0.16513 -0.07548 0.000001000.00000 74 D28 0.00690 0.07527 0.000001000.00000 75 D29 -0.16372 -0.06391 0.000001000.00000 76 D30 0.05550 0.06687 0.000001000.00000 77 D31 0.05412 0.05535 0.000001000.00000 78 D32 -0.00004 0.00428 0.000001000.00000 79 D33 -0.00325 -0.02385 0.000001000.00000 80 D34 0.01298 -0.02871 0.000001000.00000 81 D35 -0.01301 0.03756 0.000001000.00000 82 D36 -0.01623 0.00943 0.000001000.00000 83 D37 0.00000 0.00457 0.000001000.00000 84 D38 0.00322 0.03290 0.000001000.00000 85 D39 0.00000 0.00477 0.000001000.00000 86 D40 0.01624 -0.00009 0.000001000.00000 87 D41 -0.05552 -0.07090 0.000001000.00000 88 D42 -0.05411 -0.05933 0.000001000.00000 RFO step: Lambda0=1.267160807D-09 Lambda=-5.78692465D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 -0.00002 -0.00002 2.61051 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R4 2.61062 -0.00004 0.00000 -0.00007 -0.00007 2.61056 R5 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03405 R6 4.04417 0.00000 0.00000 -0.00027 -0.00027 4.04390 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61059 -0.00004 0.00000 -0.00005 -0.00005 2.61054 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61056 -0.00001 0.00000 -0.00003 -0.00003 2.61053 R13 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03405 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04419 -0.00001 0.00000 -0.00021 -0.00021 4.04398 A1 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08819 A2 2.07433 0.00000 0.00000 0.00003 0.00003 2.07436 A3 2.00158 0.00001 0.00000 0.00002 0.00002 2.00160 A4 2.12383 0.00000 0.00000 -0.00004 -0.00004 2.12379 A5 2.04987 0.00001 0.00000 0.00004 0.00004 2.04990 A6 2.04984 0.00000 0.00000 0.00002 0.00002 2.04986 A7 1.80443 0.00000 0.00000 0.00004 0.00004 1.80447 A8 2.08810 -0.00001 0.00000 -0.00003 -0.00003 2.08807 A9 2.07457 -0.00001 0.00000 -0.00010 -0.00010 2.07447 A10 1.76370 0.00002 0.00000 0.00021 0.00021 1.76391 A11 1.59509 0.00000 0.00000 0.00002 0.00002 1.59511 A12 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A13 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A14 1.59525 0.00000 0.00000 -0.00003 -0.00003 1.59522 A15 1.76353 0.00002 0.00000 0.00025 0.00025 1.76378 A16 2.07446 0.00000 0.00000 -0.00006 -0.00006 2.07440 A17 2.08823 -0.00001 0.00000 -0.00008 -0.00008 2.08816 A18 2.00169 0.00000 0.00000 -0.00001 -0.00001 2.00167 A19 2.12383 0.00000 0.00000 -0.00004 -0.00004 2.12379 A20 2.04985 0.00000 0.00000 0.00002 0.00002 2.04987 A21 2.04986 0.00001 0.00000 0.00003 0.00003 2.04989 A22 2.07444 0.00000 0.00000 -0.00001 -0.00001 2.07443 A23 2.08815 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A24 2.00156 0.00001 0.00000 0.00003 0.00003 2.00159 A25 1.80435 0.00000 0.00000 0.00006 0.00006 1.80441 A26 1.76392 0.00001 0.00000 0.00006 0.00006 1.76398 A27 1.59520 0.00000 0.00000 -0.00003 -0.00003 1.59517 A28 1.80443 0.00000 0.00000 0.00003 0.00003 1.80446 A29 1.59504 0.00000 0.00000 0.00001 0.00001 1.59505 A30 1.76409 0.00000 0.00000 0.00002 0.00002 1.76411 D1 3.07214 0.00000 0.00000 -0.00013 -0.00013 3.07201 D2 0.30413 0.00000 0.00000 -0.00018 -0.00018 0.30395 D3 -0.60070 0.00000 0.00000 -0.00021 -0.00021 -0.60090 D4 2.91447 0.00000 0.00000 -0.00026 -0.00026 2.91422 D5 -1.12988 0.00000 0.00000 -0.00003 -0.00003 -1.12992 D6 -3.07123 -0.00002 0.00000 -0.00031 -0.00031 -3.07155 D7 0.60129 0.00000 0.00000 -0.00002 -0.00002 0.60126 D8 1.63814 0.00001 0.00000 0.00002 0.00002 1.63816 D9 -0.30321 -0.00002 0.00000 -0.00026 -0.00026 -0.30347 D10 -2.91388 0.00000 0.00000 0.00004 0.00004 -2.91385 D11 -0.00064 0.00000 0.00000 0.00024 0.00024 -0.00039 D12 2.09615 0.00000 0.00000 0.00019 0.00019 2.09634 D13 -2.17123 0.00000 0.00000 0.00019 0.00019 -2.17104 D14 2.16991 0.00000 0.00000 0.00032 0.00032 2.17023 D15 -2.01649 0.00000 0.00000 0.00026 0.00026 -2.01623 D16 -0.00069 0.00000 0.00000 0.00027 0.00027 -0.00042 D17 -2.09751 0.00001 0.00000 0.00034 0.00034 -2.09717 D18 -0.00072 0.00000 0.00000 0.00028 0.00028 -0.00044 D19 2.01508 0.00001 0.00000 0.00029 0.00029 2.01537 D20 1.13048 0.00000 0.00000 -0.00019 -0.00019 1.13029 D21 -1.63754 -0.00001 0.00000 -0.00025 -0.00025 -1.63779 D22 -0.60080 0.00000 0.00000 -0.00018 -0.00018 -0.60098 D23 2.91437 -0.00001 0.00000 -0.00024 -0.00024 2.91413 D24 3.07163 0.00002 0.00000 0.00013 0.00013 3.07176 D25 0.30361 0.00002 0.00000 0.00008 0.00008 0.30369 D26 0.60119 0.00000 0.00000 0.00000 0.00000 0.60119 D27 -3.07175 0.00000 0.00000 -0.00005 -0.00005 -3.07180 D28 -2.91398 0.00000 0.00000 0.00006 0.00006 -2.91393 D29 -0.30373 0.00000 0.00000 0.00000 0.00000 -0.30373 D30 1.13048 0.00000 0.00000 -0.00020 -0.00020 1.13028 D31 -1.63753 -0.00001 0.00000 -0.00025 -0.00025 -1.63779 D32 -0.00064 0.00000 0.00000 0.00024 0.00024 -0.00039 D33 -2.09736 0.00000 0.00000 0.00025 0.00025 -2.09711 D34 2.17013 -0.00001 0.00000 0.00021 0.00021 2.17035 D35 -2.17146 0.00001 0.00000 0.00030 0.00030 -2.17116 D36 2.01500 0.00001 0.00000 0.00030 0.00030 2.01531 D37 -0.00069 0.00000 0.00000 0.00027 0.00027 -0.00042 D38 2.09600 0.00000 0.00000 0.00028 0.00028 2.09628 D39 -0.00072 0.00000 0.00000 0.00028 0.00028 -0.00044 D40 -2.01641 0.00000 0.00000 0.00025 0.00025 -2.01617 D41 -1.12988 0.00000 0.00000 -0.00003 -0.00003 -1.12991 D42 1.63813 0.00000 0.00000 0.00003 0.00003 1.63816 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.830110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5481 3.3646 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 3.3646 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6501 121.8754 112.9161 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8501 121.649 113.0352 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6821 116.4749 106.6584 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6862 125.2857 125.285 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4487 118.9877 115.7236 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4474 115.7222 118.9869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3863 100.0 60.9734 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6391 112.9181 121.8754 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8643 113.0317 121.6489 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0524 111.4175 98.0419 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3917 112.9187 112.0264 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6872 106.6593 116.4751 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3817 100.0 60.9726 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.401 112.9194 112.0253 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0426 111.4163 98.0457 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8578 113.034 121.649 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.647 112.9173 121.8754 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6882 106.6584 116.4749 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6862 125.285 125.2857 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4478 115.7236 118.9877 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4483 118.9869 115.7222 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8566 121.6489 113.0317 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6422 121.8754 112.9181 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6811 116.4751 106.6593 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3818 60.9731 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0649 98.0462 111.4163 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3984 112.0243 112.9194 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3863 60.9729 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3891 112.0274 112.9187 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0748 98.0415 111.4175 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0208 179.5844 -122.8965 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4253 0.3889 57.8884 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4174 -0.7159 -1.7019 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9871 -179.9115 179.083 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7375 -118.6082 -98.5916 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9687 122.8942 -179.578 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4512 1.6995 0.7198 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8582 60.6107 80.6 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3729 -57.8869 -0.3864 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9531 -179.0816 179.9113 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0366 0.0 0.0001 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1007 120.3925 115.0144 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4026 -119.597 -122.1065 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3266 119.5984 122.1088 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5362 -120.009 -122.877 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0394 0.0014 0.0021 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1787 -120.3895 -115.0137 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0414 0.003 0.0006 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4553 120.0135 122.8797 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7718 118.6082 98.5935 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8239 -60.6068 -80.602 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.423 -1.7014 -0.7159 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9813 179.0836 -179.9115 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9913 -122.896 179.5844 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3956 57.889 0.3889 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4455 0.7198 1.6995 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9981 -179.578 122.8942 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9589 179.9113 -179.0816 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4025 -0.3864 -57.8869 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7718 98.5925 118.6082 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8237 -80.603 -60.6068 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0366 0.0006 -0.0014 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.17 -115.0127 -120.3909 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3394 122.1096 119.597 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.4155 -122.1057 -119.597 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4511 122.881 120.0135 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0394 0.0032 0.0014 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.0919 115.0154 120.3925 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0415 0.0021 0.003 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.532 -122.8756 -120.009 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7376 -98.5925 -118.6082 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.858 80.599 60.6107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084663 -0.571507 0.220701 2 6 0 0.095928 0.343180 1.240058 3 6 0 1.187490 0.282386 2.084624 4 6 0 0.908316 -1.568144 3.122675 5 6 0 -0.267130 -2.059966 2.588932 6 6 0 -0.364840 -2.421621 1.259246 7 1 0 -0.976800 -0.532880 -0.375889 8 1 0 -0.772367 0.875071 1.589017 9 1 0 -1.181419 -1.834117 3.110165 10 1 0 0.491497 -2.853214 0.775069 11 1 0 -1.311281 -2.739160 0.863336 12 1 0 0.778970 -0.957668 -0.288259 13 1 0 1.262317 0.970017 2.906139 14 1 0 2.129909 -0.050486 1.690880 15 1 0 1.843543 -1.946581 2.753704 16 1 0 0.930173 -1.236487 4.143871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412823 1.381483 0.000000 4 C 3.225019 2.803102 2.140081 0.000000 5 C 2.803092 2.779637 2.803008 1.381465 0.000000 6 C 2.140093 2.802999 3.225310 2.412823 1.381450 7 H 1.073927 2.128265 3.376823 4.106749 3.409661 8 H 2.106611 1.076390 2.106642 3.338578 3.141582 9 H 3.338571 3.141581 3.338120 2.106630 1.076390 10 H 2.417742 3.254171 3.468620 2.708579 2.120107 11 H 2.572215 3.409248 4.106718 3.376759 2.128200 12 H 1.074255 2.120026 2.708357 3.467547 3.253861 13 H 3.376719 2.128195 1.073929 2.571860 3.408904 14 H 2.708730 2.120211 1.074241 2.417770 3.254275 15 H 3.467696 3.253965 2.417926 1.074246 2.120129 16 H 4.106502 3.409317 2.571708 1.073925 2.128260 6 7 8 9 10 6 C 0.000000 7 H 2.572063 0.000000 8 H 3.338114 2.425896 0.000000 9 H 2.106623 3.726615 3.133833 0.000000 10 H 1.074250 2.977340 4.019947 3.047930 0.000000 11 H 1.073931 2.552495 3.725547 2.425738 1.808538 12 H 2.417898 1.808550 3.047908 4.020021 2.192351 13 H 4.106471 4.247829 2.425648 3.725136 4.444403 14 H 3.468769 3.762430 3.047990 4.020025 3.373187 15 H 2.708510 4.443787 4.020100 3.047968 2.562228 16 H 3.376783 4.955789 3.726204 2.425805 3.762323 11 12 13 14 15 11 H 0.000000 12 H 2.978092 0.000000 13 H 4.955244 3.762150 0.000000 14 H 4.444725 2.562227 1.808590 0.000000 15 H 3.762259 3.371173 2.977852 2.192436 0.000000 16 H 4.247829 4.443465 2.551657 2.977101 1.808602 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 -1.069698 1.206626 0.178638 2 6 0 -1.389819 0.000474 -0.413879 3 6 0 -1.070389 -1.206197 0.178070 4 6 0 1.069692 -1.206622 0.178667 5 6 0 1.389818 -0.000448 -0.413879 6 6 0 1.070395 1.206201 0.178042 7 1 0 -1.275770 2.124383 -0.339604 8 1 0 -1.566916 0.000773 -1.475600 9 1 0 1.566916 -0.000777 -1.475600 10 1 0 1.096750 1.281211 1.249346 11 1 0 1.276724 2.123492 -0.340931 12 1 0 -1.095600 1.280870 1.250011 13 1 0 -1.276305 -2.123446 -0.341137 14 1 0 -1.096793 -1.281357 1.249353 15 1 0 1.095643 -1.281016 1.250019 16 1 0 1.275352 -2.124337 -0.339811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347367 3.7586089 2.3800763 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03909 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56349 -0.54067 -0.52287 -0.50445 -0.48519 Alpha occ. eigenvalues -- -0.47661 -0.31345 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26437 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35698 0.37638 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42534 0.43030 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84102 0.87177 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00482 1.01016 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09470 1.12983 1.16183 1.18648 Alpha virt. eigenvalues -- 1.25691 1.25786 1.31744 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37295 1.37359 1.40832 1.41334 Alpha virt. eigenvalues -- 1.43864 1.46682 1.47398 1.61229 1.78571 Alpha virt. eigenvalues -- 1.84858 1.86650 1.97386 2.11067 2.63468 Alpha virt. eigenvalues -- 2.69563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342048 0.439228 -0.105792 -0.020015 -0.032982 0.081203 2 C 0.439228 5.281913 0.439258 -0.032983 -0.086019 -0.032986 3 C -0.105792 0.439258 5.342104 0.081176 -0.032987 -0.020014 4 C -0.020015 -0.032983 0.081176 5.342079 0.439251 -0.105792 5 C -0.032982 -0.086019 -0.032987 0.439251 5.281913 0.439235 6 C 0.081203 -0.032986 -0.020014 -0.105792 0.439235 5.342072 7 H 0.392454 -0.044210 0.003245 0.000121 0.000416 -0.009497 8 H -0.043475 0.407753 -0.043471 0.000476 -0.000293 0.000473 9 H 0.000474 -0.000293 0.000474 -0.043473 0.407753 -0.043472 10 H -0.016276 -0.000075 0.000332 0.000909 -0.054296 0.395179 11 H -0.009490 0.000417 0.000120 0.003246 -0.044224 0.392457 12 H 0.395183 -0.054315 0.000910 0.000333 -0.000075 -0.016277 13 H 0.003246 -0.044231 0.392453 -0.009497 0.000418 0.000120 14 H 0.000910 -0.054275 0.395178 -0.016271 -0.000076 0.000331 15 H 0.000333 -0.000075 -0.016271 0.395183 -0.054294 0.000911 16 H 0.000120 0.000418 -0.009505 0.392450 -0.044217 0.003246 7 8 9 10 11 12 1 C 0.392454 -0.043475 0.000474 -0.016276 -0.009490 0.395183 2 C -0.044210 0.407753 -0.000293 -0.000075 0.000417 -0.054315 3 C 0.003245 -0.043471 0.000474 0.000332 0.000120 0.000910 4 C 0.000121 0.000476 -0.043473 0.000909 0.003246 0.000333 5 C 0.000416 -0.000293 0.407753 -0.054296 -0.044224 -0.000075 6 C -0.009497 0.000473 -0.043472 0.395179 0.392457 -0.016277 7 H 0.468324 -0.002369 -0.000007 0.000226 -0.000080 -0.023489 8 H -0.002369 0.469763 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469763 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477435 -0.023492 -0.001574 11 H -0.000080 -0.000007 -0.002370 -0.023492 0.468349 0.000227 12 H -0.023489 0.002375 -0.000006 -0.001574 0.000227 0.477463 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000910 0.000333 0.000120 2 C -0.044231 -0.054275 -0.000075 0.000418 3 C 0.392453 0.395178 -0.016271 -0.009505 4 C -0.009497 -0.016271 0.395183 0.392450 5 C 0.000418 -0.000076 -0.054294 -0.044217 6 C 0.000120 0.000331 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023486 0.000227 -0.000081 14 H -0.023486 0.477387 -0.001573 0.000226 15 H 0.000227 -0.001573 0.477415 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468319 Mulliken atomic charges: 1 1 C -0.427170 2 C -0.219524 3 C -0.427211 4 C -0.427192 5 C -0.219524 6 C -0.427189 7 H 0.214959 8 H 0.208749 9 H 0.208749 10 H 0.217624 11 H 0.214939 12 H 0.217602 13 H 0.214954 14 H 0.217640 15 H 0.217619 16 H 0.214975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005391 2 C -0.010775 3 C 0.005383 4 C 0.005402 5 C -0.010774 6 C 0.005373 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8256 YY= -35.7135 ZZ= -36.1431 XY= 0.0017 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9315 YY= 3.1806 ZZ= 2.7509 XY= 0.0017 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 1.4128 XYY= 0.0000 XXY= 0.0040 XXZ= -2.2454 XZZ= 0.0000 YZZ= -0.0017 YYZ= -1.4205 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2062 YYYY= -307.7801 ZZZZ= -89.1404 XXXY= 0.0127 XXXZ= 0.0000 YYYX= -0.0027 YYYZ= 0.0020 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -116.4855 XXZZ= -76.0015 YYZZ= -68.2317 XXYZ= -0.0017 YYXZ= 0.0000 ZZXY= 0.0051 N-N= 2.288282794161D+02 E-N=-9.960018035647D+02 KE= 2.312132779858D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,6,A7,1,D6,0 H,6,B9,1,A8,2,D7,0 H,6,B10,1,A9,10,D8,0 H,1,B11,6,A10,10,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 Variables: B1=1.38143212 B2=1.38148289 B3=3.2250192 B4=1.38146469 B5=2.14009335 B6=1.07392737 B7=1.07639011 B8=1.0763901 B9=1.07425003 B10=1.07393058 B11=1.07425499 B12=1.07392852 B13=1.07424056 B14=1.0742455 B15=1.07392529 A1=121.68622565 A2=60.02540653 A3=60.02509835 A4=103.38177596 A5=119.65009644 A6=117.44868913 A7=117.44831343 A8=91.38907144 A9=101.07477569 A10=91.39836827 A11=119.63905146 A12=118.86430091 A13=118.85782503 A14=119.64697631 D1=42.37368674 D2=120.64091962 D3=64.77183731 D4=176.02075791 D5=-93.82366931 D6=93.8580274 D7=-120.17001929 D8=-115.49054038 D9=-0.04147474 D10=-175.96867322 D11=34.45115401 D12=-34.42302645 D13=175.9913242 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|23-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||QST2 Calculation||0,1|C,-0.0846633744,-0. 5715065029,0.2207008674|C,0.0959276968,0.3431801933,1.2400584154|C,1.1 874897095,0.2823855147,2.0846241888|C,0.9083163954,-1.56814397,3.12267 49896|C,-0.2671298751,-2.0599661312,2.5889318612|C,-0.3648397955,-2.42 16210524,1.2592464295|H,-0.9768003696,-0.5328795666,-0.3758890537|H,-0 .7723673464,0.8750705213,1.5890169656|H,-1.1814185358,-1.8341168014,3. 1101649979|H,0.4914970015,-2.8532142064,0.7750690106|H,-1.3112812104,- 2.7391595928,0.8633363139|H,0.7789697774,-0.9576684214,-0.2882593814|H ,1.2623172699,0.9700165279,2.9061391851|H,2.1299092329,-0.0504861747,1 .6908797859|H,1.8435434907,-1.9465807922,2.7537044551|H,0.9301734524,- 1.2364866754,4.1438709723||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 6028024|RMSD=3.389e-009|RMSF=1.485e-005|Thermal=0.|Dipole=0.0523706,-0 .0221932,-0.0254434|PG=C01 [X(C6H10)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 14:08:04 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ---------------- QST2 Calculation ---------------- Redundant internal coordinates taken from checkpoint file: H:\Comp Labs\Project 3\Try2\secondtryqst2.chk Charge = 0 Multiplicity = 1 C,0,-0.0846633744,-0.5715065029,0.2207008674 C,0,0.0959276968,0.3431801933,1.2400584154 C,0,1.1874897095,0.2823855147,2.0846241888 C,0,0.9083163954,-1.56814397,3.1226749896 C,0,-0.2671298751,-2.0599661312,2.5889318612 C,0,-0.3648397955,-2.4216210524,1.2592464295 H,0,-0.9768003696,-0.5328795666,-0.3758890537 H,0,-0.7723673464,0.8750705213,1.5890169656 H,0,-1.1814185358,-1.8341168014,3.1101649979 H,0,0.4914970015,-2.8532142064,0.7750690106 H,0,-1.3112812104,-2.7391595928,0.8633363139 H,0,0.7789697774,-0.9576684214,-0.2882593814 H,0,1.2623172699,0.9700165279,2.9061391851 H,0,2.1299092329,-0.0504861747,1.6908797859 H,0,1.8435434907,-1.9465807922,2.7537044551 H,0,0.9301734524,-1.2364866754,4.1438709723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6501 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8501 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6821 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6862 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4474 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3863 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6391 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8643 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0524 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3917 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6872 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3817 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.401 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0426 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8578 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.647 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6882 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6862 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4478 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4483 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8566 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6422 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6811 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3818 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0649 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3984 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3863 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3891 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0748 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0208 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4253 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4174 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9871 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7375 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9687 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4512 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8582 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3729 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9531 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0366 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1007 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.4026 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3266 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5362 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0394 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1787 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0414 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4553 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7718 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8239 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.423 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9813 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9913 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3956 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4455 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9981 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9589 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4025 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7718 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8237 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0366 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.17 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3394 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.4155 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4511 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.0394 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.0919 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.0415 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.532 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7376 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.858 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 -0.084663 -0.571507 0.220701 2 6 0 0.095928 0.343180 1.240058 3 6 0 1.187490 0.282386 2.084624 4 6 0 0.908316 -1.568144 3.122675 5 6 0 -0.267130 -2.059966 2.588932 6 6 0 -0.364840 -2.421621 1.259246 7 1 0 -0.976800 -0.532880 -0.375889 8 1 0 -0.772367 0.875071 1.589017 9 1 0 -1.181419 -1.834117 3.110165 10 1 0 0.491497 -2.853214 0.775069 11 1 0 -1.311281 -2.739160 0.863336 12 1 0 0.778970 -0.957668 -0.288259 13 1 0 1.262317 0.970017 2.906139 14 1 0 2.129909 -0.050486 1.690880 15 1 0 1.843543 -1.946581 2.753704 16 1 0 0.930173 -1.236487 4.143871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412823 1.381483 0.000000 4 C 3.225019 2.803102 2.140081 0.000000 5 C 2.803092 2.779637 2.803008 1.381465 0.000000 6 C 2.140093 2.802999 3.225310 2.412823 1.381450 7 H 1.073927 2.128265 3.376823 4.106749 3.409661 8 H 2.106611 1.076390 2.106642 3.338578 3.141582 9 H 3.338571 3.141581 3.338120 2.106630 1.076390 10 H 2.417742 3.254171 3.468620 2.708579 2.120107 11 H 2.572215 3.409248 4.106718 3.376759 2.128200 12 H 1.074255 2.120026 2.708357 3.467547 3.253861 13 H 3.376719 2.128195 1.073929 2.571860 3.408904 14 H 2.708730 2.120211 1.074241 2.417770 3.254275 15 H 3.467696 3.253965 2.417926 1.074246 2.120129 16 H 4.106502 3.409317 2.571708 1.073925 2.128260 6 7 8 9 10 6 C 0.000000 7 H 2.572063 0.000000 8 H 3.338114 2.425896 0.000000 9 H 2.106623 3.726615 3.133833 0.000000 10 H 1.074250 2.977340 4.019947 3.047930 0.000000 11 H 1.073931 2.552495 3.725547 2.425738 1.808538 12 H 2.417898 1.808550 3.047908 4.020021 2.192351 13 H 4.106471 4.247829 2.425648 3.725136 4.444403 14 H 3.468769 3.762430 3.047990 4.020025 3.373187 15 H 2.708510 4.443787 4.020100 3.047968 2.562228 16 H 3.376783 4.955789 3.726204 2.425805 3.762323 11 12 13 14 15 11 H 0.000000 12 H 2.978092 0.000000 13 H 4.955244 3.762150 0.000000 14 H 4.444725 2.562227 1.808590 0.000000 15 H 3.762259 3.371173 2.977852 2.192436 0.000000 16 H 4.247829 4.443465 2.551657 2.977101 1.808602 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 -1.069698 1.206626 0.178638 2 6 0 -1.389819 0.000474 -0.413879 3 6 0 -1.070389 -1.206197 0.178070 4 6 0 1.069692 -1.206622 0.178667 5 6 0 1.389818 -0.000448 -0.413879 6 6 0 1.070395 1.206201 0.178042 7 1 0 -1.275770 2.124383 -0.339604 8 1 0 -1.566916 0.000773 -1.475600 9 1 0 1.566916 -0.000777 -1.475600 10 1 0 1.096750 1.281211 1.249346 11 1 0 1.276724 2.123492 -0.340931 12 1 0 -1.095600 1.280870 1.250011 13 1 0 -1.276305 -2.123446 -0.341137 14 1 0 -1.096793 -1.281357 1.249353 15 1 0 1.095643 -1.281016 1.250019 16 1 0 1.275352 -2.124337 -0.339811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347367 3.7586089 2.3800763 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 228.8282794161 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: H:\Comp Labs\Project 3\Try2\secondtryqst2.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) = -231.602802437 A.U. after 1 cycles Convg = 0.4329D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 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. Inv2: IOpt= 1 Iter= 1 AM= 9.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.65D-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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03909 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56349 -0.54067 -0.52287 -0.50445 -0.48519 Alpha occ. eigenvalues -- -0.47661 -0.31345 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26437 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35698 0.37638 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42534 0.43030 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84102 0.87177 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00482 1.01016 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09470 1.12983 1.16183 1.18648 Alpha virt. eigenvalues -- 1.25691 1.25786 1.31744 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37295 1.37359 1.40832 1.41334 Alpha virt. eigenvalues -- 1.43864 1.46682 1.47398 1.61229 1.78571 Alpha virt. eigenvalues -- 1.84858 1.86650 1.97386 2.11067 2.63468 Alpha virt. eigenvalues -- 2.69563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342048 0.439228 -0.105792 -0.020015 -0.032982 0.081203 2 C 0.439228 5.281913 0.439258 -0.032983 -0.086019 -0.032986 3 C -0.105792 0.439258 5.342104 0.081176 -0.032987 -0.020014 4 C -0.020015 -0.032983 0.081176 5.342079 0.439251 -0.105792 5 C -0.032982 -0.086019 -0.032987 0.439251 5.281913 0.439235 6 C 0.081203 -0.032986 -0.020014 -0.105792 0.439235 5.342072 7 H 0.392454 -0.044210 0.003245 0.000121 0.000416 -0.009497 8 H -0.043475 0.407753 -0.043471 0.000476 -0.000293 0.000473 9 H 0.000474 -0.000293 0.000474 -0.043473 0.407753 -0.043472 10 H -0.016276 -0.000075 0.000332 0.000909 -0.054296 0.395179 11 H -0.009490 0.000417 0.000120 0.003246 -0.044224 0.392457 12 H 0.395183 -0.054315 0.000910 0.000333 -0.000075 -0.016277 13 H 0.003246 -0.044231 0.392453 -0.009497 0.000418 0.000120 14 H 0.000910 -0.054275 0.395178 -0.016271 -0.000076 0.000331 15 H 0.000333 -0.000075 -0.016271 0.395183 -0.054294 0.000911 16 H 0.000120 0.000418 -0.009505 0.392450 -0.044217 0.003246 7 8 9 10 11 12 1 C 0.392454 -0.043475 0.000474 -0.016276 -0.009490 0.395183 2 C -0.044210 0.407753 -0.000293 -0.000075 0.000417 -0.054315 3 C 0.003245 -0.043471 0.000474 0.000332 0.000120 0.000910 4 C 0.000121 0.000476 -0.043473 0.000909 0.003246 0.000333 5 C 0.000416 -0.000293 0.407753 -0.054296 -0.044224 -0.000075 6 C -0.009497 0.000473 -0.043472 0.395179 0.392457 -0.016277 7 H 0.468324 -0.002369 -0.000007 0.000226 -0.000080 -0.023489 8 H -0.002369 0.469763 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469763 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477435 -0.023492 -0.001574 11 H -0.000080 -0.000007 -0.002370 -0.023492 0.468349 0.000227 12 H -0.023489 0.002375 -0.000006 -0.001574 0.000227 0.477463 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000910 0.000333 0.000120 2 C -0.044231 -0.054275 -0.000075 0.000418 3 C 0.392453 0.395178 -0.016271 -0.009505 4 C -0.009497 -0.016271 0.395183 0.392450 5 C 0.000418 -0.000076 -0.054294 -0.044217 6 C 0.000120 0.000331 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468345 -0.023486 0.000227 -0.000081 14 H -0.023486 0.477387 -0.001573 0.000226 15 H 0.000227 -0.001573 0.477415 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468319 Mulliken atomic charges: 1 1 C -0.427170 2 C -0.219524 3 C -0.427211 4 C -0.427192 5 C -0.219524 6 C -0.427189 7 H 0.214959 8 H 0.208749 9 H 0.208749 10 H 0.217624 11 H 0.214939 12 H 0.217602 13 H 0.214954 14 H 0.217640 15 H 0.217619 16 H 0.214975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005391 2 C -0.010775 3 C 0.005383 4 C 0.005402 5 C -0.010774 6 C 0.005373 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064452 2 C -0.168844 3 C 0.064281 4 C 0.064385 5 C -0.168844 6 C 0.064349 7 H 0.004933 8 H 0.022884 9 H 0.022884 10 H 0.003686 11 H 0.004895 12 H 0.003658 13 H 0.004919 14 H 0.003717 15 H 0.003689 16 H 0.004957 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073043 2 C -0.145961 3 C 0.072918 4 C 0.073031 5 C -0.145961 6 C 0.072930 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8256 YY= -35.7135 ZZ= -36.1431 XY= 0.0017 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9315 YY= 3.1806 ZZ= 2.7509 XY= 0.0017 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 1.4128 XYY= 0.0000 XXY= 0.0040 XXZ= -2.2454 XZZ= 0.0000 YZZ= -0.0017 YYZ= -1.4205 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2062 YYYY= -307.7801 ZZZZ= -89.1404 XXXY= 0.0127 XXXZ= 0.0000 YYYX= -0.0027 YYYZ= 0.0020 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -116.4855 XXZZ= -76.0015 YYZZ= -68.2317 XXYZ= -0.0017 YYXZ= 0.0000 ZZXY= 0.0051 N-N= 2.288282794161D+02 E-N=-9.960018035705D+02 KE= 2.312132779862D+02 Exact polarizability: 63.751 0.005 74.241 0.000 0.000 50.336 Approx polarizability: 59.561 0.006 74.162 0.000 -0.001 47.596 Full mass-weighted force constant matrix: Low frequencies --- -839.8947 0.0004 0.0005 0.0009 1.4997 3.4336 Low frequencies --- 4.3547 155.3055 381.9692 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2441764 1.1554808 0.3271142 Diagonal vibrational hyperpolarizability: -0.0000393 -0.0089074 -0.5143932 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.8947 155.3054 381.9692 Red. masses -- 8.4538 2.2249 5.3948 Frc consts -- 3.5136 0.0316 0.4637 IR Inten -- 1.6147 0.0000 0.0612 Raman Activ -- 27.0101 0.1942 42.1421 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 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2174 441.8572 459.2494 Red. masses -- 4.5462 2.1414 2.1543 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2072 0.0033 Raman Activ -- 21.0887 18.1915 1.7888 Depolar (P) -- 0.7500 0.7500 0.1171 Depolar (U) -- 0.8571 0.8571 0.2097 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 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7564 494.1632 858.4964 Red. masses -- 1.7179 1.8142 1.4368 Frc consts -- 0.2139 0.2610 0.6239 IR Inten -- 2.7748 0.0413 0.1268 Raman Activ -- 0.6408 8.2009 5.1442 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.08 -0.02 0.00 0.04 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 -0.01 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 -0.01 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3710 872.1123 886.0603 Red. masses -- 1.2605 1.4577 1.0880 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8124 71.7504 7.4490 Raman Activ -- 1.1305 6.2537 0.6323 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 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.28 -0.06 -0.05 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.13 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2111 1085.1843 1105.8319 Red. masses -- 1.2295 1.0423 1.8286 Frc consts -- 0.6974 0.7232 1.3175 IR Inten -- 0.0000 0.0000 2.6529 Raman Activ -- 0.7779 3.8271 7.1489 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0923 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 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2527 1131.0962 1160.6605 Red. masses -- 1.0767 1.9136 1.2590 Frc consts -- 0.7947 1.4425 0.9993 IR Inten -- 0.2047 26.4326 0.1536 Raman Activ -- 0.0001 0.1118 19.2972 Depolar (P) -- 0.7500 0.7500 0.3197 Depolar (U) -- 0.8571 0.8571 0.4846 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 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5982 1188.2052 1198.1288 Red. masses -- 1.2209 1.2189 1.2364 Frc consts -- 0.9722 1.0139 1.0457 IR Inten -- 31.5628 0.0000 0.0001 Raman Activ -- 2.9774 5.4242 6.9384 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 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 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4339 1396.5361 1403.0693 Red. masses -- 1.2707 1.4491 2.0929 Frc consts -- 1.1114 1.6651 2.4275 IR Inten -- 20.3846 3.5356 2.1091 Raman Activ -- 3.2382 7.0382 2.6133 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 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.42 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6220 1423.6125 1583.0314 Red. masses -- 1.8759 1.3469 1.3351 Frc consts -- 2.2211 1.6083 1.9713 IR Inten -- 0.1056 0.0000 10.4116 Raman Activ -- 9.9350 8.8824 0.0172 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 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 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7666 1671.4510 1687.0638 Red. masses -- 1.1983 1.2690 1.4744 Frc consts -- 1.8069 2.0889 2.4724 IR Inten -- 0.0000 0.5763 0.9056 Raman Activ -- 9.3369 3.5369 22.1265 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 0.05 0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.05 0.01 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.02 -0.14 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.07 -0.21 0.03 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.02 -0.14 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.07 -0.21 0.03 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.13 0.37 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.43 -0.07 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.43 -0.07 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.05 -0.13 0.37 31 32 33 A A A Frequencies -- 1687.1750 1747.5528 3301.9156 Red. masses -- 1.2627 2.8537 1.0714 Frc consts -- 2.1178 5.1348 6.8821 IR Inten -- 7.6084 0.0000 0.4934 Raman Activ -- 11.8413 22.2593 20.8408 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 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.00 4 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 0.00 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.07 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.09 0.40 -0.07 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 0.01 0.17 0.40 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.09 0.40 -0.07 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.03 -0.13 0.24 -0.01 0.00 0.20 0.04 0.21 0.13 14 1 -0.04 -0.21 -0.04 -0.01 -0.30 -0.08 0.00 0.01 -0.18 15 1 0.03 -0.21 -0.04 -0.01 0.30 0.08 0.00 -0.01 0.18 16 1 -0.03 -0.13 0.24 -0.01 0.00 -0.20 0.04 -0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8760 3307.1568 3308.9028 Red. masses -- 1.0590 1.0817 1.0750 Frc consts -- 6.8064 6.9704 6.9344 IR Inten -- 0.0011 27.4443 31.0043 Raman Activ -- 26.9267 77.9681 1.9864 Depolar (P) -- 0.7500 0.6973 0.7500 Depolar (U) -- 0.8571 0.8217 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 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5136 3324.6209 3379.8100 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8457 6.9310 7.5045 IR Inten -- 30.9055 1.1611 0.0002 Raman Activ -- 0.2695 361.4484 23.4987 Depolar (P) -- 0.7316 0.0784 0.7500 Depolar (U) -- 0.8450 0.1455 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 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 4 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 0.03 0.31 11 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 12 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 -0.03 -0.31 13 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.33 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8996 3396.8440 3403.6587 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5783 12.5725 40.0702 Raman Activ -- 36.0218 92.1028 97.8570 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.32 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.98148 480.16201 758.27032 X 1.00000 0.00013 0.00000 Y -0.00013 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18038 0.11423 Rotational constants (GHZ): 4.53474 3.75861 2.38008 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.7 (Joules/Mol) 95.30131 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.57 568.63 635.73 660.76 (Kelvin) 661.49 710.99 1235.18 1245.07 1254.77 1274.84 1411.74 1561.34 1591.04 1610.35 1627.39 1669.93 1672.72 1709.56 1723.84 1753.05 2009.30 2018.70 2039.64 2048.26 2277.63 2301.70 2404.84 2427.31 2427.47 2514.34 4750.71 4752.10 4758.26 4760.77 4773.16 4783.38 4862.79 4868.67 4887.29 4897.10 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258028D-56 -56.588333 -130.299451 Total V=0 0.185326D+14 13.267936 30.550550 Vib (Bot) 0.647868D-69 -69.188514 -159.312440 Vib (Bot) 1 0.130358D+01 0.115138 0.265116 Vib (Bot) 2 0.472699D+00 -0.325416 -0.749297 Vib (Bot) 3 0.452556D+00 -0.344328 -0.792843 Vib (Bot) 4 0.390659D+00 -0.408203 -0.939921 Vib (Bot) 5 0.370591D+00 -0.431105 -0.992657 Vib (Bot) 6 0.370027D+00 -0.431766 -0.994179 Vib (Bot) 7 0.334308D+00 -0.475854 -1.095694 Vib (V=0) 0.465323D+01 0.667754 1.537561 Vib (V=0) 1 0.189618D+01 0.277880 0.639843 Vib (V=0) 2 0.118807D+01 0.074843 0.172332 Vib (V=0) 3 0.117439D+01 0.069814 0.160752 Vib (V=0) 4 0.113452D+01 0.054812 0.126209 Vib (V=0) 5 0.112236D+01 0.050134 0.115438 Vib (V=0) 6 0.112203D+01 0.050004 0.115139 Vib (V=0) 7 0.110147D+01 0.041971 0.096642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136265D+06 5.134384 11.822355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022598 -0.000015257 -0.000008166 2 6 0.000007396 0.000001699 0.000034921 3 6 -0.000036705 -0.000026349 0.000002624 4 6 -0.000025489 0.000023575 -0.000026987 5 6 0.000006931 0.000023888 0.000014565 6 6 0.000021322 -0.000003900 -0.000011605 7 1 -0.000009754 0.000011837 0.000010045 8 1 0.000012299 -0.000003378 -0.000006672 9 1 0.000012481 -0.000006252 -0.000003786 10 1 0.000004775 0.000004234 0.000005137 11 1 -0.000007247 0.000001659 0.000008019 12 1 -0.000001055 -0.000001186 0.000001350 13 1 0.000007035 0.000024455 -0.000017315 14 1 -0.000004154 -0.000002873 -0.000011884 15 1 -0.000001902 -0.000004350 -0.000002535 16 1 -0.000008532 -0.000027800 0.000012287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036705 RMS 0.000014852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042257 RMS 0.000009274 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 --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07536 Eigenvalues --- 0.08518 0.08739 0.10152 0.13073 0.13196 Eigenvalues --- 0.14245 0.16302 0.22098 0.38558 0.38607 Eigenvalues --- 0.38959 0.39088 0.39275 0.39610 0.39769 Eigenvalues --- 0.39804 0.39882 0.40185 0.40265 0.48016 Eigenvalues --- 0.48501 0.577721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14996 -0.00162 -0.00366 0.14998 0.00000 R6 R7 R8 R9 R10 1 -0.55515 0.00161 0.00366 0.14998 0.00366 R11 R12 R13 R14 R15 1 0.00161 -0.14997 0.00000 -0.00366 -0.00161 R16 A1 A2 A3 A4 1 0.55523 0.04026 0.04813 0.01236 -0.00002 A5 A6 A7 A8 A9 1 0.01822 -0.01820 0.09563 -0.04022 -0.04815 A10 A11 A12 A13 A14 1 0.00085 0.10169 -0.01234 0.09565 0.10160 A15 A16 A17 A18 A19 1 0.00090 -0.04811 -0.04025 -0.01233 0.00003 A20 A21 A22 A23 A24 1 -0.01822 0.01819 0.04817 0.04023 0.01237 A25 A26 A27 A28 A29 1 -0.09564 -0.00085 -0.10163 -0.09562 -0.10172 A30 D1 D2 D3 D4 1 -0.00079 -0.09741 -0.09371 0.11368 0.11737 D5 D6 D7 D8 D9 1 -0.04825 -0.09735 0.11380 -0.04453 -0.09363 D10 D11 D12 D13 D14 1 0.11752 -0.00003 -0.00482 0.00579 -0.00584 D15 D16 D17 D18 D19 1 -0.01063 -0.00002 0.00479 0.00000 0.01061 D20 D21 D22 D23 D24 1 0.04824 0.04452 -0.11372 -0.11744 0.09743 D25 D26 D27 D28 D29 1 0.09372 -0.11376 0.09733 -0.11746 0.09363 D30 D31 D32 D33 D34 1 -0.04827 -0.04458 0.00003 -0.00481 0.00583 D35 D36 D37 D38 D39 1 -0.00578 -0.01062 0.00002 0.00485 0.00000 D40 D41 D42 1 0.01064 0.04828 0.04458 Angle between quadratic step and forces= 68.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042959 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61062 -0.00004 0.00000 -0.00007 -0.00007 2.61055 R5 2.03408 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R6 4.04417 0.00000 0.00000 -0.00018 -0.00018 4.04398 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61059 -0.00004 0.00000 -0.00004 -0.00004 2.61055 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R12 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R13 2.03408 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04419 -0.00001 0.00000 -0.00021 -0.00021 4.04398 A1 2.08829 -0.00001 0.00000 -0.00019 -0.00019 2.08810 A2 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A3 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A4 2.12383 0.00000 0.00000 -0.00003 -0.00004 2.12379 A5 2.04987 0.00001 0.00000 0.00003 0.00003 2.04989 A6 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A7 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A8 2.08810 -0.00001 0.00000 0.00000 0.00000 2.08810 A9 2.07457 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A10 1.76370 0.00002 0.00000 0.00036 0.00036 1.76406 A11 1.59509 0.00000 0.00000 0.00004 0.00004 1.59512 A12 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A13 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A14 1.59525 0.00000 0.00000 -0.00012 -0.00012 1.59512 A15 1.76353 0.00002 0.00000 0.00053 0.00053 1.76406 A16 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A17 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A18 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A19 2.12383 0.00000 0.00000 -0.00004 -0.00004 2.12379 A20 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A21 2.04986 0.00001 0.00000 0.00003 0.00003 2.04989 A22 2.07444 0.00000 0.00000 -0.00005 -0.00005 2.07439 A23 2.08815 -0.00001 0.00000 -0.00005 -0.00005 2.08810 A24 2.00156 0.00001 0.00000 0.00009 0.00009 2.00165 A25 1.80435 0.00000 0.00000 0.00006 0.00006 1.80442 A26 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A27 1.59520 0.00000 0.00000 -0.00008 -0.00008 1.59512 A28 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A29 1.59504 0.00000 0.00000 0.00008 0.00008 1.59512 A30 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 D1 3.07214 0.00000 0.00000 -0.00020 -0.00020 3.07194 D2 0.30413 0.00000 0.00000 -0.00034 -0.00034 0.30379 D3 -0.60070 0.00000 0.00000 -0.00030 -0.00030 -0.60100 D4 2.91447 0.00000 0.00000 -0.00044 -0.00044 2.91404 D5 -1.12988 0.00000 0.00000 -0.00027 -0.00027 -1.13015 D6 -3.07123 -0.00002 0.00000 -0.00071 -0.00071 -3.07194 D7 0.60129 0.00000 0.00000 -0.00029 -0.00029 0.60100 D8 1.63814 0.00001 0.00000 -0.00013 -0.00013 1.63801 D9 -0.30321 -0.00002 0.00000 -0.00057 -0.00057 -0.30379 D10 -2.91388 0.00000 0.00000 -0.00015 -0.00015 -2.91404 D11 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D12 2.09615 0.00000 0.00000 0.00054 0.00054 2.09669 D13 -2.17123 0.00000 0.00000 0.00054 0.00054 -2.17070 D14 2.16991 0.00000 0.00000 0.00079 0.00079 2.17070 D15 -2.01649 0.00000 0.00000 0.00069 0.00069 -2.01580 D16 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D17 -2.09751 0.00001 0.00000 0.00083 0.00083 -2.09669 D18 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D19 2.01508 0.00001 0.00000 0.00072 0.00072 2.01580 D20 1.13048 0.00000 0.00000 -0.00033 -0.00033 1.13015 D21 -1.63754 -0.00001 0.00000 -0.00047 -0.00047 -1.63801 D22 -0.60080 0.00000 0.00000 -0.00020 -0.00020 -0.60100 D23 2.91437 -0.00001 0.00000 -0.00034 -0.00034 2.91404 D24 3.07163 0.00002 0.00000 0.00031 0.00031 3.07194 D25 0.30361 0.00002 0.00000 0.00018 0.00018 0.30379 D26 0.60119 0.00000 0.00000 -0.00019 -0.00019 0.60100 D27 -3.07175 0.00000 0.00000 -0.00020 -0.00020 -3.07194 D28 -2.91398 0.00000 0.00000 -0.00005 -0.00005 -2.91404 D29 -0.30373 0.00000 0.00000 -0.00006 -0.00006 -0.30379 D30 1.13048 0.00000 0.00000 -0.00033 -0.00033 1.13015 D31 -1.63753 -0.00001 0.00000 -0.00047 -0.00047 -1.63801 D32 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D33 -2.09736 0.00000 0.00000 0.00067 0.00067 -2.09669 D34 2.17013 -0.00001 0.00000 0.00057 0.00057 2.17070 D35 -2.17146 0.00001 0.00000 0.00076 0.00076 -2.17070 D36 2.01500 0.00001 0.00000 0.00080 0.00080 2.01580 D37 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D38 2.09600 0.00000 0.00000 0.00069 0.00069 2.09669 D39 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D40 -2.01641 0.00000 0.00000 0.00062 0.00062 -2.01580 D41 -1.12988 0.00000 0.00000 -0.00026 -0.00026 -1.13015 D42 1.63813 0.00000 0.00000 -0.00013 -0.00013 1.63801 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-5.380306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6501 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8501 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6862 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4474 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3863 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6391 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8643 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0524 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3917 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6872 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3817 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.401 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0426 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8578 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.647 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6882 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6862 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4478 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4483 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8566 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6422 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6811 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3818 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0649 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3984 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3863 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3891 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0748 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0208 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4253 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4174 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9871 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7375 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9687 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4512 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8582 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3729 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9531 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0366 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1007 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4026 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3266 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5362 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0394 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1787 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0414 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4553 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7718 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8239 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.423 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9813 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9913 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3956 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4455 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9981 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9589 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4025 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7718 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8237 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0366 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.17 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3394 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.4155 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4511 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0394 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.0919 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0415 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.532 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7376 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|23-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||QST2 Calculation||0,1| C,-0.0846633744,-0.5715065029,0.2207008674|C,0.0959276968,0.3431801933 ,1.2400584154|C,1.1874897095,0.2823855147,2.0846241888|C,0.9083163954, -1.56814397,3.1226749896|C,-0.2671298751,-2.0599661312,2.5889318612|C, -0.3648397955,-2.4216210524,1.2592464295|H,-0.9768003696,-0.5328795666 ,-0.3758890537|H,-0.7723673464,0.8750705213,1.5890169656|H,-1.18141853 58,-1.8341168014,3.1101649979|H,0.4914970015,-2.8532142064,0.775069010 6|H,-1.3112812104,-2.7391595928,0.8633363139|H,0.7789697774,-0.9576684 214,-0.2882593814|H,1.2623172699,0.9700165279,2.9061391851|H,2.1299092 329,-0.0504861747,1.6908797859|H,1.8435434907,-1.9465807922,2.75370445 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Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 14:08:24 2011.