Entering Link 1 = C:\G09W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 30-Nov-2013 ****************************************** %rwf=chairQST2mod3.rwf %nosave %chk=C:\Users\Keir\Dropbox\Physical Computational\chairQST2mod3.chk ---------------------------------------------------------------- # opt=(calcfc,qst2,maxcycle=500) freq hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,6=500,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,6=500,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,6=500,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair TS QST2 Again ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.03611 -0.13422 -0.66836 C 1.94894 -0.71459 -0.20635 C 0.76986 0.01464 0.38912 C -0.31798 -0.32478 -0.66592 C 0.49404 -1.16855 -1.61738 C 0.77628 -0.83934 -2.86004 H 3.16694 0.93194 -0.63562 H 3.84219 -0.69952 -1.09593 H 0.42104 0.07515 -3.29868 H 1.37133 -1.47049 -3.49226 H 0.86806 -2.09391 -1.21288 H 1.85428 -1.7862 -0.25638 H 0.9991 1.07016 0.48924 H 0.5565 -0.37256 1.38058 H -1.14704 -0.90409 -0.2716 H -0.7322 0.52997 -1.18986 ------------------ Chair TS QST Again ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.49811 -0.11744 -1.31495 C 1.83921 -0.73129 -0.10431 C 1.42274 -0.05782 0.947 C -0.81086 -0.69748 -1.29116 C 0.4012 -1.14312 -1.54526 C 1.4229 -0.42537 -2.39236 H 2.68482 0.9368 -1.14056 H 3.45474 -0.59628 -1.49931 H 0.97362 0.44673 -2.85527 H 1.77097 -1.0785 -3.18652 H 0.72571 -2.07773 -1.11983 H 1.70048 -1.79855 -0.14305 H 1.54366 1.00737 1.02201 H 0.94634 -0.54222 1.77798 H -1.49584 -1.2416 -0.66917 H -1.17037 0.23014 -1.69754 Iteration 1 RMS(Cart)= 0.08147084 RMS(Int)= 0.22234800 Iteration 2 RMS(Cart)= 0.05199739 RMS(Int)= 0.16006618 Iteration 3 RMS(Cart)= 0.05411641 RMS(Int)= 0.10980782 Iteration 4 RMS(Cart)= 0.05753264 RMS(Int)= 0.06806261 Iteration 5 RMS(Cart)= 0.04983753 RMS(Int)= 0.03457089 Iteration 6 RMS(Cart)= 0.03740446 RMS(Int)= 0.02047720 Iteration 7 RMS(Cart)= 0.00067844 RMS(Int)= 0.02047323 Iteration 8 RMS(Cart)= 0.00000349 RMS(Int)= 0.02047323 Iteration 9 RMS(Cart)= 0.00000010 RMS(Int)= 0.02047323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5088 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R3 R(1,8) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4125 1.5088 1.3161 calculate D2E/DX2 analyti! ! R5 R(2,12) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3895 1.553 3.2261 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4125 1.5088 1.3161 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4125 1.3161 1.5088 calculate D2E/DX2 analyti! ! R13 R(5,11) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,9) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3895 3.2261 1.553 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 118.4061 121.826 109.9722 calculate D2E/DX2 analyti! ! A2 A(2,1,8) 119.4938 121.8648 109.977 calculate D2E/DX2 analyti! ! A3 A(7,1,8) 114.2287 116.3089 107.7166 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7323 124.8141 124.8142 calculate D2E/DX2 analyti! ! A5 A(1,2,12) 117.6304 119.6748 115.5032 calculate D2E/DX2 analyti! ! A6 A(3,2,12) 117.6303 115.5031 119.6747 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.164 100.0 64.1165 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 118.4057 109.9721 121.8261 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.4938 109.9771 121.8648 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 111.2433 115.0499 108.8359 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 104.8702 113.8816 98.0668 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 114.2286 107.7167 116.3089 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.1646 100.0 64.1176 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 104.87 113.8815 98.0663 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 111.2421 115.05 108.8335 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.4938 109.977 121.8648 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 118.4061 109.9722 121.826 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 114.2287 107.7166 116.3089 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7323 124.8142 124.8141 calculate D2E/DX2 analyti! ! A20 A(4,5,11) 117.6304 115.5032 119.6748 calculate D2E/DX2 analyti! ! A21 A(6,5,11) 117.6303 119.6747 115.5031 calculate D2E/DX2 analyti! ! A22 A(5,6,9) 118.4057 121.8261 109.9721 calculate D2E/DX2 analyti! ! A23 A(5,6,10) 119.4938 121.8648 109.9771 calculate D2E/DX2 analyti! ! A24 A(9,6,10) 114.2286 116.3089 107.7167 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.1646 64.1176 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 111.2421 108.8335 115.05 calculate D2E/DX2 analyti! ! A27 A(6,1,8) 104.87 98.0663 113.8815 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.164 64.1165 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,9) 111.2433 108.8359 115.0499 calculate D2E/DX2 analyti! ! A30 A(1,6,10) 104.8702 98.0668 113.8816 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) 4.7195 1.0872 6.7702 calculate D2E/DX2 analyti! ! D2 D(7,1,2,12) -176.2708 -179.9849 -174.2619 calculate D2E/DX2 analyti! ! D3 D(8,1,2,3) 152.064 -179.0979 125.2351 calculate D2E/DX2 analyti! ! D4 D(8,1,2,12) -28.9264 -0.17 -55.797 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) 105.2396 114.6626 95.8732 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) -4.7212 -6.7725 -1.0885 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) -152.0647 -125.2375 179.0989 calculate D2E/DX2 analyti! ! D8 D(12,2,3,4) -73.7701 -64.3054 -83.0548 calculate D2E/DX2 analyti! ! D9 D(12,2,3,13) 176.2691 174.2596 179.9836 calculate D2E/DX2 analyti! ! D10 D(12,2,3,14) 28.9256 55.7946 0.171 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0002 0.0002 0.0003 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.5322 117.2238 121.5929 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -117.4975 -117.7265 -116.9877 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 117.4973 117.7267 116.9872 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -123.9707 -125.0497 -121.4203 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -0.0004 0.0 -0.0008 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -118.5317 -117.2236 -121.5923 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 0.0003 0.0001 0.0003 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 123.9706 125.0497 121.4198 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) -105.2402 -114.665 -95.8721 calculate D2E/DX2 analyti! ! D21 D(3,4,5,11) 73.7695 64.3029 83.0558 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) 152.064 125.2351 -179.0979 calculate D2E/DX2 analyti! ! D23 D(15,4,5,11) -28.9264 -55.797 -0.17 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) 4.7195 6.7702 1.0872 calculate D2E/DX2 analyti! ! D25 D(16,4,5,11) -176.2708 -174.2619 -179.9849 calculate D2E/DX2 analyti! ! D26 D(4,5,6,9) -4.7212 -1.0885 -6.7725 calculate D2E/DX2 analyti! ! D27 D(4,5,6,10) -152.0647 179.0989 -125.2375 calculate D2E/DX2 analyti! ! D28 D(11,5,6,9) 176.2691 179.9836 174.2596 calculate D2E/DX2 analyti! ! D29 D(11,5,6,10) 28.9256 0.171 55.7946 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) -105.2402 -95.8721 -114.665 calculate D2E/DX2 analyti! ! D31 D(6,1,2,12) 73.7695 83.0558 64.3029 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0002 0.0003 0.0002 calculate D2E/DX2 analyti! ! D33 D(2,1,6,9) 117.4973 116.9872 117.7267 calculate D2E/DX2 analyti! ! D34 D(2,1,6,10) -118.5317 -121.5923 -117.2236 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -117.4975 -116.9877 -117.7265 calculate D2E/DX2 analyti! ! D36 D(7,1,6,9) -0.0004 -0.0008 0.0 calculate D2E/DX2 analyti! ! D37 D(7,1,6,10) 123.9706 121.4198 125.0497 calculate D2E/DX2 analyti! ! D38 D(8,1,6,5) 118.5322 121.5929 117.2238 calculate D2E/DX2 analyti! ! D39 D(8,1,6,9) -123.9707 -121.4203 -125.0497 calculate D2E/DX2 analyti! ! D40 D(8,1,6,10) 0.0003 0.0003 0.0001 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) 105.2396 95.8732 114.6626 calculate D2E/DX2 analyti! ! D42 D(11,5,6,1) -73.7701 -83.0548 -64.3054 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825099 -0.168050 -1.055588 2 6 0 1.861909 -0.705227 -0.173067 3 6 0 1.053779 0.058621 0.697909 4 6 0 -0.620055 -0.463650 -0.925452 5 6 0 0.457862 -1.143324 -1.534775 6 6 0 1.151266 -0.690333 -2.678945 7 1 0 3.018302 0.893652 -1.020567 8 1 0 3.679539 -0.764762 -1.336854 9 1 0 0.796403 0.200351 -3.175453 10 1 0 1.617603 -1.408146 -3.336606 11 1 0 0.784461 -2.066015 -1.085576 12 1 0 1.722992 -1.773169 -0.175344 13 1 0 1.224293 1.123225 0.755430 14 1 0 0.696763 -0.383068 1.615892 15 1 0 -1.365176 -1.026432 -0.383865 16 1 0 -0.997609 0.429956 -1.399463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412493 0.000000 3 C 2.502739 1.412493 0.000000 4 C 3.460261 2.604725 2.389516 0.000000 5 C 2.604725 2.004376 2.604738 1.412493 0.000000 6 C 2.389516 2.604738 3.460286 2.502739 1.412493 7 H 1.079706 2.147537 2.740399 3.884451 3.312028 8 H 1.079465 2.159103 3.422402 4.329715 3.249875 9 H 2.957221 3.312053 3.884489 2.740393 2.147533 10 H 2.863378 3.249887 4.329736 3.422405 2.159103 11 H 2.787001 1.960947 2.787010 2.136791 1.076942 12 H 2.136791 1.076942 2.136790 2.787001 1.960947 13 H 2.740393 2.147533 1.079706 2.957221 3.312053 14 H 3.422405 2.159103 1.079465 2.863378 3.249887 15 H 4.329715 3.249875 2.863374 1.079465 2.159103 16 H 3.884451 3.312028 2.957203 1.079706 2.147537 6 7 8 9 10 6 C 0.000000 7 H 2.957203 0.000000 8 H 2.863374 1.813177 0.000000 9 H 1.079706 3.171913 3.553078 0.000000 10 H 1.079465 3.553065 2.943558 1.813175 0.000000 11 H 2.136790 3.708625 3.184004 3.082879 2.488786 12 H 2.787010 3.082883 2.488788 3.708639 3.184011 13 H 3.884489 2.534825 3.737697 4.060372 4.827763 14 H 4.329736 3.737710 4.214422 4.827763 5.140620 15 H 3.422402 4.827731 5.140604 3.737697 4.214422 16 H 2.740399 4.060310 4.827731 2.534825 3.737710 11 12 13 14 15 11 H 0.000000 12 H 1.339822 0.000000 13 H 3.708639 3.082879 0.000000 14 H 3.184011 2.488786 1.813175 0.000000 15 H 2.488788 3.184004 3.553078 2.943558 0.000000 16 H 3.082883 3.708625 3.171913 3.553065 1.813177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251370 1.194749 -0.199514 2 6 0 0.000000 1.002188 0.426690 3 6 0 -1.251370 1.194767 -0.199508 4 6 0 -1.251370 -1.194749 -0.199514 5 6 0 0.000000 -1.002188 0.426690 6 6 0 1.251370 -1.194767 -0.199508 7 1 0 1.267416 1.585934 -1.205736 8 1 0 2.107213 1.471769 0.397173 9 1 0 1.267409 -1.585979 -1.205719 10 1 0 2.107209 -1.471789 0.397184 11 1 0 0.000000 -0.669911 1.451090 12 1 0 0.000000 0.669911 1.451090 13 1 0 -1.267409 1.585979 -1.205719 14 1 0 -2.107209 1.471789 0.397184 15 1 0 -2.107213 -1.471769 0.397173 16 1 0 -1.267416 -1.585934 -1.205736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3357810 3.9049847 2.3845417 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.6311834208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.439341294 A.U. after 11 cycles Convg = 0.4037D-08 -V/T = 2.0015 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 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652460. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 4.34D-11 3.70D-07 XBig12= 9.41D-02 1.69D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-11 3.70D-07 XBig12= 6.96D-03 3.22D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 1.32D-04 3.40D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 1.51D-06 2.33D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 1.42D-08 2.90D-05. 11 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 1.46D-10 2.86D-06. Inverted reduced A of dimension 131 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17296 -11.17191 -11.17138 -11.17095 -11.17047 Alpha occ. eigenvalues -- -11.17019 -1.11054 -1.01894 -0.92858 -0.88057 Alpha occ. eigenvalues -- -0.81913 -0.71343 -0.66549 -0.61454 -0.60325 Alpha occ. eigenvalues -- -0.56818 -0.53857 -0.53789 -0.51127 -0.49354 Alpha occ. eigenvalues -- -0.45374 -0.27245 -0.24857 Alpha virt. eigenvalues -- 0.10716 0.11141 0.24349 0.29529 0.30889 Alpha virt. eigenvalues -- 0.32175 0.34927 0.34931 0.36457 0.36600 Alpha virt. eigenvalues -- 0.37174 0.39895 0.48557 0.50198 0.54323 Alpha virt. eigenvalues -- 0.57863 0.62281 0.82593 0.85826 0.95503 Alpha virt. eigenvalues -- 0.96868 0.98335 1.02677 1.02737 1.04137 Alpha virt. eigenvalues -- 1.05324 1.07193 1.11246 1.16419 1.23311 Alpha virt. eigenvalues -- 1.23863 1.24766 1.25959 1.31842 1.32153 Alpha virt. eigenvalues -- 1.36075 1.36646 1.36936 1.37515 1.38162 Alpha virt. eigenvalues -- 1.45218 1.45422 1.59730 1.61849 1.77861 Alpha virt. eigenvalues -- 1.78118 1.78204 2.07143 2.13499 2.38280 Alpha virt. eigenvalues -- 3.02242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270135 0.467155 -0.075399 -0.004522 -0.061809 0.032774 2 C 0.467155 5.859689 0.467155 -0.061809 -0.504427 -0.061808 3 C -0.075399 0.467155 5.270130 0.032774 -0.061808 -0.004521 4 C -0.004522 -0.061809 0.032774 5.270135 0.467155 -0.075399 5 C -0.061809 -0.504427 -0.061808 0.467155 5.859689 0.467155 6 C 0.032774 -0.061808 -0.004521 -0.075399 0.467155 5.270130 7 H 0.395778 -0.054369 0.000034 0.000145 0.001223 -0.000894 8 H 0.391796 -0.050120 0.002143 -0.000019 0.000576 -0.001739 9 H -0.000894 0.001223 0.000145 0.000034 -0.054369 0.395778 10 H -0.001739 0.000576 -0.000019 0.002143 -0.050120 0.391796 11 H 0.001645 -0.039134 0.001645 -0.044632 0.420199 -0.044632 12 H -0.044632 0.420199 -0.044632 0.001645 -0.039134 0.001645 13 H 0.000034 -0.054369 0.395778 -0.000894 0.001223 0.000145 14 H 0.002143 -0.050120 0.391796 -0.001739 0.000576 -0.000019 15 H -0.000019 0.000576 -0.001739 0.391796 -0.050120 0.002143 16 H 0.000145 0.001223 -0.000894 0.395778 -0.054369 0.000034 7 8 9 10 11 12 1 C 0.395778 0.391796 -0.000894 -0.001739 0.001645 -0.044632 2 C -0.054369 -0.050120 0.001223 0.000576 -0.039134 0.420199 3 C 0.000034 0.002143 0.000145 -0.000019 0.001645 -0.044632 4 C 0.000145 -0.000019 0.000034 0.002143 -0.044632 0.001645 5 C 0.001223 0.000576 -0.054369 -0.050120 0.420199 -0.039134 6 C -0.000894 -0.001739 0.395778 0.391796 -0.044632 0.001645 7 H 0.471510 -0.025144 -0.000136 0.000000 -0.000072 0.002152 8 H -0.025144 0.468718 0.000000 -0.000115 0.000118 -0.001447 9 H -0.000136 0.000000 0.471510 -0.025144 0.002152 -0.000072 10 H 0.000000 -0.000115 -0.025144 0.468718 -0.001447 0.000118 11 H -0.000072 0.000118 0.002152 -0.001447 0.483947 -0.020711 12 H 0.002152 -0.001447 -0.000072 0.000118 -0.020711 0.483947 13 H 0.001731 0.000009 -0.000015 0.000001 -0.000072 0.002152 14 H 0.000009 -0.000056 0.000001 -0.000001 0.000118 -0.001447 15 H 0.000001 -0.000001 0.000009 -0.000056 -0.001447 0.000118 16 H -0.000015 0.000001 0.001731 0.000009 0.002152 -0.000072 13 14 15 16 1 C 0.000034 0.002143 -0.000019 0.000145 2 C -0.054369 -0.050120 0.000576 0.001223 3 C 0.395778 0.391796 -0.001739 -0.000894 4 C -0.000894 -0.001739 0.391796 0.395778 5 C 0.001223 0.000576 -0.050120 -0.054369 6 C 0.000145 -0.000019 0.002143 0.000034 7 H 0.001731 0.000009 0.000001 -0.000015 8 H 0.000009 -0.000056 -0.000001 0.000001 9 H -0.000015 0.000001 0.000009 0.001731 10 H 0.000001 -0.000001 -0.000056 0.000009 11 H -0.000072 0.000118 -0.001447 0.002152 12 H 0.002152 -0.001447 0.000118 -0.000072 13 H 0.471510 -0.025144 0.000000 -0.000136 14 H -0.025144 0.468718 -0.000115 0.000000 15 H 0.000000 -0.000115 0.468718 -0.025144 16 H -0.000136 0.000000 -0.025144 0.471510 Mulliken atomic charges: 1 1 C -0.372591 2 C -0.341640 3 C -0.372588 4 C -0.372591 5 C -0.341640 6 C -0.372588 7 H 0.208046 8 H 0.215280 9 H 0.208046 10 H 0.215280 11 H 0.240169 12 H 0.240169 13 H 0.208046 14 H 0.215280 15 H 0.215280 16 H 0.208046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050734 2 C -0.101471 3 C 0.050737 4 C 0.050734 5 C -0.101471 6 C 0.050737 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.034911 2 C -0.348962 3 C -1.034909 4 C -1.034911 5 C -0.348962 6 C -1.034909 7 H 0.461350 8 H 0.566761 9 H 0.461354 10 H 0.566762 11 H 0.362555 12 H 0.362555 13 H 0.461354 14 H 0.566762 15 H 0.566761 16 H 0.461350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006800 2 C 0.013593 3 C -0.006793 4 C -0.006800 5 C 0.013593 6 C -0.006793 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): = 592.0178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3929 Tot= 0.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2667 YY= -42.7035 ZZ= -36.6563 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6088 YY= -3.8280 ZZ= 2.2192 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0082 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4267 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9662 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.0626 YYYY= -412.5589 ZZZZ= -91.3080 XXXY= 0.0010 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.0492 XXZZ= -71.5659 YYZZ= -74.6390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 2.286311834208D+02 E-N=-9.952294754320D+02 KE= 2.311015301041D+02 Symmetry A KE= 1.137438605407D+02 Symmetry B KE= 1.173576695634D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.872 0.000 68.114 0.000 0.000 48.564 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022534429 -0.010361787 0.041670022 2 6 0.110709586 0.062795870 0.103718497 3 6 0.040040022 -0.018369794 -0.020274214 4 6 0.025666085 -0.022853933 -0.034212682 5 6 -0.115884651 -0.007906860 -0.116041757 6 6 -0.036908290 -0.014846735 0.027731735 7 1 -0.006345087 -0.002633010 -0.004774869 8 1 -0.011920038 -0.003640935 -0.010940068 9 1 0.005234030 0.000980681 0.006454046 10 1 0.011305451 0.003605953 0.011584898 11 1 -0.037910704 -0.003898949 -0.037792427 12 1 0.036458104 0.019305853 0.034333387 13 1 -0.005062819 -0.002796622 -0.006046344 14 1 -0.011294610 -0.003720943 -0.011559082 15 1 0.011930879 0.003525943 0.010965886 16 1 0.006516468 0.000815267 0.005182975 ------------------------------------------------------------------- Cartesian Forces: Max 0.116041757 RMS 0.038314197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092827691 RMS 0.031422045 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14626 -0.04583 -0.03367 -0.02372 0.01193 Eigenvalues --- 0.01314 0.01668 0.02433 0.02448 0.02565 Eigenvalues --- 0.02621 0.02828 0.03134 0.03214 0.03302 Eigenvalues --- 0.05691 0.05878 0.06089 0.06097 0.06117 Eigenvalues --- 0.07223 0.07433 0.07634 0.12934 0.13489 Eigenvalues --- 0.13819 0.13954 0.25889 0.35845 0.36369 Eigenvalues --- 0.37925 0.38120 0.38225 0.38289 0.38529 Eigenvalues --- 0.38714 0.38859 0.38900 0.38952 0.41317 Eigenvalues --- 0.45508 0.686311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D22 D3 D7 1 -0.56557 0.56557 0.17358 -0.17358 -0.17357 D27 D4 D23 D29 D10 1 0.17357 -0.17346 0.17346 0.17345 -0.17345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06517 0.06517 0.00000 -0.14626 2 R2 0.00341 0.00341 0.00000 -0.04583 3 R3 0.00410 0.00410 -0.01717 -0.03367 4 R4 -0.06517 -0.06517 0.00000 -0.02372 5 R5 0.00000 0.00000 0.00000 0.01193 6 R6 0.56557 0.56557 0.00000 0.01314 7 R7 -0.00341 -0.00341 0.00000 0.01668 8 R8 -0.00411 -0.00411 0.00000 0.02433 9 R9 -0.06517 -0.06517 0.00708 0.02448 10 R10 -0.00410 -0.00410 0.00000 0.02565 11 R11 -0.00341 -0.00341 0.00000 0.02621 12 R12 0.06517 0.06517 0.00000 0.02828 13 R13 0.00000 0.00000 0.01789 0.03134 14 R14 0.00341 0.00341 0.00000 0.03214 15 R15 0.00411 0.00411 0.00000 0.03302 16 R16 -0.56557 -0.56557 0.00000 0.05691 17 A1 -0.03619 -0.03619 0.00000 0.05878 18 A2 -0.03647 -0.03647 0.00229 0.06089 19 A3 -0.02521 -0.02521 0.00000 0.06097 20 A4 0.00000 0.00000 0.00645 0.06117 21 A5 -0.01295 -0.01295 0.00000 0.07223 22 A6 0.01295 0.01295 0.00000 0.07433 23 A7 -0.11030 -0.11030 0.00396 0.07634 24 A8 0.03619 0.03619 0.00000 0.12934 25 A9 0.03647 0.03647 0.00000 0.13489 26 A10 -0.01655 -0.01655 0.00000 0.13819 27 A11 -0.04946 -0.04946 -0.01675 0.13954 28 A12 0.02521 0.02521 0.00000 0.25889 29 A13 -0.11030 -0.11030 0.00000 0.35845 30 A14 -0.04946 -0.04946 0.02456 0.36369 31 A15 -0.01656 -0.01656 0.00000 0.37925 32 A16 0.03647 0.03647 0.00000 0.38120 33 A17 0.03619 0.03619 0.00000 0.38225 34 A18 0.02521 0.02521 0.00000 0.38289 35 A19 0.00000 0.00000 -0.00141 0.38529 36 A20 0.01295 0.01295 0.00000 0.38714 37 A21 -0.01295 -0.01295 -0.00147 0.38859 38 A22 -0.03619 -0.03619 0.00000 0.38900 39 A23 -0.03647 -0.03647 0.00000 0.38952 40 A24 -0.02521 -0.02521 0.00000 0.41317 41 A25 0.11030 0.11030 -0.02044 0.45508 42 A26 0.01656 0.01656 0.14031 0.68631 43 A27 0.04946 0.04946 0.000001000.00000 44 A28 0.11030 0.11030 0.000001000.00000 45 A29 0.01655 0.01655 0.000001000.00000 46 A30 0.04946 0.04946 0.000001000.00000 47 D1 0.01927 0.01927 0.000001000.00000 48 D2 0.01938 0.01938 0.000001000.00000 49 D3 -0.17358 -0.17358 0.000001000.00000 50 D4 -0.17346 -0.17346 0.000001000.00000 51 D5 -0.05571 -0.05571 0.000001000.00000 52 D6 0.01927 0.01927 0.000001000.00000 53 D7 -0.17357 -0.17357 0.000001000.00000 54 D8 -0.05559 -0.05559 0.000001000.00000 55 D9 0.01939 0.01939 0.000001000.00000 56 D10 -0.17345 -0.17345 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01326 0.01326 0.000001000.00000 59 D13 0.00235 0.00235 0.000001000.00000 60 D14 -0.00236 -0.00236 0.000001000.00000 61 D15 0.01090 0.01090 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01326 -0.01326 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01090 -0.01090 0.000001000.00000 66 D20 0.05572 0.05572 0.000001000.00000 67 D21 0.05560 0.05560 0.000001000.00000 68 D22 0.17358 0.17358 0.000001000.00000 69 D23 0.17346 0.17346 0.000001000.00000 70 D24 -0.01927 -0.01927 0.000001000.00000 71 D25 -0.01938 -0.01938 0.000001000.00000 72 D26 -0.01927 -0.01927 0.000001000.00000 73 D27 0.17357 0.17357 0.000001000.00000 74 D28 -0.01939 -0.01939 0.000001000.00000 75 D29 0.17345 0.17345 0.000001000.00000 76 D30 -0.05572 -0.05572 0.000001000.00000 77 D31 -0.05560 -0.05560 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00235 0.00235 0.000001000.00000 80 D34 0.01326 0.01326 0.000001000.00000 81 D35 -0.00235 -0.00235 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 0.01090 0.01090 0.000001000.00000 84 D38 -0.01326 -0.01326 0.000001000.00000 85 D39 -0.01090 -0.01090 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.05571 0.05571 0.000001000.00000 88 D42 0.05559 0.05559 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.17656226D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.08265026 RMS(Int)= 0.00763508 Iteration 2 RMS(Cart)= 0.00779729 RMS(Int)= 0.00332013 Iteration 3 RMS(Cart)= 0.00013403 RMS(Int)= 0.00331931 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00331931 ClnCor: largest displacement from symmetrization is 4.87D-01 for atom 12. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66923 -0.06302 0.00000 0.00919 0.01272 2.68194 R2 2.04035 -0.00388 0.00000 -0.00633 -0.00633 2.03402 R3 2.03989 -0.00457 0.00000 -0.00241 -0.00241 2.03748 R4 2.66922 -0.06302 0.00000 -0.02172 -0.01642 2.65280 R5 2.03513 -0.02392 0.00000 0.01485 0.01485 2.04998 R6 4.51553 0.09283 0.00000 -0.02270 -0.02379 4.49174 R7 2.04035 -0.00388 0.00000 -0.00671 -0.00671 2.03364 R8 2.03989 -0.00457 0.00000 -0.00164 -0.00164 2.03825 R9 2.66923 -0.06302 0.00000 -0.01250 -0.01768 2.65154 R10 2.03989 -0.00457 0.00000 -0.00451 -0.00451 2.03538 R11 2.04035 -0.00388 0.00000 0.00006 0.00006 2.04041 R12 2.66922 -0.06302 0.00000 -0.04342 -0.04730 2.62193 R13 2.03513 -0.02392 0.00000 -0.01219 -0.01219 2.02294 R14 2.04035 -0.00388 0.00000 -0.00032 -0.00032 2.04003 R15 2.03989 -0.00457 0.00000 -0.00374 -0.00374 2.03616 R16 4.51553 0.09283 0.00000 -0.02271 -0.02153 4.49400 A1 2.06658 -0.00745 0.00000 -0.00898 -0.00799 2.05858 A2 2.08556 -0.00470 0.00000 -0.01056 -0.01204 2.07352 A3 1.99367 0.01039 0.00000 0.02091 0.01958 2.01325 A4 2.17699 0.04587 0.00000 -0.12182 -0.12672 2.05027 A5 2.05304 -0.02312 0.00000 0.09374 0.09039 2.14343 A6 2.05304 -0.02313 0.00000 0.02590 0.02426 2.07730 A7 1.43403 0.03929 0.00000 0.05569 0.07111 1.50514 A8 2.06657 -0.00745 0.00000 0.03215 0.03132 2.09789 A9 2.08556 -0.00470 0.00000 -0.02152 -0.02422 2.06134 A10 1.94156 -0.04785 0.00000 -0.11327 -0.11839 1.82318 A11 1.83033 0.01093 0.00000 0.01254 0.00734 1.83767 A12 1.99366 0.01040 0.00000 0.01472 0.01495 2.00862 A13 1.43404 0.03929 0.00000 0.01702 0.01546 1.44950 A14 1.83033 0.01093 0.00000 -0.03497 -0.03411 1.79622 A15 1.94154 -0.04785 0.00000 0.01358 0.01405 1.95560 A16 2.08556 -0.00470 0.00000 0.03800 0.03791 2.12347 A17 2.06658 -0.00745 0.00000 -0.04156 -0.04058 2.02600 A18 1.99367 0.01039 0.00000 0.00727 0.00704 2.00071 A19 2.17699 0.04587 0.00000 0.00362 0.00476 2.18174 A20 2.05304 -0.02312 0.00000 0.03196 0.03131 2.08434 A21 2.05304 -0.02313 0.00000 -0.03588 -0.03656 2.01648 A22 2.06657 -0.00745 0.00000 -0.00043 0.00142 2.06799 A23 2.08556 -0.00470 0.00000 0.02704 0.02376 2.10932 A24 1.99366 0.01040 0.00000 0.00108 0.00086 1.99453 A25 1.43404 0.03929 0.00000 0.12418 0.13650 1.57054 A26 1.94154 -0.04785 0.00000 -0.11912 -0.12025 1.82129 A27 1.83033 0.01093 0.00000 -0.00591 -0.01459 1.81573 A28 1.43403 0.03929 0.00000 -0.05147 -0.05065 1.38338 A29 1.94156 -0.04785 0.00000 0.01943 0.01966 1.96122 A30 1.83033 0.01093 0.00000 -0.01652 -0.01661 1.81372 D1 0.08237 0.02988 0.00000 0.11866 0.11853 0.20090 D2 -3.07651 0.00311 0.00000 -0.03394 -0.03316 -3.10967 D3 2.65402 0.02987 0.00000 0.12791 0.12394 2.77796 D4 -0.50486 0.00310 0.00000 -0.02468 -0.02775 -0.53261 D5 1.83678 -0.06405 0.00000 -0.19581 -0.19095 1.64583 D6 -0.08240 -0.02988 0.00000 -0.09779 -0.09657 -0.17897 D7 -2.65403 -0.02987 0.00000 -0.15055 -0.14484 -2.79887 D8 -1.28753 -0.03728 0.00000 -0.04384 -0.04587 -1.33341 D9 3.07648 -0.00310 0.00000 0.05419 0.04850 3.12498 D10 0.50485 -0.00310 0.00000 0.00142 0.00023 0.50508 D11 0.00000 0.00000 0.00000 -0.11765 -0.11518 -0.11518 D12 2.06878 0.00394 0.00000 -0.07403 -0.07259 1.99619 D13 -2.05072 -0.00414 0.00000 -0.07990 -0.07806 -2.12878 D14 2.05071 0.00414 0.00000 -0.06805 -0.06728 1.98343 D15 -2.16370 0.00808 0.00000 -0.02443 -0.02469 -2.18839 D16 -0.00001 0.00000 0.00000 -0.03030 -0.03016 -0.03017 D17 -2.06877 -0.00394 0.00000 -0.10790 -0.10817 -2.17694 D18 0.00000 0.00000 0.00000 -0.06428 -0.06557 -0.06557 D19 2.16370 -0.00808 0.00000 -0.07014 -0.07104 2.09265 D20 -1.83679 0.06405 0.00000 -0.00996 -0.00916 -1.84594 D21 1.28752 0.03728 0.00000 -0.03214 -0.03150 1.25602 D22 2.65402 0.02987 0.00000 0.02140 0.02190 2.67592 D23 -0.50486 0.00310 0.00000 -0.00078 -0.00045 -0.50531 D24 0.08237 0.02988 0.00000 0.01236 0.01221 0.09458 D25 -3.07651 0.00311 0.00000 -0.00982 -0.01014 -3.08665 D26 -0.08240 -0.02988 0.00000 0.00851 0.00896 -0.07344 D27 -2.65403 -0.02987 0.00000 -0.04404 -0.04365 -2.69768 D28 3.07648 -0.00310 0.00000 0.03008 0.02993 3.10641 D29 0.50485 -0.00310 0.00000 -0.02247 -0.02268 0.48217 D30 -1.83679 0.06405 0.00000 0.18942 0.18261 -1.65418 D31 1.28752 0.03728 0.00000 0.03683 0.03091 1.31843 D32 0.00000 0.00000 0.00000 0.05661 0.05097 0.05097 D33 2.05071 0.00414 0.00000 0.03819 0.03437 2.08509 D34 -2.06877 -0.00394 0.00000 0.04013 0.03593 -2.03284 D35 -2.05072 -0.00414 0.00000 0.02635 0.02601 -2.02471 D36 -0.00001 0.00000 0.00000 0.00794 0.00941 0.00941 D37 2.16370 -0.00808 0.00000 0.00987 0.01097 2.17467 D38 2.06878 0.00394 0.00000 0.07400 0.07263 2.14141 D39 -2.16370 0.00808 0.00000 0.05558 0.05604 -2.10766 D40 0.00000 0.00000 0.00000 0.05751 0.05760 0.05760 D41 1.83678 -0.06405 0.00000 0.00356 0.00517 1.84195 D42 -1.28753 -0.03728 0.00000 0.02513 0.02614 -1.26139 Item Value Threshold Converged? Maximum Force 0.092828 0.000450 NO RMS Force 0.031422 0.000300 NO Maximum Displacement 0.395867 0.001800 NO RMS Displacement 0.085294 0.001200 NO Predicted change in Energy=-5.020933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761153 -0.216136 -1.029758 2 6 0 1.919194 -0.809806 -0.053616 3 6 0 1.082588 0.042212 0.684503 4 6 0 -0.587390 -0.453528 -0.932656 5 6 0 0.470798 -1.116413 -1.572665 6 6 0 1.130219 -0.656641 -2.703520 7 1 0 2.858305 0.855823 -1.027454 8 1 0 3.631493 -0.757825 -1.363784 9 1 0 0.773077 0.245545 -3.176708 10 1 0 1.623866 -1.342148 -3.372379 11 1 0 0.843081 -2.032088 -1.161695 12 1 0 1.786796 -1.882916 0.034139 13 1 0 1.207301 1.109375 0.623557 14 1 0 0.687950 -0.319331 1.620943 15 1 0 -1.325930 -0.988752 -0.359774 16 1 0 -0.955069 0.436260 -1.421455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419222 0.000000 3 C 2.413092 1.403803 0.000000 4 C 3.358351 2.680039 2.376928 0.000000 5 C 2.520114 2.121172 2.609886 1.403135 0.000000 6 C 2.378123 2.769103 3.459677 2.475357 1.387465 7 H 1.076355 2.145835 2.597293 3.687303 3.144386 8 H 1.078189 2.156666 3.366371 4.251757 3.187822 9 H 2.962261 3.490137 3.878930 2.715758 2.125855 10 H 2.837111 3.374136 4.320616 3.410505 2.149301 11 H 2.644634 1.969729 2.787208 2.142559 1.070491 12 H 2.204406 1.084803 2.150581 2.935064 2.213865 13 H 2.627715 2.156064 1.076154 2.843480 3.212469 14 H 3.366754 2.135574 1.078597 2.857511 3.298731 15 H 4.213082 3.264443 2.820348 1.077079 2.171550 16 H 3.793330 3.418341 2.956752 1.079739 2.113470 6 7 8 9 10 6 C 0.000000 7 H 2.843067 0.000000 8 H 2.839279 1.820658 0.000000 9 H 1.079536 3.056127 3.530438 0.000000 10 H 1.077487 3.442905 2.899388 1.811877 0.000000 11 H 2.086031 3.524086 3.072430 3.041840 2.443924 12 H 3.070769 3.126629 2.573505 3.983405 3.453020 13 H 3.767519 2.348604 3.648653 3.921322 4.706484 14 H 4.360087 3.620143 4.214892 4.831541 5.182215 15 H 3.411174 4.621264 5.063339 3.723498 4.231072 16 H 2.680774 3.856565 4.739801 2.470582 3.690493 11 12 13 14 15 11 H 0.000000 12 H 1.530643 0.000000 13 H 3.631607 3.104358 0.000000 14 H 3.271189 2.483990 1.818161 0.000000 15 H 2.536974 3.262477 3.433124 2.902943 0.000000 16 H 3.064892 3.874939 3.051394 3.539296 1.815313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02 [X(C6H10)] New FWG=C01 [X(C6H10)] 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 0.778116 -1.454617 -0.230960 2 6 0 1.091513 -0.269836 0.484768 3 6 0 1.467594 0.857667 -0.262201 4 6 0 -0.818588 1.498835 -0.152354 5 6 0 -0.968244 0.234713 0.437890 6 6 0 -1.527228 -0.872715 -0.183559 7 1 0 1.022691 -1.490748 -1.278537 8 1 0 0.819810 -2.400037 0.285697 9 1 0 -1.941281 -0.753373 -1.173366 10 1 0 -1.981495 -1.660267 0.394699 11 1 0 -0.602337 0.071139 1.430516 12 1 0 0.906350 -0.158985 1.547888 13 1 0 1.670794 0.766367 -1.315045 14 1 0 2.007963 1.643679 0.241344 15 1 0 -0.788102 2.398779 0.438637 16 1 0 -1.253367 1.619167 -1.133335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4650164 3.8023550 2.4124509 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 228.8354760764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.485976301 A.U. after 17 cycles Convg = 0.7788D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010504989 -0.029917518 0.037098419 2 6 0.076687903 0.073313323 0.061956927 3 6 0.021525960 -0.032314398 -0.005207832 4 6 0.024160150 -0.011014208 -0.025029386 5 6 -0.091116335 -0.007407415 -0.085011536 6 6 -0.020213576 -0.002482926 0.018392990 7 1 -0.004587528 -0.002820552 -0.003301752 8 1 -0.009146185 -0.001659847 -0.010984705 9 1 0.005123610 0.000718950 0.004311484 10 1 0.009902792 0.002176823 0.010694607 11 1 -0.026213368 -0.004116222 -0.021779274 12 1 0.024574546 0.017417529 0.018208230 13 1 -0.002172587 -0.003348423 -0.005288382 14 1 -0.011892839 -0.000440772 -0.008751394 15 1 0.011219075 0.000668423 0.008257049 16 1 0.002653371 0.001227233 0.006434555 ------------------------------------------------------------------- Cartesian Forces: Max 0.091116335 RMS 0.028908200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061225246 RMS 0.022398726 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14616 -0.03986 -0.02993 -0.00899 0.01193 Eigenvalues --- 0.01352 0.01705 0.02428 0.02433 0.02561 Eigenvalues --- 0.02618 0.02826 0.03062 0.03256 0.03385 Eigenvalues --- 0.05684 0.05878 0.06083 0.06100 0.06130 Eigenvalues --- 0.07211 0.07420 0.07641 0.12828 0.13432 Eigenvalues --- 0.13825 0.14743 0.25852 0.35906 0.36355 Eigenvalues --- 0.37914 0.38113 0.38225 0.38289 0.38531 Eigenvalues --- 0.38714 0.38861 0.38900 0.38949 0.41317 Eigenvalues --- 0.45708 0.692131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 D22 D23 D29 1 0.56332 -0.56324 0.17714 0.17613 0.17563 D3 D27 D7 D10 D4 1 -0.17520 0.17518 -0.17379 -0.17318 -0.17318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06718 0.06718 -0.00159 -0.14616 2 R2 0.00341 0.00341 -0.00637 -0.03986 3 R3 0.00411 0.00411 0.01502 -0.02993 4 R4 -0.06383 -0.06383 0.00417 -0.00899 5 R5 0.00000 0.00000 0.00005 0.01193 6 R6 0.56332 0.56332 -0.00083 0.01352 7 R7 -0.00341 -0.00341 0.00118 0.01705 8 R8 -0.00411 -0.00411 0.00430 0.02428 9 R9 -0.06618 -0.06618 0.00540 0.02433 10 R10 -0.00411 -0.00411 0.00001 0.02561 11 R11 -0.00341 -0.00341 -0.00026 0.02618 12 R12 0.06264 0.06264 0.00006 0.02826 13 R13 0.00000 0.00000 -0.01453 0.03062 14 R14 0.00341 0.00341 -0.00187 0.03256 15 R15 0.00411 0.00411 0.00273 0.03385 16 R16 -0.56324 -0.56324 -0.00007 0.05684 17 A1 -0.03408 -0.03408 -0.00053 0.05878 18 A2 -0.04448 -0.04448 -0.00178 0.06083 19 A3 -0.02133 -0.02133 0.00285 0.06100 20 A4 0.00123 0.00123 0.00385 0.06130 21 A5 -0.01353 -0.01353 -0.00028 0.07211 22 A6 0.01240 0.01240 0.00007 0.07420 23 A7 -0.10729 -0.10729 -0.00254 0.07641 24 A8 0.02918 0.02918 0.00012 0.12828 25 A9 0.03992 0.03992 0.00042 0.13432 26 A10 -0.01769 -0.01769 -0.00606 0.13825 27 A11 -0.05124 -0.05124 -0.00610 0.14743 28 A12 0.02048 0.02048 0.00007 0.25852 29 A13 -0.11143 -0.11143 0.00311 0.35906 30 A14 -0.04281 -0.04281 0.01810 0.36355 31 A15 -0.02222 -0.02222 -0.00166 0.37914 32 A16 0.03447 0.03447 0.00062 0.38113 33 A17 0.03809 0.03809 0.00007 0.38225 34 A18 0.02415 0.02415 0.00035 0.38289 35 A19 -0.00039 -0.00039 -0.00161 0.38531 36 A20 0.01324 0.01324 0.00036 0.38714 37 A21 -0.01288 -0.01288 -0.00145 0.38861 38 A22 -0.03325 -0.03325 0.00000 0.38900 39 A23 -0.02975 -0.02975 -0.00112 0.38949 40 A24 -0.02362 -0.02362 -0.00172 0.41317 41 A25 0.11257 0.11257 -0.01087 0.45708 42 A26 0.01991 0.01991 0.09953 0.69213 43 A27 0.04841 0.04841 0.000001000.00000 44 A28 0.10577 0.10577 0.000001000.00000 45 A29 0.02021 0.02021 0.000001000.00000 46 A30 0.04551 0.04551 0.000001000.00000 47 D1 0.01764 0.01764 0.000001000.00000 48 D2 0.01966 0.01966 0.000001000.00000 49 D3 -0.17520 -0.17520 0.000001000.00000 50 D4 -0.17318 -0.17318 0.000001000.00000 51 D5 -0.06121 -0.06121 0.000001000.00000 52 D6 0.01957 0.01957 0.000001000.00000 53 D7 -0.17379 -0.17379 0.000001000.00000 54 D8 -0.06059 -0.06059 0.000001000.00000 55 D9 0.02018 0.02018 0.000001000.00000 56 D10 -0.17318 -0.17318 0.000001000.00000 57 D11 -0.00306 -0.00306 0.000001000.00000 58 D12 0.01084 0.01084 0.000001000.00000 59 D13 0.00055 0.00055 0.000001000.00000 60 D14 -0.00208 -0.00208 0.000001000.00000 61 D15 0.01183 0.01183 0.000001000.00000 62 D16 0.00154 0.00154 0.000001000.00000 63 D17 -0.01139 -0.01139 0.000001000.00000 64 D18 0.00252 0.00252 0.000001000.00000 65 D19 -0.00777 -0.00777 0.000001000.00000 66 D20 0.05928 0.05928 0.000001000.00000 67 D21 0.05827 0.05827 0.000001000.00000 68 D22 0.17714 0.17714 0.000001000.00000 69 D23 0.17613 0.17613 0.000001000.00000 70 D24 -0.01648 -0.01648 0.000001000.00000 71 D25 -0.01748 -0.01748 0.000001000.00000 72 D26 -0.01825 -0.01825 0.000001000.00000 73 D27 0.17518 0.17518 0.000001000.00000 74 D28 -0.01780 -0.01780 0.000001000.00000 75 D29 0.17563 0.17563 0.000001000.00000 76 D30 -0.06206 -0.06206 0.000001000.00000 77 D31 -0.06003 -0.06003 0.000001000.00000 78 D32 -0.00343 -0.00343 0.000001000.00000 79 D33 -0.00088 -0.00088 0.000001000.00000 80 D34 0.01207 0.01207 0.000001000.00000 81 D35 -0.00363 -0.00363 0.000001000.00000 82 D36 -0.00108 -0.00108 0.000001000.00000 83 D37 0.01187 0.01187 0.000001000.00000 84 D38 -0.01041 -0.01041 0.000001000.00000 85 D39 -0.00786 -0.00786 0.000001000.00000 86 D40 0.00509 0.00509 0.000001000.00000 87 D41 0.05875 0.05875 0.000001000.00000 88 D42 0.05920 0.05920 0.000001000.00000 RFO step: Lambda0=1.738697069D-05 Lambda=-4.42940208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.08114256 RMS(Int)= 0.00767992 Iteration 2 RMS(Cart)= 0.00790303 RMS(Int)= 0.00297054 Iteration 3 RMS(Cart)= 0.00013757 RMS(Int)= 0.00296965 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00296965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68194 -0.04553 0.00000 -0.00293 -0.00655 2.67539 R2 2.03402 -0.00323 0.00000 -0.00118 -0.00118 2.03283 R3 2.03748 -0.00315 0.00000 -0.00240 -0.00240 2.03508 R4 2.65280 -0.04123 0.00000 -0.00430 -0.00719 2.64561 R5 2.04998 -0.01876 0.00000 -0.00865 -0.00865 2.04133 R6 4.49174 0.05935 0.00000 -0.10339 -0.10325 4.38849 R7 2.03364 -0.00327 0.00000 -0.00144 -0.00144 2.03219 R8 2.03825 -0.00310 0.00000 -0.00252 -0.00252 2.03573 R9 2.65154 -0.04380 0.00000 0.00034 0.00343 2.65497 R10 2.03538 -0.00363 0.00000 -0.00132 -0.00132 2.03407 R11 2.04041 -0.00281 0.00000 -0.00489 -0.00489 2.03552 R12 2.62193 -0.03976 0.00000 0.00003 0.00363 2.62556 R13 2.02294 -0.01396 0.00000 0.01212 0.01212 2.03506 R14 2.04003 -0.00298 0.00000 -0.00505 -0.00505 2.03498 R15 2.03616 -0.00349 0.00000 -0.00125 -0.00125 2.03490 R16 4.49400 0.06123 0.00000 -0.10928 -0.10950 4.38451 A1 2.05858 -0.00348 0.00000 -0.03085 -0.03037 2.02822 A2 2.07352 -0.00299 0.00000 0.03149 0.03088 2.10440 A3 2.01325 0.00640 0.00000 0.00182 0.00168 2.01493 A4 2.05027 0.03060 0.00000 -0.06656 -0.06885 1.98143 A5 2.14343 -0.01847 0.00000 0.03190 0.03008 2.17350 A6 2.07730 -0.01551 0.00000 0.01859 0.01718 2.09448 A7 1.50514 0.03224 0.00000 0.03036 0.03341 1.53855 A8 2.09789 -0.00591 0.00000 -0.02236 -0.02154 2.07635 A9 2.06134 -0.00165 0.00000 0.02883 0.02762 2.08896 A10 1.82318 -0.03663 0.00000 -0.02492 -0.02553 1.79765 A11 1.83767 0.00507 0.00000 -0.02540 -0.02737 1.81030 A12 2.00862 0.00714 0.00000 0.00399 0.00378 2.01240 A13 1.44950 0.02791 0.00000 0.07747 0.09023 1.53973 A14 1.79622 0.00588 0.00000 0.00228 -0.00495 1.79126 A15 1.95560 -0.03400 0.00000 -0.08799 -0.08998 1.86562 A16 2.12347 -0.00472 0.00000 -0.00469 -0.00640 2.11706 A17 2.02600 -0.00328 0.00000 -0.00199 -0.00292 2.02307 A18 2.00071 0.00729 0.00000 0.01092 0.01139 2.01210 A19 2.18174 0.03440 0.00000 -0.12811 -0.13346 2.04829 A20 2.08434 -0.01928 0.00000 0.06746 0.06388 2.14822 A21 2.01648 -0.01576 0.00000 0.05529 0.05218 2.06866 A22 2.06799 -0.00608 0.00000 0.00179 0.00114 2.06913 A23 2.10932 -0.00264 0.00000 -0.00540 -0.00753 2.10179 A24 1.99453 0.00821 0.00000 0.01270 0.01328 2.00781 A25 1.57054 0.03021 0.00000 0.04203 0.04427 1.61481 A26 1.82129 -0.03677 0.00000 -0.02203 -0.02189 1.79940 A27 1.81573 0.00619 0.00000 -0.02369 -0.02594 1.78979 A28 1.38338 0.02942 0.00000 0.06843 0.08190 1.46528 A29 1.96122 -0.03406 0.00000 -0.09054 -0.09347 1.86775 A30 1.81372 0.00464 0.00000 0.00446 -0.00232 1.81141 D1 0.20090 0.02472 0.00000 0.07281 0.07257 0.27347 D2 -3.10967 0.00020 0.00000 -0.03639 -0.03625 3.13727 D3 2.77796 0.02663 0.00000 0.07781 0.07670 2.85466 D4 -0.53261 0.00211 0.00000 -0.03140 -0.03212 -0.56473 D5 1.64583 -0.04863 0.00000 -0.07524 -0.07400 1.57183 D6 -0.17897 -0.02448 0.00000 -0.06222 -0.06169 -0.24066 D7 -2.79887 -0.02572 0.00000 -0.08559 -0.08403 -2.88290 D8 -1.33341 -0.02454 0.00000 0.02792 0.02758 -1.30582 D9 3.12498 -0.00039 0.00000 0.04095 0.03989 -3.11831 D10 0.50508 -0.00163 0.00000 0.01758 0.01756 0.52263 D11 -0.11518 0.00372 0.00000 0.03711 0.03403 -0.08115 D12 1.99619 0.00427 0.00000 0.04734 0.04698 2.04317 D13 -2.12878 -0.00169 0.00000 0.01404 0.01286 -2.11592 D14 1.98343 0.00328 0.00000 0.02000 0.01812 2.00155 D15 -2.18839 0.00383 0.00000 0.03024 0.03106 -2.15732 D16 -0.03017 -0.00214 0.00000 -0.00307 -0.00305 -0.03322 D17 -2.17694 -0.00379 0.00000 0.00062 -0.00118 -2.17812 D18 -0.06557 -0.00324 0.00000 0.01085 0.01176 -0.05381 D19 2.09265 -0.00920 0.00000 -0.02245 -0.02236 2.07030 D20 -1.84594 0.04651 0.00000 0.18172 0.17654 -1.66941 D21 1.25602 0.02562 0.00000 0.01239 0.01006 1.26608 D22 2.67592 0.02270 0.00000 0.13217 0.12762 2.80354 D23 -0.50531 0.00181 0.00000 -0.03716 -0.03885 -0.54416 D24 0.09458 0.02175 0.00000 0.12052 0.12002 0.21460 D25 -3.08665 0.00085 0.00000 -0.04882 -0.04645 -3.13310 D26 -0.07344 -0.02145 0.00000 -0.11040 -0.10937 -0.18281 D27 -2.69768 -0.02268 0.00000 -0.13371 -0.12827 -2.82595 D28 3.10641 -0.00116 0.00000 0.05261 0.04880 -3.12798 D29 0.48217 -0.00239 0.00000 0.02929 0.02989 0.51206 D30 -1.65418 0.05057 0.00000 0.07953 0.07878 -1.57540 D31 1.31843 0.02605 0.00000 -0.02967 -0.03004 1.28839 D32 0.05097 -0.00195 0.00000 -0.06150 -0.05935 -0.00838 D33 2.08509 0.00244 0.00000 -0.03399 -0.03312 2.05197 D34 -2.03284 -0.00408 0.00000 -0.06773 -0.06802 -2.10085 D35 -2.02471 -0.00196 0.00000 -0.03853 -0.03711 -2.06181 D36 0.00941 0.00243 0.00000 -0.01102 -0.01087 -0.00147 D37 2.17467 -0.00409 0.00000 -0.04477 -0.04577 2.12890 D38 2.14141 0.00452 0.00000 -0.02001 -0.01875 2.12266 D39 -2.10766 0.00891 0.00000 0.00750 0.00748 -2.10018 D40 0.05760 0.00239 0.00000 -0.02625 -0.02742 0.03019 D41 1.84195 -0.04521 0.00000 -0.17864 -0.17292 1.66903 D42 -1.26139 -0.02491 0.00000 -0.01563 -0.01475 -1.27614 Item Value Threshold Converged? Maximum Force 0.061225 0.000450 NO RMS Force 0.022399 0.000300 NO Maximum Displacement 0.308265 0.001800 NO RMS Displacement 0.084207 0.001200 NO Predicted change in Energy=-3.730677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721487 -0.217130 -1.028168 2 6 0 1.950557 -0.833030 -0.012935 3 6 0 1.086312 0.049753 0.645676 4 6 0 -0.531030 -0.471407 -0.937243 5 6 0 0.432208 -1.249271 -1.601307 6 6 0 1.121233 -0.653582 -2.650491 7 1 0 2.761563 0.857668 -1.008208 8 1 0 3.595670 -0.705494 -1.424479 9 1 0 0.776967 0.298414 -3.017667 10 1 0 1.645075 -1.257814 -3.371633 11 1 0 0.784455 -2.195215 -1.226019 12 1 0 1.815576 -1.899700 0.091394 13 1 0 1.222558 1.108173 0.512838 14 1 0 0.634288 -0.242744 1.578745 15 1 0 -1.304281 -0.926551 -0.342663 16 1 0 -0.805209 0.451561 -1.420162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415756 0.000000 3 C 2.355160 1.399998 0.000000 4 C 3.263708 2.672711 2.322290 0.000000 5 C 2.575772 2.236417 2.676611 1.404949 0.000000 6 C 2.320180 2.770682 3.370552 2.387128 1.389384 7 H 1.075730 2.122913 2.488881 3.551428 3.196381 8 H 1.076920 2.171433 3.339584 4.161952 3.214724 9 H 2.829319 3.418463 3.684780 2.575197 2.126091 10 H 2.780919 3.399207 4.261539 3.358589 2.145967 11 H 2.775619 2.164928 2.938408 2.187557 1.076906 12 H 2.214754 1.080227 2.153932 2.933373 2.280790 13 H 2.525454 2.138852 1.075389 2.769995 3.263710 14 H 3.339618 2.148126 1.077264 2.782166 3.341655 15 H 4.144877 3.272833 2.764944 1.076382 2.168808 16 H 3.610872 3.350329 2.829662 1.077152 2.111124 6 7 8 9 10 6 C 0.000000 7 H 2.769775 0.000000 8 H 2.761999 1.820025 0.000000 9 H 1.076862 2.879116 3.389862 0.000000 10 H 1.076825 3.362675 2.810923 1.816796 0.000000 11 H 2.125834 3.643692 3.187725 3.070544 2.494603 12 H 3.090770 3.115621 2.625402 3.946729 3.526137 13 H 3.622251 2.178273 3.560091 3.649483 4.567880 14 H 4.276955 3.525412 4.243027 4.630357 5.153474 15 H 3.359122 4.489708 5.022819 3.603855 4.240648 16 H 2.538943 3.613377 4.550443 2.253610 3.568486 11 12 13 14 15 11 H 0.000000 12 H 1.698858 0.000000 13 H 3.758714 3.094606 0.000000 14 H 3.420730 2.520547 1.818569 0.000000 15 H 2.598585 3.296807 3.355130 2.813796 0.000000 16 H 3.093565 3.831677 2.877406 3.398184 1.819140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.804666 -1.399481 -0.223139 2 6 0 1.133827 -0.243953 0.525710 3 6 0 1.421470 0.873038 -0.267753 4 6 0 -0.832910 1.423306 -0.178265 5 6 0 -1.053240 0.223216 0.518241 6 6 0 -1.456713 -0.880440 -0.223070 7 1 0 1.059873 -1.377171 -1.267919 8 1 0 0.821224 -2.373222 0.236547 9 1 0 -1.746187 -0.732957 -1.249758 10 1 0 -1.914011 -1.725839 0.262449 11 1 0 -0.751684 0.073324 1.541141 12 1 0 0.935596 -0.120744 1.580420 13 1 0 1.594860 0.733743 -1.319891 14 1 0 1.910563 1.727051 0.170365 15 1 0 -0.823698 2.371678 0.330758 16 1 0 -1.189143 1.450022 -1.194453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5755884 3.7829960 2.4897391 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 229.7007252793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.518427455 A.U. after 15 cycles Convg = 0.7917D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003806931 -0.032607615 0.027012958 2 6 0.052392429 0.077520956 0.035921522 3 6 0.011164992 -0.033310875 0.000979506 4 6 0.016450949 -0.027385255 -0.011049936 5 6 -0.070143605 0.025637777 -0.065962217 6 6 -0.005570275 -0.019495083 0.015106937 7 1 -0.001532226 -0.002533702 -0.004804745 8 1 -0.007721969 -0.002304192 -0.007988978 9 1 0.003639940 -0.000404864 0.003035455 10 1 0.009091332 0.002674750 0.007736081 11 1 -0.020525229 0.001082944 -0.014991903 12 1 0.018752408 0.012942129 0.011385831 13 1 -0.002695122 -0.002744954 -0.002303295 14 1 -0.009251036 -0.001159023 -0.007308822 15 1 0.008316263 0.001508859 0.007654253 16 1 0.001438079 0.000578148 0.005577349 ------------------------------------------------------------------- Cartesian Forces: Max 0.077520956 RMS 0.023607383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040101111 RMS 0.017845671 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21390 -0.03438 -0.01756 0.00368 0.01426 Eigenvalues --- 0.01704 0.02279 0.02392 0.02423 0.02618 Eigenvalues --- 0.02823 0.02972 0.02992 0.03262 0.03359 Eigenvalues --- 0.05792 0.05876 0.06080 0.06106 0.06197 Eigenvalues --- 0.07242 0.07415 0.07807 0.12613 0.13228 Eigenvalues --- 0.13948 0.17232 0.30646 0.35915 0.36364 Eigenvalues --- 0.37915 0.38111 0.38225 0.38288 0.38545 Eigenvalues --- 0.38714 0.38861 0.38907 0.38948 0.41300 Eigenvalues --- 0.46187 0.692181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R9 R12 R1 1 0.55105 -0.55007 0.22994 -0.22904 -0.22888 R4 A13 D22 D3 A28 1 0.22717 0.10879 -0.10747 0.10732 -0.10700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06742 -0.22888 0.00040 -0.21390 2 R2 0.00342 0.00365 0.00604 -0.03438 3 R3 0.00411 0.00189 0.02382 -0.01756 4 R4 -0.06383 0.22717 -0.02128 0.00368 5 R5 -0.00001 0.00062 0.00148 0.01426 6 R6 0.56019 -0.55007 0.00290 0.01704 7 R7 -0.00340 -0.00384 -0.00001 0.02279 8 R8 -0.00410 -0.00186 -0.01478 0.02392 9 R9 -0.06603 0.22994 -0.00040 0.02423 10 R10 -0.00410 -0.00194 0.00009 0.02618 11 R11 -0.00340 -0.00366 -0.00062 0.02823 12 R12 0.06239 -0.22904 0.02448 0.02972 13 R13 0.00000 -0.00061 -0.00475 0.02992 14 R14 0.00342 0.00384 0.00145 0.03262 15 R15 0.00411 0.00187 -0.00397 0.03359 16 R16 -0.55978 0.55105 -0.00005 0.05792 17 A1 -0.03387 0.03561 -0.00111 0.05876 18 A2 -0.04489 0.03326 -0.00054 0.06080 19 A3 -0.02005 -0.00530 0.00115 0.06106 20 A4 0.00129 -0.00343 -0.00791 0.06197 21 A5 -0.01487 0.01187 -0.00046 0.07242 22 A6 0.01392 -0.00913 0.00045 0.07415 23 A7 -0.10435 0.10539 -0.00368 0.07807 24 A8 0.02737 -0.02882 0.00018 0.12613 25 A9 0.03948 -0.03348 0.00096 0.13228 26 A10 -0.02384 0.02145 -0.00451 0.13948 27 A11 -0.04662 -0.01636 -0.00098 0.17232 28 A12 0.01848 0.00724 -0.00109 0.30646 29 A13 -0.10927 0.10879 0.00521 0.35915 30 A14 -0.04130 -0.02120 0.03046 0.36364 31 A15 -0.02753 0.02782 -0.00330 0.37915 32 A16 0.03914 -0.03138 -0.00113 0.38111 33 A17 0.03555 -0.03782 -0.00004 0.38225 34 A18 0.02170 0.00626 0.00052 0.38288 35 A19 -0.00044 0.00099 -0.00431 0.38545 36 A20 0.01443 -0.00849 0.00031 0.38714 37 A21 -0.01412 0.00785 -0.00268 0.38861 38 A22 -0.02931 0.03132 -0.00007 0.38907 39 A23 -0.03425 0.03173 -0.00228 0.38948 40 A24 -0.02076 -0.00773 -0.00233 0.41300 41 A25 0.10959 -0.10559 -0.00850 0.46187 42 A26 0.02705 -0.02882 0.15786 0.69218 43 A27 0.04344 0.01897 0.000001000.00000 44 A28 0.10307 -0.10700 0.000001000.00000 45 A29 0.02524 -0.02205 0.000001000.00000 46 A30 0.04459 0.01842 0.000001000.00000 47 D1 0.01366 -0.01066 0.000001000.00000 48 D2 0.01756 -0.01520 0.000001000.00000 49 D3 -0.17847 0.10732 0.000001000.00000 50 D4 -0.17457 0.10277 0.000001000.00000 51 D5 -0.06630 0.06455 0.000001000.00000 52 D6 0.01690 -0.01633 0.000001000.00000 53 D7 -0.17626 0.10296 0.000001000.00000 54 D8 -0.06505 0.06523 0.000001000.00000 55 D9 0.01814 -0.01565 0.000001000.00000 56 D10 -0.17501 0.10363 0.000001000.00000 57 D11 -0.00019 -0.00191 0.000001000.00000 58 D12 0.00923 -0.00982 0.000001000.00000 59 D13 0.00106 -0.00065 0.000001000.00000 60 D14 0.00007 -0.00363 0.000001000.00000 61 D15 0.00948 -0.01154 0.000001000.00000 62 D16 0.00131 -0.00237 0.000001000.00000 63 D17 -0.00865 0.00665 0.000001000.00000 64 D18 0.00076 -0.00125 0.000001000.00000 65 D19 -0.00741 0.00792 0.000001000.00000 66 D20 0.06730 -0.06879 0.000001000.00000 67 D21 0.06474 -0.06584 0.000001000.00000 68 D22 0.17886 -0.10747 0.000001000.00000 69 D23 0.17630 -0.10451 0.000001000.00000 70 D24 -0.01378 0.01208 0.000001000.00000 71 D25 -0.01634 0.01504 0.000001000.00000 72 D26 -0.01598 0.01649 0.000001000.00000 73 D27 0.17720 -0.10431 0.000001000.00000 74 D28 -0.01694 0.01562 0.000001000.00000 75 D29 0.17623 -0.10517 0.000001000.00000 76 D30 -0.06807 0.07066 0.000001000.00000 77 D31 -0.06418 0.06611 0.000001000.00000 78 D32 -0.00156 0.00236 0.000001000.00000 79 D33 -0.00122 0.00313 0.000001000.00000 80 D34 0.00998 -0.00689 0.000001000.00000 81 D35 -0.00226 0.00041 0.000001000.00000 82 D36 -0.00193 0.00118 0.000001000.00000 83 D37 0.00928 -0.00884 0.000001000.00000 84 D38 -0.00820 0.01000 0.000001000.00000 85 D39 -0.00787 0.01077 0.000001000.00000 86 D40 0.00334 0.00075 0.000001000.00000 87 D41 0.06663 -0.06450 0.000001000.00000 88 D42 0.06567 -0.06537 0.000001000.00000 RFO step: Lambda0=7.367737367D-07 Lambda=-6.51288673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.08434151 RMS(Int)= 0.00411217 Iteration 2 RMS(Cart)= 0.00461449 RMS(Int)= 0.00168856 Iteration 3 RMS(Cart)= 0.00001630 RMS(Int)= 0.00168852 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67539 -0.03332 0.00000 -0.02918 -0.02752 2.64787 R2 2.03283 -0.00268 0.00000 -0.00435 -0.00435 2.02848 R3 2.03508 -0.00228 0.00000 -0.00147 -0.00147 2.03361 R4 2.64561 -0.02855 0.00000 0.02741 0.02811 2.67372 R5 2.04133 -0.01402 0.00000 0.00520 0.00520 2.04654 R6 4.38849 0.03946 0.00000 -0.06613 -0.06510 4.32340 R7 2.03219 -0.00276 0.00000 -0.00376 -0.00376 2.02843 R8 2.03573 -0.00213 0.00000 -0.00308 -0.00308 2.03265 R9 2.65497 -0.03202 0.00000 -0.05018 -0.05092 2.60405 R10 2.03407 -0.00238 0.00000 -0.00208 -0.00208 2.03198 R11 2.03552 -0.00237 0.00000 -0.00169 -0.00169 2.03383 R12 2.62556 -0.02614 0.00000 0.01035 0.00865 2.63420 R13 2.03506 -0.01289 0.00000 -0.00273 -0.00273 2.03233 R14 2.03498 -0.00256 0.00000 -0.00134 -0.00134 2.03363 R15 2.03490 -0.00226 0.00000 -0.00381 -0.00381 2.03109 R16 4.38451 0.04010 0.00000 -0.06920 -0.07021 4.31430 A1 2.02822 -0.00041 0.00000 0.04561 0.04507 2.07329 A2 2.10440 -0.00313 0.00000 -0.01641 -0.01693 2.08747 A3 2.01493 0.00384 0.00000 0.00077 -0.00024 2.01469 A4 1.98143 0.03698 0.00000 -0.04274 -0.04541 1.93601 A5 2.17350 -0.02291 0.00000 -0.05595 -0.05489 2.11861 A6 2.09448 -0.01822 0.00000 0.07216 0.06853 2.16301 A7 1.53855 0.02685 0.00000 0.14386 0.14548 1.68403 A8 2.07635 -0.00485 0.00000 -0.03717 -0.03557 2.04078 A9 2.08896 -0.00041 0.00000 0.01794 0.01991 2.10888 A10 1.79765 -0.02789 0.00000 -0.07727 -0.07540 1.72225 A11 1.81030 0.00131 0.00000 -0.05367 -0.05888 1.75142 A12 2.01240 0.00480 0.00000 0.01229 0.00870 2.02109 A13 1.53973 0.02330 0.00000 -0.04630 -0.04648 1.49325 A14 1.79126 0.00413 0.00000 0.00094 0.00042 1.79169 A15 1.86562 -0.02827 0.00000 -0.01420 -0.01287 1.85275 A16 2.11706 -0.00463 0.00000 -0.00686 -0.00863 2.10843 A17 2.02307 -0.00014 0.00000 0.04067 0.04097 2.06404 A18 2.01210 0.00463 0.00000 -0.00165 -0.00219 2.00990 A19 2.04829 0.03768 0.00000 0.01730 0.01879 2.06708 A20 2.14822 -0.02301 0.00000 -0.07817 -0.07921 2.06901 A21 2.06866 -0.01758 0.00000 0.05228 0.05087 2.11953 A22 2.06913 -0.00463 0.00000 -0.04455 -0.04393 2.02520 A23 2.10179 -0.00175 0.00000 0.02803 0.02915 2.13094 A24 2.00781 0.00578 0.00000 0.01207 0.01094 2.01875 A25 1.61481 0.02285 0.00000 0.02271 0.02661 1.64143 A26 1.79940 -0.02876 0.00000 -0.07854 -0.08048 1.71891 A27 1.78979 0.00431 0.00000 0.00011 -0.00044 1.78934 A28 1.46528 0.02724 0.00000 0.07671 0.07507 1.54035 A29 1.86775 -0.02780 0.00000 -0.01584 -0.01496 1.85279 A30 1.81141 0.00113 0.00000 -0.05085 -0.05075 1.76066 D1 0.27347 0.01889 0.00000 0.05641 0.05445 0.32793 D2 3.13727 0.00033 0.00000 -0.03826 -0.03494 3.10233 D3 2.85466 0.02072 0.00000 0.11394 0.11122 2.96588 D4 -0.56473 0.00216 0.00000 0.01927 0.02183 -0.54290 D5 1.57183 -0.03662 0.00000 -0.10278 -0.10307 1.46876 D6 -0.24066 -0.01921 0.00000 -0.09113 -0.09148 -0.33214 D7 -2.88290 -0.01954 0.00000 -0.07918 -0.07858 -2.96148 D8 -1.30582 -0.01762 0.00000 0.00860 0.01132 -1.29451 D9 -3.11831 -0.00020 0.00000 0.02024 0.02290 -3.09541 D10 0.52263 -0.00054 0.00000 0.03220 0.03581 0.55844 D11 -0.08115 0.00417 0.00000 0.03230 0.03476 -0.04638 D12 2.04317 0.00552 0.00000 0.01402 0.01526 2.05843 D13 -2.11592 0.00008 0.00000 0.00620 0.00726 -2.10866 D14 2.00155 0.00321 0.00000 0.02232 0.02172 2.02327 D15 -2.15732 0.00456 0.00000 0.00404 0.00222 -2.15510 D16 -0.03322 -0.00088 0.00000 -0.00377 -0.00578 -0.03900 D17 -2.17812 -0.00263 0.00000 -0.01858 -0.01555 -2.19367 D18 -0.05381 -0.00128 0.00000 -0.03686 -0.03505 -0.08886 D19 2.07030 -0.00672 0.00000 -0.04468 -0.04306 2.02724 D20 -1.66941 0.03856 0.00000 0.04344 0.04257 -1.62684 D21 1.26608 0.02046 0.00000 0.00172 0.00236 1.26844 D22 2.80354 0.01984 0.00000 0.07176 0.07092 2.87446 D23 -0.54416 0.00174 0.00000 0.03005 0.03071 -0.51345 D24 0.21460 0.01858 0.00000 0.00945 0.00802 0.22262 D25 -3.13310 0.00048 0.00000 -0.03227 -0.03218 3.11790 D26 -0.18281 -0.01879 0.00000 -0.04364 -0.04402 -0.22682 D27 -2.82595 -0.01906 0.00000 -0.03672 -0.03784 -2.86379 D28 -3.12798 -0.00048 0.00000 0.01185 0.01332 -3.11466 D29 0.51206 -0.00075 0.00000 0.01877 0.01950 0.53156 D30 -1.57540 0.03948 0.00000 0.12476 0.12332 -1.45209 D31 1.28839 0.02092 0.00000 0.03009 0.03392 1.32231 D32 -0.00838 0.00030 0.00000 0.08862 0.08716 0.07879 D33 2.05197 0.00216 0.00000 0.06359 0.06255 2.11452 D34 -2.10085 -0.00398 0.00000 0.04368 0.04383 -2.05702 D35 -2.06181 -0.00087 0.00000 0.04813 0.04768 -2.01413 D36 -0.00147 0.00099 0.00000 0.02310 0.02307 0.02160 D37 2.12890 -0.00514 0.00000 0.00319 0.00435 2.13324 D38 2.12266 0.00450 0.00000 0.07814 0.07730 2.19996 D39 -2.10018 0.00636 0.00000 0.05310 0.05269 -2.04749 D40 0.03019 0.00023 0.00000 0.03319 0.03396 0.06415 D41 1.66903 -0.03609 0.00000 -0.02267 -0.02564 1.64340 D42 -1.27614 -0.01778 0.00000 0.03282 0.03170 -1.24444 Item Value Threshold Converged? Maximum Force 0.040101 0.000450 NO RMS Force 0.017846 0.000300 NO Maximum Displacement 0.398490 0.001800 NO RMS Displacement 0.083920 0.001200 NO Predicted change in Energy=-2.830139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738984 -0.207208 -1.021780 2 6 0 2.051426 -0.862317 0.008484 3 6 0 1.074853 -0.014841 0.582897 4 6 0 -0.568846 -0.437458 -0.951337 5 6 0 0.370025 -1.225518 -1.580926 6 6 0 1.143584 -0.657070 -2.591665 7 1 0 2.706083 0.864835 -1.065170 8 1 0 3.618117 -0.660153 -1.446096 9 1 0 0.810219 0.296876 -2.961745 10 1 0 1.705145 -1.255313 -3.285904 11 1 0 0.637420 -2.165033 -1.131009 12 1 0 2.026448 -1.943165 0.071652 13 1 0 1.186391 1.039382 0.414512 14 1 0 0.568461 -0.293012 1.490187 15 1 0 -1.344165 -0.878185 -0.350615 16 1 0 -0.816715 0.511811 -1.393809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401194 0.000000 3 C 2.319768 1.414871 0.000000 4 C 3.316581 2.822691 2.287843 0.000000 5 C 2.638478 2.342061 2.577722 1.378005 0.000000 6 C 2.283028 2.761717 3.239603 2.381454 1.393959 7 H 1.073425 2.136437 2.480094 3.526199 3.176908 8 H 1.076140 2.147369 3.316841 4.221971 3.299685 9 H 2.781672 3.421489 3.568149 2.546136 2.101931 10 H 2.700667 3.335768 4.111406 3.360078 2.165729 11 H 2.874296 2.234933 2.784268 2.114681 1.075460 12 H 2.171830 1.082981 2.210280 3.170049 2.447401 13 H 2.455090 2.128287 1.073397 2.669730 3.126979 14 H 3.320920 2.172266 1.075634 2.697289 3.215693 15 H 4.191989 3.414563 2.732847 1.075279 2.138399 16 H 3.646695 3.475757 2.786173 1.076259 2.112268 6 7 8 9 10 6 C 0.000000 7 H 2.662289 0.000000 8 H 2.726839 1.817278 0.000000 9 H 1.076152 2.741145 3.331274 0.000000 10 H 1.074808 3.229328 2.720032 1.820786 0.000000 11 H 2.159554 3.669305 3.353878 3.072857 2.571226 12 H 3.086544 3.104695 2.546192 3.962133 3.442319 13 H 3.452084 2.128236 3.501939 3.477346 4.384953 14 H 4.138215 3.527023 4.249348 4.497346 5.002911 15 H 3.355606 4.466902 5.086438 3.583314 4.249286 16 H 2.577579 3.555662 4.587370 2.269699 3.614212 11 12 13 14 15 11 H 0.000000 12 H 1.850680 0.000000 13 H 3.599762 3.117505 0.000000 14 H 3.221783 2.619346 1.820491 0.000000 15 H 2.488307 3.559989 3.265914 2.718293 0.000000 16 H 3.057625 4.032129 2.749689 3.299073 1.816190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.317281 0.949934 -0.268642 2 6 0 -1.236316 -0.204628 0.521154 3 6 0 -0.869709 -1.326230 -0.259532 4 6 0 1.388405 -0.966297 -0.184742 5 6 0 1.075282 0.171855 0.526218 6 6 0 0.924727 1.369540 -0.170923 7 1 0 -1.412200 0.842944 -1.332496 8 1 0 -1.741063 1.848424 0.145123 9 1 0 1.273830 1.370666 -1.188876 10 1 0 0.931174 2.323346 0.324480 11 1 0 0.733983 0.066513 1.540630 12 1 0 -1.103704 -0.145705 1.594369 13 1 0 -1.011257 -1.247150 -1.320612 14 1 0 -0.920388 -2.320922 0.146680 15 1 0 1.750757 -1.846143 0.316055 16 1 0 1.708222 -0.857007 -1.206557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6054706 3.7850354 2.5022974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0944271181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.541436260 A.U. after 15 cycles Convg = 0.5391D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004612919 -0.032611503 0.008442693 2 6 0.018103804 0.073589409 0.020909679 3 6 0.014946994 -0.037617982 0.008662519 4 6 0.007427485 -0.013790154 0.002024304 5 6 -0.042967611 0.016887214 -0.057507957 6 6 -0.004152077 -0.016360971 0.017532336 7 1 -0.000743467 -0.001917641 -0.001238349 8 1 -0.005318738 -0.000723673 -0.007810345 9 1 0.004942508 0.000327243 -0.000295377 10 1 0.005090323 0.000158742 0.006582517 11 1 -0.011440051 -0.001146257 -0.015991945 12 1 0.010163822 0.013732078 0.012456625 13 1 -0.003301142 -0.001269928 0.000306493 14 1 -0.005772359 -0.001299425 -0.005090626 15 1 0.006686162 0.001744847 0.007577443 16 1 0.001721427 0.000298000 0.003439990 ------------------------------------------------------------------- Cartesian Forces: Max 0.073589409 RMS 0.018567619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036512250 RMS 0.013426801 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21383 -0.02519 -0.00190 0.00986 0.01683 Eigenvalues --- 0.02235 0.02275 0.02394 0.02598 0.02695 Eigenvalues --- 0.02812 0.02853 0.02966 0.03306 0.05228 Eigenvalues --- 0.05777 0.06018 0.06066 0.06111 0.06892 Eigenvalues --- 0.07236 0.07579 0.08016 0.12165 0.13184 Eigenvalues --- 0.14053 0.17756 0.30534 0.35933 0.36292 Eigenvalues --- 0.38072 0.38224 0.38247 0.38290 0.38540 Eigenvalues --- 0.38714 0.38860 0.38906 0.39077 0.41307 Eigenvalues --- 0.46546 0.691201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R4 1 0.55662 -0.54981 -0.23251 0.22896 0.22822 R1 A28 D22 D7 D29 1 -0.22611 -0.11012 -0.10717 0.10655 -0.10590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06544 -0.22611 -0.00180 -0.21383 2 R2 0.00343 0.00377 0.00873 -0.02519 3 R3 0.00412 0.00187 -0.02980 -0.00190 4 R4 -0.06817 0.22822 0.00854 0.00986 5 R5 -0.00002 0.00027 0.00298 0.01683 6 R6 0.56044 -0.54981 0.01614 0.02235 7 R7 -0.00339 -0.00373 0.00039 0.02275 8 R8 -0.00410 -0.00182 -0.00040 0.02394 9 R9 -0.06201 0.22896 0.00024 0.02598 10 R10 -0.00410 -0.00192 0.00725 0.02695 11 R11 -0.00340 -0.00366 -0.00517 0.02812 12 R12 0.06513 -0.23251 -0.01180 0.02853 13 R13 0.00000 -0.00047 0.00088 0.02966 14 R14 0.00342 0.00381 0.00216 0.03306 15 R15 0.00412 0.00195 -0.00497 0.05228 16 R16 -0.55986 0.55662 0.00007 0.05777 17 A1 -0.02673 0.02741 -0.00121 0.06018 18 A2 -0.04467 0.03289 0.00007 0.06066 19 A3 -0.01547 -0.00613 0.00261 0.06111 20 A4 -0.00120 0.00076 0.00639 0.06892 21 A5 -0.01359 0.01277 0.00174 0.07236 22 A6 0.01471 -0.01267 0.00159 0.07579 23 A7 -0.10971 0.10166 0.00584 0.08016 24 A8 0.02954 -0.02919 0.00000 0.12165 25 A9 0.04540 -0.03437 0.00044 0.13184 26 A10 -0.02554 0.02592 -0.00527 0.14053 27 A11 -0.04355 -0.01446 0.00644 0.17756 28 A12 0.01476 0.00678 0.00008 0.30534 29 A13 -0.10263 0.10331 0.00537 0.35933 30 A14 -0.04380 -0.01757 0.02314 0.36292 31 A15 -0.02631 0.02550 0.00146 0.38072 32 A16 0.03348 -0.02829 0.00037 0.38224 33 A17 0.02987 -0.03370 -0.00418 0.38247 34 A18 0.01945 0.00756 0.00188 0.38290 35 A19 0.00138 0.00020 -0.00333 0.38540 36 A20 0.01420 -0.00557 0.00078 0.38714 37 A21 -0.01531 0.00572 -0.00189 0.38860 38 A22 -0.03306 0.03582 0.00010 0.38906 39 A23 -0.03514 0.02889 0.00354 0.39077 40 A24 -0.01893 -0.00794 -0.00437 0.41307 41 A25 0.10475 -0.09871 0.00191 0.46546 42 A26 0.02477 -0.02407 0.11623 0.69120 43 A27 0.04725 0.01387 0.000001000.00000 44 A28 0.10670 -0.11012 0.000001000.00000 45 A29 0.02856 -0.02510 0.000001000.00000 46 A30 0.04061 0.02142 0.000001000.00000 47 D1 0.01606 -0.01444 0.000001000.00000 48 D2 0.01944 -0.01526 0.000001000.00000 49 D3 -0.17698 0.10146 0.000001000.00000 50 D4 -0.17360 0.10064 0.000001000.00000 51 D5 -0.06721 0.06740 0.000001000.00000 52 D6 0.01525 -0.01117 0.000001000.00000 53 D7 -0.17805 0.10655 0.000001000.00000 54 D8 -0.06347 0.06177 0.000001000.00000 55 D9 0.01899 -0.01680 0.000001000.00000 56 D10 -0.17431 0.10092 0.000001000.00000 57 D11 -0.00121 -0.00316 0.000001000.00000 58 D12 0.00922 -0.01071 0.000001000.00000 59 D13 -0.00116 0.00065 0.000001000.00000 60 D14 -0.00197 -0.00384 0.000001000.00000 61 D15 0.00846 -0.01140 0.000001000.00000 62 D16 -0.00192 -0.00004 0.000001000.00000 63 D17 -0.00569 0.00687 0.000001000.00000 64 D18 0.00473 -0.00068 0.000001000.00000 65 D19 -0.00564 0.01068 0.000001000.00000 66 D20 0.06722 -0.06774 0.000001000.00000 67 D21 0.06619 -0.06534 0.000001000.00000 68 D22 0.17751 -0.10717 0.000001000.00000 69 D23 0.17649 -0.10477 0.000001000.00000 70 D24 -0.01564 0.01428 0.000001000.00000 71 D25 -0.01666 0.01667 0.000001000.00000 72 D26 -0.01342 0.01558 0.000001000.00000 73 D27 0.18046 -0.10512 0.000001000.00000 74 D28 -0.01679 0.01480 0.000001000.00000 75 D29 0.17708 -0.10590 0.000001000.00000 76 D30 -0.06796 0.06515 0.000001000.00000 77 D31 -0.06459 0.06433 0.000001000.00000 78 D32 -0.00208 0.00007 0.000001000.00000 79 D33 -0.00056 0.00077 0.000001000.00000 80 D34 0.00813 -0.00836 0.000001000.00000 81 D35 -0.00113 -0.00298 0.000001000.00000 82 D36 0.00039 -0.00228 0.000001000.00000 83 D37 0.00907 -0.01141 0.000001000.00000 84 D38 -0.00667 0.00755 0.000001000.00000 85 D39 -0.00515 0.00826 0.000001000.00000 86 D40 0.00353 -0.00087 0.000001000.00000 87 D41 0.06817 -0.06352 0.000001000.00000 88 D42 0.06480 -0.06430 0.000001000.00000 RFO step: Lambda0=1.522393464D-05 Lambda=-5.02524668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.06799963 RMS(Int)= 0.00355445 Iteration 2 RMS(Cart)= 0.00368829 RMS(Int)= 0.00179347 Iteration 3 RMS(Cart)= 0.00002459 RMS(Int)= 0.00179339 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00179339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64787 -0.01639 0.00000 -0.02965 -0.03133 2.61655 R2 2.02848 -0.00184 0.00000 0.00018 0.00018 2.02866 R3 2.03361 -0.00096 0.00000 -0.00316 -0.00316 2.03046 R4 2.67372 -0.02640 0.00000 -0.03041 -0.03208 2.64164 R5 2.04654 -0.01321 0.00000 -0.00794 -0.00794 2.03859 R6 4.32340 0.02627 0.00000 -0.10781 -0.10818 4.21521 R7 2.02843 -0.00164 0.00000 0.00049 0.00049 2.02891 R8 2.03265 -0.00124 0.00000 -0.00334 -0.00334 2.02931 R9 2.60405 -0.01063 0.00000 0.01898 0.02058 2.62464 R10 2.03198 -0.00130 0.00000 -0.00138 -0.00138 2.03060 R11 2.03383 -0.00155 0.00000 -0.00514 -0.00514 2.02869 R12 2.63420 -0.02006 0.00000 0.00672 0.00846 2.64266 R13 2.03233 -0.00853 0.00000 0.01137 0.01137 2.04370 R14 2.03363 -0.00114 0.00000 -0.00425 -0.00425 2.02938 R15 2.03109 -0.00168 0.00000 -0.00137 -0.00137 2.02972 R16 4.31430 0.02402 0.00000 -0.09881 -0.09844 4.21586 A1 2.07329 -0.00371 0.00000 -0.00309 -0.00214 2.07115 A2 2.08747 0.00192 0.00000 0.03399 0.03208 2.11955 A3 2.01469 0.00209 0.00000 -0.00509 -0.00565 2.00904 A4 1.93601 0.03651 0.00000 0.07627 0.07905 2.01507 A5 2.11861 -0.01864 0.00000 -0.05008 -0.05151 2.06710 A6 2.16301 -0.02141 0.00000 -0.03294 -0.03409 2.12892 A7 1.68403 0.01421 0.00000 -0.00759 -0.00855 1.67548 A8 2.04078 -0.00014 0.00000 -0.01128 -0.01009 2.03069 A9 2.10888 -0.00078 0.00000 0.03408 0.03274 2.14161 A10 1.72225 -0.02045 0.00000 0.00625 0.00614 1.72840 A11 1.75142 0.00439 0.00000 -0.03234 -0.03111 1.72031 A12 2.02109 0.00136 0.00000 -0.00586 -0.00621 2.01488 A13 1.49325 0.01981 0.00000 0.10018 0.10449 1.59774 A14 1.79169 0.00026 0.00000 -0.03469 -0.03725 1.75443 A15 1.85275 -0.02096 0.00000 -0.10442 -0.10678 1.74597 A16 2.10843 -0.00221 0.00000 -0.01517 -0.01406 2.09437 A17 2.06404 -0.00167 0.00000 0.02065 0.02246 2.08650 A18 2.00990 0.00400 0.00000 0.01279 0.00892 2.01882 A19 2.06708 0.03356 0.00000 -0.04515 -0.05034 2.01674 A20 2.06901 -0.01566 0.00000 0.00176 0.00037 2.06938 A21 2.11953 -0.02031 0.00000 0.01336 0.01145 2.13099 A22 2.02520 0.00225 0.00000 0.02047 0.02261 2.04782 A23 2.13094 -0.00535 0.00000 -0.01659 -0.01598 2.11496 A24 2.01875 0.00287 0.00000 0.00701 0.00365 2.02240 A25 1.64143 0.01664 0.00000 -0.02206 -0.02265 1.61878 A26 1.71891 -0.01861 0.00000 0.00687 0.00709 1.72600 A27 1.78934 0.00058 0.00000 -0.03738 -0.03642 1.75293 A28 1.54035 0.01761 0.00000 0.10922 0.11404 1.65438 A29 1.85279 -0.02208 0.00000 -0.10418 -0.10643 1.74637 A30 1.76066 0.00379 0.00000 -0.02912 -0.03212 1.72853 D1 0.32793 0.01351 0.00000 0.00031 0.00039 0.32832 D2 3.10233 0.00037 0.00000 -0.02248 -0.02277 3.07956 D3 2.96588 0.01475 0.00000 0.05484 0.05565 3.02153 D4 -0.54290 0.00161 0.00000 0.03206 0.03249 -0.51041 D5 1.46876 -0.02933 0.00000 -0.01202 -0.01255 1.45622 D6 -0.33214 -0.01365 0.00000 -0.01237 -0.01262 -0.34476 D7 -2.96148 -0.01498 0.00000 -0.04587 -0.04670 -3.00818 D8 -1.29451 -0.01696 0.00000 0.01486 0.01461 -1.27989 D9 -3.09541 -0.00128 0.00000 0.01452 0.01454 -3.08087 D10 0.55844 -0.00262 0.00000 -0.01899 -0.01955 0.53890 D11 -0.04638 0.00218 0.00000 0.07597 0.07266 0.02627 D12 2.05843 0.00419 0.00000 0.08047 0.07816 2.13659 D13 -2.10866 -0.00035 0.00000 0.03266 0.03387 -2.07479 D14 2.02327 0.00104 0.00000 0.06385 0.06150 2.08477 D15 -2.15510 0.00304 0.00000 0.06835 0.06700 -2.08810 D16 -0.03900 -0.00150 0.00000 0.02054 0.02270 -0.01630 D17 -2.19367 -0.00227 0.00000 0.05069 0.04841 -2.14526 D18 -0.08886 -0.00026 0.00000 0.05519 0.05391 -0.03495 D19 2.02724 -0.00480 0.00000 0.00739 0.00962 2.03686 D20 -1.62684 0.02700 0.00000 0.15392 0.15132 -1.47553 D21 1.26844 0.01351 0.00000 0.02419 0.02362 1.29207 D22 2.87446 0.01505 0.00000 0.13566 0.13393 3.00839 D23 -0.51345 0.00157 0.00000 0.00593 0.00624 -0.50720 D24 0.22262 0.01367 0.00000 0.09042 0.09005 0.31267 D25 3.11790 0.00018 0.00000 -0.03931 -0.03764 3.08026 D26 -0.22682 -0.01413 0.00000 -0.10137 -0.10167 -0.32849 D27 -2.86379 -0.01461 0.00000 -0.12760 -0.12614 -2.98993 D28 -3.11466 -0.00123 0.00000 0.03432 0.03303 -3.08163 D29 0.53156 -0.00171 0.00000 0.00809 0.00855 0.54011 D30 -1.45209 0.02613 0.00000 0.00568 0.00555 -1.44654 D31 1.32231 0.01300 0.00000 -0.01711 -0.01760 1.30471 D32 0.07879 -0.00690 0.00000 -0.05803 -0.05468 0.02410 D33 2.11452 -0.00156 0.00000 -0.01446 -0.01577 2.09875 D34 -2.05702 -0.00543 0.00000 -0.06133 -0.05936 -2.11639 D35 -2.01413 -0.00353 0.00000 -0.05133 -0.04884 -2.06297 D36 0.02160 0.00181 0.00000 -0.00775 -0.00992 0.01168 D37 2.13324 -0.00206 0.00000 -0.05462 -0.05352 2.07972 D38 2.19996 0.00029 0.00000 -0.03733 -0.03480 2.16516 D39 -2.04749 0.00563 0.00000 0.00624 0.00411 -2.04338 D40 0.06415 0.00176 0.00000 -0.04063 -0.03948 0.02467 D41 1.64340 -0.02974 0.00000 -0.16072 -0.15810 1.48530 D42 -1.24444 -0.01684 0.00000 -0.02503 -0.02340 -1.26784 Item Value Threshold Converged? Maximum Force 0.036512 0.000450 NO RMS Force 0.013427 0.000300 NO Maximum Displacement 0.205435 0.001800 NO RMS Displacement 0.069195 0.001200 NO Predicted change in Energy=-2.465589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738818 -0.188441 -1.046802 2 6 0 2.039091 -0.791709 -0.015487 3 6 0 1.046209 -0.006088 0.577051 4 6 0 -0.535618 -0.453280 -0.930728 5 6 0 0.314834 -1.302953 -1.626302 6 6 0 1.164692 -0.683612 -2.548139 7 1 0 2.715124 0.881715 -1.128323 8 1 0 3.592409 -0.661193 -1.496665 9 1 0 0.900585 0.304384 -2.875822 10 1 0 1.759039 -1.260911 -3.231609 11 1 0 0.535163 -2.273745 -1.203672 12 1 0 2.017373 -1.869345 0.029080 13 1 0 1.125645 1.054271 0.428516 14 1 0 0.515941 -0.309823 1.460083 15 1 0 -1.301512 -0.860737 -0.296660 16 1 0 -0.720363 0.535097 -1.306842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384616 0.000000 3 C 2.352675 1.397896 0.000000 4 C 3.287179 2.753421 2.230595 0.000000 5 C 2.730138 2.414365 2.659235 1.388898 0.000000 6 C 2.230937 2.681527 3.199983 2.357992 1.398437 7 H 1.073518 2.120324 2.545933 3.519741 3.283618 8 H 1.074471 2.150284 3.348521 4.171824 3.342328 9 H 2.639562 3.267894 3.469861 2.533797 2.118475 10 H 2.623650 3.262211 4.072910 3.348399 2.159747 11 H 3.037959 2.422811 2.928209 2.129592 1.081479 12 H 2.122132 1.078777 2.171442 3.073148 2.441256 13 H 2.514603 2.106932 1.073655 2.622985 3.230511 14 H 3.352669 2.174742 1.073864 2.615785 3.248465 15 H 4.164008 3.353125 2.646808 1.074550 2.139177 16 H 3.543595 3.323040 2.638695 1.073537 2.133569 6 7 8 9 10 6 C 0.000000 7 H 2.621062 0.000000 8 H 2.645734 1.812697 0.000000 9 H 1.073901 2.584495 3.174953 0.000000 10 H 1.074083 3.150993 2.594405 1.820351 0.000000 11 H 2.175413 3.835992 3.468850 3.094570 2.576088 12 H 2.962278 3.065089 2.503651 3.796152 3.327014 13 H 3.447063 2.231584 3.568482 3.395826 4.376960 14 H 4.077554 3.599447 4.281410 4.396052 4.945891 15 H 3.344054 4.456587 5.042846 3.585919 4.259230 16 H 2.565054 3.457540 4.479637 2.267686 3.616325 11 12 13 14 15 11 H 0.000000 12 H 1.969813 0.000000 13 H 3.753452 3.082574 0.000000 14 H 3.309524 2.595029 1.815661 0.000000 15 H 2.488501 3.484020 3.175568 2.587043 0.000000 16 H 3.078406 3.880880 2.586263 3.146143 1.818394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.402444 0.849613 -0.232293 2 6 0 -1.181750 -0.294910 0.515052 3 6 0 -0.748372 -1.410180 -0.207768 4 6 0 1.410828 -0.850687 -0.227227 5 6 0 1.160571 0.290421 0.523958 6 6 0 0.755640 1.414323 -0.203024 7 1 0 -1.534665 0.754305 -1.293366 8 1 0 -1.839557 1.728598 0.204521 9 1 0 0.962200 1.420596 -1.256854 10 1 0 0.671570 2.377945 0.263900 11 1 0 0.943536 0.178708 1.577530 12 1 0 -0.991508 -0.189712 1.571698 13 1 0 -0.935851 -1.395248 -1.264823 14 1 0 -0.656781 -2.386111 0.230815 15 1 0 1.842264 -1.717164 0.239398 16 1 0 1.571959 -0.763392 -1.285007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887057 3.8552021 2.5245774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7641053170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.562610580 A.U. after 14 cycles Convg = 0.9104D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001560776 -0.017297136 0.001594215 2 6 0.017262485 0.045714129 0.021328923 3 6 0.007982815 -0.021555597 -0.000241576 4 6 0.008354143 -0.022389692 0.006494539 5 6 -0.028123227 0.034122344 -0.039828818 6 6 -0.003638227 -0.025433400 0.011567708 7 1 0.000236564 -0.000014001 -0.000464568 8 1 -0.004018771 -0.002475344 -0.003328353 9 1 0.001845468 -0.000192611 -0.000753068 10 1 0.003480551 0.000534524 0.003428206 11 1 -0.009759602 0.002215585 -0.015903418 12 1 0.008416092 0.008029434 0.013295734 13 1 -0.002687079 0.000628488 0.001384249 14 1 -0.001542805 -0.003350225 -0.003106187 15 1 0.003357687 0.002000310 0.004683543 16 1 0.000394683 -0.000536808 -0.000151128 ------------------------------------------------------------------- Cartesian Forces: Max 0.045714129 RMS 0.014010013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025259035 RMS 0.010217071 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21378 -0.01008 0.00597 0.01011 0.01733 Eigenvalues --- 0.02273 0.02282 0.02394 0.02592 0.02705 Eigenvalues --- 0.02811 0.02935 0.03076 0.04065 0.05252 Eigenvalues --- 0.05762 0.06007 0.06069 0.06234 0.07046 Eigenvalues --- 0.07175 0.07615 0.08175 0.11905 0.12916 Eigenvalues --- 0.14310 0.17696 0.30448 0.35952 0.36221 Eigenvalues --- 0.38072 0.38223 0.38247 0.38291 0.38541 Eigenvalues --- 0.38715 0.38868 0.38905 0.39078 0.41377 Eigenvalues --- 0.46435 0.695361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R4 R9 1 0.55940 -0.55452 -0.23243 0.22868 0.22862 R1 D7 A28 D27 D22 1 -0.22644 0.10607 -0.10602 -0.10489 -0.10454 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06396 -0.22644 -0.00023 -0.21378 2 R2 0.00341 0.00380 0.01587 -0.01008 3 R3 0.00411 0.00185 0.01659 0.00597 4 R4 -0.06715 0.22868 0.01019 0.01011 5 R5 0.00000 0.00025 0.00154 0.01733 6 R6 0.56181 -0.55452 0.00060 0.02273 7 R7 -0.00341 -0.00369 -0.01057 0.02282 8 R8 -0.00411 -0.00184 -0.00252 0.02394 9 R9 -0.06330 0.22862 0.00108 0.02592 10 R10 -0.00411 -0.00191 -0.00203 0.02705 11 R11 -0.00341 -0.00368 0.00052 0.02811 12 R12 0.06655 -0.23243 -0.00096 0.02935 13 R13 0.00000 -0.00044 0.01077 0.03076 14 R14 0.00341 0.00378 0.01365 0.04065 15 R15 0.00411 0.00195 -0.00541 0.05252 16 R16 -0.56169 0.55940 -0.00002 0.05762 17 A1 -0.02455 0.02500 -0.00074 0.06007 18 A2 -0.03847 0.02977 0.00080 0.06069 19 A3 -0.01250 -0.00789 0.00263 0.06234 20 A4 -0.00120 0.00072 0.00549 0.07046 21 A5 -0.01349 0.01190 0.00104 0.07175 22 A6 0.01438 -0.01177 0.00176 0.07615 23 A7 -0.10802 0.09927 -0.00576 0.08175 24 A8 0.02879 -0.02796 0.00023 0.11905 25 A9 0.04087 -0.03167 0.00063 0.12916 26 A10 -0.02581 0.02496 0.00000 0.14310 27 A11 -0.04186 -0.01372 0.00213 0.17696 28 A12 0.01254 0.00803 0.00117 0.30448 29 A13 -0.10281 0.10045 0.00344 0.35952 30 A14 -0.04727 -0.01347 0.01660 0.36221 31 A15 -0.02342 0.02279 0.00095 0.38072 32 A16 0.03655 -0.02713 0.00066 0.38223 33 A17 0.02555 -0.03001 -0.00310 0.38247 34 A18 0.01356 0.00843 0.00037 0.38291 35 A19 0.00124 0.00004 -0.00118 0.38541 36 A20 0.01374 -0.00537 -0.00019 0.38715 37 A21 -0.01463 0.00544 -0.00017 0.38868 38 A22 -0.02997 0.03321 0.00009 0.38905 39 A23 -0.03948 0.02836 0.00255 0.39078 40 A24 -0.01382 -0.00807 0.00172 0.41377 41 A25 0.10287 -0.09565 0.00125 0.46435 42 A26 0.02393 -0.02253 0.08777 0.69536 43 A27 0.04582 0.01228 0.000001000.00000 44 A28 0.10777 -0.10602 0.000001000.00000 45 A29 0.02541 -0.02411 0.000001000.00000 46 A30 0.04369 0.01700 0.000001000.00000 47 D1 0.01696 -0.01551 0.000001000.00000 48 D2 0.01962 -0.01615 0.000001000.00000 49 D3 -0.17785 0.10152 0.000001000.00000 50 D4 -0.17519 0.10088 0.000001000.00000 51 D5 -0.06550 0.06299 0.000001000.00000 52 D6 0.01504 -0.01210 0.000001000.00000 53 D7 -0.17988 0.10607 0.000001000.00000 54 D8 -0.06129 0.05773 0.000001000.00000 55 D9 0.01925 -0.01736 0.000001000.00000 56 D10 -0.17566 0.10081 0.000001000.00000 57 D11 -0.00024 -0.00396 0.000001000.00000 58 D12 0.00665 -0.01039 0.000001000.00000 59 D13 -0.00054 0.00151 0.000001000.00000 60 D14 -0.00121 -0.00438 0.000001000.00000 61 D15 0.00568 -0.01080 0.000001000.00000 62 D16 -0.00150 0.00109 0.000001000.00000 63 D17 -0.00547 0.00678 0.000001000.00000 64 D18 0.00142 0.00035 0.000001000.00000 65 D19 -0.00577 0.01225 0.000001000.00000 66 D20 0.06642 -0.06446 0.000001000.00000 67 D21 0.06399 -0.06288 0.000001000.00000 68 D22 0.17720 -0.10454 0.000001000.00000 69 D23 0.17478 -0.10295 0.000001000.00000 70 D24 -0.01713 0.01629 0.000001000.00000 71 D25 -0.01955 0.01788 0.000001000.00000 72 D26 -0.01504 0.01557 0.000001000.00000 73 D27 0.17943 -0.10489 0.000001000.00000 74 D28 -0.01933 0.01651 0.000001000.00000 75 D29 0.17514 -0.10395 0.000001000.00000 76 D30 -0.06507 0.06072 0.000001000.00000 77 D31 -0.06240 0.06009 0.000001000.00000 78 D32 0.00006 -0.00257 0.000001000.00000 79 D33 0.00081 0.00073 0.000001000.00000 80 D34 0.00589 -0.00956 0.000001000.00000 81 D35 0.00040 -0.00506 0.000001000.00000 82 D36 0.00114 -0.00177 0.000001000.00000 83 D37 0.00622 -0.01205 0.000001000.00000 84 D38 -0.00593 0.00642 0.000001000.00000 85 D39 -0.00519 0.00972 0.000001000.00000 86 D40 -0.00011 -0.00057 0.000001000.00000 87 D41 0.06727 -0.06359 0.000001000.00000 88 D42 0.06298 -0.06265 0.000001000.00000 RFO step: Lambda0=2.374709022D-07 Lambda=-3.67153080D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.06986644 RMS(Int)= 0.00265347 Iteration 2 RMS(Cart)= 0.00305016 RMS(Int)= 0.00116768 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00116767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61655 -0.00774 0.00000 0.03282 0.03393 2.65047 R2 2.02866 0.00002 0.00000 -0.00088 -0.00088 2.02778 R3 2.03046 -0.00071 0.00000 -0.00137 -0.00137 2.02908 R4 2.64164 -0.01712 0.00000 -0.01102 -0.01013 2.63152 R5 2.03859 -0.00764 0.00000 0.00563 0.00563 2.04422 R6 4.21521 0.01973 0.00000 -0.13689 -0.13744 4.07778 R7 2.02891 0.00023 0.00000 -0.00098 -0.00098 2.02793 R8 2.02931 -0.00084 0.00000 -0.00004 -0.00004 2.02927 R9 2.62464 -0.01218 0.00000 0.01049 0.00944 2.63407 R10 2.03060 -0.00039 0.00000 -0.00163 -0.00163 2.02897 R11 2.02869 -0.00051 0.00000 0.00049 0.00049 2.02918 R12 2.64266 -0.01887 0.00000 -0.02944 -0.03043 2.61223 R13 2.04370 -0.01019 0.00000 -0.00138 -0.00138 2.04232 R14 2.02938 -0.00040 0.00000 0.00015 0.00015 2.02952 R15 2.02972 -0.00054 0.00000 -0.00042 -0.00042 2.02931 R16 4.21586 0.01993 0.00000 -0.13723 -0.13667 4.07919 A1 2.07115 -0.00176 0.00000 -0.02068 -0.01941 2.05174 A2 2.11955 -0.00102 0.00000 0.01560 0.01702 2.13657 A3 2.00904 0.00210 0.00000 0.00140 -0.00143 2.00761 A4 2.01507 0.02257 0.00000 -0.03003 -0.03275 1.98232 A5 2.06710 -0.00989 0.00000 0.03747 0.03486 2.10196 A6 2.12892 -0.01522 0.00000 -0.04488 -0.04463 2.08430 A7 1.67548 0.00933 0.00000 0.03908 0.04076 1.71624 A8 2.03069 0.00279 0.00000 0.03403 0.03391 2.06460 A9 2.14161 -0.00423 0.00000 -0.01216 -0.01184 2.12977 A10 1.72840 -0.01592 0.00000 -0.06849 -0.06942 1.65898 A11 1.72031 0.00633 0.00000 -0.00501 -0.00551 1.71479 A12 2.01488 0.00105 0.00000 -0.00765 -0.00855 2.00633 A13 1.59774 0.01529 0.00000 0.06404 0.06277 1.66052 A14 1.75443 0.00101 0.00000 -0.04872 -0.04808 1.70635 A15 1.74597 -0.01521 0.00000 -0.01603 -0.01606 1.72991 A16 2.09437 0.00080 0.00000 0.02091 0.02123 2.11560 A17 2.08650 -0.00337 0.00000 -0.02315 -0.02223 2.06427 A18 2.01882 0.00188 0.00000 0.00192 0.00097 2.01979 A19 2.01674 0.02526 0.00000 0.02816 0.02923 2.04597 A20 2.06938 -0.01139 0.00000 0.01782 0.01665 2.08604 A21 2.13099 -0.01640 0.00000 -0.06441 -0.06546 2.06552 A22 2.04782 0.00114 0.00000 0.03039 0.03090 2.07871 A23 2.11496 -0.00226 0.00000 -0.00580 -0.00660 2.10836 A24 2.02240 0.00094 0.00000 -0.00562 -0.00608 2.01632 A25 1.61878 0.01417 0.00000 0.12199 0.12321 1.74199 A26 1.72600 -0.01474 0.00000 -0.06523 -0.06465 1.66135 A27 1.75293 0.00130 0.00000 -0.05305 -0.05629 1.69664 A28 1.65438 0.01032 0.00000 -0.01880 -0.02027 1.63411 A29 1.74637 -0.01627 0.00000 -0.01849 -0.01740 1.72897 A30 1.72853 0.00561 0.00000 -0.00322 -0.00292 1.72561 D1 0.32832 0.01149 0.00000 0.09672 0.09708 0.42539 D2 3.07956 0.00160 0.00000 -0.01058 -0.01166 3.06790 D3 3.02153 0.01026 0.00000 0.08747 0.08678 3.10831 D4 -0.51041 0.00037 0.00000 -0.01984 -0.02196 -0.53237 D5 1.45622 -0.02361 0.00000 -0.12159 -0.12015 1.33607 D6 -0.34476 -0.01109 0.00000 -0.07211 -0.07088 -0.41564 D7 -3.00818 -0.01061 0.00000 -0.10407 -0.10232 -3.11050 D8 -1.27989 -0.01507 0.00000 -0.03039 -0.03205 -1.31194 D9 -3.08087 -0.00255 0.00000 0.01910 0.01722 -3.06366 D10 0.53890 -0.00207 0.00000 -0.01286 -0.01423 0.52467 D11 0.02627 -0.00365 0.00000 -0.06203 -0.06001 -0.03374 D12 2.13659 0.00087 0.00000 -0.03261 -0.03214 2.10445 D13 -2.07479 -0.00152 0.00000 -0.05031 -0.04888 -2.12367 D14 2.08477 -0.00180 0.00000 -0.03160 -0.03119 2.05357 D15 -2.08810 0.00272 0.00000 -0.00217 -0.00332 -2.09142 D16 -0.01630 0.00033 0.00000 -0.01987 -0.02005 -0.03635 D17 -2.14526 -0.00310 0.00000 -0.05822 -0.05707 -2.20233 D18 -0.03495 0.00142 0.00000 -0.02879 -0.02920 -0.06414 D19 2.03686 -0.00097 0.00000 -0.04649 -0.04593 1.99093 D20 -1.47553 0.02107 0.00000 0.04033 0.04278 -1.43275 D21 1.29207 0.01078 0.00000 -0.02384 -0.02278 1.26929 D22 3.00839 0.01061 0.00000 0.05539 0.05643 3.06482 D23 -0.50720 0.00032 0.00000 -0.00878 -0.00913 -0.51633 D24 0.31267 0.01188 0.00000 0.05577 0.05646 0.36912 D25 3.08026 0.00159 0.00000 -0.00841 -0.00910 3.07116 D26 -0.32849 -0.01146 0.00000 -0.03231 -0.03150 -0.36000 D27 -2.98993 -0.01135 0.00000 -0.07465 -0.07459 -3.06452 D28 -3.08163 -0.00240 0.00000 0.01411 0.01431 -3.06733 D29 0.54011 -0.00230 0.00000 -0.02823 -0.02877 0.51134 D30 -1.44654 0.02070 0.00000 0.10585 0.10617 -1.34036 D31 1.30471 0.01080 0.00000 -0.00146 -0.00256 1.30215 D32 0.02410 -0.00163 0.00000 -0.01579 -0.01730 0.00681 D33 2.09875 -0.00104 0.00000 0.00738 0.00663 2.10538 D34 -2.11639 -0.00294 0.00000 -0.00459 -0.00524 -2.12162 D35 -2.06297 -0.00064 0.00000 -0.01053 -0.00980 -2.07277 D36 0.01168 -0.00005 0.00000 0.01264 0.01412 0.02580 D37 2.07972 -0.00195 0.00000 0.00067 0.00226 2.08199 D38 2.16516 0.00108 0.00000 0.02146 0.01923 2.18440 D39 -2.04338 0.00167 0.00000 0.04463 0.04315 -2.00022 D40 0.02467 -0.00023 0.00000 0.03266 0.03129 0.05596 D41 1.48530 -0.02415 0.00000 -0.05738 -0.05686 1.42844 D42 -1.26784 -0.01510 0.00000 -0.01097 -0.01105 -1.27889 Item Value Threshold Converged? Maximum Force 0.025259 0.000450 NO RMS Force 0.010217 0.000300 NO Maximum Displacement 0.288983 0.001800 NO RMS Displacement 0.069732 0.001200 NO Predicted change in Energy=-1.594464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676266 -0.234417 -1.069248 2 6 0 2.053435 -0.795118 0.055430 3 6 0 1.029732 -0.007483 0.575840 4 6 0 -0.484989 -0.450999 -0.895655 5 6 0 0.330178 -1.275455 -1.669419 6 6 0 1.181710 -0.659780 -2.567577 7 1 0 2.627871 0.831411 -1.183758 8 1 0 3.502781 -0.707506 -1.565220 9 1 0 0.969439 0.344157 -2.884563 10 1 0 1.783360 -1.240380 -3.241446 11 1 0 0.592337 -2.258571 -1.305038 12 1 0 2.014584 -1.868742 0.182003 13 1 0 1.048307 1.046998 0.377486 14 1 0 0.480772 -0.293842 1.453212 15 1 0 -1.219200 -0.862069 -0.228756 16 1 0 -0.679151 0.545427 -1.245615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402571 0.000000 3 C 2.338565 1.392538 0.000000 4 C 3.173417 2.732504 2.157866 0.000000 5 C 2.635923 2.485044 2.671763 1.393892 0.000000 6 C 2.158615 2.767379 3.213978 2.369978 1.382334 7 H 1.073054 2.123949 2.520709 3.378976 3.155018 8 H 1.073745 2.175956 3.345166 4.051719 3.224722 9 H 2.558002 3.334150 3.478746 2.589091 2.123292 10 H 2.554934 3.337752 4.081625 3.357271 2.141083 11 H 2.914712 2.475353 2.965874 2.143721 1.080749 12 H 2.162052 1.081757 2.142271 3.069073 2.572349 13 H 2.526918 2.123062 1.073135 2.493167 3.177942 14 H 3.344627 2.162947 1.073844 2.544518 3.276747 15 H 4.034232 3.285633 2.536807 1.073684 2.155684 16 H 3.449360 3.310107 2.558064 1.073795 2.124610 6 7 8 9 10 6 C 0.000000 7 H 2.495994 0.000000 8 H 2.528709 1.810868 0.000000 9 H 1.073978 2.424985 3.043761 0.000000 10 H 1.073862 3.039670 2.459694 1.816753 0.000000 11 H 2.120730 3.702174 3.308198 3.067784 2.490968 12 H 3.116963 3.087434 2.572156 3.923402 3.488310 13 H 3.406505 2.231364 3.588430 3.337839 4.343854 14 H 4.097800 3.581877 4.291222 4.411591 4.963113 15 H 3.357882 4.310436 4.909901 3.646702 4.270221 16 H 2.581261 3.319942 4.377276 2.333348 3.638188 11 12 13 14 15 11 H 0.000000 12 H 2.094288 0.000000 13 H 3.737055 3.077896 0.000000 14 H 3.388296 2.539461 1.810286 0.000000 15 H 2.527898 3.411667 3.025501 2.458008 0.000000 16 H 3.079386 3.888768 2.422837 3.055071 1.818433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.782288 -1.360117 -0.227556 2 6 0 1.260382 -0.259771 0.498990 3 6 0 1.295177 0.921490 -0.237607 4 6 0 -0.812075 1.383419 -0.187618 5 6 0 -1.173839 0.239695 0.522283 6 6 0 -1.332580 -0.928666 -0.199231 7 1 0 0.873770 -1.327019 -1.296190 8 1 0 0.724278 -2.346344 0.193063 9 1 0 -1.507356 -0.869553 -1.257242 10 1 0 -1.678403 -1.826634 0.277466 11 1 0 -0.929306 0.165107 1.572358 12 1 0 1.130506 -0.213335 1.571918 13 1 0 1.351480 0.852581 -1.307047 14 1 0 1.664299 1.840624 0.177221 15 1 0 -0.739685 2.339088 0.296380 16 1 0 -1.005698 1.409189 -1.243497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803058 3.9609334 2.5592647 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 231.8156983929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.574170791 A.U. after 15 cycles Convg = 0.3553D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196214 -0.020622688 0.009618645 2 6 0.012342640 0.041898601 -0.002787059 3 6 -0.000098764 -0.017526070 0.003831588 4 6 0.009235596 -0.020609014 0.001788242 5 6 -0.029052564 0.025637363 -0.021702888 6 6 0.004049311 -0.014870913 0.007230582 7 1 0.002379174 0.000539069 0.000704927 8 1 -0.000859885 -0.002043526 0.001322018 9 1 -0.000914577 -0.000622576 -0.001052433 10 1 0.001836414 0.000150491 0.001950120 11 1 -0.012730664 0.001267946 -0.010734117 12 1 0.011252237 0.009098617 0.008252708 13 1 0.001466731 0.000631185 0.002330404 14 1 0.000011081 -0.002037700 -0.000957364 15 1 0.001436138 -0.000589244 0.000554999 16 1 -0.001549081 -0.000301541 -0.000350373 ------------------------------------------------------------------- Cartesian Forces: Max 0.041898601 RMS 0.011300363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020259088 RMS 0.008138426 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21365 0.00352 0.00936 0.01115 0.01800 Eigenvalues --- 0.02256 0.02268 0.02406 0.02626 0.02762 Eigenvalues --- 0.02800 0.02902 0.03870 0.04453 0.05550 Eigenvalues --- 0.05740 0.06042 0.06208 0.06686 0.06976 Eigenvalues --- 0.07125 0.07898 0.09008 0.11468 0.13201 Eigenvalues --- 0.14352 0.17180 0.30282 0.35952 0.36147 Eigenvalues --- 0.38080 0.38223 0.38285 0.38521 0.38550 Eigenvalues --- 0.38714 0.38868 0.38903 0.39571 0.41376 Eigenvalues --- 0.46282 0.696391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R9 R12 R1 1 0.56220 -0.55910 0.23063 -0.23059 -0.22792 R4 D22 D29 D7 D27 1 0.22654 -0.10480 -0.10282 0.10282 -0.10281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06687 -0.22792 0.00018 -0.21365 2 R2 0.00341 0.00377 -0.00901 0.00352 3 R3 0.00411 0.00184 -0.00136 0.00936 4 R4 -0.06541 0.22654 -0.01286 0.01115 5 R5 0.00000 0.00034 0.00017 0.01800 6 R6 0.56318 -0.55910 0.00742 0.02256 7 R7 -0.00341 -0.00371 0.00241 0.02268 8 R8 -0.00411 -0.00183 0.00020 0.02406 9 R9 -0.06513 0.23063 -0.00059 0.02626 10 R10 -0.00411 -0.00192 0.00136 0.02762 11 R11 -0.00341 -0.00366 0.00001 0.02800 12 R12 0.06361 -0.23059 -0.00022 0.02902 13 R13 0.00000 -0.00045 0.00268 0.03870 14 R14 0.00341 0.00379 -0.01481 0.04453 15 R15 0.00411 0.00194 0.00049 0.05550 16 R16 -0.56317 0.56220 0.00000 0.05740 17 A1 -0.02601 0.02617 0.00032 0.06042 18 A2 -0.04276 0.02987 0.00120 0.06208 19 A3 -0.00907 -0.00807 0.00494 0.06686 20 A4 0.00054 -0.00054 0.00333 0.06976 21 A5 -0.01301 0.01136 0.00111 0.07125 22 A6 0.01267 -0.01057 -0.00226 0.07898 23 A7 -0.10446 0.09306 -0.00511 0.09008 24 A8 0.02400 -0.02368 -0.00085 0.11468 25 A9 0.04210 -0.03139 -0.00454 0.13201 26 A10 -0.02315 0.02228 -0.00337 0.14352 27 A11 -0.04544 -0.00838 0.00213 0.17180 28 A12 0.00913 0.00849 0.00055 0.30282 29 A13 -0.10539 0.10061 0.00449 0.35952 30 A14 -0.04497 -0.01327 0.01234 0.36147 31 A15 -0.02415 0.02339 -0.00028 0.38080 32 A16 0.03650 -0.02546 -0.00002 0.38223 33 A17 0.02814 -0.03198 -0.00010 0.38285 34 A18 0.01155 0.00876 -0.00269 0.38521 35 A19 -0.00046 0.00112 -0.00208 0.38550 36 A20 0.01402 -0.00477 0.00042 0.38714 37 A21 -0.01373 0.00416 0.00018 0.38868 38 A22 -0.02614 0.02966 -0.00001 0.38903 39 A23 -0.03600 0.02635 0.00683 0.39571 40 A24 -0.01179 -0.00887 -0.00189 0.41376 41 A25 0.10680 -0.09512 0.00210 0.46282 42 A26 0.02363 -0.02322 0.07032 0.69639 43 A27 0.04378 0.01076 0.000001000.00000 44 A28 0.10288 -0.09949 0.000001000.00000 45 A29 0.02360 -0.02182 0.000001000.00000 46 A30 0.04659 0.01236 0.000001000.00000 47 D1 0.01632 -0.01431 0.000001000.00000 48 D2 0.02071 -0.01713 0.000001000.00000 49 D3 -0.17866 0.10244 0.000001000.00000 50 D4 -0.17427 0.09962 0.000001000.00000 51 D5 -0.06383 0.05914 0.000001000.00000 52 D6 0.01711 -0.01431 0.000001000.00000 53 D7 -0.17771 0.10282 0.000001000.00000 54 D8 -0.06020 0.05513 0.000001000.00000 55 D9 0.02073 -0.01832 0.000001000.00000 56 D10 -0.17409 0.09881 0.000001000.00000 57 D11 -0.00074 -0.00326 0.000001000.00000 58 D12 0.00498 -0.00995 0.000001000.00000 59 D13 -0.00015 0.00139 0.000001000.00000 60 D14 -0.00046 -0.00552 0.000001000.00000 61 D15 0.00526 -0.01221 0.000001000.00000 62 D16 0.00013 -0.00087 0.000001000.00000 63 D17 -0.00356 0.00633 0.000001000.00000 64 D18 0.00216 -0.00036 0.000001000.00000 65 D19 -0.00297 0.01097 0.000001000.00000 66 D20 0.06626 -0.06194 0.000001000.00000 67 D21 0.06228 -0.05960 0.000001000.00000 68 D22 0.17905 -0.10480 0.000001000.00000 69 D23 0.17507 -0.10246 0.000001000.00000 70 D24 -0.01597 0.01582 0.000001000.00000 71 D25 -0.01995 0.01816 0.000001000.00000 72 D26 -0.01675 0.01739 0.000001000.00000 73 D27 0.17799 -0.10281 0.000001000.00000 74 D28 -0.01994 0.01738 0.000001000.00000 75 D29 0.17480 -0.10282 0.000001000.00000 76 D30 -0.06433 0.05920 0.000001000.00000 77 D31 -0.05994 0.05638 0.000001000.00000 78 D32 -0.00070 -0.00260 0.000001000.00000 79 D33 -0.00081 0.00217 0.000001000.00000 80 D34 0.00525 -0.00954 0.000001000.00000 81 D35 -0.00107 -0.00483 0.000001000.00000 82 D36 -0.00117 -0.00007 0.000001000.00000 83 D37 0.00488 -0.01178 0.000001000.00000 84 D38 -0.00333 0.00595 0.000001000.00000 85 D39 -0.00343 0.01071 0.000001000.00000 86 D40 0.00262 -0.00100 0.000001000.00000 87 D41 0.06580 -0.06045 0.000001000.00000 88 D42 0.06261 -0.06046 0.000001000.00000 RFO step: Lambda0=1.527591617D-07 Lambda=-2.16340451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.06250635 RMS(Int)= 0.00306995 Iteration 2 RMS(Cart)= 0.00387358 RMS(Int)= 0.00131899 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00131894 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65047 -0.01593 0.00000 -0.03005 -0.03160 2.61887 R2 2.02778 0.00035 0.00000 0.00458 0.00458 2.03235 R3 2.02908 -0.00037 0.00000 0.00005 0.00005 2.02913 R4 2.63152 -0.00790 0.00000 -0.00048 -0.00177 2.62975 R5 2.04422 -0.00847 0.00000 0.00013 0.00013 2.04435 R6 4.07778 0.01801 0.00000 -0.14961 -0.14979 3.92798 R7 2.02793 0.00021 0.00000 0.00459 0.00459 2.03252 R8 2.02927 -0.00024 0.00000 -0.00028 -0.00028 2.02899 R9 2.63407 -0.01469 0.00000 -0.01568 -0.01447 2.61960 R10 2.02897 -0.00041 0.00000 0.00052 0.00052 2.02949 R11 2.02918 0.00011 0.00000 0.00103 0.00103 2.03021 R12 2.61223 -0.00571 0.00000 0.01810 0.01972 2.63195 R13 2.04232 -0.00786 0.00000 0.00372 0.00372 2.04604 R14 2.02952 -0.00009 0.00000 0.00056 0.00056 2.03009 R15 2.02931 -0.00028 0.00000 -0.00017 -0.00017 2.02913 R16 4.07919 0.01865 0.00000 -0.14773 -0.14755 3.93164 A1 2.05174 0.00041 0.00000 -0.00598 -0.00485 2.04689 A2 2.13657 -0.00268 0.00000 -0.01588 -0.01695 2.11962 A3 2.00761 0.00082 0.00000 0.00155 0.00073 2.00834 A4 1.98232 0.02026 0.00000 0.03820 0.04016 2.02248 A5 2.10196 -0.01129 0.00000 -0.03916 -0.04078 2.06117 A6 2.08430 -0.01022 0.00000 -0.01918 -0.02041 2.06389 A7 1.71624 0.00776 0.00000 0.04829 0.04614 1.76238 A8 2.06460 -0.00161 0.00000 -0.02485 -0.02442 2.04018 A9 2.12977 -0.00093 0.00000 -0.00602 -0.00782 2.12195 A10 1.65898 -0.00874 0.00000 0.01771 0.01801 1.67699 A11 1.71479 0.00390 0.00000 -0.00231 -0.00028 1.71451 A12 2.00633 0.00100 0.00000 0.00307 0.00232 2.00865 A13 1.66052 0.00838 0.00000 0.08636 0.08743 1.74795 A14 1.70635 0.00636 0.00000 0.00282 0.00191 1.70826 A15 1.72991 -0.01238 0.00000 -0.06646 -0.06689 1.66302 A16 2.11560 -0.00303 0.00000 -0.01292 -0.01301 2.10259 A17 2.06427 0.00103 0.00000 0.00963 0.00969 2.07397 A18 2.01979 0.00074 0.00000 -0.00808 -0.00860 2.01119 A19 2.04597 0.01903 0.00000 -0.02420 -0.02911 2.01686 A20 2.08604 -0.01131 0.00000 -0.02411 -0.02449 2.06155 A21 2.06552 -0.00949 0.00000 0.00259 0.00131 2.06683 A22 2.07871 -0.00113 0.00000 -0.01186 -0.01122 2.06749 A23 2.10836 -0.00116 0.00000 -0.00188 -0.00182 2.10654 A24 2.01632 0.00112 0.00000 -0.00239 -0.00412 2.01219 A25 1.74199 0.00558 0.00000 0.00820 0.00514 1.74713 A26 1.66135 -0.00994 0.00000 0.01300 0.01378 1.67513 A27 1.69664 0.00697 0.00000 0.02549 0.02718 1.72382 A28 1.63411 0.01052 0.00000 0.12635 0.12756 1.76167 A29 1.72897 -0.01145 0.00000 -0.06719 -0.06710 1.66187 A30 1.72561 0.00321 0.00000 -0.02519 -0.02728 1.69834 D1 0.42539 0.00917 0.00000 0.09384 0.09392 0.51931 D2 3.06790 0.00425 0.00000 0.04922 0.04853 3.11643 D3 3.10831 0.00583 0.00000 0.04406 0.04542 -3.12946 D4 -0.53237 0.00092 0.00000 -0.00056 0.00003 -0.53234 D5 1.33607 -0.01514 0.00000 -0.06215 -0.06442 1.27166 D6 -0.41564 -0.00904 0.00000 -0.10431 -0.10474 -0.52038 D7 -3.11050 -0.00533 0.00000 -0.03369 -0.03551 3.13717 D8 -1.31194 -0.00983 0.00000 -0.01156 -0.01264 -1.32458 D9 -3.06366 -0.00372 0.00000 -0.05372 -0.05296 -3.11662 D10 0.52467 -0.00002 0.00000 0.01690 0.01627 0.54094 D11 -0.03374 0.00262 0.00000 0.04327 0.03957 0.00583 D12 2.10445 0.00257 0.00000 0.04946 0.04835 2.15280 D13 -2.12367 0.00199 0.00000 0.02592 0.02523 -2.09843 D14 2.05357 0.00049 0.00000 0.03054 0.02833 2.08190 D15 -2.09142 0.00044 0.00000 0.03674 0.03711 -2.05432 D16 -0.03635 -0.00014 0.00000 0.01319 0.01399 -0.02236 D17 -2.20233 0.00038 0.00000 0.03693 0.03444 -2.16789 D18 -0.06414 0.00033 0.00000 0.04312 0.04322 -0.02093 D19 1.99093 -0.00024 0.00000 0.01957 0.02010 2.01103 D20 -1.43275 0.01952 0.00000 0.16545 0.16379 -1.26896 D21 1.26929 0.01301 0.00000 0.05551 0.05559 1.32487 D22 3.06482 0.00727 0.00000 0.10972 0.10849 -3.10987 D23 -0.51633 0.00076 0.00000 -0.00022 0.00029 -0.51604 D24 0.36912 0.01024 0.00000 0.14024 0.13953 0.50865 D25 3.07116 0.00372 0.00000 0.03030 0.03132 3.10248 D26 -0.36000 -0.00999 0.00000 -0.14689 -0.14669 -0.50669 D27 -3.06452 -0.00721 0.00000 -0.10442 -0.10351 3.11516 D28 -3.06733 -0.00297 0.00000 -0.03148 -0.03146 -3.09878 D29 0.51134 -0.00019 0.00000 0.01099 0.01173 0.52307 D30 -1.34036 0.01744 0.00000 0.07576 0.07638 -1.26398 D31 1.30215 0.01253 0.00000 0.03114 0.03100 1.33314 D32 0.00681 0.00017 0.00000 -0.01086 -0.00791 -0.00110 D33 2.10538 -0.00056 0.00000 -0.00622 -0.00630 2.09908 D34 -2.12162 -0.00154 0.00000 -0.03284 -0.03140 -2.15302 D35 -2.07277 0.00109 0.00000 -0.00956 -0.00748 -2.08024 D36 0.02580 0.00036 0.00000 -0.00491 -0.00586 0.01994 D37 2.08199 -0.00061 0.00000 -0.03153 -0.03096 2.05102 D38 2.18440 0.00096 0.00000 -0.01771 -0.01590 2.16849 D39 -2.00022 0.00023 0.00000 -0.01306 -0.01429 -2.01451 D40 0.05596 -0.00074 0.00000 -0.03968 -0.03939 0.01658 D41 1.42844 -0.01733 0.00000 -0.15325 -0.15266 1.27578 D42 -1.27889 -0.01032 0.00000 -0.03784 -0.03742 -1.31631 Item Value Threshold Converged? Maximum Force 0.020259 0.000450 NO RMS Force 0.008138 0.000300 NO Maximum Displacement 0.279724 0.001800 NO RMS Displacement 0.062522 0.001200 NO Predicted change in Energy=-1.337180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670924 -0.222541 -1.102269 2 6 0 2.075024 -0.734788 0.039257 3 6 0 0.994520 -0.012563 0.536716 4 6 0 -0.464778 -0.461673 -0.873718 5 6 0 0.254895 -1.299308 -1.711624 6 6 0 1.208502 -0.674280 -2.511481 7 1 0 2.634887 0.843316 -1.241187 8 1 0 3.504306 -0.714129 -1.567889 9 1 0 1.040067 0.344568 -2.807531 10 1 0 1.829470 -1.247722 -3.173711 11 1 0 0.444314 -2.312517 -1.380251 12 1 0 2.082685 -1.807324 0.180512 13 1 0 0.997687 1.048949 0.363448 14 1 0 0.462836 -0.329020 1.414208 15 1 0 -1.199851 -0.863935 -0.201972 16 1 0 -0.628058 0.556598 -1.174832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385849 0.000000 3 C 2.353868 1.391603 0.000000 4 C 3.153101 2.712693 2.078599 0.000000 5 C 2.714395 2.587882 2.694028 1.386235 0.000000 6 C 2.080535 2.694585 3.126526 2.351029 1.392767 7 H 1.075476 2.107937 2.565984 3.383186 3.236744 8 H 1.073772 2.150859 3.349713 4.037231 3.304810 9 H 2.426773 3.215641 3.363570 2.579577 2.125991 10 H 2.459658 3.262908 3.998753 3.342367 2.149337 11 H 3.066442 2.676461 3.044220 2.123357 1.082718 12 H 2.122049 1.081825 2.128885 3.067857 2.679380 13 H 2.562174 2.108902 1.075565 2.439541 3.220555 14 H 3.349575 2.157379 1.073697 2.472381 3.279561 15 H 4.025522 3.286286 2.466934 1.073960 2.141234 16 H 3.390518 3.232389 2.426129 1.074340 2.124180 6 7 8 9 10 6 C 0.000000 7 H 2.439532 0.000000 8 H 2.482472 1.813355 0.000000 9 H 1.074275 2.290335 2.954662 0.000000 10 H 1.073772 2.959018 2.380854 1.814562 0.000000 11 H 2.132484 3.844116 3.457398 3.074435 2.503786 12 H 3.048740 3.058112 2.504593 3.827022 3.409999 13 H 3.358449 2.301644 3.622381 3.248547 4.298611 14 H 4.010768 3.625369 4.276886 4.313931 4.874496 15 H 3.342150 4.324337 4.900741 3.642341 4.260905 16 H 2.583534 3.276190 4.341161 2.343779 3.645619 11 12 13 14 15 11 H 0.000000 12 H 2.318504 0.000000 13 H 3.827030 3.060879 0.000000 14 H 3.426894 2.516207 1.813549 0.000000 15 H 2.487973 3.436761 2.967828 2.379644 0.000000 16 H 3.069853 3.843594 2.291673 2.945760 1.814199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.233349 -0.982272 -0.203143 2 6 0 1.273469 0.217351 0.489585 3 6 0 0.813768 1.333898 -0.202193 4 6 0 -1.234523 0.980286 -0.207990 5 6 0 -1.277608 -0.217555 0.488408 6 6 0 -0.817334 -1.333432 -0.206406 7 1 0 1.341084 -0.937908 -1.272289 8 1 0 1.556050 -1.901238 0.248909 9 1 0 -0.912691 -1.345483 -1.276373 10 1 0 -0.791309 -2.298954 0.262716 11 1 0 -1.144710 -0.188385 1.562543 12 1 0 1.142645 0.190388 1.563133 13 1 0 0.933613 1.327379 -1.271040 14 1 0 0.800315 2.308348 0.248464 15 1 0 -1.543130 1.895098 0.262402 16 1 0 -1.328589 0.961101 -1.278033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093506 4.0329405 2.5784913 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 232.8307514400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.586687851 A.U. after 15 cycles Convg = 0.3085D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004472028 -0.007853898 0.003210481 2 6 -0.001899240 0.019073202 0.001572373 3 6 0.005408434 -0.009154081 0.005601879 4 6 -0.002838411 -0.012564593 0.006070429 5 6 -0.001124518 0.022837006 -0.011665844 6 6 0.000337865 -0.016362816 0.000412874 7 1 0.002759603 -0.000395674 -0.000330619 8 1 -0.000180132 -0.000937834 0.001029224 9 1 -0.001892140 -0.001261648 -0.002606208 10 1 -0.001409536 -0.000395539 -0.001101879 11 1 -0.009593636 0.002249821 -0.010791849 12 1 0.008638110 0.007144204 0.008274863 13 1 -0.000656945 0.000068512 0.002895643 14 1 0.001440085 -0.001163264 0.000247516 15 1 -0.000926822 -0.000011821 -0.000921638 16 1 -0.002534746 -0.001271578 -0.001897245 ------------------------------------------------------------------- Cartesian Forces: Max 0.022837006 RMS 0.006761564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016248964 RMS 0.005396520 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21340 0.00612 0.00938 0.01426 0.01935 Eigenvalues --- 0.02092 0.02259 0.02557 0.02679 0.02748 Eigenvalues --- 0.02791 0.02872 0.03836 0.04791 0.05538 Eigenvalues --- 0.05687 0.06039 0.06194 0.06810 0.06956 Eigenvalues --- 0.06985 0.07956 0.09055 0.11053 0.12995 Eigenvalues --- 0.14255 0.16631 0.30051 0.35879 0.36007 Eigenvalues --- 0.38080 0.38222 0.38281 0.38516 0.38564 Eigenvalues --- 0.38714 0.38870 0.38900 0.39645 0.41356 Eigenvalues --- 0.46185 0.679021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R4 1 0.56578 -0.56545 -0.23121 0.22939 0.22691 R1 D27 D29 D7 D22 1 -0.22636 -0.10198 -0.10065 0.10062 -0.10062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 -0.22636 0.00062 -0.21340 2 R2 0.00341 0.00379 -0.00117 0.00612 3 R3 0.00411 0.00184 0.00068 0.00938 4 R4 -0.06533 0.22691 -0.00998 0.01426 5 R5 0.00000 0.00036 -0.00471 0.01935 6 R6 0.56513 -0.56545 0.00260 0.02092 7 R7 -0.00342 -0.00365 -0.00001 0.02259 8 R8 -0.00412 -0.00183 0.00108 0.02557 9 R9 -0.06460 0.22939 -0.00117 0.02679 10 R10 -0.00412 -0.00190 0.00123 0.02748 11 R11 -0.00342 -0.00365 0.00042 0.02791 12 R12 0.06542 -0.23121 0.00014 0.02872 13 R13 0.00001 -0.00040 0.00038 0.03836 14 R14 0.00341 0.00376 -0.00689 0.04791 15 R15 0.00411 0.00195 0.00040 0.05538 16 R16 -0.56571 0.56578 0.00000 0.05687 17 A1 -0.02887 0.02753 0.00002 0.06039 18 A2 -0.04574 0.03127 0.00038 0.06194 19 A3 -0.01229 -0.00602 0.00056 0.06810 20 A4 -0.00081 0.00057 0.00189 0.06956 21 A5 -0.01182 0.00967 0.00047 0.06985 22 A6 0.01233 -0.00978 -0.00034 0.07956 23 A7 -0.10532 0.09092 -0.00038 0.09055 24 A8 0.02999 -0.02793 -0.00005 0.11053 25 A9 0.04650 -0.03329 0.00095 0.12995 26 A10 -0.02446 0.02324 0.00274 0.14255 27 A11 -0.04694 -0.00450 0.00243 0.16631 28 A12 0.01236 0.00633 -0.00055 0.30051 29 A13 -0.10420 0.09634 0.00794 0.35879 30 A14 -0.04878 -0.00738 0.00594 0.36007 31 A15 -0.02226 0.02154 0.00004 0.38080 32 A16 0.04334 -0.02797 -0.00005 0.38222 33 A17 0.02759 -0.03110 -0.00008 0.38281 34 A18 0.01044 0.00749 -0.00034 0.38516 35 A19 0.00061 -0.00005 0.00187 0.38564 36 A20 0.01168 -0.00300 -0.00045 0.38714 37 A21 -0.01226 0.00285 -0.00086 0.38870 38 A22 -0.02827 0.03108 -0.00003 0.38900 39 A23 -0.04373 0.02859 -0.00326 0.39645 40 A24 -0.01024 -0.00780 0.00132 0.41356 41 A25 0.10430 -0.08932 0.01242 0.46185 42 A26 0.02399 -0.02290 0.04573 0.67902 43 A27 0.04758 0.00517 0.000001000.00000 44 A28 0.10595 -0.09699 0.000001000.00000 45 A29 0.02210 -0.02194 0.000001000.00000 46 A30 0.04767 0.00835 0.000001000.00000 47 D1 0.01636 -0.01368 0.000001000.00000 48 D2 0.01980 -0.01600 0.000001000.00000 49 D3 -0.17590 0.09934 0.000001000.00000 50 D4 -0.17246 0.09702 0.000001000.00000 51 D5 -0.06297 0.05538 0.000001000.00000 52 D6 0.01547 -0.01417 0.000001000.00000 53 D7 -0.17677 0.10062 0.000001000.00000 54 D8 -0.05857 0.05138 0.000001000.00000 55 D9 0.01987 -0.01817 0.000001000.00000 56 D10 -0.17237 0.09662 0.000001000.00000 57 D11 -0.00009 -0.00373 0.000001000.00000 58 D12 0.00149 -0.00836 0.000001000.00000 59 D13 -0.00068 0.00236 0.000001000.00000 60 D14 0.00023 -0.00554 0.000001000.00000 61 D15 0.00180 -0.01017 0.000001000.00000 62 D16 -0.00036 0.00055 0.000001000.00000 63 D17 -0.00129 0.00510 0.000001000.00000 64 D18 0.00028 0.00047 0.000001000.00000 65 D19 -0.00188 0.01120 0.000001000.00000 66 D20 0.06355 -0.05573 0.000001000.00000 67 D21 0.05958 -0.05514 0.000001000.00000 68 D22 0.17631 -0.10062 0.000001000.00000 69 D23 0.17234 -0.10003 0.000001000.00000 70 D24 -0.01700 0.01821 0.000001000.00000 71 D25 -0.02097 0.01880 0.000001000.00000 72 D26 -0.01705 0.01624 0.000001000.00000 73 D27 0.17634 -0.10198 0.000001000.00000 74 D28 -0.02095 0.01757 0.000001000.00000 75 D29 0.17244 -0.10065 0.000001000.00000 76 D30 -0.06210 0.05541 0.000001000.00000 77 D31 -0.05865 0.05309 0.000001000.00000 78 D32 -0.00036 -0.00263 0.000001000.00000 79 D33 -0.00049 0.00243 0.000001000.00000 80 D34 0.00110 -0.00828 0.000001000.00000 81 D35 0.00049 -0.00566 0.000001000.00000 82 D36 0.00036 -0.00060 0.000001000.00000 83 D37 0.00195 -0.01131 0.000001000.00000 84 D38 -0.00148 0.00469 0.000001000.00000 85 D39 -0.00161 0.00975 0.000001000.00000 86 D40 -0.00002 -0.00096 0.000001000.00000 87 D41 0.06329 -0.05768 0.000001000.00000 88 D42 0.05939 -0.05634 0.000001000.00000 RFO step: Lambda0=1.776729436D-06 Lambda=-9.95685873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04663845 RMS(Int)= 0.00188583 Iteration 2 RMS(Cart)= 0.00221999 RMS(Int)= 0.00096120 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00096120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61887 0.00015 0.00000 0.01288 0.01305 2.63192 R2 2.03235 -0.00044 0.00000 -0.00093 -0.00093 2.03143 R3 2.02913 -0.00016 0.00000 0.00014 0.00014 2.02927 R4 2.62975 -0.00431 0.00000 -0.01015 -0.01049 2.61926 R5 2.04435 -0.00594 0.00000 0.00199 0.00199 2.04635 R6 3.92798 0.01531 0.00000 -0.10112 -0.10112 3.82686 R7 2.03252 -0.00040 0.00000 -0.00086 -0.00086 2.03166 R8 2.02899 -0.00017 0.00000 0.00082 0.00082 2.02981 R9 2.61960 -0.00022 0.00000 0.02202 0.02236 2.64196 R10 2.02949 0.00006 0.00000 0.00086 0.00086 2.03035 R11 2.03021 -0.00029 0.00000 0.00265 0.00265 2.03285 R12 2.63195 -0.00631 0.00000 -0.00227 -0.00243 2.62951 R13 2.04604 -0.00709 0.00000 0.00004 0.00004 2.04608 R14 2.03009 -0.00018 0.00000 0.00294 0.00294 2.03302 R15 2.02913 0.00008 0.00000 0.00169 0.00169 2.03083 R16 3.93164 0.01545 0.00000 -0.10673 -0.10674 3.82490 A1 2.04689 0.00064 0.00000 0.01648 0.01643 2.06331 A2 2.11962 -0.00188 0.00000 -0.02308 -0.02318 2.09644 A3 2.00834 0.00000 0.00000 -0.00975 -0.00994 1.99840 A4 2.02248 0.01408 0.00000 0.03882 0.03871 2.06119 A5 2.06117 -0.00701 0.00000 -0.03369 -0.03356 2.02762 A6 2.06389 -0.00678 0.00000 -0.01355 -0.01377 2.05012 A7 1.76238 0.00240 0.00000 0.02350 0.02086 1.78324 A8 2.04018 0.00177 0.00000 0.01850 0.01845 2.05863 A9 2.12195 -0.00276 0.00000 -0.02377 -0.02365 2.09830 A10 1.67699 -0.00638 0.00000 0.00807 0.00846 1.68546 A11 1.71451 0.00595 0.00000 0.00636 0.00767 1.72218 A12 2.00865 -0.00017 0.00000 -0.01362 -0.01398 1.99468 A13 1.74795 0.00342 0.00000 0.05960 0.05815 1.80610 A14 1.70826 0.00473 0.00000 0.01011 0.01104 1.71931 A15 1.66302 -0.00463 0.00000 0.03465 0.03568 1.69870 A16 2.10259 -0.00040 0.00000 -0.00412 -0.00588 2.09671 A17 2.07397 -0.00128 0.00000 -0.03282 -0.03530 2.03866 A18 2.01119 -0.00004 0.00000 -0.01162 -0.01336 1.99784 A19 2.01686 0.01625 0.00000 0.02805 0.02601 2.04288 A20 2.06155 -0.00781 0.00000 -0.03061 -0.02975 2.03180 A21 2.06683 -0.00795 0.00000 -0.01343 -0.01292 2.05391 A22 2.06749 -0.00017 0.00000 -0.03283 -0.03535 2.03215 A23 2.10654 -0.00135 0.00000 -0.00649 -0.00833 2.09821 A24 2.01219 -0.00014 0.00000 -0.01439 -0.01710 1.99510 A25 1.74713 0.00405 0.00000 0.04306 0.04116 1.78829 A26 1.67513 -0.00585 0.00000 0.00763 0.00696 1.68209 A27 1.72382 0.00397 0.00000 -0.01750 -0.01590 1.70792 A28 1.76167 0.00183 0.00000 0.04224 0.04024 1.80191 A29 1.66187 -0.00508 0.00000 0.03850 0.03994 1.70180 A30 1.69834 0.00668 0.00000 0.03483 0.03559 1.73393 D1 0.51931 0.00508 0.00000 0.09721 0.09786 0.61717 D2 3.11643 0.00359 0.00000 0.07803 0.07796 -3.08880 D3 -3.12946 0.00242 0.00000 0.05938 0.06050 -3.06896 D4 -0.53234 0.00093 0.00000 0.04020 0.04061 -0.49174 D5 1.27166 -0.01094 0.00000 -0.08341 -0.08359 1.18806 D6 -0.52038 -0.00541 0.00000 -0.11183 -0.11188 -0.63226 D7 3.13717 -0.00297 0.00000 -0.06832 -0.06921 3.06796 D8 -1.32458 -0.00939 0.00000 -0.05769 -0.05732 -1.38190 D9 -3.11662 -0.00386 0.00000 -0.08611 -0.08560 3.08096 D10 0.54094 -0.00142 0.00000 -0.04260 -0.04294 0.49800 D11 0.00583 -0.00174 0.00000 0.00796 0.00802 0.01385 D12 2.15280 0.00023 0.00000 0.02345 0.02363 2.17643 D13 -2.09843 0.00007 0.00000 0.02023 0.01972 -2.07872 D14 2.08190 -0.00113 0.00000 0.03492 0.03502 2.11693 D15 -2.05432 0.00084 0.00000 0.05041 0.05064 -2.00368 D16 -0.02236 0.00068 0.00000 0.04719 0.04672 0.02436 D17 -2.16789 -0.00154 0.00000 0.02386 0.02400 -2.14389 D18 -0.02093 0.00043 0.00000 0.03935 0.03962 0.01869 D19 2.01103 0.00027 0.00000 0.03613 0.03570 2.04673 D20 -1.26896 0.00959 0.00000 0.08539 0.08679 -1.18217 D21 1.32487 0.00812 0.00000 0.05275 0.05369 1.37857 D22 -3.10987 0.00175 0.00000 0.03524 0.03636 -3.07351 D23 -0.51604 0.00028 0.00000 0.00259 0.00326 -0.51278 D24 0.50865 0.00579 0.00000 0.15223 0.15140 0.66005 D25 3.10248 0.00432 0.00000 0.11959 0.11831 -3.06240 D26 -0.50669 -0.00613 0.00000 -0.16867 -0.16755 -0.67424 D27 3.11516 -0.00223 0.00000 -0.04004 -0.04122 3.07394 D28 -3.09878 -0.00473 0.00000 -0.13034 -0.12872 3.05568 D29 0.52307 -0.00083 0.00000 -0.00170 -0.00240 0.52067 D30 -1.26398 0.00941 0.00000 0.05913 0.06008 -1.20390 D31 1.33314 0.00792 0.00000 0.03995 0.04018 1.37332 D32 -0.00110 0.00035 0.00000 0.00699 0.00800 0.00689 D33 2.09908 -0.00084 0.00000 -0.00729 -0.00669 2.09239 D34 -2.15302 -0.00084 0.00000 -0.00897 -0.00858 -2.16160 D35 -2.08024 0.00033 0.00000 -0.02157 -0.02113 -2.10138 D36 0.01994 -0.00086 0.00000 -0.03586 -0.03582 -0.01588 D37 2.05102 -0.00086 0.00000 -0.03754 -0.03770 2.01332 D38 2.16849 0.00088 0.00000 -0.00985 -0.00935 2.15914 D39 -2.01451 -0.00031 0.00000 -0.02413 -0.02404 -2.03854 D40 0.01658 -0.00031 0.00000 -0.02582 -0.02592 -0.00934 D41 1.27578 -0.01109 0.00000 -0.10838 -0.10909 1.16669 D42 -1.31631 -0.00969 0.00000 -0.07004 -0.07027 -1.38658 Item Value Threshold Converged? Maximum Force 0.016249 0.000450 NO RMS Force 0.005397 0.000300 NO Maximum Displacement 0.142885 0.001800 NO RMS Displacement 0.046734 0.001200 NO Predicted change in Energy=-6.194146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657768 -0.221724 -1.123280 2 6 0 2.082658 -0.683988 0.057958 3 6 0 0.972177 -0.015276 0.548674 4 6 0 -0.436480 -0.450877 -0.839458 5 6 0 0.242113 -1.270322 -1.746438 6 6 0 1.249050 -0.678714 -2.502939 7 1 0 2.663683 0.837756 -1.305106 8 1 0 3.477174 -0.754476 -1.568130 9 1 0 1.062096 0.322353 -2.849815 10 1 0 1.844966 -1.274113 -3.170243 11 1 0 0.373305 -2.305056 -1.455862 12 1 0 2.139795 -1.751385 0.231248 13 1 0 0.934459 1.052734 0.431250 14 1 0 0.460868 -0.382364 1.419055 15 1 0 -1.179585 -0.869340 -0.185970 16 1 0 -0.636616 0.558423 -1.153266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392754 0.000000 3 C 2.383121 1.386054 0.000000 4 C 3.115676 2.684353 2.025086 0.000000 5 C 2.706154 2.643339 2.715819 1.398067 0.000000 6 C 2.024051 2.693163 3.135147 2.379094 1.391479 7 H 1.074985 2.123967 2.650538 3.389455 3.240797 8 H 1.073844 2.143316 3.361887 3.992470 3.280779 9 H 2.413112 3.241823 3.416402 2.623956 2.103907 10 H 2.440948 3.290294 4.022036 3.363818 2.143915 11 H 3.109607 2.800250 3.101597 2.115109 1.082737 12 H 2.107821 1.082881 2.116168 3.078137 2.782780 13 H 2.647754 2.115162 1.075107 2.398961 3.258566 14 H 3.363873 2.138636 1.074130 2.431215 3.294946 15 H 4.002903 3.276597 2.428829 1.074413 2.148738 16 H 3.385631 3.225694 2.411213 1.075740 2.113842 6 7 8 9 10 6 C 0.000000 7 H 2.394925 0.000000 8 H 2.417466 1.807249 0.000000 9 H 1.075829 2.284041 2.938516 0.000000 10 H 1.074668 2.934114 2.345398 1.806728 0.000000 11 H 2.123273 3.891763 3.471441 3.053000 2.483491 12 H 3.069174 3.055895 2.453604 3.867140 3.447442 13 H 3.421453 2.459951 3.705256 3.363797 4.383377 14 H 4.011370 3.709736 4.261437 4.368220 4.875715 15 H 3.361986 4.351706 4.858905 3.679855 4.268212 16 H 2.628281 3.315577 4.338097 2.412391 3.685734 11 12 13 14 15 11 H 0.000000 12 H 2.504672 0.000000 13 H 3.892407 3.058745 0.000000 14 H 3.459705 2.470607 1.805424 0.000000 15 H 2.466855 3.459820 2.923099 2.346132 0.000000 16 H 3.051396 3.867888 2.285456 2.950659 1.808034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.696285 1.398427 -0.198734 2 6 0 -1.275874 0.315137 0.457256 3 6 0 -1.280713 -0.911894 -0.187350 4 6 0 0.686147 -1.393758 -0.202973 5 6 0 1.290355 -0.318664 0.455583 6 6 0 1.268656 0.912894 -0.191726 7 1 0 -0.800080 1.460647 -1.266885 8 1 0 -0.614717 2.347606 0.296794 9 1 0 1.413118 0.896274 -1.257683 10 1 0 1.662583 1.786541 0.294559 11 1 0 1.228773 -0.319867 1.536567 12 1 0 -1.194976 0.311654 1.537105 13 1 0 -1.417915 -0.920417 -1.253633 14 1 0 -1.657251 -1.784305 0.313521 15 1 0 0.618872 -2.352062 0.278164 16 1 0 0.807880 -1.438923 -1.270848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5660710 4.0933339 2.5598498 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 232.7856237390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.592874716 A.U. after 15 cycles Convg = 0.2117D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004123727 -0.005248184 0.007115507 2 6 0.003786343 0.007538864 -0.006755979 3 6 0.003617013 -0.003305969 0.006660264 4 6 -0.005425804 -0.011249153 -0.010584431 5 6 -0.001347622 0.011252587 0.006990597 6 6 -0.009267638 -0.008420283 -0.006460491 7 1 0.000804413 0.000490416 0.000479233 8 1 0.001781515 0.000169890 0.002544175 9 1 0.002964297 0.000903858 0.000038353 10 1 -0.001313107 -0.000832925 -0.000125183 11 1 -0.006085873 0.002046224 -0.008440583 12 1 0.005598513 0.006692616 0.006888969 13 1 -0.000150691 0.000432856 0.000259357 14 1 0.001923088 -0.000370649 0.001104100 15 1 -0.000911861 -0.001026774 -0.001835898 16 1 -0.000096313 0.000926627 0.002122012 ------------------------------------------------------------------- Cartesian Forces: Max 0.011252587 RMS 0.004998047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014469292 RMS 0.003845672 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21308 0.00610 0.00912 0.01767 0.01889 Eigenvalues --- 0.02083 0.02249 0.02630 0.02728 0.02755 Eigenvalues --- 0.02871 0.03021 0.03785 0.04567 0.05539 Eigenvalues --- 0.05649 0.06008 0.06173 0.06779 0.06906 Eigenvalues --- 0.07025 0.07991 0.09017 0.11028 0.12885 Eigenvalues --- 0.14250 0.16465 0.29929 0.35668 0.35978 Eigenvalues --- 0.38079 0.38221 0.38279 0.38510 0.38582 Eigenvalues --- 0.38715 0.38870 0.38899 0.39733 0.41378 Eigenvalues --- 0.45878 0.658891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.56992 -0.56982 -0.23000 0.22944 -0.22651 R4 D27 D22 D29 D7 1 0.22591 -0.09812 -0.09793 -0.09766 0.09740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06443 -0.22651 -0.00009 -0.21308 2 R2 0.00341 0.00376 -0.00037 0.00610 3 R3 0.00411 0.00184 0.00178 0.00912 4 R4 -0.06413 0.22591 0.00628 0.01767 5 R5 0.00000 0.00041 -0.00272 0.01889 6 R6 0.56854 -0.56982 0.00185 0.02083 7 R7 -0.00341 -0.00365 -0.00008 0.02249 8 R8 -0.00411 -0.00183 -0.00060 0.02630 9 R9 -0.06439 0.22944 0.00061 0.02728 10 R10 -0.00411 -0.00191 0.00007 0.02755 11 R11 -0.00341 -0.00363 0.00011 0.02871 12 R12 0.06413 -0.23000 -0.00119 0.03021 13 R13 0.00000 -0.00036 0.00027 0.03785 14 R14 0.00341 0.00375 -0.00416 0.04567 15 R15 0.00411 0.00195 0.00094 0.05539 16 R16 -0.56819 0.56992 0.00002 0.05649 17 A1 -0.03250 0.03001 0.00033 0.06008 18 A2 -0.04793 0.03202 0.00019 0.06173 19 A3 -0.01322 -0.00521 0.00051 0.06779 20 A4 0.00113 -0.00113 0.00022 0.06906 21 A5 -0.01075 0.00882 -0.00148 0.07025 22 A6 0.00984 -0.00761 0.00269 0.07991 23 A7 -0.10482 0.08753 0.00055 0.09017 24 A8 0.03312 -0.02993 -0.00005 0.11028 25 A9 0.04874 -0.03411 -0.00245 0.12885 26 A10 -0.02108 0.02055 0.00388 0.14250 27 A11 -0.05137 0.00078 -0.00601 0.16465 28 A12 0.01416 0.00505 0.00027 0.29929 29 A13 -0.10583 0.09541 0.00647 0.35668 30 A14 -0.05146 -0.00375 0.00073 0.35978 31 A15 -0.02215 0.02193 0.00003 0.38079 32 A16 0.05166 -0.03221 0.00007 0.38221 33 A17 0.03552 -0.03717 0.00018 0.38279 34 A18 0.01605 0.00410 -0.00018 0.38510 35 A19 -0.00106 0.00157 -0.00209 0.38582 36 A20 0.01059 -0.00220 0.00011 0.38715 37 A21 -0.00961 0.00080 0.00030 0.38870 38 A22 -0.03615 0.03681 0.00004 0.38899 39 A23 -0.05260 0.03340 0.00495 0.39733 40 A24 -0.01707 -0.00367 0.00094 0.41378 41 A25 0.10523 -0.08806 0.00555 0.45878 42 A26 0.02058 -0.01994 0.03251 0.65889 43 A27 0.05141 0.00064 0.000001000.00000 44 A28 0.10504 -0.09435 0.000001000.00000 45 A29 0.02303 -0.02228 0.000001000.00000 46 A30 0.05157 0.00350 0.000001000.00000 47 D1 0.01732 -0.01498 0.000001000.00000 48 D2 0.02086 -0.01728 0.000001000.00000 49 D3 -0.17391 0.09705 0.000001000.00000 50 D4 -0.17037 0.09476 0.000001000.00000 51 D5 -0.05903 0.05096 0.000001000.00000 52 D6 0.01731 -0.01547 0.000001000.00000 53 D7 -0.17335 0.09740 0.000001000.00000 54 D8 -0.05593 0.04796 0.000001000.00000 55 D9 0.02040 -0.01847 0.000001000.00000 56 D10 -0.17026 0.09440 0.000001000.00000 57 D11 -0.00057 -0.00308 0.000001000.00000 58 D12 -0.00077 -0.00687 0.000001000.00000 59 D13 -0.00044 0.00160 0.000001000.00000 60 D14 0.00036 -0.00532 0.000001000.00000 61 D15 0.00016 -0.00911 0.000001000.00000 62 D16 0.00050 -0.00064 0.000001000.00000 63 D17 -0.00016 0.00468 0.000001000.00000 64 D18 -0.00035 0.00089 0.000001000.00000 65 D19 -0.00002 0.00936 0.000001000.00000 66 D20 0.05881 -0.05098 0.000001000.00000 67 D21 0.05546 -0.05043 0.000001000.00000 68 D22 0.17272 -0.09793 0.000001000.00000 69 D23 0.16937 -0.09739 0.000001000.00000 70 D24 -0.01620 0.01697 0.000001000.00000 71 D25 -0.01955 0.01752 0.000001000.00000 72 D26 -0.01550 0.01544 0.000001000.00000 73 D27 0.17263 -0.09812 0.000001000.00000 74 D28 -0.01896 0.01590 0.000001000.00000 75 D29 0.16917 -0.09766 0.000001000.00000 76 D30 -0.05957 0.05159 0.000001000.00000 77 D31 -0.05603 0.04929 0.000001000.00000 78 D32 0.00076 -0.00342 0.000001000.00000 79 D33 0.00004 0.00129 0.000001000.00000 80 D34 -0.00020 -0.00726 0.000001000.00000 81 D35 0.00090 -0.00563 0.000001000.00000 82 D36 0.00019 -0.00092 0.000001000.00000 83 D37 -0.00006 -0.00947 0.000001000.00000 84 D38 0.00038 0.00374 0.000001000.00000 85 D39 -0.00033 0.00845 0.000001000.00000 86 D40 -0.00058 -0.00010 0.000001000.00000 87 D41 0.05891 -0.05162 0.000001000.00000 88 D42 0.05545 -0.05116 0.000001000.00000 RFO step: Lambda0=4.123675675D-08 Lambda=-5.15271735D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04492032 RMS(Int)= 0.00147355 Iteration 2 RMS(Cart)= 0.00166496 RMS(Int)= 0.00054811 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00054811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63192 -0.00513 0.00000 -0.00882 -0.00929 2.62264 R2 2.03143 0.00041 0.00000 0.00258 0.00258 2.03401 R3 2.02927 0.00022 0.00000 0.00296 0.00296 2.03224 R4 2.61926 0.00030 0.00000 0.01799 0.01798 2.63724 R5 2.04635 -0.00520 0.00000 0.00079 0.00079 2.04714 R6 3.82686 0.01447 0.00000 -0.04851 -0.04845 3.77840 R7 2.03166 0.00041 0.00000 0.00182 0.00182 2.03347 R8 2.02981 0.00011 0.00000 0.00243 0.00243 2.03224 R9 2.64196 -0.00712 0.00000 -0.01566 -0.01564 2.62633 R10 2.03035 -0.00009 0.00000 0.00060 0.00060 2.03095 R11 2.03285 0.00027 0.00000 0.00090 0.00090 2.03375 R12 2.62951 -0.00132 0.00000 0.01165 0.01208 2.64160 R13 2.04608 -0.00496 0.00000 0.00489 0.00489 2.05097 R14 2.03302 0.00031 0.00000 0.00035 0.00035 2.03337 R15 2.03083 -0.00019 0.00000 0.00031 0.00031 2.03114 R16 3.82490 0.01439 0.00000 -0.04795 -0.04799 3.77691 A1 2.06331 0.00050 0.00000 -0.00707 -0.00776 2.05555 A2 2.09644 -0.00224 0.00000 -0.02921 -0.02988 2.06656 A3 1.99840 0.00022 0.00000 -0.00635 -0.00846 1.98994 A4 2.06119 0.00531 0.00000 0.00804 0.00806 2.06925 A5 2.02762 -0.00094 0.00000 0.01287 0.01270 2.04032 A6 2.05012 -0.00394 0.00000 -0.01720 -0.01721 2.03291 A7 1.78324 0.00268 0.00000 0.02927 0.02893 1.81217 A8 2.05863 0.00035 0.00000 0.00686 0.00635 2.06498 A9 2.09830 -0.00194 0.00000 -0.04145 -0.04261 2.05569 A10 1.68546 -0.00478 0.00000 0.01277 0.01240 1.69786 A11 1.72218 0.00412 0.00000 0.02850 0.02963 1.75182 A12 1.99468 0.00040 0.00000 -0.00281 -0.00375 1.99092 A13 1.80610 0.00162 0.00000 0.03809 0.03736 1.84345 A14 1.71931 0.00502 0.00000 0.02415 0.02363 1.74293 A15 1.69870 -0.00604 0.00000 -0.05045 -0.04998 1.64873 A16 2.09671 -0.00188 0.00000 0.00075 0.00018 2.09689 A17 2.03866 0.00149 0.00000 0.01092 0.01115 2.04981 A18 1.99784 -0.00011 0.00000 -0.02101 -0.02079 1.97705 A19 2.04288 0.00589 0.00000 -0.01440 -0.01495 2.02793 A20 2.03180 -0.00104 0.00000 0.02464 0.02474 2.05654 A21 2.05391 -0.00391 0.00000 -0.00661 -0.00616 2.04775 A22 2.03215 0.00144 0.00000 0.02584 0.02705 2.05920 A23 2.09821 -0.00159 0.00000 -0.01349 -0.01446 2.08375 A24 1.99510 0.00001 0.00000 -0.01767 -0.01792 1.97718 A25 1.78829 0.00162 0.00000 0.00443 0.00357 1.79186 A26 1.68209 -0.00467 0.00000 0.03598 0.03630 1.71839 A27 1.70792 0.00585 0.00000 0.04320 0.04379 1.75171 A28 1.80191 0.00264 0.00000 0.06264 0.06245 1.86436 A29 1.70180 -0.00610 0.00000 -0.07035 -0.07084 1.63096 A30 1.73393 0.00336 0.00000 0.01105 0.01096 1.74489 D1 0.61717 0.00344 0.00000 0.09230 0.09186 0.70903 D2 -3.08880 0.00287 0.00000 0.09327 0.09267 -2.99613 D3 -3.06896 0.00049 0.00000 0.00523 0.00594 -3.06302 D4 -0.49174 -0.00008 0.00000 0.00620 0.00675 -0.48499 D5 1.18806 -0.00613 0.00000 -0.04494 -0.04518 1.14288 D6 -0.63226 -0.00220 0.00000 -0.08019 -0.08036 -0.71262 D7 3.06796 -0.00005 0.00000 -0.00711 -0.00815 3.05981 D8 -1.38190 -0.00657 0.00000 -0.05575 -0.05559 -1.43749 D9 3.08096 -0.00264 0.00000 -0.09099 -0.09077 2.99019 D10 0.49800 -0.00049 0.00000 -0.01791 -0.01857 0.47943 D11 0.01385 -0.00005 0.00000 0.01505 0.01406 0.02791 D12 2.17643 0.00043 0.00000 0.03827 0.03838 2.21480 D13 -2.07872 0.00002 0.00000 0.01018 0.01006 -2.06866 D14 2.11693 -0.00050 0.00000 0.03399 0.03319 2.15012 D15 -2.00368 -0.00002 0.00000 0.05721 0.05751 -1.94617 D16 0.02436 -0.00043 0.00000 0.02912 0.02919 0.05356 D17 -2.14389 -0.00033 0.00000 0.03973 0.03879 -2.10510 D18 0.01869 0.00015 0.00000 0.06295 0.06311 0.08179 D19 2.04673 -0.00026 0.00000 0.03486 0.03479 2.08152 D20 -1.18217 0.00701 0.00000 0.07779 0.07737 -1.10480 D21 1.37857 0.00725 0.00000 0.08176 0.08141 1.45998 D22 -3.07351 0.00051 0.00000 0.02121 0.02101 -3.05250 D23 -0.51278 0.00075 0.00000 0.02518 0.02506 -0.48772 D24 0.66005 0.00138 0.00000 0.04472 0.04451 0.70456 D25 -3.06240 0.00162 0.00000 0.04869 0.04856 -3.01384 D26 -0.67424 -0.00021 0.00000 -0.03704 -0.03746 -0.71170 D27 3.07394 -0.00003 0.00000 -0.02237 -0.02257 3.05137 D28 3.05568 -0.00148 0.00000 -0.05155 -0.05195 3.00373 D29 0.52067 -0.00130 0.00000 -0.03689 -0.03706 0.48361 D30 -1.20390 0.00783 0.00000 0.04928 0.04925 -1.15465 D31 1.37332 0.00726 0.00000 0.05025 0.05006 1.42338 D32 0.00689 0.00026 0.00000 0.00948 0.01036 0.01725 D33 2.09239 0.00044 0.00000 0.03058 0.03001 2.12240 D34 -2.16160 -0.00029 0.00000 -0.00273 -0.00300 -2.16459 D35 -2.10138 0.00081 0.00000 0.00414 0.00533 -2.09604 D36 -0.01588 0.00100 0.00000 0.02525 0.02499 0.00911 D37 2.01332 0.00026 0.00000 -0.00807 -0.00802 2.00530 D38 2.15914 0.00044 0.00000 -0.00506 -0.00449 2.15465 D39 -2.03854 0.00062 0.00000 0.01605 0.01516 -2.02338 D40 -0.00934 -0.00011 0.00000 -0.01727 -0.01785 -0.02720 D41 1.16669 -0.00533 0.00000 -0.07380 -0.07370 1.09298 D42 -1.38658 -0.00659 0.00000 -0.08832 -0.08819 -1.47477 Item Value Threshold Converged? Maximum Force 0.014469 0.000450 NO RMS Force 0.003846 0.000300 NO Maximum Displacement 0.191102 0.001800 NO RMS Displacement 0.044952 0.001200 NO Predicted change in Energy=-2.912361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655278 -0.210472 -1.146395 2 6 0 2.104273 -0.647788 0.049952 3 6 0 0.955815 -0.014166 0.526585 4 6 0 -0.437737 -0.463002 -0.835157 5 6 0 0.196814 -1.277250 -1.765677 6 6 0 1.247750 -0.694883 -2.480122 7 1 0 2.685649 0.850267 -1.326516 8 1 0 3.495967 -0.746980 -1.548781 9 1 0 1.127282 0.319459 -2.818358 10 1 0 1.828366 -1.300619 -3.151860 11 1 0 0.272178 -2.336972 -1.543770 12 1 0 2.205165 -1.701600 0.279814 13 1 0 0.890619 1.056481 0.440636 14 1 0 0.495254 -0.411888 1.413275 15 1 0 -1.198545 -0.868262 -0.193298 16 1 0 -0.616697 0.561306 -1.112651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387840 0.000000 3 C 2.392817 1.395568 0.000000 4 C 3.118876 2.698032 1.999445 0.000000 5 C 2.750558 2.707606 2.725055 1.389793 0.000000 6 C 1.998654 2.671540 3.096593 2.366548 1.397873 7 H 1.076351 2.115852 2.678349 3.423690 3.303557 8 H 1.075413 2.121933 3.361032 4.007984 3.348528 9 H 2.326168 3.180767 3.365910 2.644734 2.126826 10 H 2.427776 3.279317 3.993403 3.347229 2.141030 11 H 3.218552 2.958017 3.185774 2.125530 1.085326 12 H 2.111904 1.083298 2.114049 3.124454 2.897858 13 H 2.690327 2.128408 1.076069 2.387678 3.285649 14 H 3.355322 2.122083 1.075416 2.434857 3.308120 15 H 4.024057 3.319094 2.426721 1.074731 2.141653 16 H 3.361934 3.196441 2.343300 1.076214 2.113890 6 7 8 9 10 6 C 0.000000 7 H 2.405379 0.000000 8 H 2.434048 1.804776 0.000000 9 H 1.076014 2.221679 2.891329 0.000000 10 H 1.074832 2.948411 2.378502 1.796496 0.000000 11 H 2.127193 4.003815 3.594567 3.067964 2.466111 12 H 3.089881 3.053389 2.433357 3.852944 3.475507 13 H 3.424273 2.527347 3.741402 3.349665 4.397877 14 H 3.975535 3.727911 4.229698 4.340628 4.838129 15 H 3.353205 4.395963 4.887790 3.702850 4.254670 16 H 2.631378 3.321856 4.337722 2.451406 3.688289 11 12 13 14 15 11 H 0.000000 12 H 2.732324 0.000000 13 H 3.979430 3.059559 0.000000 14 H 3.535509 2.423197 1.805118 0.000000 15 H 2.478691 3.536033 2.910518 2.378720 0.000000 16 H 3.062022 3.875901 2.220339 2.926405 1.796503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.255925 -0.941460 -0.191823 2 6 0 1.298238 0.287255 0.452048 3 6 0 0.709392 1.388020 -0.171802 4 6 0 -1.237147 0.932502 -0.207389 5 6 0 -1.345226 -0.298158 0.429259 6 6 0 -0.695966 -1.371254 -0.187970 7 1 0 1.419135 -0.956152 -1.255627 8 1 0 1.644603 -1.802208 0.322527 9 1 0 -0.748343 -1.443875 -1.260253 10 1 0 -0.675052 -2.327619 0.302124 11 1 0 -1.398621 -0.304917 1.513250 12 1 0 1.271505 0.274347 1.534940 13 1 0 0.841674 1.504239 -1.233366 14 1 0 0.681178 2.316022 0.370910 15 1 0 -1.641308 1.815585 0.252899 16 1 0 -1.306065 0.943150 -1.281342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889820 4.0658217 2.5431149 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 232.5873634711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.595495971 A.U. after 14 cycles Convg = 0.8008D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011239574 -0.004908421 0.009141285 2 6 -0.009486834 0.005747529 -0.001376421 3 6 0.012305830 -0.006688335 0.011669500 4 6 -0.012240992 -0.003569471 -0.002449577 5 6 0.012436020 0.008222267 0.002894506 6 6 -0.006690256 -0.007665084 -0.011279889 7 1 -0.002031612 -0.000740979 -0.001930883 8 1 0.000388100 0.000801456 -0.000374154 9 1 -0.002174086 -0.000609260 -0.000373738 10 1 -0.001002240 -0.001062194 -0.000639252 11 1 -0.005512014 0.005417849 -0.005884313 12 1 0.004366538 0.006354660 0.003275136 13 1 -0.000426317 -0.000564906 -0.001430975 14 1 -0.000513794 0.001340304 0.000501527 15 1 -0.000621640 -0.001659502 -0.001123416 16 1 -0.000036279 -0.000415911 -0.000619335 ------------------------------------------------------------------- Cartesian Forces: Max 0.012436020 RMS 0.005613786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012325229 RMS 0.003193115 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21274 0.00450 0.00742 0.01391 0.01864 Eigenvalues --- 0.02242 0.02323 0.02611 0.02704 0.02748 Eigenvalues --- 0.02860 0.03463 0.03894 0.04691 0.05604 Eigenvalues --- 0.05635 0.06026 0.06157 0.06842 0.06979 Eigenvalues --- 0.07224 0.07964 0.08974 0.11057 0.12912 Eigenvalues --- 0.14334 0.16432 0.29801 0.35494 0.35978 Eigenvalues --- 0.38079 0.38220 0.38276 0.38505 0.38604 Eigenvalues --- 0.38715 0.38871 0.38898 0.39843 0.41352 Eigenvalues --- 0.45779 0.645211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.57265 -0.57239 0.23047 -0.22897 -0.22548 R1 D27 D29 D23 D22 1 0.22509 0.09675 0.09635 0.09605 0.09578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06279 0.22509 -0.00014 -0.21274 2 R2 0.00342 -0.00376 0.00401 0.00450 3 R3 0.00412 -0.00185 0.00198 0.00742 4 R4 -0.06367 -0.22548 0.00349 0.01391 5 R5 0.00000 -0.00039 -0.00026 0.01864 6 R6 0.57023 0.57265 0.00007 0.02242 7 R7 -0.00341 0.00363 -0.00079 0.02323 8 R8 -0.00411 0.00183 -0.00018 0.02611 9 R9 -0.06410 -0.22897 0.00039 0.02704 10 R10 -0.00411 0.00191 0.00007 0.02748 11 R11 -0.00341 0.00362 0.00006 0.02860 12 R12 0.06494 0.23047 -0.00111 0.03463 13 R13 0.00000 0.00037 -0.00194 0.03894 14 R14 0.00342 -0.00372 -0.00008 0.04691 15 R15 0.00412 -0.00198 0.00037 0.05604 16 R16 -0.56986 -0.57239 0.00071 0.05635 17 A1 -0.03828 -0.03375 -0.00077 0.06026 18 A2 -0.05282 -0.03450 -0.00039 0.06157 19 A3 -0.01906 0.00195 -0.00036 0.06842 20 A4 -0.00004 0.00012 -0.00071 0.06979 21 A5 -0.00979 -0.00805 -0.00431 0.07224 22 A6 0.00976 0.00750 -0.00026 0.07964 23 A7 -0.10566 -0.08615 0.00110 0.08974 24 A8 0.03858 0.03355 0.00017 0.11057 25 A9 0.05358 0.03662 0.00261 0.12912 26 A10 -0.02062 -0.02028 -0.00302 0.14334 27 A11 -0.05481 -0.00442 0.00329 0.16432 28 A12 0.01833 -0.00235 0.00017 0.29801 29 A13 -0.10583 -0.09392 0.00375 0.35494 30 A14 -0.05244 0.00137 0.00159 0.35978 31 A15 -0.02014 -0.01984 -0.00004 0.38079 32 A16 0.05682 0.03491 -0.00006 0.38220 33 A17 0.03397 0.03545 -0.00012 0.38276 34 A18 0.01513 -0.00351 -0.00013 0.38505 35 A19 0.00008 -0.00068 0.00169 0.38604 36 A20 0.00855 0.00059 -0.00026 0.38715 37 A21 -0.00842 0.00021 -0.00037 0.38871 38 A22 -0.03462 -0.03526 -0.00002 0.38898 39 A23 -0.05781 -0.03585 -0.00392 0.39843 40 A24 -0.01479 0.00373 -0.00027 0.41352 41 A25 0.10437 0.08507 0.01070 0.45779 42 A26 0.02107 0.02016 0.02571 0.64521 43 A27 0.05510 0.00307 0.000001000.00000 44 A28 0.10659 0.09387 0.000001000.00000 45 A29 0.02009 0.01993 0.000001000.00000 46 A30 0.05234 -0.00156 0.000001000.00000 47 D1 0.01624 0.01383 0.000001000.00000 48 D2 0.01920 0.01543 0.000001000.00000 49 D3 -0.17077 -0.09400 0.000001000.00000 50 D4 -0.16781 -0.09240 0.000001000.00000 51 D5 -0.05947 -0.05020 0.000001000.00000 52 D6 0.01642 0.01499 0.000001000.00000 53 D7 -0.17054 -0.09494 0.000001000.00000 54 D8 -0.05623 -0.04687 0.000001000.00000 55 D9 0.01965 0.01832 0.000001000.00000 56 D10 -0.16731 -0.09161 0.000001000.00000 57 D11 0.00004 0.00362 0.000001000.00000 58 D12 -0.00443 0.00464 0.000001000.00000 59 D13 -0.00211 -0.00324 0.000001000.00000 60 D14 0.00202 0.00620 0.000001000.00000 61 D15 -0.00245 0.00723 0.000001000.00000 62 D16 -0.00013 -0.00066 0.000001000.00000 63 D17 0.00289 -0.00268 0.000001000.00000 64 D18 -0.00158 -0.00166 0.000001000.00000 65 D19 0.00074 -0.00954 0.000001000.00000 66 D20 0.05592 0.04700 0.000001000.00000 67 D21 0.05343 0.04727 0.000001000.00000 68 D22 0.17030 0.09578 0.000001000.00000 69 D23 0.16781 0.09605 0.000001000.00000 70 D24 -0.01795 -0.01873 0.000001000.00000 71 D25 -0.02044 -0.01846 0.000001000.00000 72 D26 -0.01741 -0.01681 0.000001000.00000 73 D27 0.17033 0.09675 0.000001000.00000 74 D28 -0.02067 -0.01721 0.000001000.00000 75 D29 0.16707 0.09635 0.000001000.00000 76 D30 -0.05840 -0.04957 0.000001000.00000 77 D31 -0.05544 -0.04798 0.000001000.00000 78 D32 0.00181 0.00401 0.000001000.00000 79 D33 -0.00106 -0.00278 0.000001000.00000 80 D34 -0.00418 0.00520 0.000001000.00000 81 D35 0.00311 0.00675 0.000001000.00000 82 D36 0.00024 -0.00004 0.000001000.00000 83 D37 -0.00288 0.00794 0.000001000.00000 84 D38 0.00307 -0.00169 0.000001000.00000 85 D39 0.00019 -0.00848 0.000001000.00000 86 D40 -0.00292 -0.00050 0.000001000.00000 87 D41 0.05773 0.04999 0.000001000.00000 88 D42 0.05448 0.04959 0.000001000.00000 RFO step: Lambda0=8.709697497D-08 Lambda=-4.69214174D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05871029 RMS(Int)= 0.00220673 Iteration 2 RMS(Cart)= 0.00243976 RMS(Int)= 0.00063850 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00063850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62264 0.00185 0.00000 0.01388 0.01318 2.63581 R2 2.03401 -0.00046 0.00000 -0.00118 -0.00118 2.03283 R3 2.03224 0.00004 0.00000 0.00018 0.00018 2.03242 R4 2.63724 -0.00451 0.00000 -0.00135 -0.00174 2.63550 R5 2.04714 -0.00508 0.00000 0.00153 0.00153 2.04867 R6 3.77840 0.01222 0.00000 -0.02372 -0.02368 3.75472 R7 2.03347 -0.00042 0.00000 -0.00238 -0.00238 2.03110 R8 2.03224 0.00014 0.00000 0.00144 0.00144 2.03369 R9 2.62633 0.00206 0.00000 -0.00070 -0.00033 2.62600 R10 2.03095 0.00039 0.00000 0.00034 0.00034 2.03129 R11 2.03375 -0.00023 0.00000 0.00202 0.00202 2.03577 R12 2.64160 -0.00416 0.00000 -0.01597 -0.01527 2.62632 R13 2.05097 -0.00688 0.00000 -0.00743 -0.00743 2.04354 R14 2.03337 -0.00021 0.00000 0.00100 0.00100 2.03437 R15 2.03114 0.00046 0.00000 0.00149 0.00149 2.03263 R16 3.77691 0.01233 0.00000 -0.02611 -0.02612 3.75079 A1 2.05555 0.00029 0.00000 0.01641 0.01664 2.07219 A2 2.06656 0.00010 0.00000 0.00294 0.00361 2.07018 A3 1.98994 0.00013 0.00000 -0.01395 -0.01462 1.97532 A4 2.06925 0.00707 0.00000 0.02502 0.02289 2.09214 A5 2.04032 -0.00379 0.00000 -0.02272 -0.02266 2.01766 A6 2.03291 -0.00229 0.00000 0.01922 0.02003 2.05294 A7 1.81217 -0.00014 0.00000 0.03705 0.03591 1.84808 A8 2.06498 0.00070 0.00000 0.01506 0.01524 2.08022 A9 2.05569 -0.00011 0.00000 -0.00546 -0.00523 2.05046 A10 1.69786 -0.00417 0.00000 -0.01505 -0.01545 1.68242 A11 1.75182 0.00352 0.00000 -0.01415 -0.01348 1.73834 A12 1.99092 -0.00014 0.00000 -0.01583 -0.01611 1.97482 A13 1.84345 -0.00122 0.00000 -0.03505 -0.03487 1.80859 A14 1.74293 0.00265 0.00000 -0.00124 -0.00139 1.74154 A15 1.64873 -0.00038 0.00000 0.05124 0.05127 1.70000 A16 2.09689 -0.00001 0.00000 0.01025 0.01006 2.10695 A17 2.04981 -0.00103 0.00000 -0.00953 -0.00910 2.04071 A18 1.97705 0.00046 0.00000 -0.00753 -0.00777 1.96928 A19 2.02793 0.00949 0.00000 0.07877 0.07805 2.10598 A20 2.05654 -0.00461 0.00000 -0.03354 -0.03649 2.02005 A21 2.04775 -0.00297 0.00000 0.00819 0.00645 2.05420 A22 2.05920 -0.00079 0.00000 -0.01212 -0.01152 2.04768 A23 2.08375 -0.00002 0.00000 0.00550 0.00493 2.08868 A24 1.97718 0.00030 0.00000 -0.01095 -0.01140 1.96578 A25 1.79186 0.00228 0.00000 0.03529 0.03349 1.82535 A26 1.71839 -0.00489 0.00000 -0.02747 -0.02712 1.69127 A27 1.75171 0.00158 0.00000 -0.01941 -0.01906 1.73265 A28 1.86436 -0.00364 0.00000 -0.03183 -0.03155 1.83281 A29 1.63096 0.00033 0.00000 0.06806 0.06795 1.69891 A30 1.74489 0.00444 0.00000 -0.00280 -0.00292 1.74198 D1 0.70903 -0.00088 0.00000 0.03931 0.03951 0.74853 D2 -2.99613 0.00013 0.00000 0.08434 0.08375 -2.91237 D3 -3.06302 0.00000 0.00000 0.04324 0.04375 -3.01927 D4 -0.48499 0.00101 0.00000 0.08827 0.08799 -0.39699 D5 1.14288 -0.00534 0.00000 -0.09481 -0.09519 1.04769 D6 -0.71262 -0.00050 0.00000 -0.10631 -0.10643 -0.81905 D7 3.05981 -0.00120 0.00000 -0.09046 -0.09069 2.96912 D8 -1.43749 -0.00586 0.00000 -0.12633 -0.12686 -1.56436 D9 2.99019 -0.00102 0.00000 -0.13784 -0.13810 2.85209 D10 0.47943 -0.00171 0.00000 -0.12199 -0.12237 0.35707 D11 0.02791 -0.00088 0.00000 0.04141 0.04122 0.06912 D12 2.21480 -0.00015 0.00000 0.03787 0.03793 2.25273 D13 -2.06866 0.00067 0.00000 0.04155 0.04185 -2.02681 D14 2.15012 -0.00170 0.00000 0.06320 0.06275 2.21288 D15 -1.94617 -0.00098 0.00000 0.05966 0.05947 -1.88670 D16 0.05356 -0.00015 0.00000 0.06334 0.06339 0.11694 D17 -2.10510 -0.00214 0.00000 0.03938 0.03920 -2.06590 D18 0.08179 -0.00142 0.00000 0.03585 0.03592 0.11771 D19 2.08152 -0.00059 0.00000 0.03952 0.03984 2.12135 D20 -1.10480 0.00103 0.00000 -0.02973 -0.02941 -1.13421 D21 1.45998 0.00340 0.00000 0.06543 0.06469 1.52467 D22 -3.05250 -0.00144 0.00000 -0.00782 -0.00730 -3.05980 D23 -0.48772 0.00094 0.00000 0.08733 0.08679 -0.40092 D24 0.70456 -0.00059 0.00000 0.00672 0.00727 0.71183 D25 -3.01384 0.00178 0.00000 0.10188 0.10137 -2.91247 D26 -0.71170 -0.00072 0.00000 -0.07889 -0.07817 -0.78987 D27 3.05137 0.00006 0.00000 -0.04506 -0.04433 3.00704 D28 3.00373 -0.00250 0.00000 -0.15925 -0.16018 2.84355 D29 0.48361 -0.00171 0.00000 -0.12542 -0.12635 0.35727 D30 -1.15465 0.00345 0.00000 0.04393 0.04419 -1.11046 D31 1.42338 0.00447 0.00000 0.08896 0.08843 1.51182 D32 0.01725 -0.00001 0.00000 0.05165 0.05135 0.06860 D33 2.12240 -0.00165 0.00000 0.05705 0.05650 2.17890 D34 -2.16459 -0.00062 0.00000 0.06040 0.06015 -2.10445 D35 -2.09604 0.00070 0.00000 0.03285 0.03316 -2.06289 D36 0.00911 -0.00093 0.00000 0.03825 0.03830 0.04742 D37 2.00530 0.00009 0.00000 0.04160 0.04195 2.04725 D38 2.15465 0.00152 0.00000 0.06011 0.05979 2.21444 D39 -2.02338 -0.00011 0.00000 0.06551 0.06493 -1.95845 D40 -0.02720 0.00091 0.00000 0.06886 0.06858 0.04139 D41 1.09298 -0.00292 0.00000 -0.02126 -0.02049 1.07249 D42 -1.47477 -0.00469 0.00000 -0.10162 -0.10250 -1.57728 Item Value Threshold Converged? Maximum Force 0.012325 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.217169 0.001800 NO RMS Displacement 0.058316 0.001200 NO Predicted change in Energy=-2.975651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649399 -0.207059 -1.156378 2 6 0 2.118986 -0.626358 0.063603 3 6 0 0.943645 -0.050099 0.544787 4 6 0 -0.446117 -0.424581 -0.824940 5 6 0 0.215919 -1.217094 -1.754816 6 6 0 1.273448 -0.705338 -2.497283 7 1 0 2.669611 0.845624 -1.376931 8 1 0 3.489535 -0.741055 -1.563493 9 1 0 1.145103 0.271119 -2.932032 10 1 0 1.854065 -1.362612 -3.120048 11 1 0 0.209815 -2.279890 -1.555207 12 1 0 2.320085 -1.657192 0.332372 13 1 0 0.840416 1.019649 0.530725 14 1 0 0.480005 -0.508653 1.400901 15 1 0 -1.213925 -0.839456 -0.197419 16 1 0 -0.642560 0.596625 -1.106166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394813 0.000000 3 C 2.414166 1.394647 0.000000 4 C 3.120800 2.722128 1.986915 0.000000 5 C 2.701874 2.697643 2.679484 1.389618 0.000000 6 C 1.984831 2.698020 3.129265 2.415048 1.389791 7 H 1.075729 2.131914 2.733913 3.409674 3.227724 8 H 1.075510 2.130493 3.376954 4.016836 3.313575 9 H 2.375818 3.275323 3.497433 2.730534 2.112817 10 H 2.413267 3.278397 3.997820 3.382049 2.137417 11 H 3.226030 2.999942 3.149674 2.098977 1.081396 12 H 2.104212 1.084111 2.126606 3.242002 2.996257 13 H 2.761078 2.135951 1.074810 2.361948 3.258330 14 H 3.367033 2.118604 1.076180 2.412290 3.245024 15 H 4.030484 3.349902 2.414345 1.074910 2.147685 16 H 3.389015 3.238855 2.379064 1.077283 2.108864 6 7 8 9 10 6 C 0.000000 7 H 2.368532 0.000000 8 H 2.405054 1.795725 0.000000 9 H 1.076544 2.252225 2.897198 0.000000 10 H 1.075621 2.929142 2.341786 1.790824 0.000000 11 H 2.120858 3.981359 3.622795 3.045991 2.448200 12 H 3.163610 3.050896 2.408572 3.969294 3.496163 13 H 3.511685 2.648659 3.808367 3.555815 4.475577 14 H 3.982974 3.787452 4.230711 4.452495 4.801694 15 H 3.390337 4.394610 4.898814 3.778425 4.269427 16 H 2.702110 3.332535 4.367235 2.575943 3.758651 11 12 13 14 15 11 H 0.000000 12 H 2.898956 0.000000 13 H 3.954204 3.065003 0.000000 14 H 3.456712 2.418015 1.795218 0.000000 15 H 2.438334 3.665870 2.864748 2.352330 0.000000 16 H 3.033565 3.990783 2.248906 2.960941 1.792932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.373740 0.734178 0.217868 2 6 0 1.260875 -0.507910 -0.406616 3 6 0 0.451996 -1.496177 0.153816 4 6 0 -1.381226 -0.731931 0.209093 5 6 0 -1.241493 0.499700 -0.419076 6 6 0 -0.456699 1.498235 0.145320 7 1 0 1.485234 0.766988 1.287301 8 1 0 1.908955 1.518138 -0.287775 9 1 0 -0.571700 1.680193 1.200125 10 1 0 -0.258021 2.397399 -0.410550 11 1 0 -1.349306 0.493033 -1.495064 12 1 0 1.373467 -0.502132 -1.484849 13 1 0 0.527971 -1.701302 1.206131 14 1 0 0.261933 -2.375992 -0.436070 15 1 0 -1.926045 -1.529892 -0.261930 16 1 0 -1.495647 -0.723010 1.280246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153929 4.1173988 2.5171835 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 232.2532510588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.596487326 A.U. after 15 cycles Convg = 0.3187D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008767238 0.000093719 0.010799375 2 6 0.001013320 0.002264485 -0.004296958 3 6 0.010852014 -0.004170904 0.012949200 4 6 -0.006019065 0.001879409 -0.012106793 5 6 -0.006431971 -0.007248061 0.000550584 6 6 -0.009153012 -0.001898220 -0.009199029 7 1 -0.003131359 0.000312622 -0.000372058 8 1 0.001539744 0.000690063 0.002383766 9 1 0.002536701 0.002384602 0.003683326 10 1 -0.003759873 -0.002295184 -0.000349013 11 1 0.001165599 0.002342551 -0.002724814 12 1 -0.001714476 0.005605633 0.001469658 13 1 -0.000333778 0.000553144 -0.004253317 14 1 0.001996080 0.001698800 0.001873315 15 1 0.000048264 -0.003525974 -0.002831911 16 1 0.002624575 0.001313313 0.002424670 ------------------------------------------------------------------- Cartesian Forces: Max 0.012949200 RMS 0.004898814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014537352 RMS 0.003200917 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21252 0.00156 0.00951 0.01766 0.01894 Eigenvalues --- 0.02241 0.02345 0.02624 0.02706 0.02754 Eigenvalues --- 0.02860 0.03447 0.04198 0.04786 0.05617 Eigenvalues --- 0.05640 0.06048 0.06249 0.06866 0.06971 Eigenvalues --- 0.07271 0.07986 0.09177 0.11561 0.13039 Eigenvalues --- 0.14474 0.17422 0.29851 0.35428 0.35987 Eigenvalues --- 0.38080 0.38221 0.38275 0.38511 0.38614 Eigenvalues --- 0.38717 0.38872 0.38898 0.39927 0.41355 Eigenvalues --- 0.45701 0.646041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R4 1 0.57412 -0.57386 -0.22992 0.22830 0.22599 R1 D23 D27 D22 D29 1 -0.22556 -0.09597 -0.09594 -0.09533 -0.09504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06312 -0.22556 -0.00035 -0.21252 2 R2 0.00342 0.00375 0.00356 0.00156 3 R3 0.00412 0.00187 -0.00091 0.00951 4 R4 -0.06472 0.22599 0.00044 0.01766 5 R5 0.00000 0.00035 -0.00028 0.01894 6 R6 0.57182 -0.57386 0.00017 0.02241 7 R7 -0.00341 -0.00361 -0.00104 0.02345 8 R8 -0.00411 -0.00185 -0.00063 0.02624 9 R9 -0.06220 0.22830 0.00017 0.02706 10 R10 -0.00411 -0.00192 -0.00043 0.02754 11 R11 -0.00341 -0.00362 -0.00008 0.02860 12 R12 0.06393 -0.22992 -0.00112 0.03447 13 R13 0.00000 -0.00034 0.00277 0.04198 14 R14 0.00342 0.00371 -0.00284 0.04786 15 R15 0.00412 0.00197 0.00001 0.05617 16 R16 -0.57157 0.57412 -0.00042 0.05640 17 A1 -0.03613 0.03221 0.00060 0.06048 18 A2 -0.05529 0.03589 0.00343 0.06249 19 A3 -0.01662 -0.00285 -0.00024 0.06866 20 A4 0.00365 -0.00366 -0.00185 0.06971 21 A5 -0.00978 0.00867 0.00051 0.07271 22 A6 0.00624 -0.00503 0.00076 0.07986 23 A7 -0.10747 0.08701 0.00584 0.09177 24 A8 0.04006 -0.03485 0.00028 0.11561 25 A9 0.05498 -0.03699 0.00495 0.13039 26 A10 -0.01639 0.01692 0.00442 0.14474 27 A11 -0.05683 0.00673 -0.01497 0.17422 28 A12 0.01727 0.00274 0.00043 0.29851 29 A13 -0.10460 0.09336 0.00354 0.35428 30 A14 -0.05424 0.00013 -0.00141 0.35987 31 A15 -0.01905 0.01835 0.00020 0.38080 32 A16 0.05510 -0.03449 0.00000 0.38221 33 A17 0.03579 -0.03679 0.00023 0.38275 34 A18 0.01714 0.00315 0.00154 0.38511 35 A19 -0.00359 0.00391 -0.00081 0.38614 36 A20 0.01082 -0.00252 -0.00083 0.38717 37 A21 -0.00722 -0.00145 0.00047 0.38872 38 A22 -0.04035 0.03965 0.00000 0.38898 39 A23 -0.05472 0.03409 0.00147 0.39927 40 A24 -0.01802 -0.00268 -0.00228 0.41355 41 A25 0.10600 -0.08688 0.00077 0.45701 42 A26 0.01608 -0.01592 0.02288 0.64604 43 A27 0.05717 -0.00487 0.000001000.00000 44 A28 0.10578 -0.09245 0.000001000.00000 45 A29 0.01950 -0.01970 0.000001000.00000 46 A30 0.05404 -0.00015 0.000001000.00000 47 D1 0.01957 -0.01669 0.000001000.00000 48 D2 0.02149 -0.01810 0.000001000.00000 49 D3 -0.16870 0.09253 0.000001000.00000 50 D4 -0.16678 0.09112 0.000001000.00000 51 D5 -0.05519 0.04681 0.000001000.00000 52 D6 0.01844 -0.01618 0.000001000.00000 53 D7 -0.16871 0.09409 0.000001000.00000 54 D8 -0.05250 0.04428 0.000001000.00000 55 D9 0.02113 -0.01871 0.000001000.00000 56 D10 -0.16602 0.09156 0.000001000.00000 57 D11 -0.00220 -0.00234 0.000001000.00000 58 D12 -0.00426 -0.00454 0.000001000.00000 59 D13 -0.00329 0.00334 0.000001000.00000 60 D14 0.00054 -0.00569 0.000001000.00000 61 D15 -0.00152 -0.00789 0.000001000.00000 62 D16 -0.00056 -0.00001 0.000001000.00000 63 D17 0.00303 0.00253 0.000001000.00000 64 D18 0.00097 0.00033 0.000001000.00000 65 D19 0.00193 0.00822 0.000001000.00000 66 D20 0.05245 -0.04413 0.000001000.00000 67 D21 0.05066 -0.04477 0.000001000.00000 68 D22 0.16998 -0.09533 0.000001000.00000 69 D23 0.16820 -0.09597 0.000001000.00000 70 D24 -0.01842 0.01881 0.000001000.00000 71 D25 -0.02021 0.01817 0.000001000.00000 72 D26 -0.01660 0.01671 0.000001000.00000 73 D27 0.17056 -0.09594 0.000001000.00000 74 D28 -0.01960 0.01760 0.000001000.00000 75 D29 0.16756 -0.09504 0.000001000.00000 76 D30 -0.05316 0.04513 0.000001000.00000 77 D31 -0.05124 0.04373 0.000001000.00000 78 D32 0.00320 -0.00548 0.000001000.00000 79 D33 0.00004 0.00098 0.000001000.00000 80 D34 -0.00189 -0.00674 0.000001000.00000 81 D35 0.00350 -0.00748 0.000001000.00000 82 D36 0.00035 -0.00102 0.000001000.00000 83 D37 -0.00158 -0.00874 0.000001000.00000 84 D38 0.00492 0.00025 0.000001000.00000 85 D39 0.00177 0.00670 0.000001000.00000 86 D40 -0.00016 -0.00101 0.000001000.00000 87 D41 0.05495 -0.04713 0.000001000.00000 88 D42 0.05194 -0.04623 0.000001000.00000 RFO step: Lambda0=5.894172477D-07 Lambda=-5.32994661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07256931 RMS(Int)= 0.00337118 Iteration 2 RMS(Cart)= 0.00360343 RMS(Int)= 0.00130666 Iteration 3 RMS(Cart)= 0.00001581 RMS(Int)= 0.00130662 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 -0.00476 0.00000 -0.01849 -0.01937 2.61644 R2 2.03283 0.00032 0.00000 0.00153 0.00153 2.03437 R3 2.03242 -0.00004 0.00000 -0.00154 -0.00154 2.03088 R4 2.63550 -0.00479 0.00000 -0.03633 -0.03752 2.59798 R5 2.04867 -0.00528 0.00000 -0.00525 -0.00525 2.04342 R6 3.75472 0.01454 0.00000 0.07564 0.07654 3.83126 R7 2.03110 0.00064 0.00000 0.00076 0.00076 2.03185 R8 2.03369 -0.00009 0.00000 0.00090 0.00090 2.03458 R9 2.62600 -0.00251 0.00000 0.02718 0.02884 2.65484 R10 2.03129 -0.00033 0.00000 0.00021 0.00021 2.03150 R11 2.03577 0.00013 0.00000 -0.00074 -0.00074 2.03503 R12 2.62632 -0.00155 0.00000 0.01469 0.01514 2.64146 R13 2.04354 -0.00281 0.00000 -0.00186 -0.00186 2.04168 R14 2.03437 0.00037 0.00000 -0.00241 -0.00241 2.03196 R15 2.03263 -0.00042 0.00000 0.00232 0.00232 2.03495 R16 3.75079 0.01432 0.00000 0.08062 0.07967 3.83046 A1 2.07219 -0.00111 0.00000 0.00154 0.00238 2.07456 A2 2.07018 -0.00072 0.00000 0.00683 0.00552 2.07570 A3 1.97532 0.00103 0.00000 0.00437 0.00441 1.97974 A4 2.09214 -0.00057 0.00000 0.02702 0.02704 2.11918 A5 2.01766 0.00263 0.00000 0.03162 0.03035 2.04801 A6 2.05294 -0.00196 0.00000 -0.01103 -0.01490 2.03804 A7 1.84808 0.00043 0.00000 -0.06152 -0.06238 1.78570 A8 2.08022 -0.00057 0.00000 0.03846 0.03869 2.11891 A9 2.05046 -0.00029 0.00000 -0.02010 -0.01999 2.03047 A10 1.68242 -0.00387 0.00000 -0.00243 0.00008 1.68249 A11 1.73834 0.00376 0.00000 0.04086 0.03922 1.77755 A12 1.97482 0.00070 0.00000 -0.00141 -0.00180 1.97301 A13 1.80859 0.00429 0.00000 0.09744 0.09950 1.90809 A14 1.74154 0.00214 0.00000 -0.01091 -0.01363 1.72791 A15 1.70000 -0.00561 0.00000 -0.04082 -0.03892 1.66108 A16 2.10695 -0.00367 0.00000 -0.00919 -0.01054 2.09641 A17 2.04071 0.00131 0.00000 -0.03191 -0.03190 2.00881 A18 1.96928 0.00170 0.00000 0.01005 0.00937 1.97864 A19 2.10598 -0.00493 0.00000 -0.11202 -0.11153 1.99445 A20 2.02005 0.00446 0.00000 0.07406 0.07363 2.09368 A21 2.05420 -0.00013 0.00000 0.03442 0.03569 2.08989 A22 2.04768 0.00195 0.00000 0.00622 0.00533 2.05301 A23 2.08868 -0.00363 0.00000 -0.04170 -0.04303 2.04566 A24 1.96578 0.00153 0.00000 0.00823 0.00883 1.97461 A25 1.82535 0.00255 0.00000 -0.01607 -0.01515 1.81019 A26 1.69127 -0.00376 0.00000 -0.00045 -0.00258 1.68868 A27 1.73265 0.00246 0.00000 -0.00418 -0.00268 1.72997 A28 1.83281 0.00227 0.00000 0.05210 0.05486 1.88768 A29 1.69891 -0.00604 0.00000 -0.05329 -0.05414 1.64477 A30 1.74198 0.00390 0.00000 0.04248 0.04257 1.78455 D1 0.74853 -0.00043 0.00000 -0.07805 -0.07734 0.67119 D2 -2.91237 -0.00078 0.00000 0.01310 0.01465 -2.89772 D3 -3.01927 -0.00142 0.00000 -0.05502 -0.05453 -3.07380 D4 -0.39699 -0.00177 0.00000 0.03612 0.03747 -0.35952 D5 1.04769 -0.00306 0.00000 -0.00492 -0.00375 1.04394 D6 -0.81905 0.00171 0.00000 0.02136 0.02199 -0.79706 D7 2.96912 0.00170 0.00000 -0.00504 -0.00479 2.96433 D8 -1.56436 -0.00404 0.00000 -0.11049 -0.10829 -1.67264 D9 2.85209 0.00073 0.00000 -0.08421 -0.08255 2.76954 D10 0.35707 0.00072 0.00000 -0.11061 -0.10932 0.24774 D11 0.06912 0.00162 0.00000 0.09104 0.08916 0.15828 D12 2.25273 0.00013 0.00000 0.11354 0.11224 2.36497 D13 -2.02681 0.00096 0.00000 0.11135 0.11016 -1.91666 D14 2.21288 -0.00046 0.00000 0.11234 0.11201 2.32488 D15 -1.88670 -0.00195 0.00000 0.13484 0.13508 -1.75162 D16 0.11694 -0.00111 0.00000 0.13265 0.13300 0.24994 D17 -2.06590 0.00011 0.00000 0.11854 0.11847 -1.94743 D18 0.11771 -0.00139 0.00000 0.14104 0.14155 0.25926 D19 2.12135 -0.00055 0.00000 0.13885 0.13947 2.26082 D20 -1.13421 0.00361 0.00000 0.02609 0.02380 -1.11041 D21 1.52467 0.00237 0.00000 0.03047 0.02884 1.55351 D22 -3.05980 -0.00043 0.00000 -0.02628 -0.02758 -3.08739 D23 -0.40092 -0.00168 0.00000 -0.02190 -0.02254 -0.42347 D24 0.71183 0.00001 0.00000 0.02303 0.02170 0.73353 D25 -2.91247 -0.00123 0.00000 0.02741 0.02673 -2.88574 D26 -0.78987 0.00135 0.00000 -0.07270 -0.07235 -0.86221 D27 3.00704 0.00099 0.00000 -0.03257 -0.03221 2.97483 D28 2.84355 0.00143 0.00000 -0.08663 -0.08762 2.75593 D29 0.35727 0.00107 0.00000 -0.04650 -0.04748 0.30979 D30 -1.11046 0.00298 0.00000 -0.06773 -0.06542 -1.17588 D31 1.51182 0.00263 0.00000 0.02341 0.02658 1.53839 D32 0.06860 -0.00194 0.00000 0.01965 0.02247 0.09108 D33 2.17890 -0.00148 0.00000 0.02178 0.02244 2.20135 D34 -2.10445 -0.00054 0.00000 0.02643 0.02604 -2.07841 D35 -2.06289 -0.00008 0.00000 0.02309 0.02542 -2.03747 D36 0.04742 0.00037 0.00000 0.02522 0.02538 0.07280 D37 2.04725 0.00132 0.00000 0.02987 0.02898 2.07623 D38 2.21444 -0.00078 0.00000 0.01955 0.02201 2.23645 D39 -1.95845 -0.00032 0.00000 0.02169 0.02198 -1.93647 D40 0.04139 0.00063 0.00000 0.02634 0.02558 0.06697 D41 1.07249 -0.00369 0.00000 -0.10201 -0.10147 0.97102 D42 -1.57728 -0.00361 0.00000 -0.11594 -0.11674 -1.69402 Item Value Threshold Converged? Maximum Force 0.014537 0.000450 NO RMS Force 0.003201 0.000300 NO Maximum Displacement 0.275817 0.001800 NO RMS Displacement 0.073000 0.001200 NO Predicted change in Energy=-3.488889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637311 -0.165114 -1.137309 2 6 0 2.114771 -0.599076 0.069189 3 6 0 0.971654 -0.045697 0.595602 4 6 0 -0.397783 -0.424740 -0.850561 5 6 0 0.163230 -1.286621 -1.807700 6 6 0 1.252505 -0.747509 -2.498123 7 1 0 2.607756 0.885906 -1.368446 8 1 0 3.496366 -0.667808 -1.542637 9 1 0 1.138433 0.234620 -2.920743 10 1 0 1.816671 -1.415645 -3.126546 11 1 0 0.084846 -2.356813 -1.681884 12 1 0 2.357927 -1.605005 0.382646 13 1 0 0.825804 1.019233 0.622613 14 1 0 0.543004 -0.551454 1.443927 15 1 0 -1.208460 -0.762019 -0.230305 16 1 0 -0.496603 0.601371 -1.162046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384561 0.000000 3 C 2.406586 1.374793 0.000000 4 C 3.059645 2.681280 2.027417 0.000000 5 C 2.797906 2.793554 2.822995 1.404881 0.000000 6 C 2.026990 2.712311 3.184738 2.354165 1.397800 7 H 1.076541 2.124852 2.720698 3.319526 3.299776 8 H 1.074694 2.124032 3.366491 3.962631 3.400438 9 H 2.363696 3.253918 3.531442 2.660896 2.122277 10 H 2.488843 3.311853 4.055268 3.326530 2.118931 11 H 3.408106 3.205698 3.363723 2.157994 1.080410 12 H 2.112251 1.081330 2.097271 3.241568 3.116998 13 H 2.789545 2.141644 1.075211 2.398429 3.415024 14 H 3.346366 2.088690 1.076655 2.483105 3.355261 15 H 3.996112 3.340675 2.438880 1.075022 2.155206 16 H 3.226380 3.126706 2.379875 1.076890 2.101609 6 7 8 9 10 6 C 0.000000 7 H 2.404354 0.000000 8 H 2.440127 1.798332 0.000000 9 H 1.075266 2.234437 2.876353 0.000000 10 H 1.076849 3.002310 2.426809 1.796033 0.000000 11 H 2.149311 4.120503 3.809278 3.059468 2.443781 12 H 3.202513 3.055057 2.425096 3.972879 3.555733 13 H 3.611433 2.675340 3.829663 3.642627 4.578934 14 H 4.010186 3.773413 4.201839 4.474684 4.822684 15 H 3.346574 4.309817 4.885333 3.706703 4.238732 16 H 2.581464 3.124197 4.207074 2.429169 3.644015 11 12 13 14 15 11 H 0.000000 12 H 3.161392 0.000000 13 H 4.154205 3.048215 0.000000 14 H 3.638671 2.351646 1.794879 0.000000 15 H 2.514575 3.715569 2.835235 2.432081 0.000000 16 H 3.059276 3.924604 2.260172 3.033296 1.798253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.665099 1.404960 0.219892 2 6 0 1.305389 0.360243 -0.424781 3 6 0 1.338113 -0.903271 0.116068 4 6 0 -0.630993 -1.366416 0.252223 5 6 0 -1.385953 -0.388456 -0.416597 6 6 0 -1.293765 0.889809 0.141423 7 1 0 0.734785 1.474884 1.291897 8 1 0 0.609509 2.360913 -0.267994 9 1 0 -1.442939 0.982755 1.202227 10 1 0 -1.721732 1.703699 -0.418961 11 1 0 -1.600790 -0.499386 -1.469605 12 1 0 1.419555 0.433961 -1.497537 13 1 0 1.570758 -1.062728 1.153627 14 1 0 1.705858 -1.687311 -0.523642 15 1 0 -0.593913 -2.371769 -0.126671 16 1 0 -0.668428 -1.316235 1.327291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282142 3.9003292 2.4734056 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 231.0443107078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.595705488 A.U. after 16 cycles Convg = 0.7137D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008770725 -0.002000895 0.000674409 2 6 0.011887933 -0.001863468 -0.003595236 3 6 -0.006681627 -0.003365524 0.011646992 4 6 -0.017562739 -0.011527505 -0.011925305 5 6 0.007407596 0.019793067 0.018707876 6 6 -0.005656819 -0.013901687 -0.014616477 7 1 -0.003100330 -0.000800793 -0.000264117 8 1 0.001457676 0.000305741 0.001474249 9 1 0.002170260 0.001910521 0.003925324 10 1 0.001030353 0.001806305 -0.001391460 11 1 0.001145033 0.004603177 0.000808196 12 1 -0.001107908 0.002634571 -0.002968524 13 1 -0.000080580 -0.000139535 -0.006497316 14 1 -0.000801295 0.002529559 0.001052797 15 1 -0.001231485 -0.001137465 -0.001099323 16 1 0.002353207 0.001153933 0.004067917 ------------------------------------------------------------------- Cartesian Forces: Max 0.019793067 RMS 0.007089457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016703861 RMS 0.003767702 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21238 -0.00590 0.01172 0.01858 0.01984 Eigenvalues --- 0.02238 0.02420 0.02677 0.02737 0.02762 Eigenvalues --- 0.02854 0.03500 0.04735 0.05144 0.05579 Eigenvalues --- 0.05633 0.06053 0.06496 0.06874 0.06960 Eigenvalues --- 0.07362 0.07956 0.09479 0.11695 0.14256 Eigenvalues --- 0.14551 0.18327 0.29723 0.35421 0.35982 Eigenvalues --- 0.38080 0.38220 0.38274 0.38536 0.38633 Eigenvalues --- 0.38724 0.38874 0.38897 0.40174 0.41463 Eigenvalues --- 0.46112 0.646721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R9 R12 R1 1 0.57429 -0.57406 0.22906 -0.22770 -0.22732 R4 A13 D22 D23 D3 1 0.22477 0.09651 -0.09501 -0.09499 0.09366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06397 -0.22732 0.00006 -0.21238 2 R2 0.00342 0.00372 0.00368 -0.00590 3 R3 0.00411 0.00188 0.00089 0.01172 4 R4 -0.06325 0.22477 -0.00087 0.01858 5 R5 0.00000 0.00033 -0.00249 0.01984 6 R6 0.57094 -0.57406 -0.00028 0.02238 7 R7 -0.00342 -0.00362 -0.00136 0.02420 8 R8 -0.00412 -0.00184 0.00073 0.02677 9 R9 -0.06405 0.22906 -0.00171 0.02737 10 R10 -0.00412 -0.00192 -0.00166 0.02762 11 R11 -0.00342 -0.00361 -0.00052 0.02854 12 R12 0.06326 -0.22770 0.00113 0.03500 13 R13 0.00000 -0.00036 -0.00230 0.04735 14 R14 0.00341 0.00372 0.00733 0.05144 15 R15 0.00412 0.00196 0.00058 0.05579 16 R16 -0.57118 0.57429 0.00057 0.05633 17 A1 -0.03441 0.03061 0.00132 0.06053 18 A2 -0.05405 0.03576 -0.00459 0.06496 19 A3 -0.01560 -0.00352 -0.00065 0.06874 20 A4 0.00888 -0.00840 -0.00343 0.06960 21 A5 -0.01415 0.01209 -0.00448 0.07362 22 A6 0.00556 -0.00410 0.00135 0.07956 23 A7 -0.10349 0.08216 0.00525 0.09479 24 A8 0.03811 -0.03243 -0.00185 0.11695 25 A9 0.05050 -0.03505 -0.01352 0.14256 26 A10 -0.01665 0.01666 -0.00649 0.14551 27 A11 -0.05816 0.00845 0.01438 0.18327 28 A12 0.01703 0.00306 -0.00042 0.29723 29 A13 -0.10912 0.09651 0.00360 0.35421 30 A14 -0.05231 -0.00145 -0.00020 0.35982 31 A15 -0.02112 0.02092 0.00021 0.38080 32 A16 0.06410 -0.03854 -0.00008 0.38220 33 A17 0.03783 -0.03872 0.00009 0.38274 34 A18 0.01806 0.00150 -0.00180 0.38536 35 A19 -0.00902 0.00887 -0.00298 0.38633 36 A20 0.01293 -0.00450 0.00179 0.38724 37 A21 -0.00427 -0.00393 -0.00076 0.38874 38 A22 -0.04117 0.03992 0.00000 0.38897 39 A23 -0.06106 0.03660 0.01009 0.40174 40 A24 -0.01977 -0.00042 0.00908 0.41463 41 A25 0.10699 -0.08775 0.01405 0.46112 42 A26 0.01675 -0.01629 0.01511 0.64672 43 A27 0.05517 -0.00340 0.000001000.00000 44 A28 0.10477 -0.08876 0.000001000.00000 45 A29 0.02166 -0.02218 0.000001000.00000 46 A30 0.05565 -0.00235 0.000001000.00000 47 D1 0.01975 -0.01662 0.000001000.00000 48 D2 0.02162 -0.01851 0.000001000.00000 49 D3 -0.17005 0.09366 0.000001000.00000 50 D4 -0.16818 0.09178 0.000001000.00000 51 D5 -0.05868 0.04793 0.000001000.00000 52 D6 0.01865 -0.01686 0.000001000.00000 53 D7 -0.16979 0.09334 0.000001000.00000 54 D8 -0.05596 0.04604 0.000001000.00000 55 D9 0.02138 -0.01875 0.000001000.00000 56 D10 -0.16707 0.09146 0.000001000.00000 57 D11 -0.00382 -0.00088 0.000001000.00000 58 D12 -0.00852 -0.00215 0.000001000.00000 59 D13 -0.00355 0.00366 0.000001000.00000 60 D14 0.00166 -0.00637 0.000001000.00000 61 D15 -0.00304 -0.00764 0.000001000.00000 62 D16 0.00193 -0.00183 0.000001000.00000 63 D17 0.00177 0.00346 0.000001000.00000 64 D18 -0.00293 0.00218 0.000001000.00000 65 D19 0.00204 0.00799 0.000001000.00000 66 D20 0.05410 -0.04575 0.000001000.00000 67 D21 0.05181 -0.04573 0.000001000.00000 68 D22 0.16789 -0.09501 0.000001000.00000 69 D23 0.16560 -0.09499 0.000001000.00000 70 D24 -0.01651 0.01681 0.000001000.00000 71 D25 -0.01879 0.01683 0.000001000.00000 72 D26 -0.01550 0.01542 0.000001000.00000 73 D27 0.16686 -0.09334 0.000001000.00000 74 D28 -0.01833 0.01558 0.000001000.00000 75 D29 0.16403 -0.09318 0.000001000.00000 76 D30 -0.05516 0.04693 0.000001000.00000 77 D31 -0.05329 0.04505 0.000001000.00000 78 D32 0.00687 -0.00835 0.000001000.00000 79 D33 0.00088 0.00059 0.000001000.00000 80 D34 -0.00363 -0.00633 0.000001000.00000 81 D35 0.00641 -0.00960 0.000001000.00000 82 D36 0.00041 -0.00066 0.000001000.00000 83 D37 -0.00409 -0.00758 0.000001000.00000 84 D38 0.00727 -0.00147 0.000001000.00000 85 D39 0.00127 0.00747 0.000001000.00000 86 D40 -0.00324 0.00055 0.000001000.00000 87 D41 0.05731 -0.04854 0.000001000.00000 88 D42 0.05449 -0.04838 0.000001000.00000 RFO step: Lambda0=1.766738743D-08 Lambda=-9.81295974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.10316007 RMS(Int)= 0.00551718 Iteration 2 RMS(Cart)= 0.00640955 RMS(Int)= 0.00197482 Iteration 3 RMS(Cart)= 0.00001836 RMS(Int)= 0.00197476 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00197476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61644 0.00036 0.00000 -0.01487 -0.01753 2.59892 R2 2.03437 -0.00064 0.00000 -0.00251 -0.00251 2.03186 R3 2.03088 0.00047 0.00000 0.00013 0.00013 2.03101 R4 2.59798 0.01341 0.00000 0.06342 0.06257 2.66056 R5 2.04342 -0.00356 0.00000 -0.00071 -0.00071 2.04270 R6 3.83126 0.00372 0.00000 0.01112 0.01083 3.84210 R7 2.03185 -0.00029 0.00000 -0.00491 -0.00491 2.02695 R8 2.03458 -0.00004 0.00000 -0.00067 -0.00067 2.03392 R9 2.65484 -0.00945 0.00000 -0.06702 -0.06721 2.58763 R10 2.03150 0.00065 0.00000 -0.00232 -0.00232 2.02917 R11 2.03503 -0.00029 0.00000 0.00164 0.00164 2.03667 R12 2.64146 0.00233 0.00000 0.00688 0.00953 2.65099 R13 2.04168 -0.00455 0.00000 -0.00084 -0.00084 2.04084 R14 2.03196 -0.00003 0.00000 -0.00026 -0.00026 2.03170 R15 2.03495 0.00023 0.00000 -0.00259 -0.00259 2.03236 R16 3.83046 0.00365 0.00000 0.01981 0.02079 3.85125 A1 2.07456 0.00216 0.00000 0.02126 0.01993 2.09449 A2 2.07570 -0.00182 0.00000 0.00078 0.00137 2.07707 A3 1.97974 0.00044 0.00000 0.01781 0.01689 1.99663 A4 2.11918 0.00714 0.00000 0.03578 0.03390 2.15307 A5 2.04801 -0.00417 0.00000 -0.02726 -0.02795 2.02007 A6 2.03804 -0.00313 0.00000 0.00736 0.00841 2.04645 A7 1.78570 0.00206 0.00000 0.05238 0.04890 1.83460 A8 2.11891 -0.00062 0.00000 0.04898 0.05199 2.17090 A9 2.03047 0.00044 0.00000 -0.03552 -0.03736 1.99311 A10 1.68249 -0.00403 0.00000 -0.12120 -0.12160 1.56090 A11 1.77755 0.00046 0.00000 0.00501 0.00919 1.78674 A12 1.97301 0.00101 0.00000 0.02387 0.02203 1.99504 A13 1.90809 -0.00838 0.00000 -0.12887 -0.12958 1.77851 A14 1.72791 0.00512 0.00000 0.02366 0.02632 1.75423 A15 1.66108 -0.00127 0.00000 -0.02980 -0.02877 1.63231 A16 2.09641 0.00172 0.00000 0.06677 0.06694 2.16335 A17 2.00881 0.00193 0.00000 0.02188 0.01339 2.02220 A18 1.97864 -0.00065 0.00000 -0.00137 -0.00351 1.97514 A19 1.99445 0.01670 0.00000 0.11328 0.10852 2.10297 A20 2.09368 -0.00691 0.00000 -0.03842 -0.04054 2.05314 A21 2.08989 -0.00757 0.00000 -0.02114 -0.02201 2.06788 A22 2.05301 -0.00146 0.00000 0.03447 0.03208 2.08509 A23 2.04566 0.00448 0.00000 0.02235 0.02105 2.06670 A24 1.97461 -0.00037 0.00000 0.00371 0.00234 1.97694 A25 1.81019 -0.00372 0.00000 -0.05879 -0.06489 1.74530 A26 1.68868 -0.00272 0.00000 -0.02366 -0.02054 1.66814 A27 1.72997 0.00535 0.00000 0.01625 0.01777 1.74774 A28 1.88768 -0.00311 0.00000 -0.01902 -0.01731 1.87037 A29 1.64477 -0.00057 0.00000 -0.08181 -0.08240 1.56237 A30 1.78455 -0.00059 0.00000 0.00627 0.00666 1.79120 D1 0.67119 -0.00003 0.00000 -0.07758 -0.07830 0.59289 D2 -2.89772 -0.00134 0.00000 -0.03518 -0.03775 -2.93547 D3 -3.07380 0.00151 0.00000 -0.00093 0.00070 -3.07310 D4 -0.35952 0.00019 0.00000 0.04147 0.04124 -0.31828 D5 1.04394 -0.00212 0.00000 -0.06392 -0.06771 0.97623 D6 -0.79706 0.00168 0.00000 0.03025 0.02923 -0.76783 D7 2.96433 -0.00014 0.00000 -0.04085 -0.04399 2.92034 D8 -1.67264 -0.00055 0.00000 -0.09800 -0.10054 -1.77319 D9 2.76954 0.00324 0.00000 -0.00384 -0.00361 2.76594 D10 0.24774 0.00143 0.00000 -0.07494 -0.07682 0.17092 D11 0.15828 -0.00108 0.00000 0.12828 0.12657 0.28486 D12 2.36497 -0.00009 0.00000 0.15965 0.15890 2.52387 D13 -1.91666 -0.00014 0.00000 0.15588 0.15312 -1.76353 D14 2.32488 -0.00252 0.00000 0.15397 0.15235 2.47723 D15 -1.75162 -0.00153 0.00000 0.18533 0.18467 -1.56694 D16 0.24994 -0.00158 0.00000 0.18157 0.17890 0.42884 D17 -1.94743 -0.00251 0.00000 0.14554 0.14491 -1.80252 D18 0.25926 -0.00151 0.00000 0.17690 0.17724 0.43650 D19 2.26082 -0.00157 0.00000 0.17314 0.17146 2.43228 D20 -1.11041 0.00024 0.00000 -0.09189 -0.09378 -1.20419 D21 1.55351 0.00314 0.00000 0.01781 0.01568 1.56919 D22 -3.08739 -0.00104 0.00000 -0.06439 -0.06297 3.13283 D23 -0.42347 0.00187 0.00000 0.04531 0.04649 -0.37697 D24 0.73353 -0.00525 0.00000 -0.19246 -0.19407 0.53946 D25 -2.88574 -0.00234 0.00000 -0.08276 -0.08461 -2.97035 D26 -0.86221 0.00616 0.00000 0.10458 0.10538 -0.75684 D27 2.97483 0.00251 0.00000 0.01652 0.01652 2.99135 D28 2.75593 0.00308 0.00000 0.00039 0.00008 2.75601 D29 0.30979 -0.00057 0.00000 -0.08767 -0.08877 0.22101 D30 -1.17588 0.00478 0.00000 -0.01984 -0.01950 -1.19538 D31 1.53839 0.00347 0.00000 0.02256 0.02105 1.55944 D32 0.09108 0.00394 0.00000 0.14832 0.14810 0.23918 D33 2.20135 0.00122 0.00000 0.14560 0.14645 2.34780 D34 -2.07841 0.00057 0.00000 0.12824 0.12860 -1.94981 D35 -2.03747 0.00370 0.00000 0.15129 0.15028 -1.88719 D36 0.07280 0.00099 0.00000 0.14857 0.14863 0.22143 D37 2.07623 0.00033 0.00000 0.13121 0.13078 2.20702 D38 2.23645 0.00278 0.00000 0.13504 0.13417 2.37062 D39 -1.93647 0.00006 0.00000 0.13233 0.13252 -1.80395 D40 0.06697 -0.00059 0.00000 0.11496 0.11467 0.18164 D41 0.97102 0.00280 0.00000 0.00880 0.00807 0.97910 D42 -1.69402 -0.00028 0.00000 -0.09539 -0.09722 -1.79124 Item Value Threshold Converged? Maximum Force 0.016704 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.359492 0.001800 NO RMS Displacement 0.104410 0.001200 NO Predicted change in Energy=-7.963888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.665315 -0.109079 -1.161301 2 6 0 2.146476 -0.594911 0.016064 3 6 0 0.948197 -0.124770 0.586410 4 6 0 -0.457662 -0.361924 -0.863077 5 6 0 0.166143 -1.226067 -1.722810 6 6 0 1.272639 -0.805979 -2.475909 7 1 0 2.540305 0.927880 -1.416581 8 1 0 3.551545 -0.562352 -1.566588 9 1 0 1.253164 0.157733 -2.952122 10 1 0 1.822906 -1.543782 -3.032242 11 1 0 0.027286 -2.284281 -1.557792 12 1 0 2.475655 -1.584230 0.301274 13 1 0 0.679220 0.910744 0.662976 14 1 0 0.566193 -0.741688 1.381339 15 1 0 -1.311987 -0.621711 -0.266695 16 1 0 -0.437965 0.678049 -1.145268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375287 0.000000 3 C 2.450150 1.407906 0.000000 4 C 3.147357 2.758389 2.033149 0.000000 5 C 2.794425 2.709938 2.675250 1.369313 0.000000 6 C 2.037992 2.649164 3.153904 2.406732 1.402842 7 H 1.075211 2.127549 2.766741 3.310252 3.220234 8 H 1.074764 2.116616 3.406508 4.075395 3.453385 9 H 2.296170 3.189766 3.562867 2.749742 2.146561 10 H 2.503687 3.208929 3.984138 3.362002 2.135513 11 H 3.442079 3.134001 3.179492 2.100776 1.079967 12 H 2.085945 1.080952 2.131772 3.384390 3.091770 13 H 2.883158 2.199621 1.072614 2.289327 3.243637 14 H 3.357309 2.093517 1.076303 2.495977 3.167082 15 H 4.108776 3.470106 2.466408 1.073792 2.161108 16 H 3.201589 3.106196 2.358957 1.077759 2.079461 6 7 8 9 10 6 C 0.000000 7 H 2.394873 0.000000 8 H 2.465691 1.807180 0.000000 9 H 1.075127 2.146565 2.778630 0.000000 10 H 1.075479 3.038772 2.469725 1.796157 0.000000 11 H 2.139912 4.080831 3.922438 3.067632 2.438564 12 H 3.125008 3.043995 2.385515 3.887610 3.397065 13 H 3.626552 2.790787 3.923164 3.737027 4.581195 14 H 3.921934 3.809584 4.199376 4.478814 4.658581 15 H 3.405125 4.308552 5.034599 3.794608 4.280890 16 H 2.626615 3.001020 4.199083 2.528906 3.689003 11 12 13 14 15 11 H 0.000000 12 H 3.152889 0.000000 13 H 3.945252 3.095626 0.000000 14 H 3.362812 2.349991 1.805368 0.000000 15 H 2.494940 3.949084 2.679105 2.501593 0.000000 16 H 3.026885 3.962269 2.138222 3.067203 1.795879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.488802 -0.545735 0.293150 2 6 0 -1.201771 0.611695 -0.391963 3 6 0 -0.267033 1.564721 0.055481 4 6 0 1.468006 0.532747 0.297070 5 6 0 1.215343 -0.613482 -0.408152 6 6 0 0.273055 -1.542594 0.057477 7 1 0 -1.469972 -0.552974 1.368172 8 1 0 -2.167559 -1.255313 -0.143777 9 1 0 0.256015 -1.800898 1.100974 10 1 0 -0.002733 -2.358421 -0.586745 11 1 0 1.474364 -0.623997 -1.456544 12 1 0 -1.430794 0.601035 -1.448321 13 1 0 -0.190750 1.909185 1.068411 14 1 0 0.002472 2.299148 -0.683716 15 1 0 2.181785 1.276613 -0.003286 16 1 0 1.354374 0.461512 1.366452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107849 4.0133950 2.4835864 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 231.2947688153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.594412347 A.U. after 15 cycles Convg = 0.3789D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001611190 -0.000718782 0.001072121 2 6 -0.005530973 0.013523681 0.020949504 3 6 0.016665321 -0.016288328 0.001389445 4 6 -0.002588123 0.014004764 -0.001950961 5 6 0.004477217 -0.009779049 -0.021177430 6 6 -0.013222099 -0.005319702 -0.003233923 7 1 -0.000781447 -0.000455045 0.001292683 8 1 0.000586357 0.000950898 0.000444837 9 1 -0.003774437 -0.000484180 0.000378868 10 1 -0.001459641 -0.000473546 -0.000313588 11 1 0.003419734 0.002327701 -0.000237757 12 1 -0.004997353 0.002166909 -0.000390489 13 1 0.008267908 0.001801124 -0.000908902 14 1 -0.001849119 0.004780803 0.003000292 15 1 0.001037314 -0.005977823 -0.001559049 16 1 -0.001861850 -0.000059425 0.001244347 ------------------------------------------------------------------- Cartesian Forces: Max 0.021177430 RMS 0.007079820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020652205 RMS 0.004609297 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21210 -0.00291 0.01242 0.01884 0.01965 Eigenvalues --- 0.02255 0.02434 0.02683 0.02737 0.02839 Eigenvalues --- 0.02911 0.03546 0.04763 0.05338 0.05634 Eigenvalues --- 0.05659 0.06134 0.06527 0.06984 0.07005 Eigenvalues --- 0.07455 0.08180 0.09909 0.12228 0.14513 Eigenvalues --- 0.15230 0.19458 0.29914 0.35485 0.35969 Eigenvalues --- 0.38080 0.38221 0.38271 0.38540 0.38675 Eigenvalues --- 0.38723 0.38873 0.38899 0.40776 0.41552 Eigenvalues --- 0.46283 0.654571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R4 R9 1 0.57454 -0.57369 -0.23051 0.22749 0.22719 R1 D23 D22 D27 A13 1 -0.22578 -0.09777 -0.09652 -0.09636 0.09479 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06123 -0.22578 0.00005 -0.21210 2 R2 0.00341 0.00375 0.00204 -0.00291 3 R3 0.00411 0.00186 0.00302 0.01242 4 R4 -0.06757 0.22749 0.00052 0.01884 5 R5 0.00001 0.00026 0.00139 0.01965 6 R6 0.57223 -0.57369 0.00012 0.02255 7 R7 -0.00343 -0.00359 -0.00174 0.02434 8 R8 -0.00413 -0.00188 -0.00043 0.02683 9 R9 -0.05970 0.22719 -0.00202 0.02737 10 R10 -0.00413 -0.00191 -0.00033 0.02839 11 R11 -0.00342 -0.00362 -0.00463 0.02911 12 R12 0.06641 -0.23051 0.00428 0.03546 13 R13 0.00000 -0.00031 0.00136 0.04763 14 R14 0.00341 0.00369 0.00290 0.05338 15 R15 0.00412 0.00199 0.00137 0.05634 16 R16 -0.57345 0.57454 0.00192 0.05659 17 A1 -0.02538 0.02388 -0.00320 0.06134 18 A2 -0.05140 0.03553 -0.00072 0.06527 19 A3 -0.01270 -0.00544 0.00100 0.06984 20 A4 0.01053 -0.01130 -0.00016 0.07005 21 A5 -0.01382 0.01332 -0.00541 0.07455 22 A6 0.00300 -0.00199 -0.00737 0.08180 23 A7 -0.10757 0.08711 -0.00949 0.09909 24 A8 0.03252 -0.02853 -0.00032 0.12228 25 A9 0.05031 -0.03465 -0.00373 0.14513 26 A10 -0.01029 0.01116 -0.01434 0.15230 27 A11 -0.05981 0.00912 -0.01859 0.19458 28 A12 0.00993 0.00617 0.00031 0.29914 29 A13 -0.10432 0.09479 0.00129 0.35485 30 A14 -0.05223 -0.00200 0.00002 0.35969 31 A15 -0.01739 0.01679 -0.00002 0.38080 32 A16 0.05591 -0.03553 0.00024 0.38221 33 A17 0.02448 -0.02805 0.00021 0.38271 34 A18 0.01177 0.00561 -0.00008 0.38540 35 A19 -0.01071 0.01173 0.00367 0.38675 36 A20 0.01450 -0.00684 -0.00181 0.38723 37 A21 -0.00364 -0.00492 0.00000 0.38873 38 A22 -0.03495 0.03508 -0.00014 0.38899 39 A23 -0.05620 0.03405 0.01332 0.40776 40 A24 -0.01288 -0.00389 0.01975 0.41552 41 A25 0.10519 -0.08731 -0.00946 0.46283 42 A26 0.01070 -0.01144 0.01910 0.65457 43 A27 0.06065 -0.00672 0.000001000.00000 44 A28 0.10613 -0.09134 0.000001000.00000 45 A29 0.01811 -0.01880 0.000001000.00000 46 A30 0.05353 -0.00054 0.000001000.00000 47 D1 0.02504 -0.02063 0.000001000.00000 48 D2 0.02444 -0.02054 0.000001000.00000 49 D3 -0.16747 0.09163 0.000001000.00000 50 D4 -0.16807 0.09172 0.000001000.00000 51 D5 -0.05825 0.04813 0.000001000.00000 52 D6 0.02187 -0.01949 0.000001000.00000 53 D7 -0.16934 0.09410 0.000001000.00000 54 D8 -0.05424 0.04495 0.000001000.00000 55 D9 0.02587 -0.02266 0.000001000.00000 56 D10 -0.16534 0.09092 0.000001000.00000 57 D11 -0.00898 0.00242 0.000001000.00000 58 D12 -0.01124 0.00074 0.000001000.00000 59 D13 -0.01108 0.01009 0.000001000.00000 60 D14 0.00237 -0.00816 0.000001000.00000 61 D15 0.00010 -0.00984 0.000001000.00000 62 D16 0.00027 -0.00049 0.000001000.00000 63 D17 0.00474 0.00166 0.000001000.00000 64 D18 0.00247 -0.00003 0.000001000.00000 65 D19 0.00263 0.00932 0.000001000.00000 66 D20 0.04619 -0.04013 0.000001000.00000 67 D21 0.04601 -0.04139 0.000001000.00000 68 D22 0.17085 -0.09652 0.000001000.00000 69 D23 0.17066 -0.09777 0.000001000.00000 70 D24 -0.02169 0.02096 0.000001000.00000 71 D25 -0.02187 0.01970 0.000001000.00000 72 D26 -0.01873 0.01761 0.000001000.00000 73 D27 0.16953 -0.09636 0.000001000.00000 74 D28 -0.02227 0.01923 0.000001000.00000 75 D29 0.16599 -0.09474 0.000001000.00000 76 D30 -0.04623 0.04072 0.000001000.00000 77 D31 -0.04683 0.04081 0.000001000.00000 78 D32 0.01315 -0.01279 0.000001000.00000 79 D33 0.00099 0.00184 0.000001000.00000 80 D34 -0.00310 -0.00674 0.000001000.00000 81 D35 0.01307 -0.01496 0.000001000.00000 82 D36 0.00092 -0.00034 0.000001000.00000 83 D37 -0.00317 -0.00892 0.000001000.00000 84 D38 0.01168 -0.00519 0.000001000.00000 85 D39 -0.00047 0.00943 0.000001000.00000 86 D40 -0.00457 0.00085 0.000001000.00000 87 D41 0.05536 -0.04803 0.000001000.00000 88 D42 0.05182 -0.04641 0.000001000.00000 RFO step: Lambda0=1.390154807D-08 Lambda=-9.63645725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.09741921 RMS(Int)= 0.00415400 Iteration 2 RMS(Cart)= 0.00505177 RMS(Int)= 0.00092483 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00092476 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59892 0.00441 0.00000 0.03836 0.03862 2.63754 R2 2.03186 -0.00065 0.00000 0.00103 0.00103 2.03289 R3 2.03101 -0.00009 0.00000 -0.00178 -0.00178 2.02923 R4 2.66056 -0.02065 0.00000 -0.03898 -0.03835 2.62221 R5 2.04270 -0.00361 0.00000 -0.01705 -0.01705 2.02566 R6 3.84210 0.01521 0.00000 0.13778 0.13745 3.97955 R7 2.02695 -0.00040 0.00000 -0.00012 -0.00012 2.02683 R8 2.03392 0.00013 0.00000 0.00137 0.00137 2.03529 R9 2.58763 0.01036 0.00000 0.03051 0.02962 2.61725 R10 2.02917 -0.00024 0.00000 -0.00251 -0.00251 2.02666 R11 2.03667 -0.00042 0.00000 -0.00236 -0.00236 2.03431 R12 2.65099 -0.01470 0.00000 -0.05204 -0.05231 2.59867 R13 2.04084 -0.00276 0.00000 -0.00894 -0.00894 2.03190 R14 2.03170 -0.00053 0.00000 -0.00515 -0.00515 2.02654 R15 2.03236 -0.00026 0.00000 -0.00026 -0.00026 2.03210 R16 3.85125 0.01472 0.00000 0.12985 0.13034 3.98159 A1 2.09449 -0.00382 0.00000 -0.07750 -0.07974 2.01475 A2 2.07707 0.00108 0.00000 0.03183 0.03229 2.10936 A3 1.99663 0.00094 0.00000 0.00980 0.00944 2.00607 A4 2.15307 -0.00477 0.00000 -0.05612 -0.05717 2.09591 A5 2.02007 0.00387 0.00000 0.03630 0.03617 2.05623 A6 2.04645 -0.00016 0.00000 0.01212 0.01298 2.05943 A7 1.83460 -0.00178 0.00000 -0.03993 -0.04018 1.79442 A8 2.17090 -0.00384 0.00000 -0.05783 -0.05745 2.11345 A9 1.99311 0.00193 0.00000 0.02732 0.02734 2.02045 A10 1.56090 0.00202 0.00000 0.08193 0.08107 1.64197 A11 1.78674 0.00325 0.00000 0.02091 0.02207 1.80882 A12 1.99504 0.00009 0.00000 -0.00310 -0.00535 1.98969 A13 1.77851 0.00698 0.00000 0.01964 0.01799 1.79649 A14 1.75423 -0.00344 0.00000 -0.04083 -0.03945 1.71478 A15 1.63231 -0.00034 0.00000 -0.00777 -0.00793 1.62438 A16 2.16335 -0.00254 0.00000 -0.00023 0.00005 2.16340 A17 2.02220 -0.00093 0.00000 -0.00675 -0.00667 2.01554 A18 1.97514 0.00177 0.00000 0.02224 0.02178 1.99692 A19 2.10297 -0.00790 0.00000 -0.02646 -0.02751 2.07546 A20 2.05314 0.00469 0.00000 0.02917 0.02935 2.08248 A21 2.06788 0.00225 0.00000 0.01303 0.01280 2.08068 A22 2.08509 -0.00053 0.00000 0.02355 0.02332 2.10841 A23 2.06670 -0.00119 0.00000 0.01044 0.00899 2.07570 A24 1.97694 0.00086 0.00000 0.00599 0.00522 1.98216 A25 1.74530 0.00848 0.00000 0.06405 0.06307 1.80837 A26 1.66814 -0.00144 0.00000 0.04135 0.04499 1.71313 A27 1.74774 -0.00394 0.00000 -0.03819 -0.03900 1.70874 A28 1.87037 -0.00286 0.00000 -0.07797 -0.07967 1.79070 A29 1.56237 0.00106 0.00000 0.00725 0.00866 1.57103 A30 1.79120 0.00373 0.00000 0.00734 0.00773 1.79894 D1 0.59289 0.00197 0.00000 0.00376 0.00177 0.59467 D2 -2.93547 -0.00098 0.00000 -0.01440 -0.01670 -2.95217 D3 -3.07310 -0.00154 0.00000 -0.06868 -0.06894 3.14115 D4 -0.31828 -0.00449 0.00000 -0.08684 -0.08741 -0.40569 D5 0.97623 -0.00462 0.00000 -0.08224 -0.08346 0.89277 D6 -0.76783 -0.00435 0.00000 -0.13422 -0.13438 -0.90220 D7 2.92034 -0.00089 0.00000 -0.06810 -0.06887 2.85147 D8 -1.77319 -0.00243 0.00000 -0.06846 -0.06966 -1.84285 D9 2.76594 -0.00216 0.00000 -0.12044 -0.12058 2.64536 D10 0.17092 0.00130 0.00000 -0.05431 -0.05507 0.11585 D11 0.28486 0.00016 0.00000 0.10268 0.10286 0.38772 D12 2.52387 -0.00125 0.00000 0.09339 0.09367 2.61754 D13 -1.76353 -0.00003 0.00000 0.10827 0.10879 -1.65474 D14 2.47723 -0.00354 0.00000 0.06126 0.06025 2.53748 D15 -1.56694 -0.00495 0.00000 0.05198 0.05105 -1.51589 D16 0.42884 -0.00373 0.00000 0.06686 0.06618 0.49502 D17 -1.80252 -0.00268 0.00000 0.07939 0.07977 -1.72275 D18 0.43650 -0.00409 0.00000 0.07010 0.07057 0.50706 D19 2.43228 -0.00287 0.00000 0.08498 0.08569 2.51797 D20 -1.20419 -0.00122 0.00000 -0.12083 -0.11942 -1.32361 D21 1.56919 -0.00354 0.00000 -0.07071 -0.06976 1.49943 D22 3.13283 -0.00112 0.00000 -0.08340 -0.08257 3.05026 D23 -0.37697 -0.00344 0.00000 -0.03328 -0.03291 -0.40988 D24 0.53946 0.00181 0.00000 -0.12141 -0.12113 0.41832 D25 -2.97035 -0.00052 0.00000 -0.07128 -0.07147 -3.04182 D26 -0.75684 -0.00280 0.00000 0.00633 0.00670 -0.75013 D27 2.99135 -0.00156 0.00000 -0.06629 -0.06714 2.92421 D28 2.75601 -0.00093 0.00000 -0.04744 -0.04634 2.70967 D29 0.22101 0.00031 0.00000 -0.12006 -0.12018 0.10083 D30 -1.19538 -0.00047 0.00000 -0.06215 -0.06120 -1.25658 D31 1.55944 -0.00342 0.00000 -0.08031 -0.07967 1.47977 D32 0.23918 -0.00297 0.00000 0.09886 0.09893 0.33811 D33 2.34780 -0.00365 0.00000 0.11282 0.11357 2.46136 D34 -1.94981 -0.00218 0.00000 0.12139 0.12184 -1.82797 D35 -1.88719 -0.00051 0.00000 0.15399 0.15254 -1.73465 D36 0.22143 -0.00119 0.00000 0.16796 0.16718 0.38861 D37 2.20702 0.00028 0.00000 0.17652 0.17545 2.38246 D38 2.37062 -0.00035 0.00000 0.14114 0.14042 2.51104 D39 -1.80395 -0.00104 0.00000 0.15511 0.15506 -1.64889 D40 0.18164 0.00043 0.00000 0.16367 0.16333 0.34497 D41 0.97910 -0.00351 0.00000 -0.02391 -0.02450 0.95460 D42 -1.79124 -0.00165 0.00000 -0.07768 -0.07754 -1.86878 Item Value Threshold Converged? Maximum Force 0.020652 0.000450 NO RMS Force 0.004609 0.000300 NO Maximum Displacement 0.338419 0.001800 NO RMS Displacement 0.098398 0.001200 NO Predicted change in Energy=-6.642005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585122 -0.072220 -1.142386 2 6 0 2.153855 -0.608137 0.072048 3 6 0 0.976338 -0.158031 0.651981 4 6 0 -0.411522 -0.318930 -0.923683 5 6 0 0.174136 -1.256514 -1.758033 6 6 0 1.234483 -0.874999 -2.546177 7 1 0 2.361221 0.969085 -1.293409 8 1 0 3.494542 -0.411094 -1.601963 9 1 0 1.221171 0.061167 -3.069109 10 1 0 1.816832 -1.633777 -3.037590 11 1 0 0.006639 -2.302570 -1.574072 12 1 0 2.506600 -1.583823 0.341571 13 1 0 0.798475 0.888735 0.803686 14 1 0 0.562161 -0.788667 1.420581 15 1 0 -1.289713 -0.504879 -0.336845 16 1 0 -0.282911 0.708283 -1.218922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395725 0.000000 3 C 2.411494 1.387612 0.000000 4 C 3.014726 2.766999 2.105887 0.000000 5 C 2.755799 2.772882 2.767374 1.384990 0.000000 6 C 2.106967 2.787752 3.287689 2.377190 1.375159 7 H 1.075758 2.096450 2.640613 3.079575 3.154759 8 H 1.073820 2.153736 3.389049 3.965588 3.429896 9 H 2.364406 3.344359 3.735573 2.722684 2.133421 10 H 2.573038 3.291712 4.061673 3.341105 2.116139 11 H 3.436479 3.192390 3.239549 2.129012 1.075235 12 H 2.119726 1.071931 2.114460 3.422902 3.155290 13 H 2.811181 2.147784 1.072553 2.430299 3.399161 14 H 3.342823 2.093949 1.077028 2.581528 3.236206 15 H 3.981261 3.469296 2.496611 1.072462 2.174301 16 H 2.973324 3.055715 2.415882 1.076509 2.088051 6 7 8 9 10 6 C 0.000000 7 H 2.497921 0.000000 8 H 2.492912 1.812323 0.000000 9 H 1.072400 2.297202 2.746591 0.000000 10 H 1.075342 3.180159 2.524022 1.796842 0.000000 11 H 2.119092 4.040613 3.967861 3.049176 2.421976 12 H 3.234162 3.035068 2.475610 3.998882 3.449203 13 H 3.810833 2.616571 3.839984 3.982723 4.706965 14 H 4.024256 3.700277 4.228142 4.616690 4.707833 15 H 3.374864 4.051778 4.949587 3.753693 4.268379 16 H 2.563371 2.658007 3.958393 2.470671 3.633417 11 12 13 14 15 11 H 0.000000 12 H 3.230494 0.000000 13 H 4.057729 3.040524 0.000000 14 H 3.401243 2.361647 1.802798 0.000000 15 H 2.538297 4.004543 2.757444 2.568758 0.000000 16 H 3.045522 3.933225 2.300631 3.149917 1.806508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.546685 1.408038 0.340785 2 6 0 1.299382 0.503910 -0.410247 3 6 0 1.431141 -0.811224 0.012277 4 6 0 -0.563608 -1.394765 0.351713 5 6 0 -1.283886 -0.503733 -0.426399 6 6 0 -1.440858 0.788935 0.015677 7 1 0 0.579237 1.263354 1.406271 8 1 0 0.436854 2.428663 0.025585 9 1 0 -1.672898 0.993833 1.042427 10 1 0 -1.817870 1.529803 -0.666479 11 1 0 -1.450831 -0.727162 -1.464831 12 1 0 1.440216 0.714286 -1.451853 13 1 0 1.749295 -1.043229 1.009934 14 1 0 1.776941 -1.509412 -0.731326 15 1 0 -0.459178 -2.438097 0.126483 16 1 0 -0.514904 -1.159006 1.400960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6245861 3.7856229 2.4550301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0926838340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.593823456 A.U. after 14 cycles Convg = 0.9050D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007668342 -0.004213702 0.019477652 2 6 0.006611327 0.009878997 -0.016079962 3 6 0.001236308 -0.009132187 0.004256238 4 6 0.001308533 0.000004199 0.001281576 5 6 -0.017460698 0.004656126 0.001023092 6 6 0.011718795 -0.000771563 -0.001580613 7 1 -0.002147279 -0.000895745 -0.007404072 8 1 0.000834710 -0.000356050 0.001422486 9 1 -0.001164409 0.002695600 0.002468666 10 1 -0.001229129 -0.000108736 -0.001492266 11 1 0.001545563 0.000484864 0.002395365 12 1 -0.001174065 -0.004109325 -0.001712649 13 1 -0.002893053 0.001888523 -0.007002603 14 1 -0.001310280 0.004106851 0.002453670 15 1 -0.000328779 -0.004881730 -0.001185190 16 1 -0.003215887 0.000753880 0.001678609 ------------------------------------------------------------------- Cartesian Forces: Max 0.019477652 RMS 0.005891348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012733054 RMS 0.003232305 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21202 -0.00084 0.01196 0.01920 0.01960 Eigenvalues --- 0.02262 0.02463 0.02708 0.02803 0.02862 Eigenvalues --- 0.02996 0.04207 0.04773 0.05475 0.05632 Eigenvalues --- 0.05653 0.06219 0.06544 0.06944 0.07032 Eigenvalues --- 0.07551 0.08259 0.10176 0.12211 0.14552 Eigenvalues --- 0.16519 0.19800 0.29815 0.35585 0.36004 Eigenvalues --- 0.38081 0.38221 0.38269 0.38540 0.38699 Eigenvalues --- 0.38717 0.38876 0.38898 0.40957 0.42407 Eigenvalues --- 0.46463 0.655731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R9 R12 R1 1 0.57448 -0.56912 0.23110 -0.22888 -0.22765 R4 D22 D23 A13 D29 1 0.22339 -0.10125 -0.09948 0.09936 -0.09864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.22765 0.00200 -0.21202 2 R2 0.00341 0.00373 -0.00229 -0.00084 3 R3 0.00411 0.00184 -0.00279 0.01196 4 R4 -0.06474 0.22339 -0.00081 0.01920 5 R5 -0.00001 -0.00017 0.00259 0.01960 6 R6 0.56918 -0.56912 0.00079 0.02262 7 R7 -0.00343 -0.00369 -0.00071 0.02463 8 R8 -0.00412 -0.00179 0.00020 0.02708 9 R9 -0.06363 0.23110 0.00180 0.02803 10 R10 -0.00413 -0.00199 0.00105 0.02862 11 R11 -0.00342 -0.00361 0.00100 0.02996 12 R12 0.06408 -0.22888 -0.00803 0.04207 13 R13 0.00000 -0.00045 -0.00226 0.04773 14 R14 0.00341 0.00361 -0.00467 0.05475 15 R15 0.00412 0.00194 0.00083 0.05632 16 R16 -0.57018 0.57448 -0.00077 0.05653 17 A1 -0.03081 0.02687 0.00278 0.06219 18 A2 -0.05816 0.03952 0.00265 0.06544 19 A3 -0.01656 -0.00316 0.00250 0.06944 20 A4 0.02227 -0.02312 0.00214 0.07032 21 A5 -0.02063 0.01943 0.00182 0.07551 22 A6 -0.00134 0.00268 0.00051 0.08259 23 A7 -0.10300 0.08016 0.00383 0.10176 24 A8 0.03906 -0.03403 -0.00140 0.12211 25 A9 0.04991 -0.03352 0.00410 0.14552 26 A10 -0.01870 0.02023 0.01424 0.16519 27 A11 -0.05777 0.00865 0.00689 0.19800 28 A12 0.01682 0.00262 -0.00026 0.29815 29 A13 -0.10664 0.09936 0.00442 0.35585 30 A14 -0.04874 -0.00741 0.00475 0.36004 31 A15 -0.01992 0.01922 0.00059 0.38081 32 A16 0.05542 -0.03519 0.00014 0.38221 33 A17 0.02145 -0.02646 -0.00087 0.38269 34 A18 0.00985 0.00707 0.00006 0.38540 35 A19 -0.02343 0.02247 -0.00208 0.38699 36 A20 0.02237 -0.01276 -0.00051 0.38717 37 A21 0.00078 -0.00874 0.00112 0.38876 38 A22 -0.03154 0.03285 0.00008 0.38898 39 A23 -0.04658 0.02829 0.00759 0.40957 40 A24 -0.01092 -0.00544 -0.01647 0.42407 41 A25 0.10916 -0.09122 0.00692 0.46463 42 A26 0.01780 -0.01640 0.00755 0.65573 43 A27 0.05453 -0.00182 0.000001000.00000 44 A28 0.09974 -0.08478 0.000001000.00000 45 A29 0.02006 -0.02088 0.000001000.00000 46 A30 0.05350 -0.00129 0.000001000.00000 47 D1 0.02066 -0.01615 0.000001000.00000 48 D2 0.02095 -0.01803 0.000001000.00000 49 D3 -0.16905 0.09318 0.000001000.00000 50 D4 -0.16876 0.09130 0.000001000.00000 51 D5 -0.06064 0.04786 0.000001000.00000 52 D6 0.01684 -0.01804 0.000001000.00000 53 D7 -0.17087 0.09260 0.000001000.00000 54 D8 -0.05656 0.04595 0.000001000.00000 55 D9 0.02092 -0.01995 0.000001000.00000 56 D10 -0.16679 0.09069 0.000001000.00000 57 D11 -0.01264 0.00699 0.000001000.00000 58 D12 -0.01051 0.00163 0.000001000.00000 59 D13 -0.01038 0.01145 0.000001000.00000 60 D14 -0.00159 -0.00362 0.000001000.00000 61 D15 0.00054 -0.00899 0.000001000.00000 62 D16 0.00066 0.00083 0.000001000.00000 63 D17 -0.00105 0.00699 0.000001000.00000 64 D18 0.00107 0.00162 0.000001000.00000 65 D19 0.00120 0.01144 0.000001000.00000 66 D20 0.05139 -0.04882 0.000001000.00000 67 D21 0.05054 -0.04704 0.000001000.00000 68 D22 0.17276 -0.10125 0.000001000.00000 69 D23 0.17191 -0.09948 0.000001000.00000 70 D24 -0.02060 0.01698 0.000001000.00000 71 D25 -0.02144 0.01875 0.000001000.00000 72 D26 -0.01855 0.01800 0.000001000.00000 73 D27 0.17223 -0.09762 0.000001000.00000 74 D28 -0.02170 0.01698 0.000001000.00000 75 D29 0.16908 -0.09864 0.000001000.00000 76 D30 -0.04989 0.04415 0.000001000.00000 77 D31 -0.04960 0.04227 0.000001000.00000 78 D32 0.01743 -0.01526 0.000001000.00000 79 D33 0.00386 0.00151 0.000001000.00000 80 D34 0.00331 -0.00956 0.000001000.00000 81 D35 0.01175 -0.01117 0.000001000.00000 82 D36 -0.00182 0.00560 0.000001000.00000 83 D37 -0.00237 -0.00547 0.000001000.00000 84 D38 0.01229 -0.00375 0.000001000.00000 85 D39 -0.00128 0.01302 0.000001000.00000 86 D40 -0.00184 0.00195 0.000001000.00000 87 D41 0.05895 -0.05064 0.000001000.00000 88 D42 0.05580 -0.05166 0.000001000.00000 RFO step: Lambda0=1.886363187D-05 Lambda=-6.72438899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12379885 RMS(Int)= 0.01161591 Iteration 2 RMS(Cart)= 0.01108022 RMS(Int)= 0.00184796 Iteration 3 RMS(Cart)= 0.00010314 RMS(Int)= 0.00184531 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00184531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63754 -0.01273 0.00000 -0.00516 -0.00413 2.63340 R2 2.03289 0.00062 0.00000 -0.00089 -0.00089 2.03200 R3 2.02923 0.00021 0.00000 0.00228 0.00228 2.03150 R4 2.62221 0.00641 0.00000 0.00446 0.00346 2.62567 R5 2.02566 0.00292 0.00000 0.01009 0.01009 2.03575 R6 3.97955 -0.00090 0.00000 -0.11208 -0.11265 3.86690 R7 2.02683 0.00133 0.00000 0.00233 0.00233 2.02916 R8 2.03529 -0.00015 0.00000 -0.00102 -0.00102 2.03426 R9 2.61725 -0.00521 0.00000 0.00501 0.00606 2.62332 R10 2.02666 0.00047 0.00000 0.00245 0.00245 2.02911 R11 2.03431 -0.00013 0.00000 0.00029 0.00029 2.03459 R12 2.59867 0.01149 0.00000 0.01939 0.01879 2.61746 R13 2.03190 -0.00030 0.00000 0.00736 0.00736 2.03926 R14 2.02654 0.00116 0.00000 0.00460 0.00460 2.03114 R15 2.03210 0.00009 0.00000 -0.00025 -0.00025 2.03185 R16 3.98159 0.00224 0.00000 -0.11110 -0.11087 3.87072 A1 2.01475 0.00451 0.00000 0.04027 0.04154 2.05629 A2 2.10936 -0.00110 0.00000 -0.03988 -0.03991 2.06945 A3 2.00607 -0.00088 0.00000 -0.00846 -0.00876 1.99730 A4 2.09591 0.00604 0.00000 0.01010 0.00684 2.10275 A5 2.05623 -0.00232 0.00000 -0.01530 -0.01388 2.04235 A6 2.05943 -0.00363 0.00000 -0.00814 -0.00760 2.05183 A7 1.79442 0.00413 0.00000 0.02336 0.01591 1.81033 A8 2.11345 -0.00034 0.00000 -0.00539 -0.00546 2.10799 A9 2.02045 0.00116 0.00000 0.00631 0.00836 2.02881 A10 1.64197 -0.00523 0.00000 0.01721 0.01989 1.66186 A11 1.80882 -0.00110 0.00000 -0.04013 -0.03749 1.77133 A12 1.98969 0.00028 0.00000 -0.00278 -0.00335 1.98634 A13 1.79649 -0.00421 0.00000 0.03982 0.03604 1.83253 A14 1.71478 0.00579 0.00000 0.00491 0.00873 1.72351 A15 1.62438 -0.00130 0.00000 0.01315 0.01187 1.63625 A16 2.16340 -0.00270 0.00000 -0.02763 -0.02812 2.13528 A17 2.01554 0.00257 0.00000 0.01571 0.01562 2.03116 A18 1.99692 0.00006 0.00000 -0.01625 -0.01686 1.98006 A19 2.07546 0.00449 0.00000 -0.00857 -0.01270 2.06276 A20 2.08248 -0.00219 0.00000 -0.01220 -0.01137 2.07112 A21 2.08068 -0.00297 0.00000 -0.00372 -0.00451 2.07617 A22 2.10841 -0.00104 0.00000 -0.03615 -0.03829 2.07012 A23 2.07570 -0.00061 0.00000 0.01312 0.01480 2.09050 A24 1.98216 0.00113 0.00000 -0.01091 -0.01163 1.97053 A25 1.80837 -0.00328 0.00000 0.00235 -0.00197 1.80640 A26 1.71313 -0.00627 0.00000 0.00394 0.00364 1.71677 A27 1.70874 0.00482 0.00000 0.00808 0.01087 1.71961 A28 1.79070 0.00256 0.00000 0.05383 0.04752 1.83822 A29 1.57103 -0.00130 0.00000 0.03962 0.04346 1.61449 A30 1.79894 -0.00037 0.00000 -0.03218 -0.03051 1.76843 D1 0.59467 -0.00267 0.00000 0.08810 0.08913 0.68379 D2 -2.95217 -0.00332 0.00000 0.05013 0.04973 -2.90244 D3 3.14115 0.00157 0.00000 0.07264 0.07470 -3.06734 D4 -0.40569 0.00092 0.00000 0.03467 0.03530 -0.37039 D5 0.89277 0.00020 0.00000 0.11908 0.11802 1.01079 D6 -0.90220 0.00396 0.00000 0.08433 0.08495 -0.81725 D7 2.85147 0.00194 0.00000 0.08826 0.08662 2.93809 D8 -1.84285 0.00054 0.00000 0.15874 0.15903 -1.68382 D9 2.64536 0.00431 0.00000 0.12399 0.12596 2.77132 D10 0.11585 0.00228 0.00000 0.12791 0.12763 0.24348 D11 0.38772 0.00147 0.00000 -0.19101 -0.19051 0.19721 D12 2.61754 -0.00065 0.00000 -0.20470 -0.20403 2.41350 D13 -1.65474 -0.00009 0.00000 -0.21818 -0.21777 -1.87251 D14 2.53748 0.00042 0.00000 -0.18575 -0.18560 2.35188 D15 -1.51589 -0.00170 0.00000 -0.19943 -0.19912 -1.71501 D16 0.49502 -0.00114 0.00000 -0.21292 -0.21286 0.28216 D17 -1.72275 -0.00109 0.00000 -0.19133 -0.19081 -1.91356 D18 0.50706 -0.00322 0.00000 -0.20501 -0.20433 0.30274 D19 2.51797 -0.00266 0.00000 -0.21850 -0.21807 2.29991 D20 -1.32361 0.00606 0.00000 0.12252 0.12572 -1.19789 D21 1.49943 0.00317 0.00000 0.03690 0.03900 1.53843 D22 3.05026 0.00318 0.00000 0.09777 0.10022 -3.13271 D23 -0.40988 0.00029 0.00000 0.01216 0.01350 -0.39638 D24 0.41832 0.00317 0.00000 0.16346 0.16455 0.58287 D25 -3.04182 0.00028 0.00000 0.07785 0.07783 -2.96399 D26 -0.75013 -0.00022 0.00000 -0.00799 -0.00639 -0.75653 D27 2.92421 0.00053 0.00000 0.06641 0.06532 2.98953 D28 2.70967 0.00252 0.00000 0.07910 0.08186 2.79153 D29 0.10083 0.00327 0.00000 0.15350 0.15357 0.25440 D30 -1.25658 0.00478 0.00000 0.06648 0.06929 -1.18729 D31 1.47977 0.00413 0.00000 0.02851 0.02989 1.50966 D32 0.33811 0.00057 0.00000 -0.17972 -0.17961 0.15850 D33 2.46136 -0.00049 0.00000 -0.19926 -0.19812 2.26324 D34 -1.82797 0.00030 0.00000 -0.20380 -0.20307 -2.03104 D35 -1.73465 -0.00106 0.00000 -0.22494 -0.22492 -1.95956 D36 0.38861 -0.00212 0.00000 -0.24448 -0.24343 0.14518 D37 2.38246 -0.00133 0.00000 -0.24902 -0.24838 2.13409 D38 2.51104 0.00016 0.00000 -0.21894 -0.21923 2.29181 D39 -1.64889 -0.00090 0.00000 -0.23848 -0.23774 -1.88663 D40 0.34497 -0.00010 0.00000 -0.24302 -0.24269 0.10228 D41 0.95460 -0.00049 0.00000 0.06265 0.06207 1.01668 D42 -1.86878 0.00225 0.00000 0.14974 0.15032 -1.71846 Item Value Threshold Converged? Maximum Force 0.012733 0.000450 NO RMS Force 0.003232 0.000300 NO Maximum Displacement 0.409949 0.001800 NO RMS Displacement 0.128288 0.001200 NO Predicted change in Energy=-5.963847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.633001 -0.145822 -1.146914 2 6 0 2.128291 -0.611665 0.065607 3 6 0 0.960288 -0.076725 0.594908 4 6 0 -0.430005 -0.400747 -0.871157 5 6 0 0.187321 -1.262492 -1.767484 6 6 0 1.247239 -0.778335 -2.516262 7 1 0 2.575095 0.910022 -1.342053 8 1 0 3.499304 -0.628030 -1.562454 9 1 0 1.163831 0.199819 -2.953896 10 1 0 1.832980 -1.454869 -3.112316 11 1 0 0.107158 -2.325856 -1.602098 12 1 0 2.389999 -1.617015 0.350730 13 1 0 0.812274 0.985990 0.636688 14 1 0 0.525923 -0.608898 1.423726 15 1 0 -1.251707 -0.708012 -0.252002 16 1 0 -0.473563 0.636267 -1.157344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393538 0.000000 3 C 2.415924 1.389443 0.000000 4 C 3.085941 2.732561 2.046278 0.000000 5 C 2.759241 2.747938 2.753983 1.388199 0.000000 6 C 2.048298 2.733144 3.202184 2.379515 1.385100 7 H 1.075286 2.120536 2.707968 3.312172 3.256113 8 H 1.075025 2.128503 3.377093 3.996126 3.378433 9 H 2.354382 3.272016 3.565378 2.690501 2.121202 10 H 2.493280 3.301120 4.050233 3.354857 2.133958 11 H 3.367436 3.131241 3.257800 2.128113 1.079130 12 H 2.113385 1.077272 2.115701 3.305259 3.076411 13 H 2.788778 2.147216 1.073785 2.395807 3.350564 14 H 3.355951 2.100495 1.076486 2.494718 3.275005 15 H 4.025901 3.396255 2.451266 1.073759 2.162159 16 H 3.203516 3.134101 2.373747 1.076661 2.101030 6 7 8 9 10 6 C 0.000000 7 H 2.447962 0.000000 8 H 2.450335 1.807856 0.000000 9 H 1.074833 2.257010 2.841810 0.000000 10 H 1.075208 3.045862 2.421234 1.791885 0.000000 11 H 2.128451 4.077897 3.793527 3.053351 2.453129 12 H 3.198269 3.047243 2.422587 3.965467 3.511303 13 H 3.639111 2.651175 3.829023 3.692418 4.588536 14 H 4.009054 3.762414 4.214100 4.497169 4.795805 15 H 3.372914 4.295423 4.929076 3.736203 4.272527 16 H 2.609391 3.066493 4.188823 2.469645 3.676263 11 12 13 14 15 11 H 0.000000 12 H 3.086642 0.000000 13 H 4.059270 3.057225 0.000000 14 H 3.504129 2.375373 1.801414 0.000000 15 H 2.507327 3.801525 2.814148 2.444966 0.000000 16 H 3.051101 3.943546 2.234778 3.035018 1.797843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.683307 1.393339 0.258034 2 6 0 1.319226 0.354718 -0.419330 3 6 0 1.308987 -0.934682 0.098256 4 6 0 -0.682381 -1.373940 0.267840 5 6 0 -1.333664 -0.361744 -0.423817 6 6 0 -1.303172 0.917489 0.106404 7 1 0 0.758041 1.412874 1.330541 8 1 0 0.650388 2.363819 -0.203231 9 1 0 -1.461735 1.040880 1.162292 10 1 0 -1.674750 1.744228 -0.471960 11 1 0 -1.503930 -0.484636 -1.482320 12 1 0 1.433596 0.463148 -1.485011 13 1 0 1.536836 -1.113562 1.132230 14 1 0 1.645288 -1.715390 -0.562212 15 1 0 -0.656853 -2.387310 -0.086261 16 1 0 -0.680691 -1.295134 1.341611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689005 3.9324184 2.4746289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9418325821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598371543 A.U. after 15 cycles Convg = 0.7277D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007930756 -0.006257284 0.013526985 2 6 0.002532982 0.008905836 -0.007887202 3 6 0.006140572 -0.009134303 0.008647783 4 6 -0.005184290 0.000197385 -0.004239085 5 6 -0.006483946 0.002930791 0.003078703 6 6 0.001728525 -0.000731624 -0.007035368 7 1 -0.003470135 -0.000626219 -0.003748612 8 1 0.001425773 0.001711540 0.000855371 9 1 -0.000150892 0.001538837 0.002319099 10 1 -0.002065560 -0.001576009 -0.000244601 11 1 0.000981551 0.002794364 0.000265916 12 1 -0.001652773 0.000299127 -0.000935946 13 1 -0.000518064 0.000619994 -0.005228876 14 1 -0.000464918 0.003334411 0.001796211 15 1 -0.000389226 -0.004066502 -0.002097286 16 1 -0.000360355 0.000059655 0.000926908 ------------------------------------------------------------------- Cartesian Forces: Max 0.013526985 RMS 0.004356129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007215561 RMS 0.002231997 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21234 0.00483 0.00988 0.01838 0.01933 Eigenvalues --- 0.02253 0.02467 0.02705 0.02761 0.02853 Eigenvalues --- 0.02994 0.04499 0.04767 0.05524 0.05635 Eigenvalues --- 0.05672 0.06245 0.06707 0.06897 0.06931 Eigenvalues --- 0.07336 0.08208 0.10093 0.11908 0.14732 Eigenvalues --- 0.16747 0.20124 0.29850 0.35560 0.36045 Eigenvalues --- 0.38081 0.38221 0.38277 0.38540 0.38706 Eigenvalues --- 0.38728 0.38877 0.38898 0.41503 0.42815 Eigenvalues --- 0.46613 0.655691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R9 R12 R1 1 0.57423 -0.57160 0.23035 -0.22913 -0.22672 R4 D23 A13 D22 D27 1 0.22392 -0.09882 0.09867 -0.09837 -0.09806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06357 -0.22672 -0.00047 -0.21234 2 R2 0.00341 0.00375 -0.00041 0.00483 3 R3 0.00411 0.00180 0.00304 0.00988 4 R4 -0.06435 0.22392 0.00206 0.01838 5 R5 0.00000 -0.00009 -0.00004 0.01933 6 R6 0.57036 -0.57160 -0.00039 0.02253 7 R7 -0.00342 -0.00371 -0.00011 0.02467 8 R8 -0.00412 -0.00179 0.00009 0.02705 9 R9 -0.06324 0.23035 0.00056 0.02761 10 R10 -0.00412 -0.00188 -0.00081 0.02853 11 R11 -0.00342 -0.00358 -0.00026 0.02994 12 R12 0.06399 -0.22913 0.00173 0.04499 13 R13 0.00000 -0.00071 0.00063 0.04767 14 R14 0.00341 0.00358 -0.00261 0.05524 15 R15 0.00411 0.00209 0.00053 0.05635 16 R16 -0.57127 0.57423 -0.00112 0.05672 17 A1 -0.03529 0.03139 0.00119 0.06245 18 A2 -0.05459 0.03728 0.00245 0.06707 19 A3 -0.01736 -0.00332 -0.00146 0.06897 20 A4 0.01066 -0.00990 0.00077 0.06931 21 A5 -0.01463 0.01338 0.00046 0.07336 22 A6 0.00412 -0.00307 0.00000 0.08208 23 A7 -0.10499 0.08293 0.00057 0.10093 24 A8 0.03841 -0.03218 -0.00040 0.11908 25 A9 0.05128 -0.03558 0.00303 0.14732 26 A10 -0.01722 0.01718 0.00581 0.16747 27 A11 -0.05760 0.00889 0.00254 0.20124 28 A12 0.01639 0.00290 0.00053 0.29850 29 A13 -0.10627 0.09867 0.00322 0.35560 30 A14 -0.05068 -0.00360 0.00257 0.36045 31 A15 -0.01961 0.01986 0.00022 0.38081 32 A16 0.05665 -0.03568 0.00021 0.38221 33 A17 0.02882 -0.03324 -0.00026 0.38277 34 A18 0.01247 0.00533 -0.00005 0.38540 35 A19 -0.01111 0.00940 -0.00076 0.38706 36 A20 0.01513 -0.00552 -0.00047 0.38728 37 A21 -0.00431 -0.00373 0.00041 0.38877 38 A22 -0.03493 0.03542 0.00010 0.38898 39 A23 -0.05378 0.03093 0.00415 0.41503 40 A24 -0.01399 -0.00362 -0.00666 0.42815 41 A25 0.10772 -0.08892 0.00465 0.46613 42 A26 0.01670 -0.01782 0.01581 0.65569 43 A27 0.05684 -0.00351 0.000001000.00000 44 A28 0.10385 -0.08823 0.000001000.00000 45 A29 0.02015 -0.02050 0.000001000.00000 46 A30 0.05251 0.00165 0.000001000.00000 47 D1 0.01998 -0.01900 0.000001000.00000 48 D2 0.02118 -0.01861 0.000001000.00000 49 D3 -0.16869 0.09121 0.000001000.00000 50 D4 -0.16749 0.09160 0.000001000.00000 51 D5 -0.05907 0.04708 0.000001000.00000 52 D6 0.01786 -0.01735 0.000001000.00000 53 D7 -0.17020 0.09311 0.000001000.00000 54 D8 -0.05567 0.04265 0.000001000.00000 55 D9 0.02126 -0.02178 0.000001000.00000 56 D10 -0.16679 0.08868 0.000001000.00000 57 D11 -0.00558 0.00268 0.000001000.00000 58 D12 -0.00760 0.00045 0.000001000.00000 59 D13 -0.00595 0.00933 0.000001000.00000 60 D14 0.00080 -0.00305 0.000001000.00000 61 D15 -0.00123 -0.00528 0.000001000.00000 62 D16 0.00042 0.00360 0.000001000.00000 63 D17 0.00176 0.00636 0.000001000.00000 64 D18 -0.00027 0.00412 0.000001000.00000 65 D19 0.00138 0.01300 0.000001000.00000 66 D20 0.05287 -0.04494 0.000001000.00000 67 D21 0.05106 -0.04539 0.000001000.00000 68 D22 0.17150 -0.09837 0.000001000.00000 69 D23 0.16968 -0.09882 0.000001000.00000 70 D24 -0.01926 0.02151 0.000001000.00000 71 D25 -0.02107 0.02106 0.000001000.00000 72 D26 -0.01799 0.01315 0.000001000.00000 73 D27 0.17068 -0.09806 0.000001000.00000 74 D28 -0.02075 0.01402 0.000001000.00000 75 D29 0.16792 -0.09720 0.000001000.00000 76 D30 -0.05300 0.04517 0.000001000.00000 77 D31 -0.05180 0.04556 0.000001000.00000 78 D32 0.00979 -0.00945 0.000001000.00000 79 D33 0.00185 0.00220 0.000001000.00000 80 D34 -0.00055 -0.00619 0.000001000.00000 81 D35 0.00729 -0.00832 0.000001000.00000 82 D36 -0.00065 0.00334 0.000001000.00000 83 D37 -0.00305 -0.00506 0.000001000.00000 84 D38 0.00775 0.00025 0.000001000.00000 85 D39 -0.00019 0.01191 0.000001000.00000 86 D40 -0.00259 0.00351 0.000001000.00000 87 D41 0.05627 -0.05176 0.000001000.00000 88 D42 0.05351 -0.05089 0.000001000.00000 RFO step: Lambda0=1.018604275D-06 Lambda=-2.30728859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02638551 RMS(Int)= 0.00062837 Iteration 2 RMS(Cart)= 0.00058358 RMS(Int)= 0.00028906 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00722 0.00000 -0.01828 -0.01821 2.61520 R2 2.03200 0.00025 0.00000 0.00184 0.00184 2.03383 R3 2.03150 0.00005 0.00000 -0.00090 -0.00090 2.03060 R4 2.62567 -0.00015 0.00000 0.00726 0.00741 2.63307 R5 2.03575 -0.00093 0.00000 0.00508 0.00508 2.04083 R6 3.86690 0.00646 0.00000 -0.02250 -0.02242 3.84448 R7 2.02916 0.00048 0.00000 0.00296 0.00296 2.03212 R8 2.03426 -0.00008 0.00000 -0.00167 -0.00167 2.03259 R9 2.62332 -0.00417 0.00000 -0.00311 -0.00321 2.62010 R10 2.02911 0.00025 0.00000 0.00185 0.00185 2.03096 R11 2.03459 -0.00017 0.00000 -0.00094 -0.00094 2.03365 R12 2.61746 0.00395 0.00000 0.01765 0.01753 2.63499 R13 2.03926 -0.00279 0.00000 -0.00064 -0.00064 2.03862 R14 2.03114 0.00047 0.00000 0.00021 0.00021 2.03136 R15 2.03185 0.00000 0.00000 0.00071 0.00071 2.03256 R16 3.87072 0.00617 0.00000 -0.02489 -0.02496 3.84576 A1 2.05629 0.00168 0.00000 0.00392 0.00352 2.05981 A2 2.06945 -0.00021 0.00000 0.02730 0.02677 2.09622 A3 1.99730 -0.00029 0.00000 -0.01548 -0.01534 1.98197 A4 2.10275 0.00498 0.00000 -0.01462 -0.01462 2.08813 A5 2.04235 -0.00170 0.00000 0.00407 0.00384 2.04619 A6 2.05183 -0.00321 0.00000 -0.00241 -0.00266 2.04916 A7 1.81033 0.00193 0.00000 0.03231 0.03244 1.84277 A8 2.10799 -0.00099 0.00000 -0.03210 -0.03193 2.07607 A9 2.02881 0.00108 0.00000 0.02621 0.02564 2.05445 A10 1.66186 -0.00386 0.00000 -0.01938 -0.01911 1.64274 A11 1.77133 0.00109 0.00000 0.00531 0.00418 1.77551 A12 1.98634 0.00034 0.00000 -0.00665 -0.00657 1.97977 A13 1.83253 -0.00220 0.00000 -0.02224 -0.02225 1.81029 A14 1.72351 0.00419 0.00000 0.03442 0.03384 1.75735 A15 1.63625 -0.00116 0.00000 0.03392 0.03389 1.67015 A16 2.13528 -0.00215 0.00000 -0.04198 -0.04195 2.09333 A17 2.03116 0.00097 0.00000 0.00331 0.00346 2.03462 A18 1.98006 0.00083 0.00000 0.01758 0.01638 1.99644 A19 2.06276 0.00407 0.00000 0.00498 0.00496 2.06772 A20 2.07112 -0.00148 0.00000 -0.00434 -0.00468 2.06644 A21 2.07617 -0.00268 0.00000 -0.01332 -0.01348 2.06269 A22 2.07012 -0.00031 0.00000 0.00652 0.00650 2.07663 A23 2.09050 -0.00114 0.00000 -0.03896 -0.03906 2.05143 A24 1.97053 0.00124 0.00000 0.02132 0.02112 1.99166 A25 1.80640 -0.00036 0.00000 0.01116 0.01125 1.81765 A26 1.71677 -0.00523 0.00000 -0.06315 -0.06328 1.65349 A27 1.71961 0.00348 0.00000 0.02231 0.02158 1.74119 A28 1.83822 0.00017 0.00000 -0.00013 -0.00002 1.83820 A29 1.61449 -0.00125 0.00000 0.01365 0.01342 1.62790 A30 1.76843 0.00155 0.00000 0.01168 0.01158 1.78001 D1 0.68379 -0.00185 0.00000 -0.03627 -0.03630 0.64749 D2 -2.90244 -0.00257 0.00000 -0.06821 -0.06815 -2.97059 D3 -3.06734 0.00007 0.00000 -0.01482 -0.01512 -3.08246 D4 -0.37039 -0.00065 0.00000 -0.04676 -0.04697 -0.41736 D5 1.01079 -0.00192 0.00000 -0.01170 -0.01176 0.99903 D6 -0.81725 0.00194 0.00000 0.00337 0.00358 -0.81368 D7 2.93809 0.00105 0.00000 0.02625 0.02681 2.96490 D8 -1.68382 -0.00159 0.00000 0.01884 0.01854 -1.66528 D9 2.77132 0.00227 0.00000 0.03391 0.03388 2.80520 D10 0.24348 0.00138 0.00000 0.05679 0.05711 0.30059 D11 0.19721 0.00109 0.00000 -0.01024 -0.00997 0.18723 D12 2.41350 -0.00026 0.00000 -0.04999 -0.05030 2.36320 D13 -1.87251 0.00095 0.00000 -0.02039 -0.01985 -1.89237 D14 2.35188 -0.00080 0.00000 -0.04250 -0.04241 2.30948 D15 -1.71501 -0.00216 0.00000 -0.08225 -0.08273 -1.79774 D16 0.28216 -0.00095 0.00000 -0.05265 -0.05228 0.22988 D17 -1.91356 -0.00127 0.00000 -0.05357 -0.05352 -1.96708 D18 0.30274 -0.00263 0.00000 -0.09332 -0.09385 0.20889 D19 2.29991 -0.00142 0.00000 -0.06373 -0.06340 2.23650 D20 -1.19789 0.00306 0.00000 0.00496 0.00499 -1.19291 D21 1.53843 0.00218 0.00000 -0.03155 -0.03156 1.50688 D22 -3.13271 0.00048 0.00000 -0.00014 -0.00029 -3.13300 D23 -0.39638 -0.00040 0.00000 -0.03665 -0.03683 -0.43321 D24 0.58287 0.00081 0.00000 0.03366 0.03358 0.61645 D25 -2.96399 -0.00007 0.00000 -0.00285 -0.00297 -2.96695 D26 -0.75653 0.00087 0.00000 0.00045 0.00041 -0.75612 D27 2.98953 0.00084 0.00000 0.01306 0.01312 3.00265 D28 2.79153 0.00147 0.00000 0.03493 0.03480 2.82633 D29 0.25440 0.00143 0.00000 0.04754 0.04751 0.30191 D30 -1.18729 0.00397 0.00000 0.03117 0.03131 -1.15598 D31 1.50966 0.00326 0.00000 -0.00077 -0.00053 1.50913 D32 0.15850 -0.00020 0.00000 -0.00769 -0.00784 0.15066 D33 2.26324 -0.00093 0.00000 0.00388 0.00374 2.26698 D34 -2.03104 0.00026 0.00000 0.03067 0.03064 -2.00039 D35 -1.95956 0.00004 0.00000 0.00795 0.00774 -1.95183 D36 0.14518 -0.00068 0.00000 0.01952 0.01932 0.16450 D37 2.13409 0.00050 0.00000 0.04631 0.04623 2.18031 D38 2.29181 0.00077 0.00000 0.03389 0.03397 2.32579 D39 -1.88663 0.00004 0.00000 0.04546 0.04556 -1.84107 D40 0.10228 0.00123 0.00000 0.07225 0.07246 0.17474 D41 1.01668 -0.00065 0.00000 0.01937 0.01920 1.03588 D42 -1.71846 -0.00006 0.00000 0.05385 0.05360 -1.66486 Item Value Threshold Converged? Maximum Force 0.007216 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.091119 0.001800 NO RMS Displacement 0.026465 0.001200 NO Predicted change in Energy=-1.249293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641556 -0.165162 -1.136390 2 6 0 2.143875 -0.628096 0.069093 3 6 0 0.963556 -0.091225 0.579073 4 6 0 -0.440296 -0.389551 -0.862813 5 6 0 0.184784 -1.243276 -1.758807 6 6 0 1.256146 -0.754636 -2.505603 7 1 0 2.541893 0.883922 -1.355069 8 1 0 3.520980 -0.611220 -1.563356 9 1 0 1.182299 0.224284 -2.943521 10 1 0 1.812658 -1.459804 -3.097135 11 1 0 0.132768 -2.305374 -1.577045 12 1 0 2.391017 -1.641320 0.349467 13 1 0 0.838958 0.976844 0.588470 14 1 0 0.515629 -0.581571 1.425146 15 1 0 -1.263353 -0.743838 -0.269419 16 1 0 -0.515039 0.643652 -1.154415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383902 0.000000 3 C 2.400825 1.393363 0.000000 4 C 3.102097 2.757406 2.034412 0.000000 5 C 2.754171 2.749127 2.720181 1.386498 0.000000 6 C 2.035088 2.726378 3.168745 2.389553 1.394378 7 H 1.076258 2.114912 2.680105 3.279863 3.200615 8 H 1.074548 2.135788 3.376508 4.028846 3.401161 9 H 2.355169 3.275214 3.543453 2.709051 2.133616 10 H 2.491524 3.290356 4.013537 3.348647 2.118485 11 H 3.326965 3.093151 3.200235 2.123419 1.078794 12 H 2.109403 1.079959 2.119706 3.324587 3.077454 13 H 2.743844 2.132696 1.075353 2.368490 3.296450 14 H 3.354762 2.119488 1.075601 2.487050 3.268771 15 H 4.041636 3.425958 2.470823 1.074737 2.136543 16 H 3.258618 3.191259 2.394006 1.076163 2.101318 6 7 8 9 10 6 C 0.000000 7 H 2.379443 0.000000 8 H 2.457208 1.799289 0.000000 9 H 1.074947 2.192441 2.841188 0.000000 10 H 1.075582 3.009922 2.447639 1.804744 0.000000 11 H 2.128142 4.003095 3.788182 3.060710 2.418200 12 H 3.197744 3.050418 2.448839 3.973065 3.499502 13 H 3.570064 2.585724 3.787550 3.627560 4.524271 14 H 4.003636 3.739387 4.238414 4.492115 4.785875 15 H 3.368755 4.278802 4.957994 3.750907 4.239154 16 H 2.630212 3.072918 4.246337 2.501545 3.690103 11 12 13 14 15 11 H 0.000000 12 H 3.041727 0.000000 13 H 3.995136 3.052997 0.000000 14 H 3.482991 2.407744 1.798117 0.000000 15 H 2.469298 3.813517 2.848936 2.462246 0.000000 16 H 3.048774 3.990979 2.232033 3.036047 1.807851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.920383 1.250493 0.253922 2 6 0 1.373318 0.126013 -0.413594 3 6 0 1.103854 -1.138700 0.105397 4 6 0 -0.921793 -1.245372 0.260985 5 6 0 -1.364036 -0.127616 -0.429970 6 6 0 -1.106097 1.132215 0.109088 7 1 0 0.933410 1.239148 1.330041 8 1 0 1.076491 2.226675 -0.167210 9 1 0 -1.252091 1.287779 1.162652 10 1 0 -1.337097 1.989610 -0.497863 11 1 0 -1.504909 -0.206296 -1.496628 12 1 0 1.508650 0.206444 -1.482017 13 1 0 1.271360 -1.318229 1.152343 14 1 0 1.320679 -1.990408 -0.514681 15 1 0 -1.100838 -2.227540 -0.136947 16 1 0 -0.949425 -1.189377 1.335335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5704409 3.9596591 2.4857407 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 231.2578429794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599298799 A.U. after 15 cycles Convg = 0.5520D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008792552 0.002004572 0.004014100 2 6 -0.004387308 0.000786675 -0.001342236 3 6 0.005779964 -0.001830410 0.008267835 4 6 -0.006044694 -0.004607293 -0.004203661 5 6 0.004594732 0.007745557 -0.003773430 6 6 -0.008025101 -0.011204914 -0.004532876 7 1 -0.000877268 -0.000432421 0.000086902 8 1 0.000544421 -0.000843729 0.001357191 9 1 -0.000287015 0.000322585 0.001736660 10 1 0.000369792 0.001446445 -0.001532764 11 1 -0.000405082 0.002435878 -0.000744318 12 1 0.000047710 0.002801931 0.000005498 13 1 -0.000726187 -0.000036558 -0.003265781 14 1 0.000460584 0.001204449 0.001130322 15 1 0.000397710 -0.000201290 0.000486068 16 1 -0.000234807 0.000408523 0.002310489 ------------------------------------------------------------------- Cartesian Forces: Max 0.011204914 RMS 0.003684805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008757333 RMS 0.001815457 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21266 0.00506 0.00882 0.01613 0.02003 Eigenvalues --- 0.02261 0.02584 0.02728 0.02788 0.02967 Eigenvalues --- 0.03386 0.04496 0.05083 0.05500 0.05646 Eigenvalues --- 0.05677 0.06210 0.06716 0.06786 0.06997 Eigenvalues --- 0.07343 0.08195 0.10033 0.11732 0.14715 Eigenvalues --- 0.16906 0.20083 0.29829 0.35523 0.36046 Eigenvalues --- 0.38081 0.38222 0.38277 0.38543 0.38708 Eigenvalues --- 0.38730 0.38878 0.38898 0.41576 0.43039 Eigenvalues --- 0.46492 0.644111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.57392 -0.57196 -0.22995 0.22866 -0.22626 R4 D23 D22 D7 D10 1 0.22502 -0.10022 -0.09710 0.09602 0.09579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06319 -0.22626 0.00239 -0.21266 2 R2 0.00341 0.00381 0.00221 0.00506 3 R3 0.00411 0.00173 -0.00136 0.00882 4 R4 -0.06518 0.22502 0.00080 0.01613 5 R5 0.00001 -0.00018 -0.00013 0.02003 6 R6 0.57052 -0.57196 0.00005 0.02261 7 R7 -0.00342 -0.00347 0.00041 0.02584 8 R8 -0.00412 -0.00196 0.00002 0.02728 9 R9 -0.06220 0.22866 -0.00014 0.02788 10 R10 -0.00412 -0.00182 -0.00029 0.02967 11 R11 -0.00342 -0.00374 -0.00146 0.03386 12 R12 0.06427 -0.22995 -0.00076 0.04496 13 R13 0.00000 -0.00100 -0.00251 0.05083 14 R14 0.00341 0.00341 0.00019 0.05500 15 R15 0.00411 0.00207 0.00067 0.05646 16 R16 -0.57195 0.57392 -0.00075 0.05677 17 A1 -0.03016 0.02614 0.00052 0.06210 18 A2 -0.05666 0.04134 0.00043 0.06716 19 A3 -0.01422 -0.00523 -0.00018 0.06786 20 A4 0.00910 -0.01082 -0.00132 0.06997 21 A5 -0.01326 0.01222 0.00110 0.07343 22 A6 0.00409 -0.00281 -0.00060 0.08195 23 A7 -0.10602 0.08814 -0.00059 0.10033 24 A8 0.03828 -0.03624 -0.00013 0.11732 25 A9 0.05580 -0.03478 -0.00113 0.14715 26 A10 -0.01895 0.01534 -0.00165 0.16906 27 A11 -0.05533 0.00835 0.00154 0.20083 28 A12 0.01660 0.00194 -0.00062 0.29829 29 A13 -0.10536 0.09232 0.00351 0.35523 30 A14 -0.05475 0.00218 0.00034 0.36046 31 A15 -0.02018 0.02310 0.00011 0.38081 32 A16 0.05755 -0.03993 -0.00032 0.38222 33 A17 0.03220 -0.03414 -0.00006 0.38277 34 A18 0.01665 0.00504 -0.00068 0.38543 35 A19 -0.00941 0.01134 0.00032 0.38708 36 A20 0.01410 -0.00681 -0.00003 0.38730 37 A21 -0.00491 -0.00527 -0.00010 0.38878 38 A22 -0.03724 0.03839 -0.00015 0.38898 39 A23 -0.05438 0.02871 -0.00139 0.41576 40 A24 -0.01601 -0.00060 0.00323 0.43039 41 A25 0.10634 -0.08575 0.00439 0.46492 42 A26 0.01669 -0.02364 0.01452 0.64411 43 A27 0.05484 -0.00090 0.000001000.00000 44 A28 0.10565 -0.09165 0.000001000.00000 45 A29 0.01983 -0.01968 0.000001000.00000 46 A30 0.05479 0.00129 0.000001000.00000 47 D1 0.02118 -0.02347 0.000001000.00000 48 D2 0.02201 -0.02724 0.000001000.00000 49 D3 -0.16870 0.08894 0.000001000.00000 50 D4 -0.16786 0.08518 0.000001000.00000 51 D5 -0.05778 0.04335 0.000001000.00000 52 D6 0.01679 -0.01627 0.000001000.00000 53 D7 -0.17020 0.09602 0.000001000.00000 54 D8 -0.05399 0.04312 0.000001000.00000 55 D9 0.02058 -0.01651 0.000001000.00000 56 D10 -0.16641 0.09579 0.000001000.00000 57 D11 -0.00583 0.00198 0.000001000.00000 58 D12 -0.00769 -0.00438 0.000001000.00000 59 D13 -0.00680 0.00729 0.000001000.00000 60 D14 0.00090 -0.00849 0.000001000.00000 61 D15 -0.00096 -0.01485 0.000001000.00000 62 D16 -0.00007 -0.00318 0.000001000.00000 63 D17 0.00338 -0.00099 0.000001000.00000 64 D18 0.00152 -0.00734 0.000001000.00000 65 D19 0.00240 0.00432 0.000001000.00000 66 D20 0.05398 -0.04798 0.000001000.00000 67 D21 0.05220 -0.05110 0.000001000.00000 68 D22 0.16964 -0.09710 0.000001000.00000 69 D23 0.16786 -0.10022 0.000001000.00000 70 D24 -0.01828 0.01952 0.000001000.00000 71 D25 -0.02007 0.01640 0.000001000.00000 72 D26 -0.01761 0.01657 0.000001000.00000 73 D27 0.16956 -0.09533 0.000001000.00000 74 D28 -0.02067 0.02009 0.000001000.00000 75 D29 0.16650 -0.09181 0.000001000.00000 76 D30 -0.05168 0.04676 0.000001000.00000 77 D31 -0.05084 0.04300 0.000001000.00000 78 D32 0.00777 -0.00665 0.000001000.00000 79 D33 -0.00013 0.00579 0.000001000.00000 80 D34 -0.00248 0.00021 0.000001000.00000 81 D35 0.00806 -0.00533 0.000001000.00000 82 D36 0.00016 0.00710 0.000001000.00000 83 D37 -0.00220 0.00152 0.000001000.00000 84 D38 0.00949 0.00559 0.000001000.00000 85 D39 0.00159 0.01803 0.000001000.00000 86 D40 -0.00076 0.01245 0.000001000.00000 87 D41 0.05783 -0.04942 0.000001000.00000 88 D42 0.05477 -0.04590 0.000001000.00000 RFO step: Lambda0=2.680673239D-05 Lambda=-1.68320255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03766365 RMS(Int)= 0.00112687 Iteration 2 RMS(Cart)= 0.00113734 RMS(Int)= 0.00054536 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00054536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61520 0.00038 0.00000 0.00356 0.00378 2.61898 R2 2.03383 -0.00036 0.00000 0.00030 0.00030 2.03414 R3 2.03060 0.00026 0.00000 -0.00119 -0.00119 2.02941 R4 2.63307 -0.00137 0.00000 -0.01705 -0.01690 2.61618 R5 2.04083 -0.00262 0.00000 -0.00138 -0.00138 2.03945 R6 3.84448 0.00588 0.00000 0.06799 0.06799 3.91247 R7 2.03212 0.00002 0.00000 0.00046 0.00046 2.03258 R8 2.03259 0.00015 0.00000 -0.00118 -0.00118 2.03141 R9 2.62010 0.00060 0.00000 -0.00552 -0.00563 2.61447 R10 2.03096 0.00003 0.00000 -0.00163 -0.00163 2.02933 R11 2.03365 -0.00022 0.00000 -0.00260 -0.00260 2.03105 R12 2.63499 -0.00456 0.00000 -0.01552 -0.01576 2.61924 R13 2.03862 -0.00250 0.00000 -0.00440 -0.00440 2.03422 R14 2.03136 -0.00039 0.00000 -0.00254 -0.00254 2.02881 R15 2.03256 0.00009 0.00000 -0.00137 -0.00137 2.03119 R16 3.84576 0.00876 0.00000 0.07233 0.07230 3.91806 A1 2.05981 -0.00040 0.00000 -0.02828 -0.02864 2.03117 A2 2.09622 -0.00038 0.00000 0.01592 0.01624 2.11246 A3 1.98197 0.00064 0.00000 0.01289 0.01288 1.99485 A4 2.08813 0.00416 0.00000 0.02278 0.02214 2.11027 A5 2.04619 -0.00170 0.00000 -0.00794 -0.00789 2.03830 A6 2.04916 -0.00203 0.00000 -0.00078 -0.00078 2.04838 A7 1.84277 -0.00099 0.00000 -0.02781 -0.02817 1.81460 A8 2.07607 0.00085 0.00000 0.00464 0.00273 2.07880 A9 2.05445 -0.00042 0.00000 0.02434 0.02446 2.07891 A10 1.64274 -0.00237 0.00000 -0.05179 -0.05184 1.59091 A11 1.77551 0.00224 0.00000 0.02369 0.02392 1.79943 A12 1.97977 0.00030 0.00000 0.00419 0.00416 1.98393 A13 1.81029 0.00038 0.00000 -0.01731 -0.01758 1.79270 A14 1.75735 0.00017 0.00000 -0.06405 -0.06341 1.69395 A15 1.67015 -0.00192 0.00000 -0.02148 -0.02097 1.64917 A16 2.09333 0.00067 0.00000 0.02232 0.01990 2.11323 A17 2.03462 0.00037 0.00000 0.03535 0.03440 2.06902 A18 1.99644 -0.00032 0.00000 0.00226 -0.00037 1.99607 A19 2.06772 0.00541 0.00000 0.02183 0.02189 2.08961 A20 2.06644 -0.00282 0.00000 -0.02340 -0.02346 2.04298 A21 2.06269 -0.00245 0.00000 0.00185 0.00180 2.06449 A22 2.07663 -0.00047 0.00000 0.00859 0.00813 2.08475 A23 2.05143 0.00116 0.00000 0.02164 0.02119 2.07262 A24 1.99166 -0.00022 0.00000 0.00109 0.00051 1.99216 A25 1.81765 -0.00031 0.00000 -0.02502 -0.02519 1.79246 A26 1.65349 -0.00104 0.00000 -0.00133 -0.00204 1.65145 A27 1.74119 0.00164 0.00000 0.02625 0.02633 1.76752 A28 1.83820 -0.00120 0.00000 -0.02236 -0.02290 1.81530 A29 1.62790 -0.00131 0.00000 -0.01904 -0.01885 1.60905 A30 1.78001 0.00164 0.00000 -0.01254 -0.01197 1.76804 D1 0.64749 -0.00030 0.00000 -0.08651 -0.08622 0.56128 D2 -2.97059 0.00007 0.00000 -0.05557 -0.05531 -3.02590 D3 -3.08246 -0.00036 0.00000 -0.08164 -0.08164 3.11908 D4 -0.41736 0.00001 0.00000 -0.05070 -0.05074 -0.46809 D5 0.99903 -0.00153 0.00000 0.00379 0.00402 1.00305 D6 -0.81368 0.00163 0.00000 0.08271 0.08301 -0.73067 D7 2.96490 0.00036 0.00000 0.02688 0.02686 2.99176 D8 -1.66528 -0.00199 0.00000 -0.02531 -0.02521 -1.69049 D9 2.80520 0.00118 0.00000 0.05361 0.05377 2.85897 D10 0.30059 -0.00010 0.00000 -0.00222 -0.00237 0.29821 D11 0.18723 -0.00115 0.00000 0.04833 0.04776 0.23500 D12 2.36320 -0.00019 0.00000 0.03869 0.03838 2.40158 D13 -1.89237 -0.00099 0.00000 0.02241 0.02243 -1.86994 D14 2.30948 -0.00138 0.00000 0.02691 0.02728 2.33676 D15 -1.79774 -0.00042 0.00000 0.01727 0.01790 -1.77984 D16 0.22988 -0.00122 0.00000 0.00099 0.00194 0.23182 D17 -1.96708 -0.00130 0.00000 0.02183 0.02156 -1.94552 D18 0.20889 -0.00034 0.00000 0.01219 0.01218 0.22107 D19 2.23650 -0.00114 0.00000 -0.00409 -0.00377 2.23273 D20 -1.19291 0.00152 0.00000 -0.05031 -0.05002 -1.24293 D21 1.50688 0.00121 0.00000 -0.04917 -0.04917 1.45771 D22 -3.13300 0.00072 0.00000 0.03136 0.03233 -3.10067 D23 -0.43321 0.00041 0.00000 0.03250 0.03318 -0.40003 D24 0.61645 -0.00039 0.00000 -0.07238 -0.07280 0.54364 D25 -2.96695 -0.00069 0.00000 -0.07124 -0.07195 -3.03891 D26 -0.75612 0.00028 0.00000 0.02656 0.02669 -0.72943 D27 3.00265 -0.00044 0.00000 -0.02672 -0.02720 2.97545 D28 2.82633 0.00068 0.00000 0.03186 0.03215 2.85848 D29 0.30191 -0.00003 0.00000 -0.02142 -0.02174 0.28018 D30 -1.15598 0.00129 0.00000 -0.05885 -0.05893 -1.21491 D31 1.50913 0.00166 0.00000 -0.02791 -0.02803 1.48110 D32 0.15066 0.00016 0.00000 0.05346 0.05324 0.20390 D33 2.26698 -0.00109 0.00000 0.05061 0.05061 2.31759 D34 -2.00039 -0.00139 0.00000 0.04468 0.04461 -1.95578 D35 -1.95183 0.00101 0.00000 0.09000 0.08983 -1.86200 D36 0.16450 -0.00023 0.00000 0.08715 0.08719 0.25169 D37 2.18031 -0.00054 0.00000 0.08122 0.08119 2.26151 D38 2.32579 0.00032 0.00000 0.07254 0.07231 2.39810 D39 -1.84107 -0.00093 0.00000 0.06970 0.06968 -1.77139 D40 0.17474 -0.00123 0.00000 0.06377 0.06368 0.23842 D41 1.03588 -0.00226 0.00000 -0.00712 -0.00729 1.02859 D42 -1.66486 -0.00185 0.00000 -0.00182 -0.00183 -1.66669 Item Value Threshold Converged? Maximum Force 0.008757 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.139606 0.001800 NO RMS Displacement 0.037871 0.001200 NO Predicted change in Energy=-9.441462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640809 -0.146904 -1.135465 2 6 0 2.129274 -0.640892 0.054089 3 6 0 0.970377 -0.117602 0.601585 4 6 0 -0.443535 -0.365749 -0.890326 5 6 0 0.184878 -1.235380 -1.763804 6 6 0 1.248838 -0.788698 -2.531639 7 1 0 2.479631 0.899964 -1.327209 8 1 0 3.550674 -0.537343 -1.551402 9 1 0 1.199127 0.181351 -2.988971 10 1 0 1.823480 -1.507584 -3.086898 11 1 0 0.125687 -2.285813 -1.536078 12 1 0 2.380614 -1.659848 0.305674 13 1 0 0.822914 0.947810 0.594148 14 1 0 0.522444 -0.609416 1.446006 15 1 0 -1.245406 -0.698240 -0.258136 16 1 0 -0.482375 0.677975 -1.143896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385904 0.000000 3 C 2.410092 1.384422 0.000000 4 C 3.101800 2.754445 2.070392 0.000000 5 C 2.758838 2.727421 2.731574 1.383519 0.000000 6 C 2.073350 2.735507 3.216364 2.395187 1.386040 7 H 1.076418 2.098802 2.652081 3.215244 3.164838 8 H 1.073919 2.146789 3.386660 4.052181 3.443974 9 H 2.371008 3.286559 3.610234 2.720656 2.129992 10 H 2.515465 3.272684 4.032956 3.356794 2.123603 11 H 3.325847 3.041177 3.159785 2.104199 1.076463 12 H 2.105608 1.079231 2.110652 3.328802 3.046993 13 H 2.737645 2.126549 1.075595 2.352232 3.276179 14 H 3.371258 2.126106 1.074975 2.539869 3.287653 15 H 4.021983 3.389578 2.446622 1.073877 2.145057 16 H 3.230290 3.161532 2.406270 1.074786 2.119066 6 7 8 9 10 6 C 0.000000 7 H 2.411863 0.000000 8 H 2.514457 1.806446 0.000000 9 H 1.073602 2.217554 2.848315 0.000000 10 H 1.074859 3.053412 2.506455 1.803305 0.000000 11 H 2.119897 3.966592 3.845506 3.057789 2.427588 12 H 3.176501 3.037886 2.465317 3.954821 3.441384 13 H 3.601030 2.537441 3.774883 3.683441 4.536539 14 H 4.047400 3.714771 4.261435 4.555462 4.800689 15 H 3.376130 4.192025 4.969991 3.769202 4.251470 16 H 2.659710 2.975964 4.231849 2.545267 3.724096 11 12 13 14 15 11 H 0.000000 12 H 2.978016 0.000000 13 H 3.934502 3.051152 0.000000 14 H 3.443915 2.420033 1.800249 0.000000 15 H 2.456303 3.793494 2.777376 2.457089 0.000000 16 H 3.050834 3.970312 2.190294 3.061802 1.805756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.751006 1.360441 0.278446 2 6 0 1.328074 0.308028 -0.414483 3 6 0 1.270321 -0.984496 0.078132 4 6 0 -0.756934 -1.350135 0.285660 5 6 0 -1.328303 -0.310317 -0.425986 6 6 0 -1.277294 0.978831 0.080573 7 1 0 0.749576 1.282553 1.352042 8 1 0 0.812330 2.366763 -0.091495 9 1 0 -1.452068 1.141960 1.127217 10 1 0 -1.584618 1.794181 -0.548774 11 1 0 -1.416848 -0.436651 -1.491336 12 1 0 1.432914 0.427841 -1.481907 13 1 0 1.430100 -1.151694 1.128571 14 1 0 1.601948 -1.796415 -0.543464 15 1 0 -0.751004 -2.350933 -0.103677 16 1 0 -0.743558 -1.291717 1.358774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5549652 3.9303640 2.4741717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9703851314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599443419 A.U. after 16 cycles Convg = 0.4146D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539069 0.004118909 0.007078379 2 6 0.003550702 -0.002779065 -0.000288906 3 6 0.004511366 0.004004459 0.003120222 4 6 -0.004338095 -0.005552316 -0.000221624 5 6 -0.004310647 0.006062160 0.000714812 6 6 0.001902608 -0.004182972 -0.002298710 7 1 0.001473967 -0.000099315 -0.002047247 8 1 -0.001187420 -0.002580901 0.000070999 9 1 -0.000775210 0.000992786 0.000835744 10 1 -0.001221616 0.000202687 -0.001621495 11 1 -0.000559348 0.000093340 -0.002216147 12 1 0.001118123 0.002466203 0.001690748 13 1 0.000910590 -0.000311906 -0.000833159 14 1 0.000451398 -0.000537657 -0.000332836 15 1 -0.001525273 -0.001685278 -0.002606651 16 1 -0.000540213 -0.000211136 -0.001044128 ------------------------------------------------------------------- Cartesian Forces: Max 0.007078379 RMS 0.002572980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008967209 RMS 0.001697311 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21289 0.00512 0.00966 0.01637 0.02035 Eigenvalues --- 0.02272 0.02614 0.02729 0.02888 0.02994 Eigenvalues --- 0.03624 0.04552 0.05305 0.05517 0.05653 Eigenvalues --- 0.05718 0.06236 0.06711 0.06819 0.07054 Eigenvalues --- 0.07370 0.08234 0.10090 0.11860 0.15056 Eigenvalues --- 0.16949 0.20319 0.29908 0.35605 0.36041 Eigenvalues --- 0.38081 0.38224 0.38277 0.38546 0.38708 Eigenvalues --- 0.38728 0.38878 0.38899 0.41461 0.43053 Eigenvalues --- 0.46573 0.648791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R9 R12 R1 1 0.57429 -0.56816 -0.22985 0.22931 0.22663 R4 D23 D22 A13 D3 1 -0.22525 0.10297 0.10165 -0.09589 -0.09565 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06394 0.22663 0.00208 -0.21289 2 R2 0.00343 -0.00373 0.00030 0.00512 3 R3 0.00414 -0.00186 0.00005 0.00966 4 R4 -0.06537 -0.22525 -0.00016 0.01637 5 R5 -0.00001 0.00024 0.00036 0.02035 6 R6 0.57182 0.57429 0.00004 0.02272 7 R7 -0.00340 0.00354 0.00040 0.02614 8 R8 -0.00410 0.00180 -0.00013 0.02729 9 R9 -0.06215 -0.22985 0.00071 0.02888 10 R10 -0.00409 0.00177 -0.00085 0.02994 11 R11 -0.00340 0.00354 0.00280 0.03624 12 R12 0.06449 0.22931 0.00182 0.04552 13 R13 0.00000 0.00084 0.00305 0.05305 14 R14 0.00344 -0.00355 0.00045 0.05517 15 R15 0.00414 -0.00212 0.00046 0.05653 16 R16 -0.56955 -0.56816 0.00135 0.05718 17 A1 -0.02766 -0.02617 -0.00060 0.06236 18 A2 -0.05896 -0.04107 -0.00067 0.06711 19 A3 -0.01490 0.00517 0.00114 0.06819 20 A4 0.01289 0.01431 0.00136 0.07054 21 A5 -0.01507 -0.01434 -0.00068 0.07370 22 A6 0.00286 0.00193 0.00108 0.08234 23 A7 -0.10625 -0.08857 -0.00083 0.10090 24 A8 0.03208 0.03071 -0.00033 0.11860 25 A9 0.05424 0.03630 -0.00434 0.15056 26 A10 -0.01799 -0.01905 0.00388 0.16949 27 A11 -0.05306 -0.00504 -0.00481 0.20319 28 A12 0.01323 -0.00357 0.00015 0.29908 29 A13 -0.10679 -0.09589 0.00367 0.35605 30 A14 -0.05260 -0.00286 0.00016 0.36041 31 A15 -0.01565 -0.02023 -0.00002 0.38081 32 A16 0.04896 0.03464 0.00043 0.38224 33 A17 0.02632 0.03206 -0.00010 0.38277 34 A18 0.01010 -0.00877 0.00027 0.38546 35 A19 -0.01242 -0.01337 -0.00036 0.38708 36 A20 0.01597 0.00705 0.00039 0.38728 37 A21 -0.00348 0.00617 0.00005 0.38878 38 A22 -0.03420 -0.03498 0.00031 0.38899 39 A23 -0.04978 -0.02636 0.00089 0.41461 40 A24 -0.01271 0.00320 -0.00325 0.43053 41 A25 0.10629 0.08728 0.00276 0.46573 42 A26 0.01899 0.02225 0.01133 0.64879 43 A27 0.05396 0.00111 0.000001000.00000 44 A28 0.10362 0.08973 0.000001000.00000 45 A29 0.02028 0.01830 0.000001000.00000 46 A30 0.05352 -0.00272 0.000001000.00000 47 D1 0.01933 0.01579 0.000001000.00000 48 D2 0.02143 0.02061 0.000001000.00000 49 D3 -0.17046 -0.09565 0.000001000.00000 50 D4 -0.16837 -0.09084 0.000001000.00000 51 D5 -0.05462 -0.04313 0.000001000.00000 52 D6 0.02015 0.02268 0.000001000.00000 53 D7 -0.16961 -0.09436 0.000001000.00000 54 D8 -0.05236 -0.04401 0.000001000.00000 55 D9 0.02241 0.02180 0.000001000.00000 56 D10 -0.16735 -0.09524 0.000001000.00000 57 D11 -0.01084 -0.00301 0.000001000.00000 58 D12 -0.00956 0.00399 0.000001000.00000 59 D13 -0.00964 -0.00887 0.000001000.00000 60 D14 -0.00073 0.00833 0.000001000.00000 61 D15 0.00055 0.01534 0.000001000.00000 62 D16 0.00047 0.00248 0.000001000.00000 63 D17 0.00135 -0.00106 0.000001000.00000 64 D18 0.00262 0.00594 0.000001000.00000 65 D19 0.00255 -0.00692 0.000001000.00000 66 D20 0.05191 0.04577 0.000001000.00000 67 D21 0.05137 0.04710 0.000001000.00000 68 D22 0.17105 0.10165 0.000001000.00000 69 D23 0.17051 0.10297 0.000001000.00000 70 D24 -0.02227 -0.02523 0.000001000.00000 71 D25 -0.02281 -0.02391 0.000001000.00000 72 D26 -0.01657 -0.01580 0.000001000.00000 73 D27 0.17347 0.09502 0.000001000.00000 74 D28 -0.02083 -0.01727 0.000001000.00000 75 D29 0.16921 0.09355 0.000001000.00000 76 D30 -0.05239 -0.04970 0.000001000.00000 77 D31 -0.05030 -0.04489 0.000001000.00000 78 D32 0.00833 0.01089 0.000001000.00000 79 D33 -0.00093 -0.00253 0.000001000.00000 80 D34 -0.00188 0.00477 0.000001000.00000 81 D35 0.00890 0.01299 0.000001000.00000 82 D36 -0.00036 -0.00043 0.000001000.00000 83 D37 -0.00131 0.00687 0.000001000.00000 84 D38 0.00932 0.00162 0.000001000.00000 85 D39 0.00006 -0.01180 0.000001000.00000 86 D40 -0.00089 -0.00450 0.000001000.00000 87 D41 0.05994 0.04941 0.000001000.00000 88 D42 0.05569 0.04793 0.000001000.00000 RFO step: Lambda0=2.031224553D-05 Lambda=-1.24762445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01617580 RMS(Int)= 0.00029068 Iteration 2 RMS(Cart)= 0.00026667 RMS(Int)= 0.00013614 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61898 -0.00207 0.00000 -0.00945 -0.00940 2.60957 R2 2.03414 0.00005 0.00000 -0.00133 -0.00133 2.03280 R3 2.02941 -0.00010 0.00000 -0.00029 -0.00029 2.02913 R4 2.61618 0.00075 0.00000 0.01077 0.01074 2.62692 R5 2.03945 -0.00167 0.00000 -0.00463 -0.00463 2.03482 R6 3.91247 0.00897 0.00000 0.03233 0.03232 3.94479 R7 2.03258 -0.00043 0.00000 -0.00157 -0.00157 2.03101 R8 2.03141 -0.00020 0.00000 -0.00044 -0.00044 2.03097 R9 2.61447 -0.00315 0.00000 -0.00300 -0.00297 2.61150 R10 2.02933 0.00013 0.00000 0.00083 0.00083 2.03016 R11 2.03105 0.00006 0.00000 0.00070 0.00070 2.03175 R12 2.61924 0.00173 0.00000 0.00716 0.00713 2.62637 R13 2.03422 -0.00053 0.00000 0.00463 0.00463 2.03885 R14 2.02881 0.00058 0.00000 0.00112 0.00112 2.02993 R15 2.03119 0.00005 0.00000 0.00037 0.00037 2.03156 R16 3.91806 0.00547 0.00000 0.01864 0.01863 3.93670 A1 2.03117 0.00161 0.00000 0.01492 0.01475 2.04592 A2 2.11246 -0.00143 0.00000 0.01038 0.00999 2.12245 A3 1.99485 0.00018 0.00000 -0.00106 -0.00163 1.99321 A4 2.11027 -0.00084 0.00000 -0.01631 -0.01635 2.09392 A5 2.03830 0.00112 0.00000 0.01446 0.01447 2.05277 A6 2.04838 -0.00047 0.00000 -0.00034 -0.00032 2.04806 A7 1.81460 0.00136 0.00000 0.01075 0.01067 1.82527 A8 2.07880 0.00047 0.00000 -0.00250 -0.00265 2.07615 A9 2.07891 -0.00151 0.00000 -0.00778 -0.00772 2.07119 A10 1.59091 -0.00087 0.00000 0.01194 0.01198 1.60289 A11 1.79943 0.00011 0.00000 -0.01545 -0.01543 1.78400 A12 1.98393 0.00075 0.00000 0.00684 0.00689 1.99083 A13 1.79270 0.00017 0.00000 -0.00734 -0.00726 1.78544 A14 1.69395 0.00377 0.00000 0.04539 0.04546 1.73941 A15 1.64917 -0.00130 0.00000 0.00811 0.00798 1.65715 A16 2.11323 -0.00067 0.00000 -0.01136 -0.01171 2.10152 A17 2.06902 -0.00116 0.00000 -0.01538 -0.01553 2.05348 A18 1.99607 0.00056 0.00000 0.00537 0.00464 2.00072 A19 2.08961 0.00166 0.00000 0.00363 0.00360 2.09321 A20 2.04298 0.00059 0.00000 0.01378 0.01378 2.05675 A21 2.06449 -0.00224 0.00000 -0.01020 -0.01033 2.05416 A22 2.08475 -0.00039 0.00000 0.00489 0.00488 2.08964 A23 2.07262 -0.00052 0.00000 -0.01021 -0.01023 2.06239 A24 1.99216 0.00028 0.00000 0.00189 0.00192 1.99408 A25 1.79246 0.00171 0.00000 0.00353 0.00359 1.79606 A26 1.65145 -0.00223 0.00000 -0.00543 -0.00549 1.64596 A27 1.76752 -0.00016 0.00000 -0.04134 -0.04129 1.72623 A28 1.81530 0.00068 0.00000 0.00378 0.00372 1.81902 A29 1.60905 -0.00121 0.00000 -0.01002 -0.00995 1.59911 A30 1.76804 0.00168 0.00000 0.01316 0.01319 1.78124 D1 0.56128 0.00114 0.00000 -0.00059 -0.00061 0.56066 D2 -3.02590 0.00061 0.00000 -0.00569 -0.00576 -3.03166 D3 3.11908 0.00190 0.00000 0.04340 0.04355 -3.12055 D4 -0.46809 0.00136 0.00000 0.03831 0.03841 -0.42968 D5 1.00305 -0.00066 0.00000 0.00362 0.00366 1.00671 D6 -0.73067 -0.00061 0.00000 -0.01630 -0.01624 -0.74691 D7 2.99176 -0.00033 0.00000 -0.01210 -0.01207 2.97968 D8 -1.69049 -0.00051 0.00000 0.00515 0.00515 -1.68534 D9 2.85897 -0.00046 0.00000 -0.01476 -0.01475 2.84422 D10 0.29821 -0.00018 0.00000 -0.01056 -0.01058 0.28763 D11 0.23500 -0.00206 0.00000 -0.00787 -0.00791 0.22708 D12 2.40158 -0.00137 0.00000 -0.00605 -0.00617 2.39542 D13 -1.86994 -0.00048 0.00000 0.00742 0.00758 -1.86236 D14 2.33676 -0.00159 0.00000 -0.00508 -0.00505 2.33171 D15 -1.77984 -0.00091 0.00000 -0.00326 -0.00330 -1.78314 D16 0.23182 -0.00001 0.00000 0.01022 0.01044 0.24227 D17 -1.94552 -0.00103 0.00000 0.00318 0.00314 -1.94238 D18 0.22107 -0.00034 0.00000 0.00500 0.00489 0.22596 D19 2.23273 0.00055 0.00000 0.01847 0.01863 2.25136 D20 -1.24293 0.00368 0.00000 0.01062 0.01057 -1.23236 D21 1.45771 0.00314 0.00000 0.02549 0.02555 1.48326 D22 -3.10067 -0.00083 0.00000 -0.03580 -0.03571 -3.13638 D23 -0.40003 -0.00138 0.00000 -0.02093 -0.02073 -0.42076 D24 0.54364 0.00183 0.00000 0.01044 0.01035 0.55400 D25 -3.03891 0.00128 0.00000 0.02531 0.02533 -3.01357 D26 -0.72943 -0.00010 0.00000 0.00469 0.00467 -0.72476 D27 2.97545 0.00102 0.00000 0.01072 0.01065 2.98610 D28 2.85848 -0.00027 0.00000 -0.01638 -0.01629 2.84219 D29 0.28018 0.00085 0.00000 -0.01035 -0.01031 0.26987 D30 -1.21491 0.00227 0.00000 -0.00120 -0.00119 -1.21610 D31 1.48110 0.00173 0.00000 -0.00629 -0.00634 1.47476 D32 0.20390 0.00070 0.00000 0.01448 0.01444 0.21834 D33 2.31759 0.00004 0.00000 0.01720 0.01715 2.33474 D34 -1.95578 0.00027 0.00000 0.01855 0.01847 -1.93731 D35 -1.86200 -0.00068 0.00000 -0.00026 -0.00012 -1.86212 D36 0.25169 -0.00134 0.00000 0.00246 0.00259 0.25428 D37 2.26151 -0.00111 0.00000 0.00381 0.00391 2.26541 D38 2.39810 -0.00025 0.00000 0.00997 0.00995 2.40805 D39 -1.77139 -0.00091 0.00000 0.01269 0.01266 -1.75873 D40 0.23842 -0.00068 0.00000 0.01404 0.01398 0.25240 D41 1.02859 -0.00127 0.00000 -0.00325 -0.00324 1.02535 D42 -1.66669 -0.00144 0.00000 -0.02432 -0.02420 -1.69089 Item Value Threshold Converged? Maximum Force 0.008967 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.063406 0.001800 NO RMS Displacement 0.016168 0.001200 NO Predicted change in Energy=-6.254001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646303 -0.138313 -1.122209 2 6 0 2.148542 -0.639810 0.064254 3 6 0 0.982096 -0.112386 0.606127 4 6 0 -0.453576 -0.367801 -0.887606 5 6 0 0.178977 -1.234245 -1.758774 6 6 0 1.249773 -0.788634 -2.524549 7 1 0 2.481895 0.905698 -1.322631 8 1 0 3.534323 -0.538761 -1.573917 9 1 0 1.210362 0.182943 -2.981030 10 1 0 1.812671 -1.515720 -3.081538 11 1 0 0.115306 -2.291424 -1.552922 12 1 0 2.397674 -1.655588 0.320350 13 1 0 0.843529 0.953410 0.605266 14 1 0 0.530498 -0.612379 1.443464 15 1 0 -1.278959 -0.705427 -0.288522 16 1 0 -0.491984 0.672069 -1.158084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380928 0.000000 3 C 2.399458 1.390107 0.000000 4 C 3.117203 2.784070 2.087494 0.000000 5 C 2.773803 2.748813 2.737941 1.381948 0.000000 6 C 2.083211 2.744419 3.214046 2.399600 1.389815 7 H 1.075713 2.103134 2.646884 3.229247 3.173801 8 H 1.073768 2.148069 3.383525 4.050134 3.431649 9 H 2.370727 3.291027 3.606525 2.730281 2.136841 10 H 2.535974 3.282687 4.032130 3.356625 2.120823 11 H 3.350723 3.078495 3.187636 2.113432 1.078914 12 H 2.108297 1.076780 2.113528 3.353681 3.069675 13 H 2.725073 2.129344 1.074767 2.378392 3.288791 14 H 3.359174 2.126274 1.074741 2.542068 3.280947 15 H 4.052695 3.446233 2.502892 1.074314 2.137022 16 H 3.241427 3.191789 2.429140 1.075157 2.108328 6 7 8 9 10 6 C 0.000000 7 H 2.415262 0.000000 8 H 2.487027 1.804775 0.000000 9 H 1.074193 2.211212 2.810982 0.000000 10 H 1.075056 3.066738 2.488264 1.805085 0.000000 11 H 2.118833 3.984390 3.842127 3.059596 2.412350 12 H 3.187904 3.044120 2.475382 3.960936 3.454654 13 H 3.604926 2.530475 3.770382 3.686422 4.541846 14 H 4.036527 3.709958 4.258283 4.546527 4.789117 15 H 3.376570 4.220086 4.984747 3.772999 4.244489 16 H 2.652281 2.987576 4.224946 2.541723 3.714502 11 12 13 14 15 11 H 0.000000 12 H 3.020371 0.000000 13 H 3.964471 3.050150 0.000000 14 H 3.459755 2.415785 1.803403 0.000000 15 H 2.461314 3.845928 2.838231 2.506506 0.000000 16 H 3.050735 3.994230 2.229832 3.076253 1.809133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.897922 1.272182 0.282010 2 6 0 1.366804 0.178950 -0.419385 3 6 0 1.168481 -1.103348 0.079389 4 6 0 -0.901945 -1.272896 0.284861 5 6 0 -1.358725 -0.178039 -0.423955 6 6 0 -1.168588 1.103051 0.080272 7 1 0 0.880681 1.197941 1.355020 8 1 0 1.019732 2.272752 -0.088121 9 1 0 -1.316836 1.290746 1.127498 10 1 0 -1.401282 1.938284 -0.555326 11 1 0 -1.481958 -0.283933 -1.490564 12 1 0 1.484808 0.282547 -1.484654 13 1 0 1.322041 -1.283363 1.127787 14 1 0 1.404201 -1.943064 -0.548610 15 1 0 -1.040566 -2.266271 -0.100032 16 1 0 -0.894508 -1.205038 1.357848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588544 3.8816358 2.4575897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4576512685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600043405 A.U. after 15 cycles Convg = 0.7080D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003511325 0.001529418 0.001175991 2 6 -0.004395522 0.000864206 0.000471961 3 6 0.004358344 0.000071971 0.002759289 4 6 -0.003540535 -0.004369497 -0.000929638 5 6 0.002636716 0.004164648 -0.003544401 6 6 -0.003270881 -0.005621782 -0.000999618 7 1 0.000767709 0.000012140 -0.000985228 8 1 0.000352048 -0.001677202 0.002068788 9 1 -0.001063505 0.000510270 0.001169316 10 1 -0.000138275 0.000877161 -0.001293487 11 1 -0.001075643 0.002181122 -0.001225926 12 1 0.001742760 0.001052769 0.000995576 13 1 -0.000263346 0.000022452 -0.001436428 14 1 0.000302118 0.000560328 0.000573091 15 1 0.000412597 -0.000566618 0.000094777 16 1 -0.000335909 0.000388614 0.001105937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621782 RMS 0.002076731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005004408 RMS 0.001240597 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21351 0.00759 0.01132 0.01703 0.02028 Eigenvalues --- 0.02271 0.02629 0.02732 0.02868 0.02960 Eigenvalues --- 0.03710 0.04482 0.05505 0.05638 0.05654 Eigenvalues --- 0.05989 0.06648 0.06751 0.06931 0.07329 Eigenvalues --- 0.07367 0.08251 0.10198 0.11879 0.14634 Eigenvalues --- 0.17240 0.20319 0.29897 0.35440 0.36106 Eigenvalues --- 0.38081 0.38224 0.38278 0.38546 0.38711 Eigenvalues --- 0.38728 0.38878 0.38899 0.41517 0.43363 Eigenvalues --- 0.46486 0.641351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.57261 -0.56707 -0.23034 0.22972 -0.22583 R4 D23 D22 D3 D4 1 0.22470 -0.10441 -0.10422 0.10003 0.09534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06296 -0.22583 0.00069 -0.21351 2 R2 0.00342 0.00361 -0.00052 0.00759 3 R3 0.00412 0.00179 -0.00007 0.01132 4 R4 -0.06514 0.22470 -0.00071 0.01703 5 R5 0.00000 -0.00024 -0.00031 0.02028 6 R6 0.57073 -0.56707 -0.00002 0.02271 7 R7 -0.00342 -0.00359 0.00007 0.02629 8 R8 -0.00412 -0.00186 -0.00003 0.02732 9 R9 -0.06275 0.22972 -0.00074 0.02868 10 R10 -0.00412 -0.00177 0.00007 0.02960 11 R11 -0.00342 -0.00339 -0.00037 0.03710 12 R12 0.06500 -0.23034 0.00046 0.04482 13 R13 0.00000 -0.00124 0.00006 0.05505 14 R14 0.00342 0.00359 0.00010 0.05638 15 R15 0.00412 0.00215 0.00012 0.05654 16 R16 -0.57072 0.57261 0.00004 0.05989 17 A1 -0.02654 0.02734 0.00071 0.06648 18 A2 -0.05389 0.03922 -0.00032 0.06751 19 A3 -0.01197 -0.00693 0.00044 0.06931 20 A4 0.01208 -0.01503 -0.00066 0.07329 21 A5 -0.01516 0.01520 -0.00012 0.07367 22 A6 0.00331 -0.00199 0.00107 0.08251 23 A7 -0.10532 0.08918 0.00061 0.10198 24 A8 0.03406 -0.03266 0.00005 0.11879 25 A9 0.05322 -0.03563 -0.00196 0.14634 26 A10 -0.01961 0.01930 -0.00068 0.17240 27 A11 -0.05345 0.00428 -0.00018 0.20319 28 A12 0.01374 0.00428 0.00019 0.29897 29 A13 -0.10614 0.09484 0.00265 0.35440 30 A14 -0.05438 0.01028 0.00169 0.36106 31 A15 -0.01751 0.02085 -0.00003 0.38081 32 A16 0.05394 -0.04038 -0.00002 0.38224 33 A17 0.02765 -0.03408 0.00005 0.38278 34 A18 0.01332 0.00753 0.00005 0.38546 35 A19 -0.01208 0.01625 0.00016 0.38711 36 A20 0.01553 -0.00701 0.00003 0.38728 37 A21 -0.00360 -0.00847 0.00016 0.38878 38 A22 -0.03349 0.03566 0.00003 0.38899 39 A23 -0.05163 0.02527 -0.00081 0.41517 40 A24 -0.01296 -0.00208 0.00173 0.43363 41 A25 0.10617 -0.08508 0.00232 0.46486 42 A26 0.01757 -0.02541 0.01034 0.64135 43 A27 0.05279 -0.00472 0.000001000.00000 44 A28 0.10524 -0.09096 0.000001000.00000 45 A29 0.01888 -0.01975 0.000001000.00000 46 A30 0.05392 0.00566 0.000001000.00000 47 D1 0.02087 -0.01952 0.000001000.00000 48 D2 0.02209 -0.02422 0.000001000.00000 49 D3 -0.17110 0.10003 0.000001000.00000 50 D4 -0.16987 0.09534 0.000001000.00000 51 D5 -0.05745 0.04387 0.000001000.00000 52 D6 0.01791 -0.02179 0.000001000.00000 53 D7 -0.17112 0.09373 0.000001000.00000 54 D8 -0.05402 0.04422 0.000001000.00000 55 D9 0.02134 -0.02144 0.000001000.00000 56 D10 -0.16769 0.09408 0.000001000.00000 57 D11 -0.00934 0.00044 0.000001000.00000 58 D12 -0.00916 -0.00580 0.000001000.00000 59 D13 -0.00926 0.00863 0.000001000.00000 60 D14 0.00003 -0.01064 0.000001000.00000 61 D15 0.00021 -0.01688 0.000001000.00000 62 D16 0.00011 -0.00245 0.000001000.00000 63 D17 0.00191 -0.00073 0.000001000.00000 64 D18 0.00209 -0.00697 0.000001000.00000 65 D19 0.00199 0.00746 0.000001000.00000 66 D20 0.05253 -0.04296 0.000001000.00000 67 D21 0.05141 -0.04315 0.000001000.00000 68 D22 0.17037 -0.10422 0.000001000.00000 69 D23 0.16925 -0.10441 0.000001000.00000 70 D24 -0.02078 0.02549 0.000001000.00000 71 D25 -0.02190 0.02530 0.000001000.00000 72 D26 -0.01831 0.01693 0.000001000.00000 73 D27 0.17138 -0.09364 0.000001000.00000 74 D28 -0.02177 0.01679 0.000001000.00000 75 D29 0.16793 -0.09378 0.000001000.00000 76 D30 -0.05160 0.04979 0.000001000.00000 77 D31 -0.05037 0.04510 0.000001000.00000 78 D32 0.00944 -0.00809 0.000001000.00000 79 D33 -0.00007 0.00609 0.000001000.00000 80 D34 -0.00161 -0.00023 0.000001000.00000 81 D35 0.00915 -0.01077 0.000001000.00000 82 D36 -0.00036 0.00342 0.000001000.00000 83 D37 -0.00190 -0.00291 0.000001000.00000 84 D38 0.00942 0.00238 0.000001000.00000 85 D39 -0.00009 0.01657 0.000001000.00000 86 D40 -0.00163 0.01024 0.000001000.00000 87 D41 0.05829 -0.05100 0.000001000.00000 88 D42 0.05484 -0.05114 0.000001000.00000 RFO step: Lambda0=2.227443670D-06 Lambda=-3.75537819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01228591 RMS(Int)= 0.00010789 Iteration 2 RMS(Cart)= 0.00010475 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60957 0.00055 0.00000 0.00523 0.00525 2.61482 R2 2.03280 0.00008 0.00000 -0.00029 -0.00029 2.03251 R3 2.02913 0.00005 0.00000 0.00016 0.00016 2.02929 R4 2.62692 -0.00170 0.00000 -0.00556 -0.00554 2.62138 R5 2.03482 -0.00035 0.00000 0.00272 0.00272 2.03754 R6 3.94479 0.00379 0.00000 0.00557 0.00557 3.95036 R7 2.03101 0.00006 0.00000 -0.00019 -0.00019 2.03083 R8 2.03097 0.00006 0.00000 0.00008 0.00008 2.03105 R9 2.61150 -0.00021 0.00000 -0.00014 -0.00015 2.61135 R10 2.03016 -0.00009 0.00000 -0.00035 -0.00035 2.02981 R11 2.03175 0.00011 0.00000 0.00032 0.00032 2.03208 R12 2.62637 -0.00267 0.00000 -0.00391 -0.00393 2.62244 R13 2.03885 -0.00231 0.00000 -0.00062 -0.00062 2.03823 R14 2.02993 0.00000 0.00000 -0.00005 -0.00005 2.02988 R15 2.03156 0.00000 0.00000 0.00010 0.00010 2.03167 R16 3.93670 0.00500 0.00000 0.00538 0.00538 3.94207 A1 2.04592 0.00035 0.00000 0.00651 0.00651 2.05243 A2 2.12245 -0.00119 0.00000 -0.00945 -0.00944 2.11301 A3 1.99321 0.00043 0.00000 0.00454 0.00455 1.99776 A4 2.09392 0.00211 0.00000 0.00425 0.00421 2.09812 A5 2.05277 -0.00123 0.00000 -0.00307 -0.00313 2.04964 A6 2.04806 -0.00061 0.00000 0.00541 0.00538 2.05344 A7 1.82527 -0.00020 0.00000 -0.00223 -0.00225 1.82303 A8 2.07615 0.00085 0.00000 0.00482 0.00480 2.08095 A9 2.07119 -0.00083 0.00000 -0.00019 -0.00020 2.07099 A10 1.60289 -0.00145 0.00000 -0.00375 -0.00374 1.59916 A11 1.78400 0.00134 0.00000 -0.00411 -0.00411 1.77989 A12 1.99083 0.00019 0.00000 0.00115 0.00112 1.99195 A13 1.78544 0.00084 0.00000 0.00632 0.00628 1.79172 A14 1.73941 0.00055 0.00000 0.00561 0.00564 1.74505 A15 1.65715 -0.00176 0.00000 -0.01963 -0.01962 1.63753 A16 2.10152 0.00034 0.00000 -0.00071 -0.00075 2.10077 A17 2.05348 -0.00021 0.00000 0.00525 0.00527 2.05875 A18 2.00072 0.00000 0.00000 -0.00104 -0.00105 1.99967 A19 2.09321 0.00320 0.00000 0.01008 0.01000 2.10321 A20 2.05675 -0.00182 0.00000 -0.00346 -0.00348 2.05327 A21 2.05416 -0.00137 0.00000 -0.00074 -0.00077 2.05339 A22 2.08964 -0.00017 0.00000 0.00367 0.00367 2.09331 A23 2.06239 -0.00004 0.00000 -0.00536 -0.00536 2.05703 A24 1.99408 0.00011 0.00000 0.00044 0.00046 1.99455 A25 1.79606 0.00046 0.00000 0.00146 0.00144 1.79750 A26 1.64596 -0.00135 0.00000 -0.00741 -0.00740 1.63856 A27 1.72623 0.00166 0.00000 0.00320 0.00321 1.72944 A28 1.81902 -0.00042 0.00000 0.00080 0.00073 1.81974 A29 1.59911 -0.00092 0.00000 -0.00901 -0.00897 1.59014 A30 1.78124 0.00152 0.00000 0.01083 0.01086 1.79210 D1 0.56066 0.00034 0.00000 -0.00839 -0.00838 0.55229 D2 -3.03166 0.00080 0.00000 0.00878 0.00876 -3.02290 D3 -3.12055 -0.00034 0.00000 -0.00353 -0.00351 -3.12406 D4 -0.42968 0.00012 0.00000 0.01364 0.01363 -0.41605 D5 1.00671 -0.00107 0.00000 -0.00540 -0.00538 1.00133 D6 -0.74691 0.00047 0.00000 -0.00130 -0.00127 -0.74818 D7 2.97968 0.00003 0.00000 -0.01221 -0.01220 2.96749 D8 -1.68534 -0.00137 0.00000 -0.02039 -0.02041 -1.70575 D9 2.84422 0.00017 0.00000 -0.01629 -0.01630 2.82792 D10 0.28763 -0.00027 0.00000 -0.02721 -0.02723 0.26040 D11 0.22708 -0.00155 0.00000 -0.00014 -0.00014 0.22694 D12 2.39542 -0.00068 0.00000 0.00346 0.00348 2.39890 D13 -1.86236 -0.00099 0.00000 -0.00116 -0.00115 -1.86351 D14 2.33171 -0.00117 0.00000 0.00329 0.00328 2.33499 D15 -1.78314 -0.00029 0.00000 0.00689 0.00691 -1.77623 D16 0.24227 -0.00060 0.00000 0.00228 0.00228 0.24454 D17 -1.94238 -0.00116 0.00000 0.00296 0.00295 -1.93943 D18 0.22596 -0.00028 0.00000 0.00656 0.00658 0.23253 D19 2.25136 -0.00059 0.00000 0.00194 0.00195 2.25331 D20 -1.23236 0.00203 0.00000 0.01079 0.01084 -1.22152 D21 1.48326 0.00170 0.00000 0.02555 0.02557 1.50883 D22 -3.13638 0.00062 0.00000 -0.00025 -0.00022 -3.13660 D23 -0.42076 0.00028 0.00000 0.01450 0.01451 -0.40625 D24 0.55400 0.00037 0.00000 -0.00687 -0.00686 0.54714 D25 -3.01357 0.00004 0.00000 0.00788 0.00787 -3.00570 D26 -0.72476 -0.00041 0.00000 -0.01041 -0.01039 -0.73514 D27 2.98610 -0.00027 0.00000 -0.00815 -0.00817 2.97793 D28 2.84219 0.00003 0.00000 -0.02449 -0.02447 2.81772 D29 0.26987 0.00018 0.00000 -0.02223 -0.02225 0.24761 D30 -1.21610 0.00154 0.00000 -0.00274 -0.00272 -1.21882 D31 1.47476 0.00201 0.00000 0.01443 0.01442 1.48918 D32 0.21834 -0.00035 0.00000 0.01150 0.01150 0.22985 D33 2.33474 -0.00089 0.00000 0.01267 0.01269 2.34743 D34 -1.93731 -0.00081 0.00000 0.01231 0.01230 -1.92501 D35 -1.86212 -0.00041 0.00000 0.00663 0.00663 -1.85549 D36 0.25428 -0.00095 0.00000 0.00780 0.00781 0.26209 D37 2.26541 -0.00087 0.00000 0.00744 0.00742 2.27284 D38 2.40805 -0.00082 0.00000 0.00302 0.00302 2.41108 D39 -1.75873 -0.00137 0.00000 0.00419 0.00421 -1.75453 D40 0.25240 -0.00128 0.00000 0.00383 0.00382 0.25622 D41 1.02535 -0.00184 0.00000 -0.01945 -0.01944 1.00591 D42 -1.69089 -0.00140 0.00000 -0.03353 -0.03352 -1.72441 Item Value Threshold Converged? Maximum Force 0.005004 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.042788 0.001800 NO RMS Displacement 0.012279 0.001200 NO Predicted change in Energy=-1.885065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644733 -0.132258 -1.123667 2 6 0 2.148415 -0.632992 0.066952 3 6 0 0.983703 -0.112407 0.611640 4 6 0 -0.452353 -0.368475 -0.885726 5 6 0 0.176976 -1.229075 -1.764856 6 6 0 1.251651 -0.794807 -2.527939 7 1 0 2.473582 0.908045 -1.336520 8 1 0 3.536304 -0.535791 -1.565734 9 1 0 1.224450 0.174845 -2.989314 10 1 0 1.805882 -1.531909 -3.080544 11 1 0 0.092760 -2.287577 -1.575565 12 1 0 2.416239 -1.643497 0.330975 13 1 0 0.835633 0.952008 0.614163 14 1 0 0.531606 -0.620886 1.443639 15 1 0 -1.281059 -0.708281 -0.292824 16 1 0 -0.481090 0.676687 -1.137004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383705 0.000000 3 C 2.402230 1.387173 0.000000 4 C 3.115182 2.782367 2.090439 0.000000 5 C 2.775600 2.756339 2.746906 1.381868 0.000000 6 C 2.086056 2.750242 3.224039 2.404631 1.387736 7 H 1.075559 2.109564 2.656386 3.223944 3.166252 8 H 1.073853 2.145075 3.381713 4.049665 3.435895 9 H 2.364773 3.293489 3.620406 2.744439 2.137169 10 H 2.547952 3.291217 4.040197 3.357146 2.115674 11 H 3.370783 3.108252 3.210765 2.110919 1.078587 12 H 2.109986 1.078220 2.115460 3.366729 3.094923 13 H 2.732861 2.129568 1.074667 2.377447 3.294038 14 H 3.360822 2.123555 1.074786 2.541226 3.284828 15 H 4.053880 3.449116 2.510431 1.074129 2.136345 16 H 3.228829 3.174755 2.413720 1.075328 2.111678 6 7 8 9 10 6 C 0.000000 7 H 2.410871 0.000000 8 H 2.492502 1.807368 0.000000 9 H 1.074166 2.197644 2.806466 0.000000 10 H 1.075111 3.072591 2.506244 1.805380 0.000000 11 H 2.116225 3.992174 3.863528 3.056621 2.402246 12 H 3.201552 3.048638 2.465577 3.968759 3.467485 13 H 3.619011 2.547542 3.776125 3.706778 4.556543 14 H 4.040068 3.719970 4.253443 4.556785 4.787690 15 H 3.379030 4.218902 4.985683 3.785306 4.240159 16 H 2.665031 2.970424 4.218218 2.567443 3.726324 11 12 13 14 15 11 H 0.000000 12 H 3.073807 0.000000 13 H 3.980161 3.052074 0.000000 14 H 3.476498 2.415697 1.804011 0.000000 15 H 2.454991 3.864423 2.838938 2.511712 0.000000 16 H 3.050984 3.991583 2.208200 3.060877 1.808515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.858045 -1.298599 0.284283 2 6 0 -1.362906 -0.218518 -0.417986 3 6 0 -1.207030 1.068873 0.074534 4 6 0 0.859856 1.300088 0.285383 5 6 0 1.358583 0.218397 -0.415170 6 6 0 1.205000 -1.070411 0.075947 7 1 0 -0.831285 -1.226819 1.357110 8 1 0 -0.956891 -2.299457 -0.092113 9 1 0 1.353328 -1.266875 1.121524 10 1 0 1.468963 -1.888757 -0.569418 11 1 0 1.506393 0.335052 -1.477193 12 1 0 -1.493515 -0.334887 -1.481922 13 1 0 -1.365242 1.252963 1.121429 14 1 0 -1.460622 1.897987 -0.560625 15 1 0 0.975981 2.296301 -0.099099 16 1 0 0.830141 1.235513 1.358360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5557875 3.8699803 2.4487149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2894224312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600285983 A.U. after 14 cycles Convg = 0.7247D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002538766 -0.000627405 0.002687235 2 6 -0.001061972 0.000936088 -0.001593583 3 6 0.002580437 -0.000468516 0.003410215 4 6 -0.003066208 -0.003046170 -0.002030563 5 6 -0.000180707 0.003031693 -0.001719642 6 6 -0.001629835 -0.004132434 -0.001273739 7 1 0.001081225 -0.000003834 -0.000279506 8 1 0.000330622 -0.001006145 0.001482435 9 1 -0.001195643 0.000414247 0.001151233 10 1 0.000272675 0.001201632 -0.001401917 11 1 -0.000471661 0.001889697 -0.000653128 12 1 0.000576400 0.001846347 0.000385174 13 1 -0.000129093 -0.000150906 -0.001610481 14 1 0.000641184 0.000914926 0.000962543 15 1 0.000450656 -0.000675561 0.000279068 16 1 -0.000736847 -0.000123661 0.000204655 ------------------------------------------------------------------- Cartesian Forces: Max 0.004132434 RMS 0.001572443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004321277 RMS 0.001025545 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21347 0.00466 0.01203 0.01562 0.02019 Eigenvalues --- 0.02271 0.02608 0.02709 0.02902 0.03298 Eigenvalues --- 0.04278 0.04504 0.05512 0.05630 0.05728 Eigenvalues --- 0.06145 0.06709 0.06750 0.07112 0.07322 Eigenvalues --- 0.07425 0.08305 0.10239 0.11979 0.14287 Eigenvalues --- 0.17222 0.20243 0.29911 0.35222 0.36085 Eigenvalues --- 0.38081 0.38224 0.38277 0.38549 0.38712 Eigenvalues --- 0.38728 0.38881 0.38899 0.41498 0.43428 Eigenvalues --- 0.46326 0.621721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.57339 -0.56650 -0.23063 0.22991 -0.22542 R4 D22 D23 D3 D4 1 0.22424 -0.10469 -0.10330 0.10022 0.09698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06251 -0.22542 0.00020 -0.21347 2 R2 0.00342 0.00354 -0.00169 0.00466 3 R3 0.00412 0.00179 0.00025 0.01203 4 R4 -0.06491 0.22424 0.00066 0.01562 5 R5 0.00000 -0.00015 -0.00028 0.02019 6 R6 0.57146 -0.56650 0.00004 0.02271 7 R7 -0.00341 -0.00362 0.00036 0.02608 8 R8 -0.00411 -0.00186 -0.00026 0.02709 9 R9 -0.06292 0.22991 0.00030 0.02902 10 R10 -0.00411 -0.00177 0.00007 0.03298 11 R11 -0.00341 -0.00337 0.00038 0.04278 12 R12 0.06528 -0.23063 0.00026 0.04504 13 R13 0.00000 -0.00117 0.00011 0.05512 14 R14 0.00342 0.00357 -0.00003 0.05630 15 R15 0.00412 0.00219 0.00018 0.05728 16 R16 -0.57080 0.57339 -0.00001 0.06145 17 A1 -0.02621 0.02788 -0.00043 0.06709 18 A2 -0.05390 0.03884 -0.00019 0.06750 19 A3 -0.01176 -0.00671 0.00073 0.07112 20 A4 0.01285 -0.01569 0.00000 0.07322 21 A5 -0.01556 0.01576 0.00029 0.07425 22 A6 0.00299 -0.00133 -0.00010 0.08305 23 A7 -0.10527 0.08874 -0.00017 0.10239 24 A8 0.03389 -0.03247 0.00012 0.11979 25 A9 0.05191 -0.03453 -0.00145 0.14287 26 A10 -0.01897 0.01887 0.00040 0.17222 27 A11 -0.05367 0.00389 -0.00077 0.20243 28 A12 0.01311 0.00483 -0.00040 0.29911 29 A13 -0.10674 0.09554 0.00180 0.35222 30 A14 -0.05473 0.01250 0.00046 0.36085 31 A15 -0.01628 0.01841 -0.00001 0.38081 32 A16 0.05504 -0.04191 0.00000 0.38224 33 A17 0.02604 -0.03246 -0.00007 0.38277 34 A18 0.01244 0.00803 -0.00022 0.38549 35 A19 -0.01282 0.01795 -0.00012 0.38712 36 A20 0.01567 -0.00719 0.00000 0.38728 37 A21 -0.00292 -0.00935 -0.00014 0.38881 38 A22 -0.03315 0.03574 -0.00002 0.38899 39 A23 -0.05247 0.02495 0.00037 0.41498 40 A24 -0.01294 -0.00177 -0.00114 0.43428 41 A25 0.10605 -0.08457 0.00262 0.46326 42 A26 0.01719 -0.02621 0.00853 0.62172 43 A27 0.05376 -0.00605 0.000001000.00000 44 A28 0.10521 -0.09102 0.000001000.00000 45 A29 0.01826 -0.01975 0.000001000.00000 46 A30 0.05477 0.00625 0.000001000.00000 47 D1 0.02104 -0.02089 0.000001000.00000 48 D2 0.02228 -0.02413 0.000001000.00000 49 D3 -0.17083 0.10022 0.000001000.00000 50 D4 -0.16959 0.09698 0.000001000.00000 51 D5 -0.05677 0.04310 0.000001000.00000 52 D6 0.01849 -0.02239 0.000001000.00000 53 D7 -0.17106 0.09253 0.000001000.00000 54 D8 -0.05354 0.04223 0.000001000.00000 55 D9 0.02172 -0.02326 0.000001000.00000 56 D10 -0.16782 0.09166 0.000001000.00000 57 D11 -0.00961 0.00057 0.000001000.00000 58 D12 -0.01042 -0.00504 0.000001000.00000 59 D13 -0.01006 0.00940 0.000001000.00000 60 D14 0.00030 -0.01097 0.000001000.00000 61 D15 -0.00051 -0.01658 0.000001000.00000 62 D16 -0.00015 -0.00214 0.000001000.00000 63 D17 0.00210 -0.00081 0.000001000.00000 64 D18 0.00129 -0.00642 0.000001000.00000 65 D19 0.00165 0.00802 0.000001000.00000 66 D20 0.05120 -0.04080 0.000001000.00000 67 D21 0.05049 -0.03941 0.000001000.00000 68 D22 0.16955 -0.10469 0.000001000.00000 69 D23 0.16884 -0.10330 0.000001000.00000 70 D24 -0.02187 0.02607 0.000001000.00000 71 D25 -0.02258 0.02745 0.000001000.00000 72 D26 -0.01851 0.01647 0.000001000.00000 73 D27 0.17103 -0.09365 0.000001000.00000 74 D28 -0.02205 0.01459 0.000001000.00000 75 D29 0.16749 -0.09553 0.000001000.00000 76 D30 -0.05181 0.04955 0.000001000.00000 77 D31 -0.05057 0.04631 0.000001000.00000 78 D32 0.00967 -0.00682 0.000001000.00000 79 D33 -0.00072 0.00834 0.000001000.00000 80 D34 -0.00241 0.00222 0.000001000.00000 81 D35 0.00980 -0.01045 0.000001000.00000 82 D36 -0.00059 0.00471 0.000001000.00000 83 D37 -0.00228 -0.00141 0.000001000.00000 84 D38 0.01008 0.00283 0.000001000.00000 85 D39 -0.00031 0.01800 0.000001000.00000 86 D40 -0.00200 0.01187 0.000001000.00000 87 D41 0.05779 -0.05179 0.000001000.00000 88 D42 0.05425 -0.05367 0.000001000.00000 RFO step: Lambda0=1.818736249D-07 Lambda=-7.53764190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03191596 RMS(Int)= 0.00058865 Iteration 2 RMS(Cart)= 0.00058614 RMS(Int)= 0.00021693 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 -0.00169 0.00000 -0.01708 -0.01696 2.59787 R2 2.03251 -0.00012 0.00000 -0.00135 -0.00135 2.03117 R3 2.02929 0.00004 0.00000 -0.00042 -0.00042 2.02887 R4 2.62138 -0.00015 0.00000 0.00554 0.00554 2.62692 R5 2.03754 -0.00149 0.00000 -0.00239 -0.00239 2.03515 R6 3.95036 0.00421 0.00000 0.08713 0.08722 4.03757 R7 2.03083 -0.00014 0.00000 -0.00200 -0.00200 2.02883 R8 2.03105 0.00004 0.00000 -0.00051 -0.00051 2.03054 R9 2.61135 -0.00104 0.00000 -0.01206 -0.01196 2.59939 R10 2.02981 0.00002 0.00000 -0.00064 -0.00064 2.02917 R11 2.03208 -0.00015 0.00000 -0.00148 -0.00148 2.03060 R12 2.62244 -0.00052 0.00000 0.00419 0.00405 2.62649 R13 2.03823 -0.00193 0.00000 -0.00556 -0.00556 2.03268 R14 2.02988 -0.00009 0.00000 -0.00099 -0.00099 2.02889 R15 2.03167 0.00004 0.00000 -0.00032 -0.00032 2.03134 R16 3.94207 0.00432 0.00000 0.07190 0.07177 4.01385 A1 2.05243 -0.00019 0.00000 -0.01054 -0.01043 2.04200 A2 2.11301 -0.00057 0.00000 0.00901 0.00882 2.12183 A3 1.99776 0.00022 0.00000 0.00657 0.00659 2.00436 A4 2.09812 0.00170 0.00000 0.00944 0.00867 2.10680 A5 2.04964 -0.00056 0.00000 0.01780 0.01709 2.06673 A6 2.05344 -0.00095 0.00000 0.00104 -0.00002 2.05342 A7 1.82303 -0.00007 0.00000 -0.00610 -0.00614 1.81688 A8 2.08095 0.00037 0.00000 0.00645 0.00609 2.08704 A9 2.07099 -0.00054 0.00000 -0.00588 -0.00581 2.06518 A10 1.59916 -0.00112 0.00000 -0.03123 -0.03102 1.56814 A11 1.77989 0.00124 0.00000 0.02011 0.02000 1.79989 A12 1.99195 0.00017 0.00000 0.00915 0.00929 2.00123 A13 1.79172 0.00029 0.00000 -0.00696 -0.00693 1.78479 A14 1.74505 0.00048 0.00000 -0.01489 -0.01483 1.73022 A15 1.63753 -0.00075 0.00000 0.00673 0.00669 1.64421 A16 2.10077 0.00027 0.00000 0.00670 0.00650 2.10727 A17 2.05875 -0.00037 0.00000 -0.00200 -0.00194 2.05681 A18 1.99967 0.00005 0.00000 0.00339 0.00339 2.00306 A19 2.10321 0.00213 0.00000 0.02272 0.02227 2.12548 A20 2.05327 -0.00105 0.00000 0.00249 0.00222 2.05549 A21 2.05339 -0.00115 0.00000 -0.00819 -0.00857 2.04481 A22 2.09331 -0.00048 0.00000 0.00865 0.00858 2.10189 A23 2.05703 0.00044 0.00000 0.00115 0.00126 2.05829 A24 1.99455 -0.00003 0.00000 -0.00116 -0.00130 1.99325 A25 1.79750 0.00049 0.00000 -0.01610 -0.01603 1.78147 A26 1.63856 -0.00077 0.00000 0.01514 0.01491 1.65347 A27 1.72944 0.00130 0.00000 -0.00759 -0.00743 1.72201 A28 1.81974 -0.00027 0.00000 0.00606 0.00568 1.82542 A29 1.59014 -0.00020 0.00000 -0.00311 -0.00300 1.58714 A30 1.79210 0.00054 0.00000 -0.01913 -0.01900 1.77310 D1 0.55229 0.00075 0.00000 -0.02137 -0.02145 0.53084 D2 -3.02290 0.00098 0.00000 0.04965 0.04997 -2.97292 D3 -3.12406 -0.00028 0.00000 -0.00928 -0.00938 -3.13344 D4 -0.41605 -0.00005 0.00000 0.06173 0.06204 -0.35401 D5 1.00133 -0.00051 0.00000 0.01110 0.01123 1.01256 D6 -0.74818 0.00075 0.00000 0.05006 0.05008 -0.69810 D7 2.96749 0.00071 0.00000 0.02894 0.02891 2.99639 D8 -1.70575 -0.00084 0.00000 -0.06412 -0.06378 -1.76953 D9 2.82792 0.00042 0.00000 -0.02517 -0.02494 2.80299 D10 0.26040 0.00037 0.00000 -0.04628 -0.04611 0.21430 D11 0.22694 -0.00101 0.00000 0.00828 0.00827 0.23521 D12 2.39890 -0.00043 0.00000 0.00717 0.00717 2.40607 D13 -1.86351 -0.00047 0.00000 0.00981 0.00976 -1.85375 D14 2.33499 -0.00099 0.00000 0.00401 0.00420 2.33920 D15 -1.77623 -0.00041 0.00000 0.00289 0.00310 -1.77313 D16 0.24454 -0.00045 0.00000 0.00554 0.00569 0.25024 D17 -1.93943 -0.00094 0.00000 0.00834 0.00834 -1.93109 D18 0.23253 -0.00035 0.00000 0.00722 0.00724 0.23977 D19 2.25331 -0.00039 0.00000 0.00986 0.00983 2.26314 D20 -1.22152 0.00173 0.00000 0.01687 0.01684 -1.20468 D21 1.50883 0.00126 0.00000 0.06021 0.06032 1.56915 D22 -3.13660 0.00082 0.00000 0.03727 0.03725 -3.09934 D23 -0.40625 0.00035 0.00000 0.08060 0.08074 -0.32552 D24 0.54714 0.00090 0.00000 0.02007 0.02003 0.56717 D25 -3.00570 0.00043 0.00000 0.06341 0.06351 -2.94219 D26 -0.73514 -0.00015 0.00000 -0.03185 -0.03184 -0.76699 D27 2.97793 -0.00003 0.00000 -0.04766 -0.04777 2.93016 D28 2.81772 0.00030 0.00000 -0.07763 -0.07748 2.74024 D29 0.24761 0.00042 0.00000 -0.09344 -0.09341 0.15420 D30 -1.21882 0.00144 0.00000 -0.02627 -0.02629 -1.24512 D31 1.48918 0.00168 0.00000 0.04475 0.04513 1.53431 D32 0.22985 -0.00052 0.00000 0.04076 0.04079 0.27064 D33 2.34743 -0.00113 0.00000 0.04993 0.04987 2.39730 D34 -1.92501 -0.00114 0.00000 0.04549 0.04551 -1.87951 D35 -1.85549 -0.00019 0.00000 0.05056 0.05065 -1.80484 D36 0.26209 -0.00080 0.00000 0.05973 0.05972 0.32182 D37 2.27284 -0.00081 0.00000 0.05529 0.05536 2.32820 D38 2.41108 -0.00044 0.00000 0.04181 0.04195 2.45302 D39 -1.75453 -0.00106 0.00000 0.05098 0.05102 -1.70351 D40 0.25622 -0.00107 0.00000 0.04655 0.04666 0.30287 D41 1.00591 -0.00074 0.00000 -0.02871 -0.02877 0.97714 D42 -1.72441 -0.00029 0.00000 -0.07449 -0.07441 -1.79882 Item Value Threshold Converged? Maximum Force 0.004321 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.133109 0.001800 NO RMS Displacement 0.031903 0.001200 NO Predicted change in Energy=-4.128590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658437 -0.117106 -1.111437 2 6 0 2.161288 -0.633547 0.061603 3 6 0 1.000034 -0.120087 0.627499 4 6 0 -0.474723 -0.363669 -0.899192 5 6 0 0.152641 -1.215768 -1.778078 6 6 0 1.244659 -0.811021 -2.536654 7 1 0 2.473801 0.924284 -1.303039 8 1 0 3.549911 -0.507924 -1.564444 9 1 0 1.242609 0.144593 -3.026044 10 1 0 1.809352 -1.567942 -3.050162 11 1 0 0.022322 -2.273212 -1.630285 12 1 0 2.463605 -1.625040 0.353807 13 1 0 0.830016 0.939937 0.618613 14 1 0 0.570360 -0.636076 1.466378 15 1 0 -1.292715 -0.705104 -0.293109 16 1 0 -0.504167 0.681312 -1.147778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374733 0.000000 3 C 2.402958 1.390105 0.000000 4 C 3.150005 2.818601 2.136592 0.000000 5 C 2.816111 2.785332 2.775860 1.375536 0.000000 6 C 2.124036 2.760914 3.247938 2.416130 1.389879 7 H 1.074846 2.094457 2.643800 3.242793 3.192690 8 H 1.073629 2.141981 3.384805 4.081795 3.476799 9 H 2.395574 3.314066 3.671141 2.780478 2.143835 10 H 2.566033 3.268032 4.034411 3.360647 2.118234 11 H 3.444866 3.182163 3.269474 2.104259 1.075646 12 H 2.111579 1.076957 2.117034 3.434360 3.170646 13 H 2.730116 2.135040 1.073608 2.388611 3.293938 14 H 3.357756 2.122369 1.074515 2.600447 3.322202 15 H 4.077622 3.472906 2.538988 1.073790 2.134236 16 H 3.262032 3.208755 2.460990 1.074546 2.104183 6 7 8 9 10 6 C 0.000000 7 H 2.458430 0.000000 8 H 2.520167 1.810404 0.000000 9 H 1.073640 2.256656 2.808148 0.000000 10 H 1.074941 3.115304 2.522011 1.804039 0.000000 11 H 2.110359 4.042378 3.945182 3.046805 2.388919 12 H 3.240867 3.040443 2.471376 4.005724 3.466744 13 H 3.632285 2.528837 3.776224 3.753175 4.550655 14 H 4.063195 3.705061 4.252062 4.609036 4.775208 15 H 3.388655 4.226287 5.010608 3.823452 4.238945 16 H 2.685969 2.991894 4.245402 2.620529 3.745741 11 12 13 14 15 11 H 0.000000 12 H 3.211948 0.000000 13 H 4.004277 3.052514 0.000000 14 H 3.545403 2.408369 1.808298 0.000000 15 H 2.444652 3.921061 2.836086 2.563514 0.000000 16 H 3.039608 4.047430 2.228692 3.118322 1.809536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.986185 -1.222689 0.296681 2 6 0 -1.383206 -0.117155 -0.417502 3 6 0 -1.135041 1.164076 0.061304 4 6 0 0.988115 1.231824 0.290741 5 6 0 1.392496 0.113659 -0.400839 6 6 0 1.124053 -1.169503 0.060892 7 1 0 -0.958319 -1.128006 1.366986 8 1 0 -1.164130 -2.218301 -0.063560 9 1 0 1.263642 -1.414971 1.096732 10 1 0 1.286904 -1.991316 -0.612607 11 1 0 1.607831 0.223271 -1.448994 12 1 0 -1.572056 -0.228841 -1.471873 13 1 0 -1.251906 1.370385 1.108402 14 1 0 -1.337336 1.998073 -0.585308 15 1 0 1.170571 2.214982 -0.100583 16 1 0 0.953405 1.173456 1.363139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468379 3.7709880 2.4027834 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 229.1474824900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599884607 A.U. after 14 cycles Convg = 0.4755D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846671 0.000348455 -0.004908305 2 6 -0.006488556 0.001317114 0.009396526 3 6 0.006141938 -0.002423072 -0.000790946 4 6 -0.002992438 -0.000389731 -0.000646349 5 6 0.002891688 -0.001155139 -0.004758203 6 6 -0.000214452 -0.001083714 0.001192100 7 1 0.000195731 0.000058616 -0.003121671 8 1 0.000370753 -0.000892720 0.001722171 9 1 -0.000206903 0.001802336 0.002500760 10 1 -0.001320863 0.000769724 -0.002629344 11 1 0.001447053 -0.000364201 0.002668033 12 1 -0.000650316 0.000195598 -0.001561088 13 1 0.000106449 0.000216093 -0.001196907 14 1 -0.000874113 0.001175140 0.000331318 15 1 -0.000296767 -0.000851737 -0.000931230 16 1 0.001044125 0.001277239 0.002733135 ------------------------------------------------------------------- Cartesian Forces: Max 0.009396526 RMS 0.002525399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005532108 RMS 0.001243683 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21300 0.00975 0.01402 0.01625 0.02027 Eigenvalues --- 0.02274 0.02628 0.02704 0.02889 0.03311 Eigenvalues --- 0.04234 0.04575 0.05572 0.05632 0.05746 Eigenvalues --- 0.06099 0.06727 0.06759 0.07218 0.07395 Eigenvalues --- 0.07459 0.08456 0.10428 0.12283 0.14365 Eigenvalues --- 0.17375 0.20256 0.30002 0.35209 0.36087 Eigenvalues --- 0.38081 0.38225 0.38278 0.38555 0.38715 Eigenvalues --- 0.38727 0.38885 0.38901 0.41449 0.43969 Eigenvalues --- 0.46323 0.621071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R9 R12 R4 1 0.57803 -0.56405 -0.23210 0.23188 -0.22239 R1 D23 D22 D3 D10 1 0.22187 0.11185 0.10715 -0.09965 -0.09813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06183 0.22187 0.00270 -0.21300 2 R2 0.00342 -0.00387 -0.00092 0.00975 3 R3 0.00412 -0.00180 0.00131 0.01402 4 R4 -0.06507 -0.22239 -0.00091 0.01625 5 R5 0.00000 -0.00029 0.00077 0.02027 6 R6 0.57171 0.57803 0.00007 0.02274 7 R7 -0.00341 0.00328 0.00101 0.02628 8 R8 -0.00411 0.00182 -0.00046 0.02704 9 R9 -0.06289 -0.23210 0.00038 0.02889 10 R10 -0.00411 0.00172 0.00050 0.03311 11 R11 -0.00341 0.00315 -0.00236 0.04234 12 R12 0.06580 0.23188 -0.00255 0.04575 13 R13 0.00000 0.00024 -0.00165 0.05572 14 R14 0.00342 -0.00374 -0.00056 0.05632 15 R15 0.00412 -0.00221 -0.00114 0.05746 16 R16 -0.57103 -0.56405 0.00101 0.06099 17 A1 -0.02612 -0.02849 -0.00059 0.06727 18 A2 -0.05219 -0.03674 -0.00080 0.06759 19 A3 -0.01181 0.00779 0.00151 0.07218 20 A4 0.01282 0.01627 0.00007 0.07395 21 A5 -0.01630 -0.01439 -0.00256 0.07459 22 A6 0.00353 0.00162 0.00349 0.08456 23 A7 -0.10463 -0.08832 0.00250 0.10428 24 A8 0.03144 0.03133 0.00062 0.12283 25 A9 0.05190 0.03325 0.00043 0.14365 26 A10 -0.01905 -0.02158 -0.00205 0.17375 27 A11 -0.05390 -0.00280 -0.00022 0.20256 28 A12 0.01199 -0.00381 0.00251 0.30002 29 A13 -0.10701 -0.09723 0.00195 0.35209 30 A14 -0.05520 -0.01217 -0.00063 0.36087 31 A15 -0.01509 -0.01646 -0.00013 0.38081 32 A16 0.05351 0.04158 -0.00027 0.38225 33 A17 0.02527 0.03075 -0.00002 0.38278 34 A18 0.01171 -0.00828 0.00076 0.38555 35 A19 -0.01265 -0.01490 0.00051 0.38715 36 A20 0.01580 0.00798 -0.00015 0.38727 37 A21 -0.00310 0.00785 0.00062 0.38885 38 A22 -0.03269 -0.03439 0.00042 0.38901 39 A23 -0.05103 -0.02457 0.00034 0.41449 40 A24 -0.01160 0.00239 0.00707 0.43969 41 A25 0.10622 0.08304 0.00008 0.46323 42 A26 0.01723 0.02801 0.00327 0.62107 43 A27 0.05357 0.00327 0.000001000.00000 44 A28 0.10592 0.09281 0.000001000.00000 45 A29 0.01655 0.01747 0.000001000.00000 46 A30 0.05508 -0.00711 0.000001000.00000 47 D1 0.02122 0.01866 0.000001000.00000 48 D2 0.02197 0.02969 0.000001000.00000 49 D3 -0.17124 -0.09965 0.000001000.00000 50 D4 -0.17049 -0.08863 0.000001000.00000 51 D5 -0.05714 -0.04222 0.000001000.00000 52 D6 0.01885 0.02692 0.000001000.00000 53 D7 -0.17087 -0.09044 0.000001000.00000 54 D8 -0.05388 -0.04991 0.000001000.00000 55 D9 0.02211 0.01923 0.000001000.00000 56 D10 -0.16761 -0.09813 0.000001000.00000 57 D11 -0.01188 -0.00232 0.000001000.00000 58 D12 -0.01148 0.00461 0.000001000.00000 59 D13 -0.01154 -0.00935 0.000001000.00000 60 D14 0.00015 0.01122 0.000001000.00000 61 D15 0.00054 0.01816 0.000001000.00000 62 D16 0.00048 0.00419 0.000001000.00000 63 D17 0.00184 0.00145 0.000001000.00000 64 D18 0.00223 0.00839 0.000001000.00000 65 D19 0.00218 -0.00558 0.000001000.00000 66 D20 0.04914 0.04181 0.000001000.00000 67 D21 0.04892 0.04652 0.000001000.00000 68 D22 0.16957 0.10715 0.000001000.00000 69 D23 0.16935 0.11185 0.000001000.00000 70 D24 -0.02274 -0.02418 0.000001000.00000 71 D25 -0.02296 -0.01947 0.000001000.00000 72 D26 -0.01933 -0.02117 0.000001000.00000 73 D27 0.17123 0.08887 0.000001000.00000 74 D28 -0.02290 -0.02591 0.000001000.00000 75 D29 0.16766 0.08413 0.000001000.00000 76 D30 -0.05044 -0.05172 0.000001000.00000 77 D31 -0.04969 -0.04069 0.000001000.00000 78 D32 0.00982 0.01182 0.000001000.00000 79 D33 -0.00008 -0.00194 0.000001000.00000 80 D34 -0.00187 0.00380 0.000001000.00000 81 D35 0.00950 0.01579 0.000001000.00000 82 D36 -0.00040 0.00203 0.000001000.00000 83 D37 -0.00219 0.00777 0.000001000.00000 84 D38 0.00906 0.00138 0.000001000.00000 85 D39 -0.00084 -0.01238 0.000001000.00000 86 D40 -0.00263 -0.00665 0.000001000.00000 87 D41 0.05680 0.04703 0.000001000.00000 88 D42 0.05322 0.04229 0.000001000.00000 RFO step: Lambda0=3.411189188D-05 Lambda=-1.20923164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01937009 RMS(Int)= 0.00018585 Iteration 2 RMS(Cart)= 0.00019075 RMS(Int)= 0.00007406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59787 0.00553 0.00000 0.01267 0.01272 2.61059 R2 2.03117 0.00058 0.00000 0.00082 0.00082 2.03199 R3 2.02887 -0.00009 0.00000 0.00002 0.00002 2.02888 R4 2.62692 -0.00541 0.00000 -0.00872 -0.00875 2.61817 R5 2.03515 -0.00079 0.00000 0.00064 0.00064 2.03580 R6 4.03757 0.00069 0.00000 -0.05020 -0.05018 3.98740 R7 2.02883 0.00021 0.00000 0.00096 0.00096 2.02979 R8 2.03054 0.00004 0.00000 0.00018 0.00018 2.03072 R9 2.59939 0.00198 0.00000 0.01086 0.01092 2.61031 R10 2.02917 -0.00003 0.00000 0.00028 0.00028 2.02944 R11 2.03060 0.00058 0.00000 0.00104 0.00104 2.03164 R12 2.62649 -0.00186 0.00000 -0.00638 -0.00642 2.62007 R13 2.03268 0.00055 0.00000 0.00573 0.00573 2.03840 R14 2.02889 0.00046 0.00000 0.00074 0.00074 2.02963 R15 2.03134 0.00002 0.00000 0.00028 0.00028 2.03163 R16 4.01385 -0.00101 0.00000 -0.03621 -0.03625 3.97759 A1 2.04200 0.00068 0.00000 0.01242 0.01250 2.05450 A2 2.12183 -0.00043 0.00000 -0.00552 -0.00557 2.11626 A3 2.00436 -0.00010 0.00000 -0.00322 -0.00328 2.00107 A4 2.10680 0.00084 0.00000 -0.00386 -0.00403 2.10277 A5 2.06673 -0.00140 0.00000 -0.01233 -0.01242 2.05431 A6 2.05342 0.00040 0.00000 0.00563 0.00536 2.05878 A7 1.81688 -0.00024 0.00000 0.00069 0.00061 1.81749 A8 2.08704 0.00038 0.00000 -0.00335 -0.00343 2.08361 A9 2.06518 0.00010 0.00000 0.00748 0.00750 2.07268 A10 1.56814 -0.00089 0.00000 0.01642 0.01653 1.58467 A11 1.79989 0.00041 0.00000 -0.01576 -0.01577 1.78411 A12 2.00123 -0.00011 0.00000 -0.00518 -0.00512 1.99612 A13 1.78479 0.00065 0.00000 0.00981 0.00984 1.79463 A14 1.73022 0.00037 0.00000 0.01804 0.01809 1.74831 A15 1.64421 -0.00201 0.00000 -0.02206 -0.02206 1.62215 A16 2.10727 -0.00016 0.00000 -0.00753 -0.00774 2.09953 A17 2.05681 0.00058 0.00000 0.00568 0.00574 2.06256 A18 2.00306 0.00003 0.00000 -0.00162 -0.00150 2.00155 A19 2.12548 0.00054 0.00000 -0.00794 -0.00800 2.11748 A20 2.05549 -0.00108 0.00000 -0.00460 -0.00460 2.05089 A21 2.04481 0.00043 0.00000 0.00720 0.00713 2.05195 A22 2.10189 0.00057 0.00000 -0.00074 -0.00083 2.10106 A23 2.05829 -0.00089 0.00000 -0.00207 -0.00203 2.05626 A24 1.99325 0.00024 0.00000 0.00053 0.00057 1.99382 A25 1.78147 0.00074 0.00000 0.01023 0.01025 1.79172 A26 1.65347 -0.00167 0.00000 -0.01670 -0.01681 1.63666 A27 1.72201 0.00053 0.00000 -0.00183 -0.00176 1.72025 A28 1.82542 -0.00026 0.00000 -0.00422 -0.00436 1.82106 A29 1.58714 -0.00154 0.00000 -0.01102 -0.01096 1.57618 A30 1.77310 0.00205 0.00000 0.01991 0.01994 1.79303 D1 0.53084 -0.00082 0.00000 0.00164 0.00162 0.53245 D2 -2.97292 -0.00124 0.00000 -0.02999 -0.02985 -3.00277 D3 -3.13344 -0.00052 0.00000 0.00866 0.00863 -3.12481 D4 -0.35401 -0.00094 0.00000 -0.02297 -0.02284 -0.37685 D5 1.01256 -0.00122 0.00000 -0.00121 -0.00117 1.01139 D6 -0.69810 -0.00014 0.00000 -0.02017 -0.02018 -0.71828 D7 2.99639 -0.00082 0.00000 -0.01655 -0.01660 2.97980 D8 -1.76953 -0.00044 0.00000 0.03378 0.03395 -1.73558 D9 2.80299 0.00065 0.00000 0.01482 0.01494 2.81793 D10 0.21430 -0.00004 0.00000 0.01844 0.01852 0.23282 D11 0.23521 -0.00086 0.00000 -0.01420 -0.01423 0.22098 D12 2.40607 -0.00067 0.00000 -0.01223 -0.01211 2.39396 D13 -1.85375 -0.00101 0.00000 -0.01573 -0.01575 -1.86950 D14 2.33920 -0.00075 0.00000 -0.01283 -0.01283 2.32637 D15 -1.77313 -0.00056 0.00000 -0.01085 -0.01071 -1.78384 D16 0.25024 -0.00090 0.00000 -0.01436 -0.01434 0.23590 D17 -1.93109 -0.00105 0.00000 -0.01565 -0.01572 -1.94681 D18 0.23977 -0.00086 0.00000 -0.01368 -0.01360 0.22617 D19 2.26314 -0.00120 0.00000 -0.01719 -0.01723 2.24591 D20 -1.20468 0.00025 0.00000 -0.00056 -0.00059 -1.20527 D21 1.56915 -0.00001 0.00000 -0.01547 -0.01544 1.55371 D22 -3.09934 -0.00059 0.00000 -0.02657 -0.02655 -3.12589 D23 -0.32552 -0.00085 0.00000 -0.04148 -0.04140 -0.36692 D24 0.56717 -0.00155 0.00000 -0.01895 -0.01896 0.54820 D25 -2.94219 -0.00181 0.00000 -0.03386 -0.03381 -2.97600 D26 -0.76699 0.00088 0.00000 0.02446 0.02447 -0.74252 D27 2.93016 0.00096 0.00000 0.02879 0.02876 2.95892 D28 2.74024 0.00144 0.00000 0.04161 0.04167 2.78191 D29 0.15420 0.00152 0.00000 0.04594 0.04596 0.20016 D30 -1.24512 0.00049 0.00000 0.01135 0.01136 -1.23376 D31 1.53431 0.00006 0.00000 -0.02028 -0.02011 1.51420 D32 0.27064 -0.00123 0.00000 -0.02333 -0.02330 0.24734 D33 2.39730 -0.00117 0.00000 -0.02836 -0.02832 2.36898 D34 -1.87951 -0.00105 0.00000 -0.02814 -0.02815 -1.90766 D35 -1.80484 -0.00162 0.00000 -0.03363 -0.03357 -1.83841 D36 0.32182 -0.00156 0.00000 -0.03866 -0.03858 0.28323 D37 2.32820 -0.00144 0.00000 -0.03844 -0.03841 2.28978 D38 2.45302 -0.00125 0.00000 -0.02651 -0.02650 2.42652 D39 -1.70351 -0.00119 0.00000 -0.03154 -0.03151 -1.73502 D40 0.30287 -0.00107 0.00000 -0.03132 -0.03135 0.27153 D41 0.97714 -0.00096 0.00000 0.00808 0.00808 0.98523 D42 -1.79882 -0.00039 0.00000 0.02523 0.02529 -1.77353 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.058137 0.001800 NO RMS Displacement 0.019400 0.001200 NO Predicted change in Energy=-6.075999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650036 -0.124619 -1.116722 2 6 0 2.151254 -0.630754 0.067964 3 6 0 0.992005 -0.111526 0.621211 4 6 0 -0.460112 -0.371084 -0.887514 5 6 0 0.168382 -1.223152 -1.774647 6 6 0 1.249727 -0.803306 -2.534086 7 1 0 2.470853 0.913598 -1.331733 8 1 0 3.538764 -0.527758 -1.564316 9 1 0 1.243378 0.164479 -2.999810 10 1 0 1.802867 -1.549790 -3.075028 11 1 0 0.053086 -2.283493 -1.613621 12 1 0 2.439922 -1.630628 0.346344 13 1 0 0.833509 0.950791 0.611844 14 1 0 0.545442 -0.619111 1.456512 15 1 0 -1.287301 -0.717910 -0.296914 16 1 0 -0.484383 0.677893 -1.121806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.402010 1.385474 0.000000 4 C 3.128307 2.792776 2.110039 0.000000 5 C 2.792534 2.770908 2.766623 1.381315 0.000000 6 C 2.104852 2.759201 3.240506 2.412792 1.386480 7 H 1.075282 2.108630 2.655535 3.230835 3.172262 8 H 1.073638 2.144792 3.381681 4.058771 3.447794 9 H 2.368182 3.296646 3.640215 2.765954 2.140598 10 H 2.565886 3.293084 4.048245 3.360898 2.114053 11 H 3.413472 3.156198 3.254764 2.109007 1.078677 12 H 2.110160 1.077298 2.116527 3.393973 3.134411 13 H 2.728410 2.129212 1.074116 2.380942 3.296022 14 H 3.360860 2.122930 1.074611 2.562638 3.308690 15 H 4.065305 3.458958 2.530986 1.073936 2.134942 16 H 3.235527 3.174066 2.416819 1.075098 2.113357 6 7 8 9 10 6 C 0.000000 7 H 2.425811 0.000000 8 H 2.501213 1.808877 0.000000 9 H 1.074033 2.202352 2.794393 0.000000 10 H 1.075091 3.090884 2.517963 1.804828 0.000000 11 H 2.114275 4.018264 3.903202 3.054649 2.394945 12 H 3.224578 3.047948 2.464630 3.981316 3.481115 13 H 3.625875 2.541608 3.773618 3.718915 4.559121 14 H 4.056454 3.718967 4.253673 4.578203 4.793969 15 H 3.383599 4.225682 4.993332 3.806389 4.237815 16 H 2.682466 2.972044 4.223165 2.603008 3.742881 11 12 13 14 15 11 H 0.000000 12 H 3.156688 0.000000 13 H 4.002793 3.052012 0.000000 14 H 3.526798 2.417580 1.805835 0.000000 15 H 2.445691 3.890889 2.847497 2.538347 0.000000 16 H 3.049682 4.004534 2.194734 3.064390 1.809252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.886570 -1.286482 0.286822 2 6 0 -1.367745 -0.201590 -0.420229 3 6 0 -1.205079 1.084343 0.069113 4 6 0 0.883435 1.292934 0.285594 5 6 0 1.373720 0.200944 -0.403759 6 6 0 1.197957 -1.089661 0.071395 7 1 0 -0.854429 -1.210283 1.358919 8 1 0 -0.992267 -2.286973 -0.088070 9 1 0 1.332161 -1.307458 1.114516 10 1 0 1.446291 -1.904074 -0.585022 11 1 0 1.566446 0.322837 -1.458057 12 1 0 -1.523379 -0.323085 -1.479280 13 1 0 -1.347447 1.271305 1.117207 14 1 0 -1.451915 1.914592 -0.566926 15 1 0 1.016477 2.284464 -0.104927 16 1 0 0.833746 1.235756 1.358020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511927 3.8235539 2.4252855 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 229.7444464110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600521452 A.U. after 13 cycles Convg = 0.8766D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001299613 -0.001551400 0.000440563 2 6 0.000263935 0.001776663 0.000311320 3 6 0.001258249 -0.001125622 0.002042690 4 6 -0.001790116 -0.002090375 -0.002415380 5 6 -0.001507062 0.001154955 -0.001118218 6 6 -0.000348770 -0.002210562 -0.000679500 7 1 0.000907511 -0.000064372 -0.000577675 8 1 0.000644059 -0.000745702 0.001828682 9 1 -0.001324072 0.000618658 0.001548101 10 1 -0.000060186 0.001177684 -0.001724815 11 1 0.000848764 0.001881040 0.000612941 12 1 -0.000372464 0.000874545 -0.000338849 13 1 0.000104665 -0.000050412 -0.001190318 14 1 0.000407368 0.001017107 0.000867630 15 1 0.000268134 -0.000562613 0.000130903 16 1 -0.000599629 -0.000099593 0.000261926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415380 RMS 0.001142221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002833751 RMS 0.000764110 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21234 0.00951 0.01205 0.01422 0.01992 Eigenvalues --- 0.02262 0.02579 0.02688 0.02891 0.03287 Eigenvalues --- 0.04280 0.04779 0.05607 0.05632 0.05711 Eigenvalues --- 0.06084 0.06645 0.06747 0.07274 0.07389 Eigenvalues --- 0.07706 0.08576 0.10447 0.12161 0.14284 Eigenvalues --- 0.17377 0.20223 0.29973 0.35086 0.36096 Eigenvalues --- 0.38081 0.38225 0.38277 0.38558 0.38716 Eigenvalues --- 0.38727 0.38888 0.38901 0.41475 0.44107 Eigenvalues --- 0.46287 0.610451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.57272 -0.57005 0.23117 -0.23050 -0.22357 R1 D23 D22 D10 D3 1 0.22331 0.11108 0.10461 -0.10041 -0.09682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06185 0.22331 0.00054 -0.21234 2 R2 0.00342 -0.00383 0.00114 0.00951 3 R3 0.00412 -0.00183 -0.00055 0.01205 4 R4 -0.06466 -0.22357 0.00008 0.01422 5 R5 0.00000 0.00019 -0.00022 0.01992 6 R6 0.57138 0.57272 -0.00023 0.02262 7 R7 -0.00342 0.00334 0.00025 0.02579 8 R8 -0.00412 0.00183 -0.00010 0.02688 9 R9 -0.06340 -0.23050 0.00005 0.02891 10 R10 -0.00412 0.00171 -0.00023 0.03287 11 R11 -0.00342 0.00329 0.00019 0.04280 12 R12 0.06565 0.23117 -0.00007 0.04779 13 R13 0.00000 0.00209 0.00006 0.05607 14 R14 0.00342 -0.00366 -0.00018 0.05632 15 R15 0.00412 -0.00216 -0.00026 0.05711 16 R16 -0.57134 -0.57005 0.00028 0.06084 17 A1 -0.02556 -0.02592 -0.00084 0.06645 18 A2 -0.05197 -0.03717 0.00014 0.06747 19 A3 -0.01086 0.00793 -0.00025 0.07274 20 A4 0.01291 0.01607 0.00017 0.07389 21 A5 -0.01613 -0.01520 0.00060 0.07706 22 A6 0.00330 0.00301 -0.00014 0.08576 23 A7 -0.10440 -0.08914 -0.00009 0.10447 24 A8 0.03265 0.03242 -0.00004 0.12161 25 A9 0.05088 0.03351 -0.00087 0.14284 26 A10 -0.01936 -0.01940 0.00052 0.17377 27 A11 -0.05356 -0.00518 -0.00060 0.20223 28 A12 0.01216 -0.00432 -0.00026 0.29973 29 A13 -0.10709 -0.09525 0.00112 0.35086 30 A14 -0.05530 -0.00963 0.00050 0.36096 31 A15 -0.01535 -0.02102 0.00000 0.38081 32 A16 0.05570 0.04183 -0.00001 0.38225 33 A17 0.02455 0.03128 -0.00001 0.38277 34 A18 0.01158 -0.00833 -0.00009 0.38558 35 A19 -0.01296 -0.01595 -0.00008 0.38716 36 A20 0.01561 0.00769 0.00006 0.38727 37 A21 -0.00278 0.00968 -0.00011 0.38888 38 A22 -0.03166 -0.03274 -0.00001 0.38901 39 A23 -0.05261 -0.02588 -0.00020 0.41475 40 A24 -0.01188 0.00162 -0.00068 0.44107 41 A25 0.10632 0.08352 0.00231 0.46287 42 A26 0.01669 0.02739 0.00624 0.61045 43 A27 0.05338 0.00049 0.000001000.00000 44 A28 0.10596 0.09314 0.000001000.00000 45 A29 0.01655 0.01505 0.000001000.00000 46 A30 0.05514 -0.00521 0.000001000.00000 47 D1 0.02164 0.01919 0.000001000.00000 48 D2 0.02243 0.03051 0.000001000.00000 49 D3 -0.17098 -0.09682 0.000001000.00000 50 D4 -0.17019 -0.08551 0.000001000.00000 51 D5 -0.05748 -0.04099 0.000001000.00000 52 D6 0.01820 0.02549 0.000001000.00000 53 D7 -0.17182 -0.09306 0.000001000.00000 54 D8 -0.05401 -0.04834 0.000001000.00000 55 D9 0.02167 0.01814 0.000001000.00000 56 D10 -0.16836 -0.10041 0.000001000.00000 57 D11 -0.01007 -0.00308 0.000001000.00000 58 D12 -0.01142 0.00311 0.000001000.00000 59 D13 -0.01091 -0.01152 0.000001000.00000 60 D14 0.00095 0.01021 0.000001000.00000 61 D15 -0.00040 0.01640 0.000001000.00000 62 D16 0.00011 0.00177 0.000001000.00000 63 D17 0.00244 0.00039 0.000001000.00000 64 D18 0.00109 0.00657 0.000001000.00000 65 D19 0.00160 -0.00806 0.000001000.00000 66 D20 0.05044 0.04453 0.000001000.00000 67 D21 0.04973 0.05100 0.000001000.00000 68 D22 0.16938 0.10461 0.000001000.00000 69 D23 0.16867 0.11108 0.000001000.00000 70 D24 -0.02242 -0.02585 0.000001000.00000 71 D25 -0.02314 -0.01939 0.000001000.00000 72 D26 -0.01997 -0.02027 0.000001000.00000 73 D27 0.17022 0.08960 0.000001000.00000 74 D28 -0.02311 -0.02632 0.000001000.00000 75 D29 0.16708 0.08355 0.000001000.00000 76 D30 -0.05116 -0.05287 0.000001000.00000 77 D31 -0.05037 -0.04156 0.000001000.00000 78 D32 0.01001 0.01045 0.000001000.00000 79 D33 -0.00075 -0.00399 0.000001000.00000 80 D34 -0.00271 0.00089 0.000001000.00000 81 D35 0.01022 0.01250 0.000001000.00000 82 D36 -0.00054 -0.00194 0.000001000.00000 83 D37 -0.00250 0.00294 0.000001000.00000 84 D38 0.01024 -0.00112 0.000001000.00000 85 D39 -0.00052 -0.01556 0.000001000.00000 86 D40 -0.00248 -0.01068 0.000001000.00000 87 D41 0.05613 0.04549 0.000001000.00000 88 D42 0.05299 0.03945 0.000001000.00000 RFO step: Lambda0=1.381112872D-06 Lambda=-2.77438915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01532003 RMS(Int)= 0.00012190 Iteration 2 RMS(Cart)= 0.00013831 RMS(Int)= 0.00003717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00083 0.00000 -0.00061 -0.00058 2.61000 R2 2.03199 -0.00010 0.00000 -0.00039 -0.00039 2.03160 R3 2.02888 0.00005 0.00000 0.00054 0.00054 2.02942 R4 2.61817 -0.00003 0.00000 0.00536 0.00535 2.62352 R5 2.03580 -0.00100 0.00000 0.00087 0.00087 2.03666 R6 3.98740 0.00283 0.00000 -0.02407 -0.02407 3.96333 R7 2.02979 -0.00005 0.00000 0.00028 0.00028 2.03006 R8 2.03072 0.00002 0.00000 0.00021 0.00021 2.03093 R9 2.61031 -0.00152 0.00000 -0.00182 -0.00180 2.60851 R10 2.02944 0.00005 0.00000 0.00034 0.00034 2.02978 R11 2.03164 -0.00014 0.00000 -0.00010 -0.00010 2.03154 R12 2.62007 0.00003 0.00000 0.00390 0.00388 2.62395 R13 2.03840 -0.00185 0.00000 -0.00195 -0.00195 2.03645 R14 2.02963 -0.00011 0.00000 0.00007 0.00007 2.02970 R15 2.03163 0.00002 0.00000 -0.00008 -0.00008 2.03155 R16 3.97759 0.00255 0.00000 -0.01704 -0.01706 3.96054 A1 2.05450 -0.00018 0.00000 0.00127 0.00127 2.05577 A2 2.11626 -0.00052 0.00000 -0.00662 -0.00666 2.10960 A3 2.00107 0.00016 0.00000 -0.00066 -0.00070 2.00038 A4 2.10277 0.00114 0.00000 -0.00309 -0.00315 2.09962 A5 2.05431 -0.00038 0.00000 0.00078 0.00075 2.05507 A6 2.05878 -0.00077 0.00000 -0.00341 -0.00345 2.05533 A7 1.81749 -0.00001 0.00000 0.00388 0.00380 1.82129 A8 2.08361 0.00012 0.00000 -0.00306 -0.00318 2.08043 A9 2.07268 -0.00027 0.00000 -0.00139 -0.00139 2.07130 A10 1.58467 -0.00063 0.00000 0.01967 0.01971 1.60438 A11 1.78411 0.00082 0.00000 -0.01137 -0.01134 1.77277 A12 1.99612 0.00006 0.00000 -0.00181 -0.00176 1.99435 A13 1.79463 0.00010 0.00000 0.00149 0.00147 1.79610 A14 1.74831 0.00018 0.00000 0.00036 0.00040 1.74871 A15 1.62215 -0.00026 0.00000 0.00917 0.00916 1.63131 A16 2.09953 0.00022 0.00000 0.00289 0.00286 2.10239 A17 2.06256 -0.00025 0.00000 -0.00510 -0.00511 2.05744 A18 2.00155 0.00000 0.00000 -0.00350 -0.00353 1.99803 A19 2.11748 0.00132 0.00000 -0.00837 -0.00844 2.10903 A20 2.05089 -0.00061 0.00000 0.00493 0.00494 2.05583 A21 2.05195 -0.00083 0.00000 -0.00041 -0.00042 2.05153 A22 2.10106 -0.00052 0.00000 -0.00949 -0.00953 2.09153 A23 2.05626 0.00028 0.00000 0.00289 0.00291 2.05917 A24 1.99382 0.00007 0.00000 -0.00027 -0.00032 1.99350 A25 1.79172 0.00031 0.00000 0.00218 0.00212 1.79384 A26 1.63666 -0.00071 0.00000 0.00098 0.00098 1.63764 A27 1.72025 0.00145 0.00000 0.00921 0.00927 1.72952 A28 1.82106 -0.00016 0.00000 0.00187 0.00174 1.82281 A29 1.57618 0.00011 0.00000 0.01093 0.01102 1.58720 A30 1.79303 0.00033 0.00000 -0.00042 -0.00038 1.79265 D1 0.53245 0.00061 0.00000 0.01653 0.01654 0.54900 D2 -3.00277 0.00040 0.00000 -0.00017 -0.00018 -3.00296 D3 -3.12481 -0.00048 0.00000 0.00353 0.00358 -3.12123 D4 -0.37685 -0.00070 0.00000 -0.01317 -0.01315 -0.39000 D5 1.01139 -0.00037 0.00000 0.00787 0.00787 1.01927 D6 -0.71828 0.00035 0.00000 -0.01702 -0.01699 -0.73527 D7 2.97980 0.00051 0.00000 -0.00429 -0.00429 2.97550 D8 -1.73558 -0.00025 0.00000 0.02369 0.02368 -1.71190 D9 2.81793 0.00048 0.00000 -0.00120 -0.00118 2.81675 D10 0.23282 0.00064 0.00000 0.01153 0.01152 0.24434 D11 0.22098 -0.00069 0.00000 -0.01497 -0.01498 0.20600 D12 2.39396 -0.00035 0.00000 -0.01112 -0.01114 2.38282 D13 -1.86950 -0.00037 0.00000 -0.01261 -0.01263 -1.88212 D14 2.32637 -0.00076 0.00000 -0.01160 -0.01153 2.31484 D15 -1.78384 -0.00041 0.00000 -0.00775 -0.00769 -1.79153 D16 0.23590 -0.00044 0.00000 -0.00924 -0.00918 0.22672 D17 -1.94681 -0.00076 0.00000 -0.00995 -0.00996 -1.95677 D18 0.22617 -0.00041 0.00000 -0.00610 -0.00612 0.22006 D19 2.24591 -0.00044 0.00000 -0.00759 -0.00761 2.23830 D20 -1.20527 0.00092 0.00000 0.00141 0.00149 -1.20378 D21 1.55371 0.00038 0.00000 -0.00978 -0.00974 1.54396 D22 -3.12589 0.00052 0.00000 -0.00141 -0.00136 -3.12726 D23 -0.36692 -0.00001 0.00000 -0.01260 -0.01260 -0.37951 D24 0.54820 0.00058 0.00000 0.01143 0.01146 0.55966 D25 -2.97600 0.00005 0.00000 0.00024 0.00023 -2.97578 D26 -0.74252 0.00020 0.00000 0.00735 0.00740 -0.73512 D27 2.95892 0.00048 0.00000 0.02065 0.02063 2.97955 D28 2.78191 0.00068 0.00000 0.01743 0.01748 2.79939 D29 0.20016 0.00097 0.00000 0.03073 0.03071 0.23087 D30 -1.23376 0.00132 0.00000 0.01369 0.01373 -1.22003 D31 1.51420 0.00111 0.00000 -0.00301 -0.00300 1.51120 D32 0.24734 -0.00074 0.00000 -0.02535 -0.02535 0.22199 D33 2.36898 -0.00127 0.00000 -0.03165 -0.03164 2.33734 D34 -1.90766 -0.00113 0.00000 -0.02922 -0.02921 -1.93687 D35 -1.83841 -0.00041 0.00000 -0.02741 -0.02740 -1.86581 D36 0.28323 -0.00094 0.00000 -0.03371 -0.03369 0.24954 D37 2.28978 -0.00080 0.00000 -0.03128 -0.03126 2.25852 D38 2.42652 -0.00065 0.00000 -0.02827 -0.02827 2.39826 D39 -1.73502 -0.00118 0.00000 -0.03457 -0.03456 -1.76958 D40 0.27153 -0.00104 0.00000 -0.03214 -0.03213 0.23940 D41 0.98523 0.00005 0.00000 0.01844 0.01844 1.00367 D42 -1.77353 0.00054 0.00000 0.02852 0.02852 -1.74501 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.047262 0.001800 NO RMS Displacement 0.015317 0.001200 NO Predicted change in Energy=-1.405724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.653117 -0.134744 -1.119085 2 6 0 2.149907 -0.631779 0.067222 3 6 0 0.987325 -0.102734 0.611199 4 6 0 -0.458418 -0.379327 -0.882792 5 6 0 0.172701 -1.228677 -1.769186 6 6 0 1.249234 -0.791905 -2.529665 7 1 0 2.490743 0.905726 -1.335529 8 1 0 3.541340 -0.549518 -1.557648 9 1 0 1.223164 0.181318 -2.983298 10 1 0 1.801674 -1.524780 -3.089520 11 1 0 0.077447 -2.289198 -1.603239 12 1 0 2.422795 -1.636387 0.346246 13 1 0 0.842804 0.961744 0.604618 14 1 0 0.533529 -0.604960 1.445982 15 1 0 -1.282276 -0.727397 -0.287959 16 1 0 -0.497655 0.666250 -1.129670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381155 0.000000 3 C 2.402034 1.388307 0.000000 4 C 3.130065 2.787404 2.097304 0.000000 5 C 2.787792 2.763698 2.756373 1.380363 0.000000 6 C 2.095825 2.753303 3.226233 2.408005 1.388532 7 H 1.075078 2.108982 2.658384 3.248674 3.180731 8 H 1.073925 2.140807 3.380311 4.059860 3.442925 9 H 2.370644 3.290236 3.613408 2.748485 2.136733 10 H 2.557297 3.299051 4.047308 3.360019 2.117666 11 H 3.392661 3.135693 3.242259 2.110404 1.077644 12 H 2.110728 1.077756 2.117278 3.375222 3.115157 13 H 2.729592 2.129936 1.074264 2.388313 3.298776 14 H 3.360554 2.124706 1.074721 2.541271 3.294924 15 H 4.065627 3.451837 2.519877 1.074114 2.135948 16 H 3.251011 3.182298 2.413944 1.075044 2.109291 6 7 8 9 10 6 C 0.000000 7 H 2.418523 0.000000 8 H 2.501464 1.808543 0.000000 9 H 1.074069 2.201515 2.817897 0.000000 10 H 1.075051 3.075494 2.514798 1.804641 0.000000 11 H 2.115003 4.012880 3.876483 3.052979 2.401317 12 H 3.218891 3.048823 2.461146 3.978571 3.493241 13 H 3.614443 2.546176 3.773778 3.691461 4.555095 14 H 4.043878 3.721514 4.251093 4.551083 4.798441 15 H 3.382004 4.242660 4.991094 3.790494 4.242088 16 H 2.671670 3.005037 4.239663 2.575328 3.732096 11 12 13 14 15 11 H 0.000000 12 H 3.118864 0.000000 13 H 4.003627 3.051788 0.000000 14 H 3.513178 2.417144 1.805022 0.000000 15 H 2.453168 3.867302 2.857596 2.513700 0.000000 16 H 3.047899 4.001187 2.211764 3.051770 1.807308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.914857 -1.269335 0.277407 2 6 0 -1.370226 -0.168122 -0.420846 3 6 0 -1.170262 1.110954 0.080528 4 6 0 0.911519 1.272644 0.277332 5 6 0 1.372946 0.167894 -0.409699 6 6 0 1.166083 -1.113921 0.082419 7 1 0 -0.891227 -1.207757 1.350460 8 1 0 -1.048081 -2.261724 -0.110834 9 1 0 1.296756 -1.311675 1.130008 10 1 0 1.406485 -1.944412 -0.556506 11 1 0 1.552725 0.272757 -1.467055 12 1 0 -1.517888 -0.273494 -1.483226 13 1 0 -1.319784 1.292284 1.128767 14 1 0 -1.393268 1.952557 -0.549549 15 1 0 1.063428 2.260723 -0.115533 16 1 0 0.879641 1.220056 1.350617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528927 3.8470280 2.4351052 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 229.9935112569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600693600 A.U. after 12 cycles Convg = 0.6608D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002862850 -0.001364900 0.001290563 2 6 -0.002160451 0.002112534 0.001138743 3 6 0.002720166 -0.002138093 0.002480594 4 6 -0.002774588 -0.000844008 -0.001245193 5 6 0.001454206 0.001531721 -0.003565053 6 6 -0.003052328 -0.003474912 -0.001036944 7 1 0.000739952 0.000062104 -0.000552376 8 1 0.000306408 -0.000629170 0.001230693 9 1 -0.000778713 0.000698685 0.001429117 10 1 0.000133016 0.001025799 -0.001236899 11 1 0.000184486 0.001230266 0.000476665 12 1 -0.000011580 0.001293481 -0.000373686 13 1 -0.000455903 -0.000011480 -0.001804232 14 1 0.000844082 0.001129139 0.001173760 15 1 0.000437473 -0.000879657 0.000050882 16 1 -0.000449076 0.000258493 0.000543365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565053 RMS 0.001516709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003499570 RMS 0.000886256 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.21293 0.00155 0.01096 0.01862 0.01949 Eigenvalues --- 0.02249 0.02514 0.02681 0.02919 0.03523 Eigenvalues --- 0.04160 0.04764 0.05575 0.05620 0.05758 Eigenvalues --- 0.06000 0.06557 0.06745 0.07288 0.07463 Eigenvalues --- 0.07833 0.08696 0.10431 0.12092 0.14033 Eigenvalues --- 0.17394 0.20168 0.29987 0.34600 0.36084 Eigenvalues --- 0.38081 0.38226 0.38278 0.38559 0.38717 Eigenvalues --- 0.38729 0.38889 0.38902 0.41542 0.44256 Eigenvalues --- 0.45496 0.563271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.57232 -0.56900 0.23189 -0.23051 -0.22342 R1 D23 D22 D10 D3 1 0.22301 0.11759 0.10840 -0.10332 -0.09788 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06213 0.22301 -0.00050 -0.21293 2 R2 0.00342 -0.00378 -0.00256 0.00155 3 R3 0.00412 -0.00186 -0.00052 0.01096 4 R4 -0.06468 -0.22342 -0.00122 0.01862 5 R5 0.00000 0.00085 0.00095 0.01949 6 R6 0.57134 0.57232 -0.00029 0.02249 7 R7 -0.00342 0.00325 -0.00017 0.02514 8 R8 -0.00412 0.00178 -0.00012 0.02681 9 R9 -0.06323 -0.23051 0.00028 0.02919 10 R10 -0.00412 0.00167 -0.00024 0.03523 11 R11 -0.00342 0.00312 0.00065 0.04160 12 R12 0.06546 0.23189 -0.00050 0.04764 13 R13 0.00000 0.00287 -0.00026 0.05575 14 R14 0.00342 -0.00370 0.00002 0.05620 15 R15 0.00412 -0.00216 -0.00019 0.05758 16 R16 -0.57111 -0.56900 0.00023 0.06000 17 A1 -0.02634 -0.02703 -0.00013 0.06557 18 A2 -0.05289 -0.03713 0.00009 0.06745 19 A3 -0.01161 0.00753 -0.00008 0.07288 20 A4 0.01183 0.01490 0.00028 0.07463 21 A5 -0.01547 -0.01349 0.00017 0.07833 22 A6 0.00375 0.00437 0.00054 0.08696 23 A7 -0.10516 -0.09040 0.00053 0.10431 24 A8 0.03405 0.03340 0.00002 0.12092 25 A9 0.05112 0.03451 -0.00051 0.14033 26 A10 -0.01913 -0.02049 -0.00042 0.17394 27 A11 -0.05372 -0.00465 -0.00056 0.20168 28 A12 0.01300 -0.00400 -0.00014 0.29987 29 A13 -0.10678 -0.09441 0.00256 0.34600 30 A14 -0.05476 -0.01235 0.00007 0.36084 31 A15 -0.01623 -0.02193 -0.00002 0.38081 32 A16 0.05578 0.04227 0.00004 0.38226 33 A17 0.02590 0.03325 -0.00004 0.38278 34 A18 0.01235 -0.00777 0.00010 0.38559 35 A19 -0.01185 -0.01518 0.00009 0.38717 36 A20 0.01517 0.00791 -0.00007 0.38729 37 A21 -0.00340 0.00970 0.00015 0.38889 38 A22 -0.03262 -0.03243 0.00003 0.38902 39 A23 -0.05339 -0.02643 0.00039 0.41542 40 A24 -0.01284 0.00098 0.00220 0.44256 41 A25 0.10597 0.08158 0.00221 0.45496 42 A26 0.01716 0.02943 -0.00637 0.56327 43 A27 0.05380 0.00062 0.000001000.00000 44 A28 0.10591 0.09398 0.000001000.00000 45 A29 0.01765 0.01611 0.000001000.00000 46 A30 0.05473 -0.00784 0.000001000.00000 47 D1 0.02119 0.01745 0.000001000.00000 48 D2 0.02221 0.03372 0.000001000.00000 49 D3 -0.17074 -0.09788 0.000001000.00000 50 D4 -0.16972 -0.08161 0.000001000.00000 51 D5 -0.05722 -0.03979 0.000001000.00000 52 D6 0.01816 0.02837 0.000001000.00000 53 D7 -0.17157 -0.09113 0.000001000.00000 54 D8 -0.05384 -0.05198 0.000001000.00000 55 D9 0.02154 0.01618 0.000001000.00000 56 D10 -0.16819 -0.10332 0.000001000.00000 57 D11 -0.00879 -0.00044 0.000001000.00000 58 D12 -0.01023 0.00514 0.000001000.00000 59 D13 -0.00966 -0.00976 0.000001000.00000 60 D14 0.00070 0.01077 0.000001000.00000 61 D15 -0.00074 0.01634 0.000001000.00000 62 D16 -0.00016 0.00145 0.000001000.00000 63 D17 0.00227 0.00106 0.000001000.00000 64 D18 0.00083 0.00664 0.000001000.00000 65 D19 0.00140 -0.00826 0.000001000.00000 66 D20 0.05093 0.04533 0.000001000.00000 67 D21 0.05014 0.05452 0.000001000.00000 68 D22 0.16950 0.10840 0.000001000.00000 69 D23 0.16871 0.11759 0.000001000.00000 70 D24 -0.02184 -0.02448 0.000001000.00000 71 D25 -0.02263 -0.01529 0.000001000.00000 72 D26 -0.01915 -0.02269 0.000001000.00000 73 D27 0.17043 0.08546 0.000001000.00000 74 D28 -0.02241 -0.03149 0.000001000.00000 75 D29 0.16717 0.07666 0.000001000.00000 76 D30 -0.05195 -0.05571 0.000001000.00000 77 D31 -0.05093 -0.03944 0.000001000.00000 78 D32 0.00911 0.01264 0.000001000.00000 79 D33 -0.00102 0.00014 0.000001000.00000 80 D34 -0.00297 0.00432 0.000001000.00000 81 D35 0.00969 0.01530 0.000001000.00000 82 D36 -0.00043 0.00281 0.000001000.00000 83 D37 -0.00238 0.00699 0.000001000.00000 84 D38 0.00984 0.00132 0.000001000.00000 85 D39 -0.00028 -0.01117 0.000001000.00000 86 D40 -0.00223 -0.00700 0.000001000.00000 87 D41 0.05671 0.04391 0.000001000.00000 88 D42 0.05345 0.03511 0.000001000.00000 RFO step: Lambda0=1.174489693D-06 Lambda=-2.08893793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08852029 RMS(Int)= 0.00330583 Iteration 2 RMS(Cart)= 0.00414405 RMS(Int)= 0.00095592 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00095591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 -0.00023 0.00000 0.00971 0.01009 2.62010 R2 2.03160 0.00006 0.00000 -0.00157 -0.00157 2.03004 R3 2.02942 -0.00001 0.00000 -0.00014 -0.00014 2.02928 R4 2.62352 -0.00148 0.00000 -0.01460 -0.01473 2.60879 R5 2.03666 -0.00131 0.00000 0.00132 0.00132 2.03799 R6 3.96333 0.00310 0.00000 -0.01573 -0.01594 3.94739 R7 2.03006 0.00006 0.00000 0.00117 0.00117 2.03124 R8 2.03093 0.00003 0.00000 0.00036 0.00036 2.03129 R9 2.60851 0.00054 0.00000 0.01743 0.01748 2.62599 R10 2.02978 -0.00002 0.00000 0.00106 0.00106 2.03084 R11 2.03154 0.00014 0.00000 0.00140 0.00140 2.03294 R12 2.62395 -0.00187 0.00000 -0.01576 -0.01602 2.60793 R13 2.03645 -0.00115 0.00000 0.00499 0.00499 2.04144 R14 2.02970 0.00005 0.00000 -0.00053 -0.00053 2.02917 R15 2.03155 0.00001 0.00000 -0.00123 -0.00123 2.03032 R16 3.96054 0.00350 0.00000 -0.05258 -0.05240 3.90814 A1 2.05577 -0.00031 0.00000 0.01128 0.01141 2.06718 A2 2.10960 -0.00019 0.00000 -0.01296 -0.01248 2.09713 A3 2.00038 0.00011 0.00000 0.00122 0.00098 2.00136 A4 2.09962 0.00175 0.00000 0.00262 0.00039 2.10001 A5 2.05507 -0.00088 0.00000 0.00200 0.00274 2.05781 A6 2.05533 -0.00082 0.00000 0.00830 0.00890 2.06424 A7 1.82129 -0.00018 0.00000 -0.01228 -0.01580 1.80550 A8 2.08043 0.00047 0.00000 0.00401 0.00402 2.08445 A9 2.07130 -0.00055 0.00000 -0.00505 -0.00413 2.06716 A10 1.60438 -0.00144 0.00000 0.00713 0.00818 1.61256 A11 1.77277 0.00160 0.00000 0.00648 0.00791 1.78068 A12 1.99435 0.00011 0.00000 0.00114 0.00081 1.99517 A13 1.79610 0.00031 0.00000 0.02847 0.02539 1.82149 A14 1.74871 0.00019 0.00000 0.04083 0.04336 1.79207 A15 1.63131 -0.00062 0.00000 -0.01355 -0.01319 1.61812 A16 2.10239 0.00000 0.00000 -0.03771 -0.03847 2.06392 A17 2.05744 -0.00007 0.00000 0.00986 0.01015 2.06759 A18 1.99803 0.00011 0.00000 -0.00109 -0.00166 1.99637 A19 2.10903 0.00171 0.00000 0.00286 0.00125 2.11028 A20 2.05583 -0.00115 0.00000 -0.01002 -0.00963 2.04620 A21 2.05153 -0.00067 0.00000 0.02016 0.02042 2.07195 A22 2.09153 -0.00013 0.00000 -0.00430 -0.00417 2.08736 A23 2.05917 0.00019 0.00000 0.02765 0.02818 2.08734 A24 1.99350 0.00006 0.00000 -0.00472 -0.00550 1.98800 A25 1.79384 0.00050 0.00000 0.02429 0.02192 1.81576 A26 1.63764 -0.00082 0.00000 -0.00434 -0.00423 1.63340 A27 1.72952 0.00102 0.00000 -0.01922 -0.01778 1.71175 A28 1.82281 -0.00039 0.00000 0.00671 0.00341 1.82622 A29 1.58720 -0.00041 0.00000 -0.01553 -0.01455 1.57265 A30 1.79265 0.00057 0.00000 -0.02914 -0.02770 1.76495 D1 0.54900 0.00051 0.00000 0.05522 0.05554 0.60454 D2 -3.00296 0.00045 0.00000 0.09164 0.09122 -2.91174 D3 -3.12123 -0.00027 0.00000 0.05487 0.05584 -3.06539 D4 -0.39000 -0.00033 0.00000 0.09128 0.09152 -0.29848 D5 1.01927 -0.00094 0.00000 0.07088 0.07015 1.08941 D6 -0.73527 0.00072 0.00000 0.06842 0.06864 -0.66662 D7 2.97550 0.00065 0.00000 0.06790 0.06708 3.04258 D8 -1.71190 -0.00087 0.00000 0.03591 0.03576 -1.67615 D9 2.81675 0.00079 0.00000 0.03344 0.03425 2.85100 D10 0.24434 0.00072 0.00000 0.03292 0.03268 0.27702 D11 0.20600 -0.00071 0.00000 -0.14309 -0.14296 0.06304 D12 2.38282 -0.00051 0.00000 -0.15709 -0.15643 2.22639 D13 -1.88212 -0.00051 0.00000 -0.15504 -0.15463 -2.03675 D14 2.31484 -0.00071 0.00000 -0.13897 -0.13924 2.17560 D15 -1.79153 -0.00051 0.00000 -0.15297 -0.15271 -1.94424 D16 0.22672 -0.00051 0.00000 -0.15093 -0.15091 0.07581 D17 -1.95677 -0.00073 0.00000 -0.13520 -0.13525 -2.09201 D18 0.22006 -0.00054 0.00000 -0.14921 -0.14872 0.07133 D19 2.23830 -0.00053 0.00000 -0.14716 -0.14692 2.09138 D20 -1.20378 0.00099 0.00000 0.07442 0.07576 -1.12802 D21 1.54396 0.00051 0.00000 0.11549 0.11569 1.65966 D22 -3.12726 0.00053 0.00000 0.02059 0.02257 -3.10469 D23 -0.37951 0.00005 0.00000 0.06166 0.06250 -0.31701 D24 0.55966 0.00041 0.00000 0.07836 0.07874 0.63840 D25 -2.97578 -0.00007 0.00000 0.11943 0.11867 -2.85711 D26 -0.73512 0.00014 0.00000 0.06224 0.06248 -0.67263 D27 2.97955 -0.00011 0.00000 0.02863 0.02775 3.00731 D28 2.79939 0.00073 0.00000 0.02782 0.02858 2.82797 D29 0.23087 0.00048 0.00000 -0.00578 -0.00614 0.22472 D30 -1.22003 0.00128 0.00000 0.04237 0.04348 -1.17654 D31 1.51120 0.00122 0.00000 0.07879 0.07917 1.59037 D32 0.22199 -0.00090 0.00000 -0.12751 -0.12763 0.09435 D33 2.33734 -0.00123 0.00000 -0.13567 -0.13591 2.20143 D34 -1.93687 -0.00121 0.00000 -0.14814 -0.14798 -2.08485 D35 -1.86581 -0.00043 0.00000 -0.14301 -0.14296 -2.00877 D36 0.24954 -0.00077 0.00000 -0.15117 -0.15124 0.09830 D37 2.25852 -0.00074 0.00000 -0.16364 -0.16331 2.09521 D38 2.39826 -0.00053 0.00000 -0.14044 -0.14055 2.25770 D39 -1.76958 -0.00086 0.00000 -0.14860 -0.14883 -1.91841 D40 0.23940 -0.00084 0.00000 -0.16108 -0.16090 0.07850 D41 1.00367 -0.00065 0.00000 0.04614 0.04559 1.04926 D42 -1.74501 -0.00006 0.00000 0.01172 0.01169 -1.73332 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.291036 0.001800 NO RMS Displacement 0.088190 0.001200 NO Predicted change in Energy=-1.587193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662551 -0.195149 -1.122007 2 6 0 2.127212 -0.630837 0.080473 3 6 0 0.991161 -0.037396 0.593336 4 6 0 -0.461820 -0.439277 -0.852589 5 6 0 0.191986 -1.233421 -1.786881 6 6 0 1.244942 -0.735891 -2.527357 7 1 0 2.599170 0.850171 -1.361380 8 1 0 3.504298 -0.703528 -1.553480 9 1 0 1.210461 0.276047 -2.884876 10 1 0 1.814603 -1.399085 -3.151856 11 1 0 0.090221 -2.303926 -1.683574 12 1 0 2.379789 -1.624565 0.414804 13 1 0 0.859819 1.024884 0.494902 14 1 0 0.548883 -0.457930 1.478195 15 1 0 -1.253596 -0.880336 -0.275105 16 1 0 -0.602249 0.603870 -1.074926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386496 0.000000 3 C 2.400173 1.380512 0.000000 4 C 3.145454 2.758693 2.088867 0.000000 5 C 2.761115 2.755943 2.781113 1.389614 0.000000 6 C 2.068097 2.755034 3.207963 2.409536 1.380057 7 H 1.074248 2.120158 2.682234 3.360239 3.212000 8 H 1.073851 2.138095 3.371707 4.036232 3.362540 9 H 2.332015 3.233599 3.499185 2.727344 2.126353 10 H 2.507740 3.337046 4.069240 3.374901 2.126849 11 H 3.373304 3.171817 3.336641 2.114758 1.080283 12 H 2.117776 1.078456 2.116429 3.329556 3.128402 13 H 2.711590 2.125900 1.074885 2.388773 3.279097 14 H 3.361204 2.115336 1.074911 2.540556 3.374831 15 H 4.064841 3.408599 2.550230 1.074677 2.121284 16 H 3.361483 3.210826 2.394426 1.075784 2.124460 6 7 8 9 10 6 C 0.000000 7 H 2.389357 0.000000 8 H 2.460523 1.808352 0.000000 9 H 1.073791 2.139899 2.827342 0.000000 10 H 1.074401 2.980017 2.427688 1.800647 0.000000 11 H 2.122283 4.043138 3.772813 3.058484 2.438869 12 H 3.276268 3.054059 2.446829 3.983408 3.618196 13 H 3.518906 2.549833 3.765175 3.479455 4.481750 14 H 4.075071 3.738715 4.240972 4.473566 4.891338 15 H 3.366927 4.361015 4.929813 3.770903 4.237764 16 H 2.704927 3.223632 4.336131 2.582500 3.763860 11 12 13 14 15 11 H 0.000000 12 H 3.179127 0.000000 13 H 4.052039 3.055537 0.000000 14 H 3.689831 2.417448 1.806179 0.000000 15 H 2.411689 3.772445 2.947761 2.549787 0.000000 16 H 3.050451 4.009710 2.186151 2.995155 1.807439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.875031 1.303527 0.215205 2 6 0 1.359614 0.174379 -0.427116 3 6 0 1.199742 -1.073435 0.141403 4 6 0 -0.874231 -1.310657 0.217085 5 6 0 -1.374259 -0.172985 -0.404768 6 6 0 -1.179526 1.078333 0.143720 7 1 0 0.902135 1.332700 1.288715 8 1 0 0.938187 2.263939 -0.261005 9 1 0 -1.232431 1.204638 1.208744 10 1 0 -1.464566 1.951930 -0.412983 11 1 0 -1.610786 -0.247713 -1.456186 12 1 0 1.531578 0.233160 -1.490150 13 1 0 1.296565 -1.185086 1.206080 14 1 0 1.503359 -1.936063 -0.423506 15 1 0 -1.020799 -2.259933 -0.264915 16 1 0 -0.881467 -1.352547 1.292029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565298 3.8770404 2.4364448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2618923677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601175250 A.U. after 14 cycles Convg = 0.8058D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003506904 -0.004709760 0.004481322 2 6 0.007888679 0.004536454 -0.002947868 3 6 -0.001247283 -0.002151885 0.005722059 4 6 -0.003690178 -0.005589086 -0.008036555 5 6 -0.009477923 0.002055422 0.002204124 6 6 0.002398985 0.000056300 -0.003625612 7 1 0.000186808 0.000067279 0.000380065 8 1 0.002291044 0.001050203 0.002750610 9 1 -0.002623045 -0.000002549 -0.000277277 10 1 -0.001982942 -0.000670909 -0.001357045 11 1 0.003431323 0.003001106 0.000759774 12 1 -0.001914387 0.001252266 -0.001634045 13 1 0.000456254 -0.000694125 -0.001251943 14 1 -0.000780674 0.001153124 0.000202837 15 1 0.000481582 0.001184896 0.001869226 16 1 0.001074854 -0.000538738 0.000760329 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477923 RMS 0.003162887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008356358 RMS 0.001743775 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.21302 0.00157 0.01233 0.01680 0.01978 Eigenvalues --- 0.02269 0.02507 0.02710 0.02942 0.03788 Eigenvalues --- 0.04307 0.04652 0.05540 0.05627 0.05828 Eigenvalues --- 0.05984 0.06635 0.06744 0.07279 0.07438 Eigenvalues --- 0.07825 0.08830 0.10481 0.12258 0.13945 Eigenvalues --- 0.17431 0.20141 0.30007 0.34507 0.36087 Eigenvalues --- 0.38082 0.38227 0.38280 0.38560 0.38718 Eigenvalues --- 0.38731 0.38890 0.38902 0.41681 0.44375 Eigenvalues --- 0.45431 0.554901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.57849 -0.56144 -0.23318 0.23084 -0.22347 R4 D22 D23 D10 A28 1 0.22177 -0.10882 -0.10872 0.09810 -0.09716 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06249 -0.22347 0.00139 -0.21302 2 R2 0.00341 0.00355 -0.00179 0.00157 3 R3 0.00411 0.00167 0.00249 0.01233 4 R4 -0.06309 0.22177 -0.00189 0.01680 5 R5 0.00000 -0.00107 0.00051 0.01978 6 R6 0.57112 -0.56144 -0.00007 0.02269 7 R7 -0.00342 -0.00335 -0.00017 0.02507 8 R8 -0.00412 -0.00194 0.00027 0.02710 9 R9 -0.06454 0.23084 0.00130 0.02942 10 R10 -0.00412 -0.00169 0.00415 0.03788 11 R11 -0.00342 -0.00336 -0.00200 0.04307 12 R12 0.06463 -0.23318 -0.00108 0.04652 13 R13 0.00001 -0.00290 0.00090 0.05540 14 R14 0.00341 0.00335 -0.00044 0.05627 15 R15 0.00411 0.00202 0.00301 0.05828 16 R16 -0.57202 0.57849 -0.00127 0.05984 17 A1 -0.02983 0.02964 -0.00278 0.06635 18 A2 -0.05006 0.03626 -0.00112 0.06744 19 A3 -0.01108 -0.00634 0.00032 0.07279 20 A4 0.00494 -0.00738 -0.00204 0.07438 21 A5 -0.01258 0.01284 -0.00058 0.07825 22 A6 0.00763 -0.00720 -0.00194 0.08830 23 A7 -0.10422 0.08748 -0.00141 0.10481 24 A8 0.03220 -0.03200 -0.00102 0.12258 25 A9 0.05216 -0.03428 -0.00090 0.13945 26 A10 -0.01891 0.01593 0.00436 0.17431 27 A11 -0.05487 0.00719 -0.00147 0.20141 28 A12 0.01340 0.00520 0.00123 0.30007 29 A13 -0.10746 0.09452 0.00289 0.34507 30 A14 -0.05632 0.01753 0.00051 0.36087 31 A15 -0.01697 0.01722 -0.00003 0.38082 32 A16 0.05988 -0.04729 -0.00066 0.38227 33 A17 0.03026 -0.03470 0.00013 0.38280 34 A18 0.01508 0.00696 -0.00044 0.38560 35 A19 -0.00510 0.00943 -0.00044 0.38718 36 A20 0.01183 -0.00354 0.00027 0.38731 37 A21 -0.00691 -0.00546 -0.00051 0.38890 38 A22 -0.02779 0.03093 0.00031 0.38902 39 A23 -0.05361 0.02780 -0.00011 0.41681 40 A24 -0.01012 -0.00110 -0.00416 0.44375 41 A25 0.10728 -0.08217 0.00890 0.45431 42 A26 0.01693 -0.03315 -0.00814 0.55490 43 A27 0.05306 -0.00209 0.000001000.00000 44 A28 0.10691 -0.09716 0.000001000.00000 45 A29 0.01559 -0.02171 0.000001000.00000 46 A30 0.05348 0.00974 0.000001000.00000 47 D1 0.02074 -0.02581 0.000001000.00000 48 D2 0.02227 -0.03237 0.000001000.00000 49 D3 -0.17121 0.09588 0.000001000.00000 50 D4 -0.16967 0.08932 0.000001000.00000 51 D5 -0.05734 0.04368 0.000001000.00000 52 D6 0.01860 -0.01840 0.000001000.00000 53 D7 -0.17103 0.09573 0.000001000.00000 54 D8 -0.05463 0.04606 0.000001000.00000 55 D9 0.02131 -0.01602 0.000001000.00000 56 D10 -0.16832 0.09810 0.000001000.00000 57 D11 -0.00340 -0.00531 0.000001000.00000 58 D12 -0.00971 -0.00845 0.000001000.00000 59 D13 -0.00776 0.00629 0.000001000.00000 60 D14 0.00446 -0.01708 0.000001000.00000 61 D15 -0.00185 -0.02022 0.000001000.00000 62 D16 0.00010 -0.00548 0.000001000.00000 63 D17 0.00535 -0.00656 0.000001000.00000 64 D18 -0.00096 -0.00971 0.000001000.00000 65 D19 0.00099 0.00503 0.000001000.00000 66 D20 0.05379 -0.04543 0.000001000.00000 67 D21 0.05197 -0.04532 0.000001000.00000 68 D22 0.16805 -0.10882 0.000001000.00000 69 D23 0.16622 -0.10872 0.000001000.00000 70 D24 -0.02020 0.01941 0.000001000.00000 71 D25 -0.02202 0.01951 0.000001000.00000 72 D26 -0.02167 0.03235 0.000001000.00000 73 D27 0.16980 -0.08599 0.000001000.00000 74 D28 -0.02353 0.03180 0.000001000.00000 75 D29 0.16794 -0.08653 0.000001000.00000 76 D30 -0.05357 0.05274 0.000001000.00000 77 D31 -0.05204 0.04618 0.000001000.00000 78 D32 0.00433 -0.00814 0.000001000.00000 79 D33 -0.00315 0.00229 0.000001000.00000 80 D34 -0.00524 -0.00265 0.000001000.00000 81 D35 0.00663 -0.01046 0.000001000.00000 82 D36 -0.00085 -0.00003 0.000001000.00000 83 D37 -0.00294 -0.00497 0.000001000.00000 84 D38 0.00747 0.00250 0.000001000.00000 85 D39 -0.00001 0.01293 0.000001000.00000 86 D40 -0.00210 0.00799 0.000001000.00000 87 D41 0.05301 -0.04260 0.000001000.00000 88 D42 0.05116 -0.04314 0.000001000.00000 RFO step: Lambda0=9.109101744D-06 Lambda=-2.85024520D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05608153 RMS(Int)= 0.00183433 Iteration 2 RMS(Cart)= 0.00207550 RMS(Int)= 0.00071414 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00071414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62010 -0.00368 0.00000 -0.01564 -0.01567 2.60443 R2 2.03004 -0.00003 0.00000 -0.00114 -0.00114 2.02889 R3 2.02928 0.00019 0.00000 -0.00023 -0.00023 2.02905 R4 2.60879 0.00363 0.00000 0.00602 0.00573 2.61452 R5 2.03799 -0.00211 0.00000 -0.00722 -0.00722 2.03077 R6 3.94739 0.00414 0.00000 0.06740 0.06714 4.01453 R7 2.03124 -0.00063 0.00000 -0.00181 -0.00181 2.02943 R8 2.03129 0.00004 0.00000 -0.00350 -0.00350 2.02779 R9 2.62599 -0.00478 0.00000 -0.03076 -0.03059 2.59540 R10 2.03084 0.00016 0.00000 -0.00073 -0.00073 2.03011 R11 2.03294 -0.00082 0.00000 -0.00539 -0.00539 2.02755 R12 2.60793 0.00357 0.00000 0.02370 0.02385 2.63178 R13 2.04144 -0.00322 0.00000 -0.00341 -0.00341 2.03802 R14 2.02917 0.00017 0.00000 0.00026 0.00026 2.02943 R15 2.03032 0.00015 0.00000 0.00054 0.00054 2.03087 R16 3.90814 0.00836 0.00000 0.12289 0.12313 4.03127 A1 2.06718 -0.00013 0.00000 -0.00754 -0.00773 2.05945 A2 2.09713 -0.00091 0.00000 0.00712 0.00734 2.10446 A3 2.00136 0.00000 0.00000 0.00526 0.00524 2.00660 A4 2.10001 0.00224 0.00000 -0.00823 -0.00895 2.09105 A5 2.05781 -0.00075 0.00000 0.01629 0.01626 2.07407 A6 2.06424 -0.00173 0.00000 0.00637 0.00619 2.07042 A7 1.80550 0.00109 0.00000 0.00093 -0.00053 1.80497 A8 2.08445 -0.00123 0.00000 -0.02907 -0.02928 2.05517 A9 2.06716 0.00120 0.00000 0.05446 0.05376 2.12092 A10 1.61256 -0.00046 0.00000 0.01872 0.01948 1.63204 A11 1.78068 -0.00089 0.00000 -0.08638 -0.08476 1.69592 A12 1.99517 0.00007 0.00000 0.00842 0.00784 2.00300 A13 1.82149 -0.00059 0.00000 -0.02022 -0.02084 1.80066 A14 1.79207 -0.00101 0.00000 -0.04090 -0.03991 1.75216 A15 1.61812 -0.00057 0.00000 -0.04629 -0.04541 1.57270 A16 2.06392 0.00151 0.00000 0.02698 0.02540 2.08932 A17 2.06759 -0.00010 0.00000 0.03655 0.03477 2.10236 A18 1.99637 -0.00023 0.00000 -0.00254 -0.00553 1.99084 A19 2.11028 0.00219 0.00000 0.01765 0.01656 2.12684 A20 2.04620 0.00046 0.00000 0.02438 0.02439 2.07059 A21 2.07195 -0.00295 0.00000 -0.02483 -0.02524 2.04671 A22 2.08736 -0.00128 0.00000 -0.02099 -0.02150 2.06586 A23 2.08734 -0.00069 0.00000 -0.04071 -0.04079 2.04655 A24 1.98800 0.00059 0.00000 0.02666 0.02413 2.01213 A25 1.81576 -0.00119 0.00000 -0.03099 -0.03177 1.78399 A26 1.63340 -0.00062 0.00000 -0.00869 -0.00907 1.62433 A27 1.71175 0.00396 0.00000 0.03120 0.03183 1.74358 A28 1.82622 -0.00007 0.00000 -0.01389 -0.01404 1.81218 A29 1.57265 0.00191 0.00000 0.04610 0.04602 1.61867 A30 1.76495 0.00099 0.00000 0.04411 0.04415 1.80911 D1 0.60454 0.00120 0.00000 -0.03819 -0.03792 0.56661 D2 -2.91174 0.00010 0.00000 0.00573 0.00576 -2.90598 D3 -3.06539 -0.00096 0.00000 -0.02668 -0.02630 -3.09169 D4 -0.29848 -0.00207 0.00000 0.01725 0.01738 -0.28110 D5 1.08941 -0.00020 0.00000 0.09260 0.09258 1.18200 D6 -0.66662 0.00011 0.00000 0.07971 0.07992 -0.58671 D7 3.04258 0.00002 0.00000 0.01266 0.01156 3.05414 D8 -1.67615 0.00070 0.00000 0.04645 0.04686 -1.62928 D9 2.85100 0.00100 0.00000 0.03356 0.03420 2.88520 D10 0.27702 0.00091 0.00000 -0.03349 -0.03416 0.24286 D11 0.06304 0.00049 0.00000 -0.08213 -0.08191 -0.01887 D12 2.22639 0.00146 0.00000 -0.07961 -0.07960 2.14678 D13 -2.03675 0.00090 0.00000 -0.10145 -0.10096 -2.13771 D14 2.17560 -0.00073 0.00000 -0.10667 -0.10670 2.06889 D15 -1.94424 0.00024 0.00000 -0.10414 -0.10440 -2.04864 D16 0.07581 -0.00032 0.00000 -0.12598 -0.12576 -0.04995 D17 -2.09201 -0.00091 0.00000 -0.10595 -0.10623 -2.19824 D18 0.07133 0.00006 0.00000 -0.10342 -0.10393 -0.03259 D19 2.09138 -0.00050 0.00000 -0.12526 -0.12528 1.96610 D20 -1.12802 0.00100 0.00000 0.01678 0.01681 -1.11121 D21 1.65966 -0.00054 0.00000 0.06530 0.06597 1.72562 D22 -3.10469 0.00190 0.00000 0.06798 0.06853 -3.03616 D23 -0.31701 0.00036 0.00000 0.11651 0.11768 -0.19933 D24 0.63840 -0.00007 0.00000 -0.03730 -0.03849 0.59992 D25 -2.85711 -0.00161 0.00000 0.01122 0.01067 -2.84644 D26 -0.67263 -0.00128 0.00000 0.01764 0.01755 -0.65508 D27 3.00731 0.00138 0.00000 0.08183 0.08113 3.08844 D28 2.82797 -0.00042 0.00000 -0.04146 -0.04065 2.78732 D29 0.22472 0.00224 0.00000 0.02272 0.02293 0.24765 D30 -1.17654 0.00272 0.00000 -0.00618 -0.00568 -1.18223 D31 1.59037 0.00161 0.00000 0.03774 0.03800 1.62836 D32 0.09435 -0.00026 0.00000 -0.04833 -0.04793 0.04642 D33 2.20143 -0.00102 0.00000 -0.05840 -0.05873 2.14269 D34 -2.08485 0.00009 0.00000 -0.01711 -0.01616 -2.10101 D35 -2.00877 0.00034 0.00000 -0.03072 -0.03069 -2.03946 D36 0.09830 -0.00042 0.00000 -0.04080 -0.04149 0.05682 D37 2.09521 0.00069 0.00000 0.00050 0.00109 2.09630 D38 2.25770 -0.00008 0.00000 -0.03874 -0.03869 2.21902 D39 -1.91841 -0.00084 0.00000 -0.04882 -0.04949 -1.96790 D40 0.07850 0.00026 0.00000 -0.00752 -0.00691 0.07159 D41 1.04926 0.00053 0.00000 0.05718 0.05652 1.10578 D42 -1.73332 0.00140 0.00000 -0.00192 -0.00169 -1.73501 Item Value Threshold Converged? Maximum Force 0.008356 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.161073 0.001800 NO RMS Displacement 0.056377 0.001200 NO Predicted change in Energy=-1.731484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714300 -0.209631 -1.086135 2 6 0 2.132554 -0.646787 0.084300 3 6 0 1.007187 -0.007704 0.573505 4 6 0 -0.489388 -0.479739 -0.858456 5 6 0 0.189587 -1.234401 -1.783538 6 6 0 1.233614 -0.706616 -2.539186 7 1 0 2.666502 0.838955 -1.311726 8 1 0 3.560272 -0.724441 -1.501099 9 1 0 1.153929 0.308468 -2.880621 10 1 0 1.746508 -1.376075 -3.205309 11 1 0 0.110612 -2.308765 -1.732402 12 1 0 2.355207 -1.637853 0.435097 13 1 0 0.922516 1.050431 0.410703 14 1 0 0.485779 -0.372694 1.437432 15 1 0 -1.222527 -0.945418 -0.226202 16 1 0 -0.659219 0.565902 -1.028686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378206 0.000000 3 C 2.389437 1.383546 0.000000 4 C 3.223105 2.791285 2.124397 0.000000 5 C 2.812596 2.758483 2.780090 1.373425 0.000000 6 C 2.133256 2.773870 3.198217 2.417656 1.392679 7 H 1.073643 2.107467 2.650330 3.450224 3.264432 8 H 1.073729 2.134923 3.366888 4.107628 3.420723 9 H 2.433797 3.265115 3.471669 2.722299 2.124616 10 H 2.605401 3.391522 4.086376 3.363089 2.113175 11 H 3.406349 3.186036 3.378747 2.114028 1.078476 12 H 2.117288 1.074637 2.119834 3.332600 3.126503 13 H 2.653068 2.109806 1.073929 2.438372 3.251512 14 H 3.370650 2.148944 1.073058 2.496700 3.347374 15 H 4.096276 3.382627 2.547639 1.074289 2.121997 16 H 3.461991 3.240887 2.381796 1.072934 2.128699 6 7 8 9 10 6 C 0.000000 7 H 2.438979 0.000000 8 H 2.547799 1.810772 0.000000 9 H 1.073929 2.242928 2.959809 0.000000 10 H 1.074688 3.055881 2.572684 1.815009 0.000000 11 H 2.116345 4.076479 3.803122 3.042503 2.390716 12 H 3.312330 3.046780 2.456696 4.028054 3.700216 13 H 3.447585 2.460279 3.709840 3.381846 4.431980 14 H 4.060081 3.712346 4.267457 4.422216 4.914393 15 H 3.382241 4.414397 4.954731 3.776998 4.227968 16 H 2.735641 3.348893 4.437597 2.604504 3.781069 11 12 13 14 15 11 H 0.000000 12 H 3.191611 0.000000 13 H 4.066483 3.046320 0.000000 14 H 3.733224 2.469830 1.808368 0.000000 15 H 2.429940 3.703642 2.998378 2.452347 0.000000 16 H 3.058033 4.010731 2.192828 2.876408 1.801496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.157392 -1.126079 0.185711 2 6 0 -1.367401 0.080825 -0.445741 3 6 0 -0.983589 1.256998 0.173536 4 6 0 1.137379 1.137199 0.187838 5 6 0 1.386108 -0.078527 -0.400753 6 6 0 0.970671 -1.274687 0.179048 7 1 0 -1.213338 -1.150539 1.257616 8 1 0 -1.408415 -2.048890 -0.302450 9 1 0 1.019056 -1.367446 1.247869 10 1 0 1.160090 -2.179345 -0.369284 11 1 0 1.652129 -0.102116 -1.445638 12 1 0 -1.533194 0.088323 -1.507485 13 1 0 -1.053959 1.304534 1.244102 14 1 0 -1.060858 2.204334 -0.324498 15 1 0 1.386119 2.042433 -0.334442 16 1 0 1.137712 1.234340 1.256365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536010 3.7836425 2.4012945 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 229.2795252325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601043863 A.U. after 14 cycles Convg = 0.4511D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278856 -0.003576260 -0.006435043 2 6 -0.002100646 0.006606964 0.009889815 3 6 0.003086281 -0.003913230 0.001753779 4 6 -0.003051423 0.000563319 0.004718990 5 6 0.001991068 0.001567383 -0.013217542 6 6 -0.008782978 -0.005777091 0.002676033 7 1 0.000039324 0.000312079 -0.001782672 8 1 0.000633965 0.000211239 0.001209806 9 1 0.002762964 0.001050217 0.001211245 10 1 0.002883213 0.002630686 -0.000470011 11 1 0.002385384 0.001959429 0.004375151 12 1 -0.001469319 -0.001414614 -0.001687062 13 1 -0.002164672 0.000089949 -0.000875699 14 1 0.004092250 -0.000278015 0.002549454 15 1 -0.001134690 -0.000503199 -0.001545478 16 1 0.001108135 0.000471145 -0.002370766 ------------------------------------------------------------------- Cartesian Forces: Max 0.013217542 RMS 0.003722314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005333214 RMS 0.001820150 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.21311 -0.00079 0.01313 0.01701 0.02025 Eigenvalues --- 0.02280 0.02512 0.02705 0.03109 0.04110 Eigenvalues --- 0.04529 0.04833 0.05580 0.05657 0.05960 Eigenvalues --- 0.06328 0.06742 0.06795 0.07307 0.07487 Eigenvalues --- 0.07855 0.09035 0.10616 0.12487 0.14049 Eigenvalues --- 0.17697 0.20192 0.30090 0.34730 0.36103 Eigenvalues --- 0.38082 0.38227 0.38282 0.38565 0.38721 Eigenvalues --- 0.38731 0.38895 0.38903 0.41730 0.45028 Eigenvalues --- 0.45540 0.558251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R4 1 0.57078 -0.56259 -0.23612 0.23266 0.22157 R1 D23 D22 D10 A28 1 -0.22111 -0.11724 -0.11455 0.10308 -0.10072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06196 -0.22111 -0.00251 -0.21311 2 R2 0.00346 0.00367 -0.00038 -0.00079 3 R3 0.00416 0.00168 -0.00045 0.01313 4 R4 -0.06234 0.22157 0.00005 0.01701 5 R5 0.00002 -0.00060 0.00085 0.02025 6 R6 0.57263 -0.56259 0.00044 0.02280 7 R7 -0.00337 -0.00328 -0.00036 0.02512 8 R8 -0.00407 -0.00174 -0.00008 0.02705 9 R9 -0.06498 0.23266 -0.00196 0.03109 10 R10 -0.00408 -0.00163 -0.00161 0.04110 11 R11 -0.00337 -0.00310 0.00195 0.04529 12 R12 0.06621 -0.23612 -0.00335 0.04833 13 R13 -0.00001 -0.00305 -0.00145 0.05580 14 R14 0.00346 0.00340 0.00038 0.05657 15 R15 0.00415 0.00202 -0.00084 0.05960 16 R16 -0.56880 0.57078 0.00479 0.06328 17 A1 -0.02909 0.02931 -0.00139 0.06742 18 A2 -0.04828 0.03439 0.00338 0.06795 19 A3 -0.01137 -0.00616 -0.00145 0.07307 20 A4 0.00031 -0.00198 0.00174 0.07487 21 A5 -0.01127 0.01077 0.00099 0.07855 22 A6 0.01122 -0.01066 -0.00390 0.09035 23 A7 -0.10718 0.08981 0.00284 0.10616 24 A8 0.03001 -0.02964 0.00137 0.12487 25 A9 0.04534 -0.03264 -0.00154 0.14049 26 A10 -0.01875 0.01633 -0.00426 0.17697 27 A11 -0.04915 0.00712 -0.00065 0.20192 28 A12 0.00976 0.00747 -0.00095 0.30090 29 A13 -0.10887 0.09536 0.00458 0.34730 30 A14 -0.05344 0.01753 0.00162 0.36103 31 A15 -0.01198 0.01679 0.00000 0.38082 32 A16 0.05193 -0.04299 -0.00013 0.38227 33 A17 0.02304 -0.03105 -0.00005 0.38282 34 A18 0.00824 0.01232 0.00055 0.38565 35 A19 0.00000 0.00443 0.00056 0.38721 36 A20 0.01013 -0.00322 0.00002 0.38731 37 A21 -0.00979 -0.00182 0.00077 0.38895 38 A22 -0.03123 0.03461 0.00028 0.38903 39 A23 -0.05971 0.03537 -0.00084 0.41730 40 A24 -0.01610 0.00014 0.00956 0.45028 41 A25 0.10228 -0.07801 0.00121 0.45540 42 A26 0.02195 -0.03578 -0.00719 0.55825 43 A27 0.05238 -0.00211 0.000001000.00000 44 A28 0.10769 -0.10072 0.000001000.00000 45 A29 0.01832 -0.02442 0.000001000.00000 46 A30 0.05687 0.00627 0.000001000.00000 47 D1 0.01695 -0.02297 0.000001000.00000 48 D2 0.01993 -0.03128 0.000001000.00000 49 D3 -0.17467 0.09740 0.000001000.00000 50 D4 -0.17169 0.08909 0.000001000.00000 51 D5 -0.05381 0.03993 0.000001000.00000 52 D6 0.02054 -0.02153 0.000001000.00000 53 D7 -0.17221 0.09882 0.000001000.00000 54 D8 -0.05256 0.04420 0.000001000.00000 55 D9 0.02179 -0.01727 0.000001000.00000 56 D10 -0.17096 0.10308 0.000001000.00000 57 D11 0.00009 -0.00389 0.000001000.00000 58 D12 -0.00611 -0.00761 0.000001000.00000 59 D13 -0.00471 0.00986 0.000001000.00000 60 D14 0.00366 -0.01140 0.000001000.00000 61 D15 -0.00254 -0.01513 0.000001000.00000 62 D16 -0.00114 0.00234 0.000001000.00000 63 D17 0.00413 -0.00014 0.000001000.00000 64 D18 -0.00207 -0.00387 0.000001000.00000 65 D19 -0.00067 0.01360 0.000001000.00000 66 D20 0.05025 -0.04634 0.000001000.00000 67 D21 0.04993 -0.04903 0.000001000.00000 68 D22 0.16825 -0.11455 0.000001000.00000 69 D23 0.16793 -0.11724 0.000001000.00000 70 D24 -0.02506 0.02374 0.000001000.00000 71 D25 -0.02538 0.02104 0.000001000.00000 72 D26 -0.01795 0.03061 0.000001000.00000 73 D27 0.16961 -0.08863 0.000001000.00000 74 D28 -0.02092 0.03352 0.000001000.00000 75 D29 0.16664 -0.08572 0.000001000.00000 76 D30 -0.05891 0.05502 0.000001000.00000 77 D31 -0.05593 0.04671 0.000001000.00000 78 D32 -0.00015 -0.00200 0.000001000.00000 79 D33 -0.00585 0.00672 0.000001000.00000 80 D34 -0.00718 0.00073 0.000001000.00000 81 D35 0.00513 -0.00812 0.000001000.00000 82 D36 -0.00057 0.00060 0.000001000.00000 83 D37 -0.00190 -0.00539 0.000001000.00000 84 D38 0.00436 0.00639 0.000001000.00000 85 D39 -0.00133 0.01510 0.000001000.00000 86 D40 -0.00266 0.00912 0.000001000.00000 87 D41 0.05709 -0.04633 0.000001000.00000 88 D42 0.05413 -0.04342 0.000001000.00000 RFO step: Lambda0=2.956151795D-05 Lambda=-2.06684014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09703147 RMS(Int)= 0.00424139 Iteration 2 RMS(Cart)= 0.00511926 RMS(Int)= 0.00150908 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00150906 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60443 0.00494 0.00000 0.01996 0.02040 2.62483 R2 2.02889 0.00068 0.00000 -0.00006 -0.00006 2.02883 R3 2.02905 -0.00007 0.00000 0.00004 0.00004 2.02909 R4 2.61452 -0.00403 0.00000 -0.00978 -0.00974 2.60478 R5 2.03077 0.00045 0.00000 0.00853 0.00853 2.03930 R6 4.01453 0.00522 0.00000 0.02602 0.02594 4.04046 R7 2.02943 0.00039 0.00000 0.00107 0.00107 2.03050 R8 2.02779 0.00016 0.00000 0.00005 0.00005 2.02784 R9 2.59540 0.00409 0.00000 0.02922 0.02906 2.62446 R10 2.03011 0.00008 0.00000 0.00091 0.00091 2.03102 R11 2.02755 0.00066 0.00000 0.00166 0.00166 2.02921 R12 2.63178 -0.00533 0.00000 -0.03343 -0.03383 2.59796 R13 2.03802 -0.00192 0.00000 -0.00242 -0.00242 2.03560 R14 2.02943 0.00040 0.00000 -0.00016 -0.00016 2.02927 R15 2.03087 0.00003 0.00000 -0.00152 -0.00152 2.02935 R16 4.03127 -0.00125 0.00000 -0.03597 -0.03584 3.99543 A1 2.05945 0.00004 0.00000 0.02758 0.02770 2.08715 A2 2.10446 -0.00033 0.00000 -0.01454 -0.01412 2.09035 A3 2.00660 -0.00008 0.00000 0.00114 0.00075 2.00735 A4 2.09105 0.00234 0.00000 -0.00390 -0.00671 2.08434 A5 2.07407 -0.00175 0.00000 0.00011 0.00135 2.07542 A6 2.07042 -0.00094 0.00000 0.00792 0.00908 2.07950 A7 1.80497 -0.00113 0.00000 -0.03442 -0.03852 1.76645 A8 2.05517 0.00159 0.00000 -0.01926 -0.01923 2.03593 A9 2.12092 -0.00235 0.00000 -0.00536 -0.00400 2.11692 A10 1.63204 -0.00279 0.00000 0.02510 0.02566 1.65770 A11 1.69592 0.00505 0.00000 0.03005 0.03180 1.72772 A12 2.00300 0.00023 0.00000 0.01657 0.01556 2.01857 A13 1.80066 0.00017 0.00000 0.00596 0.00148 1.80213 A14 1.75216 0.00082 0.00000 0.05857 0.06152 1.81368 A15 1.57270 0.00083 0.00000 0.01163 0.01259 1.58530 A16 2.08932 -0.00035 0.00000 -0.04073 -0.04129 2.04804 A17 2.10236 -0.00135 0.00000 -0.00697 -0.00672 2.09564 A18 1.99084 0.00088 0.00000 0.01403 0.01207 2.00291 A19 2.12684 0.00284 0.00000 0.01581 0.01420 2.14104 A20 2.07059 -0.00331 0.00000 -0.01773 -0.01711 2.05347 A21 2.04671 -0.00002 0.00000 0.00505 0.00564 2.05234 A22 2.06586 0.00159 0.00000 0.03900 0.03723 2.10309 A23 2.04655 0.00157 0.00000 0.05549 0.05264 2.09919 A24 2.01213 -0.00104 0.00000 -0.01637 -0.02193 1.99020 A25 1.78399 0.00208 0.00000 0.02008 0.01664 1.80062 A26 1.62433 -0.00170 0.00000 -0.06282 -0.06199 1.56234 A27 1.74358 0.00022 0.00000 0.01209 0.01412 1.75770 A28 1.81218 -0.00038 0.00000 -0.01626 -0.01977 1.79240 A29 1.61867 -0.00206 0.00000 -0.03159 -0.03000 1.58867 A30 1.80911 -0.00134 0.00000 -0.08974 -0.08631 1.72279 D1 0.56661 0.00039 0.00000 -0.01401 -0.01393 0.55268 D2 -2.90598 -0.00098 0.00000 0.00139 0.00052 -2.90546 D3 -3.09169 -0.00041 0.00000 0.01677 0.01813 -3.07356 D4 -0.28110 -0.00178 0.00000 0.03217 0.03259 -0.24851 D5 1.18200 -0.00370 0.00000 0.08121 0.08016 1.26216 D6 -0.58671 -0.00029 0.00000 0.07836 0.07828 -0.50843 D7 3.05414 0.00078 0.00000 0.09186 0.09075 -3.13830 D8 -1.62928 -0.00219 0.00000 0.06732 0.06714 -1.56214 D9 2.88520 0.00123 0.00000 0.06446 0.06526 2.95046 D10 0.24286 0.00230 0.00000 0.07796 0.07773 0.32059 D11 -0.01887 -0.00067 0.00000 -0.16535 -0.16443 -0.18330 D12 2.14678 -0.00066 0.00000 -0.18387 -0.18345 1.96333 D13 -2.13771 0.00048 0.00000 -0.16218 -0.16120 -2.29891 D14 2.06889 -0.00011 0.00000 -0.18487 -0.18499 1.88390 D15 -2.04864 -0.00010 0.00000 -0.20339 -0.20401 -2.25265 D16 -0.04995 0.00104 0.00000 -0.18170 -0.18176 -0.23171 D17 -2.19824 0.00030 0.00000 -0.15995 -0.15923 -2.35747 D18 -0.03259 0.00031 0.00000 -0.17848 -0.17825 -0.21084 D19 1.96610 0.00145 0.00000 -0.15679 -0.15599 1.81010 D20 -1.11121 0.00046 0.00000 0.06724 0.06887 -1.04234 D21 1.72562 -0.00143 0.00000 0.07981 0.08012 1.80574 D22 -3.03616 -0.00051 0.00000 0.00922 0.01154 -3.02462 D23 -0.19933 -0.00241 0.00000 0.02180 0.02279 -0.17654 D24 0.59992 0.00114 0.00000 0.08274 0.08276 0.68267 D25 -2.84644 -0.00076 0.00000 0.09531 0.09401 -2.75243 D26 -0.65508 0.00057 0.00000 0.10119 0.10198 -0.55310 D27 3.08844 -0.00267 0.00000 -0.02604 -0.02886 3.05958 D28 2.78732 0.00300 0.00000 0.09259 0.09451 2.88183 D29 0.24765 -0.00025 0.00000 -0.03464 -0.03634 0.21131 D30 -1.18223 0.00117 0.00000 0.03952 0.04096 -1.14127 D31 1.62836 -0.00020 0.00000 0.05492 0.05541 1.68378 D32 0.04642 -0.00088 0.00000 -0.13862 -0.13852 -0.09210 D33 2.14269 0.00006 0.00000 -0.11081 -0.11205 2.03064 D34 -2.10101 -0.00187 0.00000 -0.15313 -0.15304 -2.25405 D35 -2.03946 -0.00083 0.00000 -0.15346 -0.15292 -2.19237 D36 0.05682 0.00011 0.00000 -0.12565 -0.12645 -0.06963 D37 2.09630 -0.00182 0.00000 -0.16797 -0.16744 1.92886 D38 2.21902 -0.00041 0.00000 -0.14253 -0.14209 2.07693 D39 -1.96790 0.00053 0.00000 -0.11473 -0.11562 -2.08352 D40 0.07159 -0.00140 0.00000 -0.15705 -0.15661 -0.08503 D41 1.10578 -0.00154 0.00000 0.06770 0.06650 1.17228 D42 -1.73501 0.00089 0.00000 0.05910 0.05903 -1.67598 Item Value Threshold Converged? Maximum Force 0.005333 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.331008 0.001800 NO RMS Displacement 0.097316 0.001200 NO Predicted change in Energy=-1.544521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710391 -0.280418 -1.091105 2 6 0 2.098232 -0.654696 0.098219 3 6 0 1.015034 0.063419 0.557519 4 6 0 -0.501008 -0.542507 -0.823073 5 6 0 0.212039 -1.226523 -1.799014 6 6 0 1.210750 -0.637893 -2.538006 7 1 0 2.726129 0.754483 -1.376366 8 1 0 3.514183 -0.872568 -1.486340 9 1 0 1.166626 0.407712 -2.778646 10 1 0 1.788253 -1.221870 -3.229877 11 1 0 0.166751 -2.302721 -1.789311 12 1 0 2.274162 -1.646258 0.486066 13 1 0 0.976557 1.102854 0.288012 14 1 0 0.521369 -0.197532 1.473875 15 1 0 -1.185678 -1.112162 -0.221532 16 1 0 -0.786360 0.480311 -0.982746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388998 0.000000 3 C 2.389649 1.378392 0.000000 4 C 3.233206 2.759967 2.138122 0.000000 5 C 2.763695 2.735727 2.803926 1.388804 0.000000 6 C 2.114292 2.781652 3.180002 2.424915 1.374779 7 H 1.073612 2.134114 2.673074 3.521751 3.228570 8 H 1.073748 2.136168 3.361425 4.082968 3.335746 9 H 2.388415 3.205145 3.357307 2.740107 2.131112 10 H 2.512173 3.390280 4.073599 3.390422 2.128812 11 H 3.323749 3.163760 3.438868 2.116099 1.077194 12 H 2.131498 1.079152 2.124500 3.260932 3.106464 13 H 2.611817 2.093600 1.074496 2.474857 3.219653 14 H 3.373102 2.141945 1.073084 2.537761 3.444751 15 H 4.077660 3.331004 2.613818 1.074770 2.110721 16 H 3.580184 3.282925 2.406499 1.073814 2.139247 6 7 8 9 10 6 C 0.000000 7 H 2.363153 0.000000 8 H 2.543006 1.811194 0.000000 9 H 1.073846 2.125720 2.969882 0.000000 10 H 1.073883 2.867244 2.478058 1.801546 0.000000 11 H 2.102886 4.008421 3.652729 3.053683 2.423373 12 H 3.360454 3.071886 2.454920 4.012950 3.771531 13 H 3.327375 2.439778 3.672896 3.150196 4.294035 14 H 4.094429 3.727087 4.263272 4.343571 4.977906 15 H 3.366579 4.485559 4.872971 3.792385 4.231601 16 H 2.767248 3.545093 4.536360 2.654182 3.817807 11 12 13 14 15 11 H 0.000000 12 H 3.170089 0.000000 13 H 4.070504 3.046411 0.000000 14 H 3.899482 2.479285 1.817821 0.000000 15 H 2.388395 3.571617 3.137067 2.573900 0.000000 16 H 3.050285 4.005808 2.260588 2.864369 1.809661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.107742 1.168324 0.117131 2 6 0 1.354360 -0.074680 -0.451582 3 6 0 1.029006 -1.216392 0.248848 4 6 0 -1.105064 -1.189026 0.120157 5 6 0 -1.376860 0.071740 -0.394989 6 6 0 -1.001907 1.230600 0.242563 7 1 0 1.165439 1.284466 1.182882 8 1 0 1.300457 2.060804 -0.447913 9 1 0 -0.956163 1.272536 1.314614 10 1 0 -1.164590 2.183175 -0.225797 11 1 0 -1.644666 0.139339 -1.436170 12 1 0 1.512154 -0.138839 -1.517206 13 1 0 1.058665 -1.149068 1.320822 14 1 0 1.209213 -2.191795 -0.160572 15 1 0 -1.337551 -2.036039 -0.499238 16 1 0 -1.186621 -1.367976 1.175809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375349 3.8155621 2.4161681 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 229.5164512215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599983142 A.U. after 14 cycles Convg = 0.5920D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002238564 -0.007496000 0.004880151 2 6 0.011730914 0.009485679 -0.000518940 3 6 -0.001208040 -0.005604442 0.000141987 4 6 0.002470700 -0.003929953 -0.005429816 5 6 -0.013664424 0.002236184 -0.004827403 6 6 0.005566278 -0.000656295 -0.001971166 7 1 0.002089450 0.000253678 0.003587952 8 1 0.000922970 0.000606087 0.000745111 9 1 -0.003042817 -0.000073970 0.000695152 10 1 -0.002992913 -0.001148062 -0.001787678 11 1 0.003744719 0.000728014 0.003881691 12 1 -0.001399460 0.002432998 -0.002393304 13 1 -0.004138500 0.000281624 0.000796421 14 1 0.000748093 -0.000223725 0.000441666 15 1 -0.000690067 0.002313382 0.001507863 16 1 0.002101663 0.000794798 0.000250310 ------------------------------------------------------------------- Cartesian Forces: Max 0.013664424 RMS 0.003990880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008099433 RMS 0.001915902 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.21293 0.00150 0.01341 0.01770 0.02037 Eigenvalues --- 0.02296 0.02520 0.02721 0.03252 0.04111 Eigenvalues --- 0.04553 0.04968 0.05571 0.05671 0.05960 Eigenvalues --- 0.06412 0.06754 0.06912 0.07301 0.07482 Eigenvalues --- 0.07878 0.09050 0.10611 0.12540 0.14073 Eigenvalues --- 0.17652 0.20209 0.30114 0.34764 0.36107 Eigenvalues --- 0.38082 0.38229 0.38281 0.38566 0.38721 Eigenvalues --- 0.38730 0.38895 0.38903 0.41641 0.45286 Eigenvalues --- 0.45467 0.561051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R4 1 0.56917 -0.56144 -0.23749 0.23355 0.22124 R1 D23 D22 D10 A28 1 -0.21979 -0.11409 -0.11211 0.10453 -0.10239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06285 -0.21979 0.00329 -0.21293 2 R2 0.00343 0.00368 0.00160 0.00150 3 R3 0.00413 0.00168 -0.00187 0.01341 4 R4 -0.06134 0.22124 0.00276 0.01770 5 R5 0.00000 -0.00021 -0.00088 0.02037 6 R6 0.57097 -0.56144 -0.00120 0.02296 7 R7 -0.00341 -0.00328 -0.00090 0.02520 8 R8 -0.00410 -0.00175 -0.00033 0.02721 9 R9 -0.06607 0.23355 0.00366 0.03252 10 R10 -0.00411 -0.00162 0.00118 0.04111 11 R11 -0.00341 -0.00311 -0.00111 0.04553 12 R12 0.06552 -0.23749 0.00332 0.04968 13 R13 0.00000 -0.00310 0.00114 0.05571 14 R14 0.00343 0.00337 -0.00085 0.05671 15 R15 0.00413 0.00196 -0.00035 0.05960 16 R16 -0.57046 0.56917 -0.00261 0.06412 17 A1 -0.02719 0.02894 0.00070 0.06754 18 A2 -0.04676 0.03216 -0.00394 0.06912 19 A3 -0.00846 -0.00725 0.00111 0.07301 20 A4 -0.00638 0.00476 0.00169 0.07482 21 A5 -0.00800 0.00766 -0.00067 0.07878 22 A6 0.01446 -0.01399 -0.00224 0.09050 23 A7 -0.10594 0.08933 0.00008 0.10611 24 A8 0.02860 -0.02937 -0.00072 0.12540 25 A9 0.04810 -0.03488 -0.00008 0.14073 26 A10 -0.02028 0.01806 0.00268 0.17652 27 A11 -0.05143 0.00801 -0.00349 0.20209 28 A12 0.01227 0.00675 0.00066 0.30114 29 A13 -0.10792 0.09453 0.00336 0.34764 30 A14 -0.05647 0.02176 -0.00147 0.36107 31 A15 -0.01511 0.01847 0.00011 0.38082 32 A16 0.05645 -0.04734 0.00065 0.38229 33 A17 0.02881 -0.03526 0.00005 0.38281 34 A18 0.01305 0.00887 -0.00017 0.38566 35 A19 0.00666 -0.00247 -0.00034 0.38721 36 A20 0.00675 0.00011 0.00001 0.38730 37 A21 -0.01331 0.00178 0.00024 0.38895 38 A22 -0.02166 0.02834 -0.00028 0.38903 39 A23 -0.05040 0.03127 0.00231 0.41641 40 A24 -0.00701 -0.00599 -0.00570 0.45286 41 A25 0.10319 -0.07682 0.00598 0.45467 42 A26 0.02041 -0.03706 -0.01121 0.56105 43 A27 0.05139 -0.00159 0.000001000.00000 44 A28 0.10788 -0.10239 0.000001000.00000 45 A29 0.01205 -0.02062 0.000001000.00000 46 A30 0.05406 0.00648 0.000001000.00000 47 D1 0.01854 -0.02391 0.000001000.00000 48 D2 0.02148 -0.03195 0.000001000.00000 49 D3 -0.17373 0.09825 0.000001000.00000 50 D4 -0.17079 0.09020 0.000001000.00000 51 D5 -0.05386 0.04185 0.000001000.00000 52 D6 0.01946 -0.01949 0.000001000.00000 53 D7 -0.17252 0.10042 0.000001000.00000 54 D8 -0.05271 0.04596 0.000001000.00000 55 D9 0.02061 -0.01538 0.000001000.00000 56 D10 -0.17137 0.10453 0.000001000.00000 57 D11 0.00535 -0.01169 0.000001000.00000 58 D12 -0.00470 -0.01276 0.000001000.00000 59 D13 -0.00308 0.00463 0.000001000.00000 60 D14 0.00770 -0.01888 0.000001000.00000 61 D15 -0.00235 -0.01995 0.000001000.00000 62 D16 -0.00072 -0.00256 0.000001000.00000 63 D17 0.00664 -0.00650 0.000001000.00000 64 D18 -0.00341 -0.00757 0.000001000.00000 65 D19 -0.00179 0.00982 0.000001000.00000 66 D20 0.05406 -0.04526 0.000001000.00000 67 D21 0.05221 -0.04724 0.000001000.00000 68 D22 0.16796 -0.11211 0.000001000.00000 69 D23 0.16611 -0.11409 0.000001000.00000 70 D24 -0.02181 0.02420 0.000001000.00000 71 D25 -0.02366 0.02222 0.000001000.00000 72 D26 -0.02362 0.03707 0.000001000.00000 73 D27 0.17144 -0.09239 0.000001000.00000 74 D28 -0.02494 0.03931 0.000001000.00000 75 D29 0.17012 -0.09015 0.000001000.00000 76 D30 -0.05945 0.05750 0.000001000.00000 77 D31 -0.05651 0.04946 0.000001000.00000 78 D32 -0.00742 0.00032 0.000001000.00000 79 D33 -0.00934 0.00768 0.000001000.00000 80 D34 -0.00950 -0.00146 0.000001000.00000 81 D35 0.00216 -0.01000 0.000001000.00000 82 D36 0.00024 -0.00264 0.000001000.00000 83 D37 0.00008 -0.01178 0.000001000.00000 84 D38 0.00248 0.00514 0.000001000.00000 85 D39 0.00056 0.01250 0.000001000.00000 86 D40 0.00040 0.00336 0.000001000.00000 87 D41 0.05206 -0.04333 0.000001000.00000 88 D42 0.05074 -0.04109 0.000001000.00000 RFO step: Lambda0=5.079693643D-05 Lambda=-2.92904216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05313370 RMS(Int)= 0.00134118 Iteration 2 RMS(Cart)= 0.00159443 RMS(Int)= 0.00046398 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00046398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62483 -0.00713 0.00000 -0.00725 -0.00724 2.61759 R2 2.02883 -0.00068 0.00000 0.00027 0.00027 2.02910 R3 2.02909 0.00008 0.00000 0.00041 0.00041 2.02950 R4 2.60478 0.00134 0.00000 0.00487 0.00487 2.60965 R5 2.03930 -0.00332 0.00000 -0.00384 -0.00384 2.03546 R6 4.04046 0.00158 0.00000 -0.03730 -0.03738 4.00309 R7 2.03050 0.00022 0.00000 -0.00013 -0.00013 2.03037 R8 2.02784 0.00009 0.00000 0.00100 0.00100 2.02884 R9 2.62446 -0.00420 0.00000 -0.00972 -0.00975 2.61471 R10 2.03102 0.00006 0.00000 -0.00006 -0.00006 2.03096 R11 2.02921 0.00016 0.00000 0.00080 0.00080 2.03001 R12 2.59796 0.00184 0.00000 0.01754 0.01757 2.61553 R13 2.03560 -0.00085 0.00000 0.00103 0.00103 2.03663 R14 2.02927 -0.00010 0.00000 0.00097 0.00097 2.03024 R15 2.02935 0.00017 0.00000 0.00116 0.00116 2.03050 R16 3.99543 0.00810 0.00000 -0.01302 -0.01295 3.98248 A1 2.08715 -0.00166 0.00000 -0.01630 -0.01692 2.07023 A2 2.09035 -0.00001 0.00000 0.00130 0.00143 2.09178 A3 2.00735 0.00017 0.00000 -0.00315 -0.00334 2.00402 A4 2.08434 0.00219 0.00000 0.00479 0.00372 2.08806 A5 2.07542 -0.00126 0.00000 -0.00510 -0.00478 2.07063 A6 2.07950 -0.00154 0.00000 -0.00691 -0.00656 2.07295 A7 1.76645 0.00178 0.00000 0.02955 0.02821 1.79466 A8 2.03593 0.00083 0.00000 0.02491 0.02519 2.06113 A9 2.11692 0.00014 0.00000 -0.00871 -0.00850 2.10842 A10 1.65770 -0.00286 0.00000 -0.03428 -0.03425 1.62345 A11 1.72772 0.00033 0.00000 -0.00189 -0.00122 1.72650 A12 2.01857 -0.00071 0.00000 -0.01404 -0.01435 2.00422 A13 1.80213 0.00120 0.00000 0.01209 0.01071 1.81285 A14 1.81368 -0.00110 0.00000 -0.02305 -0.02240 1.79128 A15 1.58530 -0.00169 0.00000 -0.00790 -0.00760 1.57770 A16 2.04804 0.00014 0.00000 0.01635 0.01657 2.06461 A17 2.09564 0.00084 0.00000 -0.00252 -0.00232 2.09331 A18 2.00291 -0.00016 0.00000 -0.00508 -0.00541 1.99750 A19 2.14104 0.00046 0.00000 -0.01408 -0.01456 2.12648 A20 2.05347 -0.00065 0.00000 0.00257 0.00254 2.05601 A21 2.05234 -0.00051 0.00000 0.00395 0.00393 2.05627 A22 2.10309 -0.00183 0.00000 -0.02305 -0.02367 2.07942 A23 2.09919 -0.00074 0.00000 -0.02039 -0.02164 2.07755 A24 1.99020 0.00116 0.00000 0.00903 0.00748 1.99769 A25 1.80062 0.00050 0.00000 0.00725 0.00619 1.80681 A26 1.56234 0.00086 0.00000 0.04578 0.04623 1.60857 A27 1.75770 0.00182 0.00000 -0.01354 -0.01293 1.74477 A28 1.79240 -0.00003 0.00000 0.01831 0.01746 1.80986 A29 1.58867 0.00100 0.00000 0.01652 0.01702 1.60569 A30 1.72279 0.00234 0.00000 0.04355 0.04441 1.76720 D1 0.55268 0.00428 0.00000 0.05067 0.05051 0.60319 D2 -2.90546 0.00185 0.00000 0.02416 0.02371 -2.88175 D3 -3.07356 0.00086 0.00000 0.00797 0.00838 -3.06518 D4 -0.24851 -0.00158 0.00000 -0.01854 -0.01842 -0.26693 D5 1.26216 -0.00241 0.00000 -0.06654 -0.06683 1.19533 D6 -0.50843 -0.00032 0.00000 -0.05067 -0.05080 -0.55923 D7 -3.13830 -0.00069 0.00000 -0.05164 -0.05207 3.09282 D8 -1.56214 -0.00002 0.00000 -0.04030 -0.04033 -1.60247 D9 2.95046 0.00207 0.00000 -0.02443 -0.02429 2.92616 D10 0.32059 0.00170 0.00000 -0.02541 -0.02556 0.29502 D11 -0.18330 0.00171 0.00000 0.09235 0.09274 -0.09056 D12 1.96333 0.00192 0.00000 0.10592 0.10607 2.06940 D13 -2.29891 0.00112 0.00000 0.09528 0.09565 -2.20326 D14 1.88390 0.00215 0.00000 0.11501 0.11490 1.99881 D15 -2.25265 0.00236 0.00000 0.12858 0.12823 -2.12442 D16 -0.23171 0.00157 0.00000 0.11794 0.11782 -0.11389 D17 -2.35747 0.00085 0.00000 0.09263 0.09280 -2.26467 D18 -0.21084 0.00106 0.00000 0.10620 0.10613 -0.10471 D19 1.81010 0.00026 0.00000 0.09556 0.09572 1.90582 D20 -1.04234 0.00158 0.00000 -0.02774 -0.02726 -1.06960 D21 1.80574 -0.00131 0.00000 -0.05672 -0.05655 1.74919 D22 -3.02462 0.00206 0.00000 -0.01546 -0.01503 -3.03965 D23 -0.17654 -0.00083 0.00000 -0.04444 -0.04431 -0.22085 D24 0.68267 0.00057 0.00000 -0.03052 -0.03052 0.65216 D25 -2.75243 -0.00231 0.00000 -0.05950 -0.05980 -2.81223 D26 -0.55310 -0.00242 0.00000 -0.07143 -0.07113 -0.62423 D27 3.05958 0.00072 0.00000 0.01028 0.00939 3.06896 D28 2.88183 0.00049 0.00000 -0.04225 -0.04162 2.84021 D29 0.21131 0.00363 0.00000 0.03946 0.03890 0.25021 D30 -1.14127 0.00347 0.00000 -0.00318 -0.00271 -1.14398 D31 1.68378 0.00103 0.00000 -0.02969 -0.02950 1.65427 D32 -0.09210 -0.00015 0.00000 0.06897 0.06914 -0.02296 D33 2.03064 -0.00178 0.00000 0.05254 0.05243 2.08307 D34 -2.25405 -0.00022 0.00000 0.06852 0.06852 -2.18553 D35 -2.19237 0.00127 0.00000 0.07274 0.07268 -2.11969 D36 -0.06963 -0.00036 0.00000 0.05630 0.05597 -0.01366 D37 1.92886 0.00120 0.00000 0.07228 0.07206 2.00092 D38 2.07693 0.00078 0.00000 0.06764 0.06776 2.14468 D39 -2.08352 -0.00086 0.00000 0.05120 0.05105 -2.03247 D40 -0.08503 0.00071 0.00000 0.06718 0.06714 -0.01789 D41 1.17228 -0.00183 0.00000 -0.04736 -0.04777 1.12451 D42 -1.67598 0.00108 0.00000 -0.01818 -0.01826 -1.69424 Item Value Threshold Converged? Maximum Force 0.008099 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.188437 0.001800 NO RMS Displacement 0.052990 0.001200 NO Predicted change in Energy=-1.724888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704304 -0.246707 -1.096218 2 6 0 2.120284 -0.644438 0.095175 3 6 0 1.006824 0.023004 0.566130 4 6 0 -0.487912 -0.506526 -0.838413 5 6 0 0.198717 -1.232107 -1.795776 6 6 0 1.226472 -0.674599 -2.536433 7 1 0 2.703212 0.797586 -1.346020 8 1 0 3.526440 -0.806364 -1.501527 9 1 0 1.160193 0.356829 -2.829708 10 1 0 1.773888 -1.297188 -3.219998 11 1 0 0.135616 -2.307135 -1.752749 12 1 0 2.326799 -1.634344 0.466150 13 1 0 0.917205 1.071921 0.351339 14 1 0 0.512681 -0.297249 1.463855 15 1 0 -1.210074 -1.020455 -0.230615 16 1 0 -0.707219 0.531402 -1.007516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385167 0.000000 3 C 2.391147 1.380968 0.000000 4 C 3.213132 2.773679 2.118343 0.000000 5 C 2.781792 2.759252 2.794091 1.383645 0.000000 6 C 2.107439 2.779419 3.187601 2.418809 1.384077 7 H 1.073755 2.120444 2.670961 3.484486 3.254909 8 H 1.073964 2.133765 3.363261 4.079785 3.367727 9 H 2.398650 3.237167 3.415652 2.725232 2.125598 10 H 2.545511 3.396534 4.082409 3.378289 2.124572 11 H 3.357761 3.180926 3.400846 2.113526 1.077737 12 H 2.123451 1.077120 2.121117 3.300978 3.131587 13 H 2.651023 2.111612 1.074426 2.425151 3.230306 14 H 3.370422 2.139676 1.073615 2.519012 3.405544 15 H 4.082930 3.367316 2.576480 1.074737 2.116417 16 H 3.500259 3.254735 2.381759 1.074238 2.133551 6 7 8 9 10 6 C 0.000000 7 H 2.401077 0.000000 8 H 2.525519 1.809570 0.000000 9 H 1.074358 2.185521 2.952322 0.000000 10 H 1.074496 2.960323 2.503096 1.806853 0.000000 11 H 2.114073 4.049354 3.716600 3.050623 2.420072 12 H 3.338763 3.056131 2.448764 4.023483 3.742602 13 H 3.388983 2.479135 3.710684 3.269474 4.370473 14 H 4.080956 3.727263 4.258572 4.391102 4.952676 15 H 3.372414 4.456816 4.908729 3.777613 4.232850 16 H 2.744301 3.437510 4.467386 2.614974 3.794036 11 12 13 14 15 11 H 0.000000 12 H 3.190210 0.000000 13 H 4.056610 3.053524 0.000000 14 H 3.811609 2.464603 1.809960 0.000000 15 H 2.404853 3.656749 3.040070 2.522329 0.000000 16 H 3.053365 4.008418 2.185727 2.877932 1.806848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.092212 1.175148 0.154389 2 6 0 1.370507 -0.043623 -0.442130 3 6 0 1.033266 -1.214683 0.207452 4 6 0 -1.084266 -1.188569 0.154932 5 6 0 -1.387095 0.042103 -0.400237 6 6 0 -1.013897 1.228660 0.206785 7 1 0 1.161338 1.252302 1.223135 8 1 0 1.288189 2.087562 -0.377112 9 1 0 -1.023082 1.293214 1.279162 10 1 0 -1.212646 2.156959 -0.296506 11 1 0 -1.645623 0.071834 -1.446085 12 1 0 1.540834 -0.071074 -1.505343 13 1 0 1.063083 -1.224200 1.281422 14 1 0 1.199577 -2.168385 -0.256706 15 1 0 -1.316304 -2.073108 -0.409700 16 1 0 -1.119726 -1.319317 1.220593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482912 3.8133501 2.4115141 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 229.5199978295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601780934 A.U. after 12 cycles Convg = 0.8093D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303841 -0.005299699 -0.000637422 2 6 0.002967625 0.007656666 0.002299896 3 6 0.000884402 -0.004386620 0.002873343 4 6 -0.001784896 -0.003253668 -0.003599000 5 6 -0.005675985 0.003129007 -0.004272988 6 6 -0.000686859 -0.002140651 -0.000299981 7 1 0.000267331 0.000141175 0.000175919 8 1 0.001214990 0.000776776 0.001231666 9 1 -0.000180600 0.000200777 0.000861342 10 1 -0.000392383 0.000449392 -0.000663965 11 1 0.003007965 0.001261784 0.002899921 12 1 -0.001620458 0.000735119 -0.001600430 13 1 -0.000839531 -0.000225116 0.000086743 14 1 0.001708029 -0.000101680 0.001017200 15 1 -0.000425444 0.001240803 0.000541740 16 1 0.001251973 -0.000184065 -0.000913985 ------------------------------------------------------------------- Cartesian Forces: Max 0.007656666 RMS 0.002331871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004231003 RMS 0.001074770 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.21334 0.00070 0.01276 0.01754 0.02052 Eigenvalues --- 0.02359 0.02512 0.02744 0.03343 0.04122 Eigenvalues --- 0.04560 0.05000 0.05574 0.05658 0.05951 Eigenvalues --- 0.06403 0.06751 0.06904 0.07298 0.07494 Eigenvalues --- 0.07864 0.09053 0.10592 0.12422 0.14021 Eigenvalues --- 0.17673 0.20204 0.30067 0.34553 0.36110 Eigenvalues --- 0.38082 0.38229 0.38281 0.38565 0.38721 Eigenvalues --- 0.38731 0.38896 0.38903 0.41720 0.45181 Eigenvalues --- 0.45416 0.553711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R4 1 0.57265 -0.55904 -0.23682 0.23323 0.22108 R1 D22 D23 D10 A28 1 -0.22042 -0.11157 -0.11032 0.10287 -0.10166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06263 -0.22042 -0.00156 -0.21334 2 R2 0.00344 0.00359 0.00168 0.00070 3 R3 0.00414 0.00161 -0.00079 0.01276 4 R4 -0.06186 0.22108 -0.00063 0.01754 5 R5 0.00000 -0.00015 0.00000 0.02052 6 R6 0.57201 -0.55904 0.00027 0.02359 7 R7 -0.00340 -0.00323 -0.00019 0.02512 8 R8 -0.00409 -0.00187 0.00042 0.02744 9 R9 -0.06540 0.23323 -0.00003 0.03343 10 R10 -0.00410 -0.00164 -0.00019 0.04122 11 R11 -0.00340 -0.00312 0.00010 0.04560 12 R12 0.06531 -0.23682 -0.00045 0.05000 13 R13 0.00000 -0.00300 0.00000 0.05574 14 R14 0.00344 0.00329 0.00018 0.05658 15 R15 0.00414 0.00194 -0.00011 0.05951 16 R16 -0.57009 0.57265 0.00049 0.06403 17 A1 -0.03043 0.03172 -0.00011 0.06751 18 A2 -0.04900 0.03447 -0.00034 0.06904 19 A3 -0.01114 -0.00554 -0.00027 0.07298 20 A4 -0.00272 0.00029 -0.00008 0.07494 21 A5 -0.00940 0.00970 -0.00020 0.07864 22 A6 0.01231 -0.01102 0.00008 0.09053 23 A7 -0.10605 0.08696 0.00004 0.10592 24 A8 0.02842 -0.03051 -0.00007 0.12422 25 A9 0.04838 -0.03367 0.00006 0.14021 26 A10 -0.01860 0.01900 0.00053 0.17673 27 A11 -0.05138 0.00739 -0.00014 0.20204 28 A12 0.01061 0.00814 0.00077 0.30067 29 A13 -0.10828 0.09339 0.00353 0.34553 30 A14 -0.05518 0.02051 -0.00020 0.36110 31 A15 -0.01454 0.01855 -0.00001 0.38082 32 A16 0.05598 -0.04691 -0.00028 0.38229 33 A17 0.02721 -0.03335 -0.00003 0.38281 34 A18 0.01153 0.01011 -0.00029 0.38565 35 A19 0.00293 0.00225 -0.00008 0.38721 36 A20 0.00833 -0.00123 -0.00008 0.38731 37 A21 -0.01109 -0.00063 -0.00009 0.38896 38 A22 -0.02744 0.03379 0.00016 0.38903 39 A23 -0.05598 0.03424 0.00008 0.41720 40 A24 -0.01191 -0.00244 0.00234 0.45181 41 A25 0.10390 -0.07875 0.00280 0.45416 42 A26 0.02057 -0.03909 -0.00821 0.55371 43 A27 0.05253 -0.00210 0.000001000.00000 44 A28 0.10747 -0.10166 0.000001000.00000 45 A29 0.01567 -0.02414 0.000001000.00000 46 A30 0.05545 0.00396 0.000001000.00000 47 D1 0.01773 -0.02868 0.000001000.00000 48 D2 0.02073 -0.03416 0.000001000.00000 49 D3 -0.17349 0.09557 0.000001000.00000 50 D4 -0.17048 0.09009 0.000001000.00000 51 D5 -0.05418 0.04569 0.000001000.00000 52 D6 0.02045 -0.01755 0.000001000.00000 53 D7 -0.17171 0.10144 0.000001000.00000 54 D8 -0.05293 0.04712 0.000001000.00000 55 D9 0.02170 -0.01612 0.000001000.00000 56 D10 -0.17046 0.10287 0.000001000.00000 57 D11 0.00253 -0.01295 0.000001000.00000 58 D12 -0.00660 -0.01565 0.000001000.00000 59 D13 -0.00461 0.00175 0.000001000.00000 60 D14 0.00653 -0.02264 0.000001000.00000 61 D15 -0.00260 -0.02534 0.000001000.00000 62 D16 -0.00060 -0.00795 0.000001000.00000 63 D17 0.00676 -0.00954 0.000001000.00000 64 D18 -0.00237 -0.01225 0.000001000.00000 65 D19 -0.00038 0.00515 0.000001000.00000 66 D20 0.05272 -0.04510 0.000001000.00000 67 D21 0.05133 -0.04385 0.000001000.00000 68 D22 0.16791 -0.11157 0.000001000.00000 69 D23 0.16652 -0.11032 0.000001000.00000 70 D24 -0.02273 0.02386 0.000001000.00000 71 D25 -0.02412 0.02510 0.000001000.00000 72 D26 -0.02086 0.03814 0.000001000.00000 73 D27 0.17022 -0.09003 0.000001000.00000 74 D28 -0.02290 0.03700 0.000001000.00000 75 D29 0.16818 -0.09117 0.000001000.00000 76 D30 -0.05837 0.05399 0.000001000.00000 77 D31 -0.05537 0.04851 0.000001000.00000 78 D32 -0.00288 -0.00480 0.000001000.00000 79 D33 -0.00692 0.00438 0.000001000.00000 80 D34 -0.00806 -0.00333 0.000001000.00000 81 D35 0.00370 -0.01178 0.000001000.00000 82 D36 -0.00034 -0.00260 0.000001000.00000 83 D37 -0.00148 -0.01031 0.000001000.00000 84 D38 0.00408 0.00249 0.000001000.00000 85 D39 0.00004 0.01166 0.000001000.00000 86 D40 -0.00111 0.00396 0.000001000.00000 87 D41 0.05393 -0.04103 0.000001000.00000 88 D42 0.05189 -0.04218 0.000001000.00000 RFO step: Lambda0=1.138285678D-05 Lambda=-1.53435165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09409256 RMS(Int)= 0.00385916 Iteration 2 RMS(Cart)= 0.00479478 RMS(Int)= 0.00110171 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00110170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61759 -0.00070 0.00000 -0.00930 -0.00937 2.60821 R2 2.02910 0.00010 0.00000 0.00151 0.00151 2.03061 R3 2.02950 0.00006 0.00000 -0.00005 -0.00005 2.02945 R4 2.60965 -0.00159 0.00000 0.00707 0.00702 2.61667 R5 2.03546 -0.00154 0.00000 0.00127 0.00127 2.03673 R6 4.00309 0.00423 0.00000 0.00469 0.00446 4.00755 R7 2.03037 -0.00017 0.00000 -0.00084 -0.00084 2.02953 R8 2.02884 0.00009 0.00000 0.00099 0.00099 2.02982 R9 2.61471 -0.00206 0.00000 -0.00817 -0.00824 2.60647 R10 2.03096 0.00000 0.00000 -0.00189 -0.00189 2.02907 R11 2.03001 -0.00029 0.00000 -0.00073 -0.00073 2.02929 R12 2.61553 -0.00071 0.00000 -0.00443 -0.00425 2.61128 R13 2.03663 -0.00132 0.00000 -0.00329 -0.00329 2.03334 R14 2.03024 -0.00003 0.00000 -0.00107 -0.00107 2.02917 R15 2.03050 -0.00004 0.00000 -0.00100 -0.00100 2.02950 R16 3.98248 0.00270 0.00000 0.01560 0.01585 3.99833 A1 2.07023 -0.00041 0.00000 0.01454 0.01414 2.08436 A2 2.09178 -0.00017 0.00000 0.00627 0.00668 2.09846 A3 2.00402 -0.00009 0.00000 -0.00215 -0.00255 2.00147 A4 2.08806 0.00288 0.00000 0.02818 0.02612 2.11417 A5 2.07063 -0.00147 0.00000 -0.01734 -0.01642 2.05421 A6 2.07295 -0.00173 0.00000 -0.01403 -0.01322 2.05973 A7 1.79466 0.00003 0.00000 0.01081 0.00673 1.80139 A8 2.06113 -0.00014 0.00000 -0.01448 -0.01480 2.04633 A9 2.10842 -0.00031 0.00000 -0.02842 -0.02860 2.07982 A10 1.62345 -0.00117 0.00000 0.02860 0.02977 1.65323 A11 1.72650 0.00187 0.00000 0.03722 0.03947 1.76597 A12 2.00422 0.00006 0.00000 0.00655 0.00454 2.00876 A13 1.81285 -0.00025 0.00000 -0.00617 -0.01027 1.80258 A14 1.79128 -0.00036 0.00000 -0.03861 -0.03636 1.75492 A15 1.57770 0.00017 0.00000 0.04113 0.04256 1.62025 A16 2.06461 0.00054 0.00000 0.03857 0.03919 2.10380 A17 2.09331 -0.00037 0.00000 -0.03544 -0.03520 2.05811 A18 1.99750 0.00004 0.00000 -0.00317 -0.00302 1.99448 A19 2.12648 0.00224 0.00000 -0.00008 -0.00204 2.12444 A20 2.05601 -0.00128 0.00000 0.00397 0.00435 2.06037 A21 2.05627 -0.00141 0.00000 -0.01393 -0.01327 2.04301 A22 2.07942 -0.00020 0.00000 0.01863 0.01881 2.09822 A23 2.07755 0.00006 0.00000 0.00490 0.00513 2.08268 A24 1.99769 0.00007 0.00000 -0.00309 -0.00395 1.99374 A25 1.80681 0.00011 0.00000 -0.01492 -0.01777 1.78904 A26 1.60857 -0.00051 0.00000 -0.02543 -0.02486 1.58371 A27 1.74477 0.00169 0.00000 0.00288 0.00465 1.74942 A28 1.80986 0.00003 0.00000 0.01064 0.00788 1.81774 A29 1.60569 -0.00012 0.00000 -0.03538 -0.03500 1.57069 A30 1.76720 0.00021 0.00000 -0.01577 -0.01406 1.75314 D1 0.60319 0.00117 0.00000 -0.08471 -0.08459 0.51860 D2 -2.88175 -0.00021 0.00000 -0.09781 -0.09862 -2.98036 D3 -3.06518 -0.00026 0.00000 -0.04658 -0.04535 -3.11053 D4 -0.26693 -0.00164 0.00000 -0.05969 -0.05938 -0.32631 D5 1.19533 -0.00206 0.00000 -0.08132 -0.08229 1.11304 D6 -0.55923 -0.00065 0.00000 -0.11664 -0.11626 -0.67549 D7 3.09282 0.00016 0.00000 -0.03990 -0.04162 3.05120 D8 -1.60247 -0.00073 0.00000 -0.06756 -0.06762 -1.67008 D9 2.92616 0.00068 0.00000 -0.10288 -0.10160 2.82457 D10 0.29502 0.00149 0.00000 -0.02614 -0.02695 0.26807 D11 -0.09056 0.00074 0.00000 0.16217 0.16206 0.07150 D12 2.06940 0.00108 0.00000 0.18535 0.18552 2.25492 D13 -2.20326 0.00112 0.00000 0.18804 0.18797 -2.01528 D14 1.99881 0.00026 0.00000 0.15748 0.15702 2.15582 D15 -2.12442 0.00059 0.00000 0.18067 0.18048 -1.94394 D16 -0.11389 0.00063 0.00000 0.18335 0.18293 0.06904 D17 -2.26467 0.00034 0.00000 0.17487 0.17499 -2.08968 D18 -0.10471 0.00067 0.00000 0.19805 0.19845 0.09374 D19 1.90582 0.00072 0.00000 0.20074 0.20091 2.10673 D20 -1.06960 0.00067 0.00000 -0.08269 -0.08177 -1.15137 D21 1.74919 -0.00118 0.00000 -0.12065 -0.12074 1.62846 D22 -3.03965 0.00101 0.00000 -0.04971 -0.04828 -3.08793 D23 -0.22085 -0.00083 0.00000 -0.08767 -0.08724 -0.30810 D24 0.65216 0.00059 0.00000 -0.04903 -0.04914 0.60302 D25 -2.81223 -0.00125 0.00000 -0.08699 -0.08810 -2.90033 D26 -0.62423 -0.00048 0.00000 -0.02058 -0.02070 -0.64493 D27 3.06896 -0.00037 0.00000 -0.05978 -0.06093 3.00803 D28 2.84021 0.00134 0.00000 0.01423 0.01481 2.85502 D29 0.25021 0.00146 0.00000 -0.02498 -0.02542 0.22479 D30 -1.14398 0.00185 0.00000 -0.05051 -0.04896 -1.19294 D31 1.65427 0.00047 0.00000 -0.06362 -0.06299 1.59128 D32 -0.02296 -0.00045 0.00000 0.12262 0.12249 0.09953 D33 2.08307 -0.00069 0.00000 0.13331 0.13298 2.21605 D34 -2.18553 -0.00062 0.00000 0.11965 0.11971 -2.06582 D35 -2.11969 0.00011 0.00000 0.11780 0.11774 -2.00196 D36 -0.01366 -0.00013 0.00000 0.12849 0.12822 0.11456 D37 2.00092 -0.00006 0.00000 0.11483 0.11496 2.11588 D38 2.14468 0.00010 0.00000 0.12506 0.12502 2.26971 D39 -2.03247 -0.00014 0.00000 0.13575 0.13550 -1.89697 D40 -0.01789 -0.00007 0.00000 0.12209 0.12224 0.10435 D41 1.12451 -0.00068 0.00000 -0.04994 -0.05140 1.07311 D42 -1.69424 0.00115 0.00000 -0.01513 -0.01589 -1.71013 Item Value Threshold Converged? Maximum Force 0.004231 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.327691 0.001800 NO RMS Displacement 0.094133 0.001200 NO Predicted change in Energy=-1.229821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.683424 -0.185610 -1.106789 2 6 0 2.126990 -0.634522 0.073818 3 6 0 0.990226 -0.043991 0.599548 4 6 0 -0.486875 -0.443755 -0.868695 5 6 0 0.180581 -1.231333 -1.783379 6 6 0 1.227567 -0.738962 -2.538922 7 1 0 2.579220 0.848422 -1.379890 8 1 0 3.548633 -0.672497 -1.516302 9 1 0 1.202821 0.270666 -2.903705 10 1 0 1.799858 -1.413705 -3.147698 11 1 0 0.116711 -2.299749 -1.673034 12 1 0 2.374322 -1.632686 0.396505 13 1 0 0.908610 1.023823 0.518642 14 1 0 0.535444 -0.470655 1.474134 15 1 0 -1.265250 -0.858865 -0.256544 16 1 0 -0.614851 0.597050 -1.100011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380207 0.000000 3 C 2.408020 1.384685 0.000000 4 C 3.189690 2.785141 2.120702 0.000000 5 C 2.795627 2.755698 2.782741 1.379284 0.000000 6 C 2.115826 2.765190 3.223245 2.411662 1.381829 7 H 1.074554 2.125300 2.690628 3.366300 3.200257 8 H 1.073940 2.133306 3.378948 4.093536 3.424529 9 H 2.372610 3.246397 3.523774 2.739842 2.134503 10 H 2.540515 3.330511 4.071053 3.371024 2.125249 11 H 3.373164 3.140971 3.319051 2.110922 1.075997 12 H 2.109375 1.077790 2.116814 3.346750 3.118570 13 H 2.693459 2.105333 1.073980 2.454763 3.303794 14 H 3.369901 2.126207 1.074137 2.556307 3.363918 15 H 4.094901 3.415664 2.546387 1.073738 2.135506 16 H 3.389871 3.226815 2.423986 1.073852 2.107768 6 7 8 9 10 6 C 0.000000 7 H 2.385394 0.000000 8 H 2.537225 1.808746 0.000000 9 H 1.073791 2.133139 2.883968 0.000000 10 H 1.073966 2.974856 2.503808 1.803633 0.000000 11 H 2.102337 4.007601 3.801395 3.049791 2.406801 12 H 3.275747 3.058343 2.441270 3.985793 3.597128 13 H 3.543704 2.534981 3.740083 3.516570 4.491983 14 H 4.081132 3.749992 4.250030 4.490035 4.883586 15 H 3.381976 4.353927 4.979477 3.791395 4.249883 16 H 2.692564 3.216148 4.372602 2.581428 3.750597 11 12 13 14 15 11 H 0.000000 12 H 3.134449 0.000000 13 H 4.059147 3.036490 0.000000 14 H 3.664094 2.427565 1.812645 0.000000 15 H 2.447939 3.777798 2.978438 2.527539 0.000000 16 H 3.042200 4.018263 2.263428 3.014862 1.803924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.023879 -1.221695 0.218727 2 6 0 -1.368884 -0.050878 -0.425580 3 6 0 -1.098325 1.183876 0.139692 4 6 0 1.020451 1.226741 0.219231 5 6 0 1.384804 0.052502 -0.405935 6 6 0 1.090091 -1.182586 0.139184 7 1 0 -0.996923 -1.245073 1.292689 8 1 0 -1.214771 -2.170996 -0.245743 9 1 0 1.132673 -1.328237 1.202199 10 1 0 1.279807 -2.069949 -0.435271 11 1 0 1.593410 0.084621 -1.461028 12 1 0 -1.535762 -0.094958 -1.489459 13 1 0 -1.228595 1.277656 1.201609 14 1 0 -1.303655 2.074328 -0.424848 15 1 0 1.215448 2.175177 -0.244836 16 1 0 1.032823 1.249669 1.292768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406138 3.8169132 2.4081820 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 229.5424586095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601685331 A.U. after 14 cycles Convg = 0.7045D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684179 -0.002234104 0.002286356 2 6 0.004622292 0.002337425 0.001441199 3 6 0.002356995 -0.001847889 -0.000181268 4 6 -0.000665146 0.004046975 0.002295436 5 6 0.000369697 -0.002513465 -0.006572299 6 6 -0.000697381 -0.001604853 -0.002105305 7 1 0.001654723 0.000363491 0.003084170 8 1 -0.000045646 -0.000357783 0.000523187 9 1 -0.002170892 -0.000001156 0.000599208 10 1 -0.001690962 -0.000372508 -0.001579510 11 1 0.000618202 -0.000106618 0.002114003 12 1 -0.000701638 0.000824203 -0.001233478 13 1 -0.004857879 0.000272583 -0.001682455 14 1 0.000080682 0.001013144 0.000447435 15 1 0.000100215 -0.001364975 -0.000735907 16 1 0.000342559 0.001545531 0.001299227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006572299 RMS 0.002005624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006486490 RMS 0.001372866 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21401 0.00289 0.01053 0.01566 0.01974 Eigenvalues --- 0.02153 0.02529 0.02848 0.03860 0.04198 Eigenvalues --- 0.04615 0.05438 0.05588 0.05650 0.05945 Eigenvalues --- 0.06423 0.06789 0.06892 0.07336 0.07651 Eigenvalues --- 0.08297 0.09104 0.10714 0.12365 0.14014 Eigenvalues --- 0.17674 0.20277 0.30091 0.33719 0.36118 Eigenvalues --- 0.38082 0.38243 0.38281 0.38565 0.38721 Eigenvalues --- 0.38731 0.38898 0.38908 0.41737 0.44316 Eigenvalues --- 0.45390 0.530601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.57845 -0.55050 -0.23717 0.23245 -0.22184 R4 D23 D22 D10 D7 1 0.22087 -0.11796 -0.11437 0.10208 0.09946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06254 -0.22184 0.00562 -0.21401 2 R2 0.00340 0.00361 -0.00049 0.00289 3 R3 0.00410 0.00160 0.00160 0.01053 4 R4 -0.06390 0.22087 -0.00041 0.01566 5 R5 0.00000 -0.00064 -0.00031 0.01974 6 R6 0.57049 -0.55050 -0.00011 0.02153 7 R7 -0.00343 -0.00313 -0.00040 0.02529 8 R8 -0.00413 -0.00186 -0.00082 0.02848 9 R9 -0.06407 0.23245 0.00115 0.03860 10 R10 -0.00413 -0.00185 0.00149 0.04198 11 R11 -0.00343 -0.00293 -0.00128 0.04615 12 R12 0.06489 -0.23717 -0.00457 0.05438 13 R13 0.00000 -0.00350 -0.00110 0.05588 14 R14 0.00340 0.00313 0.00008 0.05650 15 R15 0.00410 0.00180 0.00015 0.05945 16 R16 -0.57188 0.57845 0.00121 0.06423 17 A1 -0.02365 0.02744 0.00008 0.06789 18 A2 -0.05023 0.03617 -0.00262 0.06892 19 A3 -0.00876 -0.00703 0.00120 0.07336 20 A4 0.00527 -0.00420 -0.00141 0.07651 21 A5 -0.01296 0.01124 0.00439 0.08297 22 A6 0.00758 -0.00859 0.00029 0.09104 23 A7 -0.10620 0.08730 0.00170 0.10714 24 A8 0.03498 -0.03626 0.00057 0.12365 25 A9 0.05249 -0.03836 -0.00083 0.14014 26 A10 -0.02044 0.02006 -0.00004 0.17674 27 A11 -0.05419 0.01356 -0.00432 0.20277 28 A12 0.01570 0.00595 -0.00191 0.30091 29 A13 -0.10653 0.09305 0.00363 0.33719 30 A14 -0.05390 0.01581 -0.00072 0.36118 31 A15 -0.01717 0.02235 0.00002 0.38082 32 A16 0.05511 -0.04341 -0.00147 0.38243 33 A17 0.02736 -0.03648 0.00001 0.38281 34 A18 0.01207 0.01052 0.00050 0.38565 35 A19 -0.00519 0.01159 0.00010 0.38721 36 A20 0.01218 -0.00609 0.00000 0.38731 37 A21 -0.00712 -0.00619 0.00037 0.38898 38 A22 -0.02706 0.03544 0.00100 0.38908 39 A23 -0.05081 0.03118 0.00251 0.41737 40 A24 -0.00891 -0.00431 -0.00313 0.44316 41 A25 0.10590 -0.08160 0.00004 0.45390 42 A26 0.01617 -0.04128 -0.00353 0.53060 43 A27 0.05277 0.00175 0.000001000.00000 44 A28 0.10764 -0.09916 0.000001000.00000 45 A29 0.01473 -0.02745 0.000001000.00000 46 A30 0.05311 0.00164 0.000001000.00000 47 D1 0.02206 -0.03817 0.000001000.00000 48 D2 0.02313 -0.04469 0.000001000.00000 49 D3 -0.17076 0.09035 0.000001000.00000 50 D4 -0.16969 0.08383 0.000001000.00000 51 D5 -0.05622 0.04049 0.000001000.00000 52 D6 0.01701 -0.02089 0.000001000.00000 53 D7 -0.17185 0.09946 0.000001000.00000 54 D8 -0.05323 0.04311 0.000001000.00000 55 D9 0.02000 -0.01827 0.000001000.00000 56 D10 -0.16886 0.10208 0.000001000.00000 57 D11 -0.00332 -0.00235 0.000001000.00000 58 D12 -0.00721 -0.00687 0.000001000.00000 59 D13 -0.00645 0.01132 0.000001000.00000 60 D14 0.00289 -0.01432 0.000001000.00000 61 D15 -0.00100 -0.01884 0.000001000.00000 62 D16 -0.00024 -0.00065 0.000001000.00000 63 D17 0.00338 -0.00027 0.000001000.00000 64 D18 -0.00050 -0.00479 0.000001000.00000 65 D19 0.00025 0.01340 0.000001000.00000 66 D20 0.05263 -0.04809 0.000001000.00000 67 D21 0.05090 -0.05168 0.000001000.00000 68 D22 0.17087 -0.11437 0.000001000.00000 69 D23 0.16914 -0.11796 0.000001000.00000 70 D24 -0.02048 0.02019 0.000001000.00000 71 D25 -0.02220 0.01660 0.000001000.00000 72 D26 -0.02207 0.04016 0.000001000.00000 73 D27 0.17047 -0.09499 0.000001000.00000 74 D28 -0.02415 0.04374 0.000001000.00000 75 D29 0.16839 -0.09140 0.000001000.00000 76 D30 -0.05362 0.05156 0.000001000.00000 77 D31 -0.05255 0.04504 0.000001000.00000 78 D32 0.00299 -0.00610 0.000001000.00000 79 D33 -0.00441 0.00759 0.000001000.00000 80 D34 -0.00603 -0.00224 0.000001000.00000 81 D35 0.00780 -0.01172 0.000001000.00000 82 D36 0.00040 0.00197 0.000001000.00000 83 D37 -0.00122 -0.00786 0.000001000.00000 84 D38 0.00817 0.00378 0.000001000.00000 85 D39 0.00076 0.01747 0.000001000.00000 86 D40 -0.00085 0.00764 0.000001000.00000 87 D41 0.05388 -0.04297 0.000001000.00000 88 D42 0.05180 -0.03938 0.000001000.00000 RFO step: Lambda0=1.474619136D-04 Lambda=-1.46490694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02455076 RMS(Int)= 0.00064532 Iteration 2 RMS(Cart)= 0.00055390 RMS(Int)= 0.00034332 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00034332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60821 -0.00280 0.00000 0.00247 0.00239 2.61061 R2 2.03061 -0.00059 0.00000 -0.00115 -0.00115 2.02946 R3 2.02945 -0.00007 0.00000 -0.00083 -0.00083 2.02862 R4 2.61667 0.00150 0.00000 -0.00735 -0.00739 2.60928 R5 2.03673 -0.00129 0.00000 -0.00120 -0.00120 2.03553 R6 4.00755 -0.00053 0.00000 0.03621 0.03619 4.04374 R7 2.02953 0.00077 0.00000 -0.00012 -0.00012 2.02941 R8 2.02982 -0.00007 0.00000 -0.00115 -0.00115 2.02868 R9 2.60647 0.00382 0.00000 0.00351 0.00354 2.61001 R10 2.02907 0.00004 0.00000 0.00042 0.00042 2.02949 R11 2.02929 0.00118 0.00000 0.00110 0.00110 2.03038 R12 2.61128 -0.00152 0.00000 0.00272 0.00281 2.61408 R13 2.03334 0.00029 0.00000 0.00383 0.00383 2.03717 R14 2.02917 -0.00015 0.00000 -0.00039 -0.00039 2.02878 R15 2.02950 0.00023 0.00000 0.00057 0.00057 2.03007 R16 3.99833 0.00649 0.00000 0.03045 0.03046 4.02880 A1 2.08436 -0.00178 0.00000 -0.02283 -0.02294 2.06142 A2 2.09846 0.00015 0.00000 0.00623 0.00622 2.10467 A3 2.00147 0.00047 0.00000 0.00688 0.00679 2.00826 A4 2.11417 0.00001 0.00000 -0.01335 -0.01352 2.10065 A5 2.05421 -0.00002 0.00000 0.01194 0.01203 2.06624 A6 2.05973 -0.00031 0.00000 0.00367 0.00372 2.06345 A7 1.80139 0.00095 0.00000 -0.00155 -0.00159 1.79980 A8 2.04633 0.00254 0.00000 0.02979 0.02881 2.07514 A9 2.07982 -0.00062 0.00000 0.01878 0.01796 2.09778 A10 1.65323 -0.00375 0.00000 -0.05459 -0.05426 1.59897 A11 1.76597 0.00041 0.00000 -0.03177 -0.03148 1.73450 A12 2.00876 -0.00063 0.00000 -0.00013 -0.00253 2.00623 A13 1.80258 0.00104 0.00000 -0.00640 -0.00665 1.79593 A14 1.75492 0.00024 0.00000 0.01005 0.01006 1.76498 A15 1.62025 -0.00136 0.00000 -0.02805 -0.02771 1.59255 A16 2.10380 -0.00145 0.00000 -0.01811 -0.01806 2.08574 A17 2.05811 0.00116 0.00000 0.02233 0.02211 2.08022 A18 1.99448 0.00035 0.00000 0.00926 0.00923 2.00371 A19 2.12444 -0.00030 0.00000 0.00205 0.00195 2.12639 A20 2.06037 -0.00101 0.00000 -0.00686 -0.00693 2.05344 A21 2.04301 0.00106 0.00000 0.00991 0.00995 2.05296 A22 2.09822 -0.00104 0.00000 -0.01161 -0.01162 2.08661 A23 2.08268 -0.00037 0.00000 -0.00985 -0.00986 2.07282 A24 1.99374 0.00054 0.00000 0.00939 0.00900 2.00273 A25 1.78904 0.00110 0.00000 0.00438 0.00425 1.79329 A26 1.58371 0.00108 0.00000 0.01979 0.01990 1.60361 A27 1.74942 0.00025 0.00000 -0.00357 -0.00342 1.74600 A28 1.81774 -0.00098 0.00000 -0.01121 -0.01116 1.80658 A29 1.57069 0.00091 0.00000 0.01782 0.01766 1.58835 A30 1.75314 0.00199 0.00000 0.02071 0.02077 1.77391 D1 0.51860 0.00292 0.00000 0.01593 0.01589 0.53450 D2 -2.98036 0.00187 0.00000 0.02392 0.02381 -2.95656 D3 -3.11053 0.00036 0.00000 -0.00469 -0.00458 -3.11511 D4 -0.32631 -0.00069 0.00000 0.00330 0.00334 -0.32297 D5 1.11304 -0.00117 0.00000 0.02560 0.02544 1.13848 D6 -0.67549 0.00180 0.00000 0.08033 0.08077 -0.59472 D7 3.05120 -0.00030 0.00000 -0.00599 -0.00642 3.04477 D8 -1.67008 -0.00018 0.00000 0.01596 0.01589 -1.65419 D9 2.82457 0.00280 0.00000 0.07069 0.07122 2.89579 D10 0.26807 0.00070 0.00000 -0.01563 -0.01598 0.25210 D11 0.07150 0.00001 0.00000 -0.03334 -0.03340 0.03810 D12 2.25492 -0.00107 0.00000 -0.05157 -0.05170 2.20322 D13 -2.01528 -0.00099 0.00000 -0.04706 -0.04726 -2.06254 D14 2.15582 0.00171 0.00000 -0.01962 -0.01992 2.13591 D15 -1.94394 0.00063 0.00000 -0.03785 -0.03822 -1.98216 D16 0.06904 0.00070 0.00000 -0.03333 -0.03378 0.03527 D17 -2.08968 0.00014 0.00000 -0.04022 -0.03972 -2.12939 D18 0.09374 -0.00094 0.00000 -0.05844 -0.05802 0.03573 D19 2.10673 -0.00086 0.00000 -0.05393 -0.05357 2.05315 D20 -1.15137 0.00032 0.00000 0.00105 0.00111 -1.15026 D21 1.62846 -0.00025 0.00000 0.01906 0.01903 1.64748 D22 -3.08793 -0.00003 0.00000 0.00173 0.00177 -3.08616 D23 -0.30810 -0.00061 0.00000 0.01973 0.01968 -0.28842 D24 0.60302 -0.00029 0.00000 -0.02825 -0.02839 0.57463 D25 -2.90033 -0.00086 0.00000 -0.01025 -0.01048 -2.91081 D26 -0.64493 -0.00099 0.00000 0.01227 0.01226 -0.63267 D27 3.00803 0.00076 0.00000 0.03599 0.03596 3.04399 D28 2.85502 -0.00001 0.00000 -0.00229 -0.00234 2.85268 D29 0.22479 0.00173 0.00000 0.02144 0.02137 0.24616 D30 -1.19294 0.00151 0.00000 -0.00327 -0.00303 -1.19597 D31 1.59128 0.00046 0.00000 0.00472 0.00489 1.59617 D32 0.09953 -0.00065 0.00000 -0.01842 -0.01840 0.08113 D33 2.21605 -0.00162 0.00000 -0.02699 -0.02711 2.18894 D34 -2.06582 -0.00071 0.00000 -0.01204 -0.01192 -2.07774 D35 -2.00196 0.00075 0.00000 -0.00067 -0.00068 -2.00264 D36 0.11456 -0.00022 0.00000 -0.00924 -0.00939 0.10517 D37 2.11588 0.00068 0.00000 0.00571 0.00580 2.12168 D38 2.26971 0.00002 0.00000 -0.01141 -0.01140 2.25831 D39 -1.89697 -0.00095 0.00000 -0.01997 -0.02010 -1.91707 D40 0.10435 -0.00005 0.00000 -0.00503 -0.00492 0.09944 D41 1.07311 -0.00086 0.00000 0.02279 0.02264 1.09576 D42 -1.71013 0.00011 0.00000 0.00823 0.00805 -1.70208 Item Value Threshold Converged? Maximum Force 0.006486 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.108367 0.001800 NO RMS Displacement 0.024581 0.001200 NO Predicted change in Energy=-6.935533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695569 -0.197118 -1.098187 2 6 0 2.134862 -0.643696 0.082763 3 6 0 1.011010 -0.028866 0.598007 4 6 0 -0.489182 -0.451442 -0.868223 5 6 0 0.186985 -1.232503 -1.784925 6 6 0 1.225275 -0.728706 -2.547618 7 1 0 2.606158 0.845844 -1.338179 8 1 0 3.554843 -0.687587 -1.514714 9 1 0 1.179915 0.284114 -2.900781 10 1 0 1.776403 -1.400852 -3.178907 11 1 0 0.120664 -2.302920 -1.675644 12 1 0 2.366705 -1.641958 0.414401 13 1 0 0.889688 1.029380 0.461297 14 1 0 0.525325 -0.431885 1.466425 15 1 0 -1.255225 -0.893962 -0.259340 16 1 0 -0.621564 0.595788 -1.068698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381474 0.000000 3 C 2.396481 1.380773 0.000000 4 C 3.203155 2.797667 2.139854 0.000000 5 C 2.799397 2.762096 2.793943 1.381159 0.000000 6 C 2.131947 2.784506 3.229649 2.415906 1.383314 7 H 1.073946 2.111853 2.656770 3.388943 3.220482 8 H 1.073501 2.137804 3.371734 4.102177 3.422341 9 H 2.403775 3.267153 3.516816 2.730973 2.128654 10 H 2.573565 3.367531 4.090629 3.372464 2.120796 11 H 3.376092 3.146746 3.336693 2.109932 1.078023 12 H 2.117460 1.077154 2.115109 3.349410 3.123439 13 H 2.682815 2.119653 1.073915 2.421103 3.264263 14 H 3.367835 2.133071 1.073529 2.545622 3.365522 15 H 4.098541 3.416483 2.572792 1.073958 2.126496 16 H 3.410710 3.234203 2.415242 1.074433 2.123530 6 7 8 9 10 6 C 0.000000 7 H 2.418426 0.000000 8 H 2.548621 1.811788 0.000000 9 H 1.073585 2.188934 2.916447 0.000000 10 H 1.074267 3.020664 2.537939 1.808939 0.000000 11 H 2.111552 4.025702 3.798524 3.052166 2.411430 12 H 3.303097 3.052545 2.458451 4.013559 3.649445 13 H 3.501007 2.493605 3.735726 3.455896 4.465800 14 H 4.085410 3.718637 4.257999 4.473660 4.907464 15 H 3.378817 4.370480 4.975471 3.780870 4.239289 16 H 2.711513 3.248590 4.391852 2.588242 3.766935 11 12 13 14 15 11 H 0.000000 12 H 3.138449 0.000000 13 H 4.032634 3.052839 0.000000 14 H 3.679283 2.441662 1.810618 0.000000 15 H 2.425726 3.759230 2.969717 2.522329 0.000000 16 H 3.053161 4.017069 2.193802 2.966196 1.809956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.043785 -1.211954 0.209642 2 6 0 -1.375984 -0.035550 -0.433931 3 6 0 -1.099319 1.183216 0.153097 4 6 0 1.039473 1.221201 0.208790 5 6 0 1.385094 0.035032 -0.408582 6 6 0 1.087331 -1.193587 0.153014 7 1 0 -1.050421 -1.220562 1.283532 8 1 0 -1.235117 -2.161102 -0.253949 9 1 0 1.135541 -1.314362 1.218694 10 1 0 1.296818 -2.083926 -0.410423 11 1 0 1.595197 0.063792 -1.465542 12 1 0 -1.540527 -0.062814 -1.498094 13 1 0 -1.158956 1.269916 1.221844 14 1 0 -1.276516 2.094656 -0.385739 15 1 0 1.243103 2.153154 -0.284549 16 1 0 1.034020 1.271112 1.282049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5444305 3.7775552 2.3970651 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 229.1580739755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602292056 A.U. after 13 cycles Convg = 0.8205D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803726 -0.003044649 -0.001249528 2 6 0.001757571 0.004417653 0.002865368 3 6 -0.001415494 -0.003325789 0.000672722 4 6 0.000049161 -0.001989949 -0.002092002 5 6 -0.003892638 0.001794508 -0.002424169 6 6 0.000796041 -0.001955257 0.000834616 7 1 0.001491456 0.000359037 -0.000034615 8 1 0.000242175 -0.000194067 0.000646050 9 1 -0.000549205 0.000343260 0.000418689 10 1 0.000019512 0.000834903 -0.000933305 11 1 0.001284027 0.001478889 0.001242558 12 1 -0.000517471 0.000850531 -0.001078934 13 1 -0.000198817 -0.000146149 -0.000085392 14 1 0.001715035 0.000616579 0.001396099 15 1 0.000007362 0.000306188 0.000255946 16 1 0.000015012 -0.000345689 -0.000434102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417653 RMS 0.001527005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002608091 RMS 0.000751548 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21559 0.00212 0.01453 0.01493 0.01925 Eigenvalues --- 0.02139 0.02517 0.03230 0.03859 0.04206 Eigenvalues --- 0.04605 0.05543 0.05628 0.05684 0.05950 Eigenvalues --- 0.06417 0.06796 0.06975 0.07332 0.07670 Eigenvalues --- 0.08301 0.09117 0.10685 0.12414 0.13999 Eigenvalues --- 0.17701 0.20129 0.30129 0.32703 0.36119 Eigenvalues --- 0.38082 0.38248 0.38282 0.38566 0.38722 Eigenvalues --- 0.38731 0.38897 0.38911 0.41738 0.43394 Eigenvalues --- 0.45407 0.517841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.56489 -0.56099 0.23643 -0.23419 -0.22145 R1 D23 D22 D10 D7 1 0.22093 0.11512 0.11323 -0.10373 -0.09990 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06269 0.22093 0.00137 -0.21559 2 R2 0.00345 -0.00342 -0.00029 0.00212 3 R3 0.00415 -0.00175 0.00007 0.01453 4 R4 -0.06318 -0.22145 -0.00063 0.01493 5 R5 0.00000 -0.00033 -0.00010 0.01925 6 R6 0.57230 0.56489 -0.00010 0.02139 7 R7 -0.00339 0.00279 -0.00040 0.02517 8 R8 -0.00409 0.00168 0.00071 0.03230 9 R9 -0.06441 -0.23419 0.00010 0.03859 10 R10 -0.00409 0.00166 -0.00004 0.04206 11 R11 -0.00339 0.00260 -0.00009 0.04605 12 R12 0.06533 0.23643 -0.00028 0.05543 13 R13 -0.00001 0.00263 0.00020 0.05628 14 R14 0.00345 -0.00302 -0.00031 0.05684 15 R15 0.00414 -0.00186 -0.00005 0.05950 16 R16 -0.56953 -0.56099 -0.00097 0.06417 17 A1 -0.02648 -0.03190 0.00003 0.06796 18 A2 -0.05059 -0.03451 0.00044 0.06975 19 A3 -0.01031 0.00697 -0.00009 0.07332 20 A4 0.00390 0.00413 0.00047 0.07670 21 A5 -0.01241 -0.01087 -0.00036 0.08301 22 A6 0.00881 0.00863 -0.00031 0.09117 23 A7 -0.10665 -0.08822 -0.00015 0.10685 24 A8 0.02824 0.03367 -0.00039 0.12414 25 A9 0.04732 0.03705 -0.00030 0.13999 26 A10 -0.01754 -0.02756 -0.00007 0.17701 27 A11 -0.05151 -0.01311 -0.00051 0.20129 28 A12 0.00955 -0.00881 0.00109 0.30129 29 A13 -0.10832 -0.09613 0.00331 0.32703 30 A14 -0.05417 -0.01717 -0.00002 0.36119 31 A15 -0.01460 -0.02463 0.00000 0.38082 32 A16 0.05386 0.04279 0.00040 0.38248 33 A17 0.02481 0.03567 0.00002 0.38282 34 A18 0.01053 -0.00923 -0.00002 0.38566 35 A19 -0.00347 -0.00676 0.00002 0.38722 36 A20 0.01167 0.00332 0.00000 0.38731 37 A21 -0.00794 0.00376 0.00008 0.38897 38 A22 -0.02813 -0.03553 -0.00029 0.38911 39 A23 -0.05323 -0.03342 -0.00019 0.41738 40 A24 -0.01104 0.00432 -0.00416 0.43394 41 A25 0.10455 0.08051 -0.00088 0.45407 42 A26 0.01992 0.04067 -0.00372 0.51784 43 A27 0.05239 0.00079 0.000001000.00000 44 A28 0.10659 0.09622 0.000001000.00000 45 A29 0.01701 0.02838 0.000001000.00000 46 A30 0.05457 -0.00070 0.000001000.00000 47 D1 0.01876 0.03080 0.000001000.00000 48 D2 0.02139 0.03847 0.000001000.00000 49 D3 -0.17339 -0.09601 0.000001000.00000 50 D4 -0.17076 -0.08835 0.000001000.00000 51 D5 -0.05431 -0.03876 0.000001000.00000 52 D6 0.02103 0.03570 0.000001000.00000 53 D7 -0.17135 -0.09990 0.000001000.00000 54 D8 -0.05278 -0.04259 0.000001000.00000 55 D9 0.02256 0.03187 0.000001000.00000 56 D10 -0.16982 -0.10373 0.000001000.00000 57 D11 -0.00258 0.00150 0.000001000.00000 58 D12 -0.00808 0.00377 0.000001000.00000 59 D13 -0.00702 -0.01336 0.000001000.00000 60 D14 0.00384 0.01380 0.000001000.00000 61 D15 -0.00166 0.01608 0.000001000.00000 62 D16 -0.00060 -0.00106 0.000001000.00000 63 D17 0.00444 -0.00204 0.000001000.00000 64 D18 -0.00106 0.00023 0.000001000.00000 65 D19 0.00000 -0.01690 0.000001000.00000 66 D20 0.05125 0.04507 0.000001000.00000 67 D21 0.05069 0.04695 0.000001000.00000 68 D22 0.16857 0.11323 0.000001000.00000 69 D23 0.16802 0.11512 0.000001000.00000 70 D24 -0.02330 -0.03062 0.000001000.00000 71 D25 -0.02385 -0.02874 0.000001000.00000 72 D26 -0.01948 -0.03295 0.000001000.00000 73 D27 0.17198 0.09731 0.000001000.00000 74 D28 -0.02260 -0.03476 0.000001000.00000 75 D29 0.16886 0.09550 0.000001000.00000 76 D30 -0.05672 -0.05350 0.000001000.00000 77 D31 -0.05408 -0.04583 0.000001000.00000 78 D32 0.00173 0.00424 0.000001000.00000 79 D33 -0.00521 -0.00879 0.000001000.00000 80 D34 -0.00609 0.00228 0.000001000.00000 81 D35 0.00643 0.01276 0.000001000.00000 82 D36 -0.00051 -0.00027 0.000001000.00000 83 D37 -0.00139 0.01080 0.000001000.00000 84 D38 0.00633 -0.00311 0.000001000.00000 85 D39 -0.00061 -0.01615 0.000001000.00000 86 D40 -0.00150 -0.00508 0.000001000.00000 87 D41 0.05677 0.04810 0.000001000.00000 88 D42 0.05365 0.04629 0.000001000.00000 RFO step: Lambda0=8.709611381D-06 Lambda=-2.22864772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01588297 RMS(Int)= 0.00012817 Iteration 2 RMS(Cart)= 0.00015350 RMS(Int)= 0.00003304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00020 0.00000 -0.00124 -0.00124 2.60936 R2 2.02946 0.00023 0.00000 0.00023 0.00023 2.02970 R3 2.02862 0.00003 0.00000 -0.00015 -0.00015 2.02848 R4 2.60928 -0.00044 0.00000 0.00193 0.00192 2.61121 R5 2.03553 -0.00123 0.00000 -0.00009 -0.00009 2.03544 R6 4.04374 0.00261 0.00000 0.01272 0.01271 4.05645 R7 2.02941 -0.00011 0.00000 0.00020 0.00020 2.02960 R8 2.02868 0.00012 0.00000 0.00006 0.00006 2.02874 R9 2.61001 -0.00172 0.00000 -0.00349 -0.00349 2.60653 R10 2.02949 0.00001 0.00000 -0.00037 -0.00037 2.02912 R11 2.03038 -0.00026 0.00000 -0.00110 -0.00110 2.02929 R12 2.61408 0.00004 0.00000 -0.00090 -0.00090 2.61319 R13 2.03717 -0.00142 0.00000 -0.00196 -0.00196 2.03521 R14 2.02878 0.00021 0.00000 0.00069 0.00069 2.02948 R15 2.03007 0.00004 0.00000 -0.00012 -0.00012 2.02995 R16 4.02880 0.00101 0.00000 0.01316 0.01316 4.04196 A1 2.06142 -0.00012 0.00000 0.00720 0.00717 2.06859 A2 2.10467 -0.00020 0.00000 0.00262 0.00259 2.10727 A3 2.00826 -0.00020 0.00000 -0.00216 -0.00224 2.00601 A4 2.10065 0.00197 0.00000 0.00299 0.00294 2.10359 A5 2.06624 -0.00125 0.00000 -0.00407 -0.00405 2.06218 A6 2.06345 -0.00093 0.00000 0.00217 0.00219 2.06564 A7 1.79980 -0.00040 0.00000 -0.00649 -0.00658 1.79321 A8 2.07514 -0.00001 0.00000 -0.01069 -0.01070 2.06444 A9 2.09778 -0.00048 0.00000 0.00018 0.00018 2.09797 A10 1.59897 -0.00059 0.00000 0.00655 0.00652 1.60549 A11 1.73450 0.00210 0.00000 0.01500 0.01504 1.74954 A12 2.00623 -0.00003 0.00000 0.00355 0.00343 2.00966 A13 1.79593 0.00026 0.00000 -0.00040 -0.00048 1.79545 A14 1.76498 -0.00018 0.00000 -0.00416 -0.00411 1.76087 A15 1.59255 0.00004 0.00000 -0.00982 -0.00980 1.58275 A16 2.08574 0.00014 0.00000 0.00199 0.00198 2.08771 A17 2.08022 -0.00023 0.00000 0.00432 0.00430 2.08451 A18 2.00371 0.00001 0.00000 0.00070 0.00064 2.00434 A19 2.12639 0.00173 0.00000 0.00443 0.00438 2.13077 A20 2.05344 -0.00104 0.00000 -0.00188 -0.00187 2.05157 A21 2.05296 -0.00096 0.00000 -0.00431 -0.00430 2.04866 A22 2.08661 -0.00016 0.00000 0.00160 0.00160 2.08821 A23 2.07282 0.00020 0.00000 0.00168 0.00168 2.07450 A24 2.00273 -0.00014 0.00000 0.00049 0.00047 2.00321 A25 1.79329 0.00042 0.00000 -0.00148 -0.00155 1.79174 A26 1.60361 -0.00010 0.00000 -0.00650 -0.00646 1.59715 A27 1.74600 0.00071 0.00000 -0.00796 -0.00792 1.73808 A28 1.80658 -0.00012 0.00000 -0.00511 -0.00520 1.80138 A29 1.58835 0.00004 0.00000 0.00111 0.00114 1.58949 A30 1.77391 0.00027 0.00000 -0.00311 -0.00308 1.77083 D1 0.53450 0.00147 0.00000 -0.00261 -0.00262 0.53187 D2 -2.95656 0.00058 0.00000 0.00128 0.00124 -2.95532 D3 -3.11511 0.00029 0.00000 0.01341 0.01345 -3.10165 D4 -0.32297 -0.00060 0.00000 0.01730 0.01731 -0.30566 D5 1.13848 -0.00148 0.00000 0.01737 0.01734 1.15583 D6 -0.59472 -0.00053 0.00000 0.01696 0.01695 -0.57777 D7 3.04477 0.00063 0.00000 0.03153 0.03150 3.07627 D8 -1.65419 -0.00053 0.00000 0.01471 0.01470 -1.63950 D9 2.89579 0.00042 0.00000 0.01430 0.01431 2.91010 D10 0.25210 0.00158 0.00000 0.02887 0.02885 0.28095 D11 0.03810 0.00016 0.00000 -0.02316 -0.02315 0.01495 D12 2.20322 0.00034 0.00000 -0.02283 -0.02284 2.18038 D13 -2.06254 0.00034 0.00000 -0.02485 -0.02484 -2.08738 D14 2.13591 -0.00009 0.00000 -0.03350 -0.03354 2.10237 D15 -1.98216 0.00009 0.00000 -0.03318 -0.03322 -2.01539 D16 0.03527 0.00010 0.00000 -0.03519 -0.03522 0.00004 D17 -2.12939 0.00000 0.00000 -0.02693 -0.02690 -2.15629 D18 0.03573 0.00018 0.00000 -0.02661 -0.02658 0.00914 D19 2.05315 0.00018 0.00000 -0.02863 -0.02858 2.02457 D20 -1.15026 0.00069 0.00000 0.00500 0.00504 -1.14522 D21 1.64748 -0.00040 0.00000 -0.00170 -0.00168 1.64580 D22 -3.08616 0.00067 0.00000 0.00950 0.00954 -3.07662 D23 -0.28842 -0.00042 0.00000 0.00280 0.00282 -0.28560 D24 0.57463 0.00083 0.00000 -0.00554 -0.00555 0.56908 D25 -2.91081 -0.00026 0.00000 -0.01224 -0.01227 -2.92308 D26 -0.63267 -0.00051 0.00000 0.01709 0.01710 -0.61557 D27 3.04399 -0.00025 0.00000 0.00927 0.00924 3.05324 D28 2.85268 0.00060 0.00000 0.02334 0.02336 2.87604 D29 0.24616 0.00086 0.00000 0.01551 0.01550 0.26166 D30 -1.19597 0.00138 0.00000 0.00362 0.00365 -1.19232 D31 1.59617 0.00049 0.00000 0.00751 0.00751 1.60367 D32 0.08113 -0.00040 0.00000 -0.02152 -0.02152 0.05962 D33 2.18894 -0.00058 0.00000 -0.02036 -0.02037 2.16857 D34 -2.07774 -0.00069 0.00000 -0.01997 -0.01997 -2.09771 D35 -2.00264 -0.00033 0.00000 -0.02694 -0.02692 -2.02956 D36 0.10517 -0.00051 0.00000 -0.02579 -0.02578 0.07940 D37 2.12168 -0.00061 0.00000 -0.02539 -0.02538 2.09630 D38 2.25831 -0.00019 0.00000 -0.02237 -0.02238 2.23592 D39 -1.91707 -0.00037 0.00000 -0.02122 -0.02123 -1.93830 D40 0.09944 -0.00047 0.00000 -0.02083 -0.02084 0.07860 D41 1.09576 -0.00059 0.00000 0.01583 0.01581 1.11156 D42 -1.70208 0.00052 0.00000 0.02207 0.02207 -1.68001 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.057045 0.001800 NO RMS Displacement 0.015903 0.001200 NO Predicted change in Energy=-1.096588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699917 -0.205918 -1.092281 2 6 0 2.127518 -0.645175 0.085031 3 6 0 1.006971 -0.019327 0.596926 4 6 0 -0.495539 -0.464051 -0.870210 5 6 0 0.189598 -1.231811 -1.788708 6 6 0 1.222073 -0.717544 -2.551445 7 1 0 2.625666 0.836307 -1.341031 8 1 0 3.548335 -0.712062 -1.512097 9 1 0 1.175802 0.300300 -2.890895 10 1 0 1.774296 -1.380733 -3.191089 11 1 0 0.140665 -2.302032 -1.678581 12 1 0 2.351360 -1.645148 0.416853 13 1 0 0.898939 1.037897 0.441606 14 1 0 0.530725 -0.401698 1.479827 15 1 0 -1.250240 -0.918559 -0.256359 16 1 0 -0.638654 0.583186 -1.059870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380816 0.000000 3 C 2.398813 1.381791 0.000000 4 C 3.213548 2.797449 2.146580 0.000000 5 C 2.799852 2.758727 2.798119 1.379314 0.000000 6 C 2.138912 2.788562 3.232030 2.416817 1.382839 7 H 1.074069 2.115796 2.666076 3.413873 3.226757 8 H 1.073424 2.138694 3.374372 4.102005 3.409951 9 H 2.411264 3.264326 3.506503 2.731443 2.129502 10 H 2.577200 3.376208 4.097716 3.373268 2.121349 11 H 3.359645 3.130989 3.337539 2.106275 1.076985 12 H 2.114323 1.077106 2.117334 3.340113 3.115857 13 H 2.672716 2.114068 1.074019 2.433368 3.260221 14 H 3.370381 2.134124 1.073561 2.565109 3.389510 15 H 4.100045 3.405956 2.575212 1.073762 2.125877 16 H 3.430714 3.235951 2.411655 1.073852 2.124010 6 7 8 9 10 6 C 0.000000 7 H 2.418601 0.000000 8 H 2.547895 1.810532 0.000000 9 H 1.073952 2.188947 2.924871 0.000000 10 H 1.074204 3.010451 2.532459 1.809470 0.000000 11 H 2.107591 4.017257 3.764032 3.051778 2.409403 12 H 3.308554 3.053362 2.454434 4.013465 3.663354 13 H 3.484874 2.489984 3.728084 3.424364 4.451123 14 H 4.102302 3.725410 4.260740 4.473493 4.931779 15 H 3.379373 4.390754 4.964458 3.783131 4.239583 16 H 2.716432 3.286170 4.406025 2.593247 3.771127 11 12 13 14 15 11 H 0.000000 12 H 3.116009 0.000000 13 H 4.028064 3.051044 0.000000 14 H 3.706611 2.447610 1.812710 0.000000 15 H 2.423083 3.735327 2.988954 2.540339 0.000000 16 H 3.051987 4.010782 2.196676 2.964373 1.809670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.043839 -1.218193 0.199003 2 6 0 -1.373478 -0.036456 -0.434628 3 6 0 -1.105184 1.179584 0.164216 4 6 0 1.040594 1.227626 0.197885 5 6 0 1.384140 0.037068 -0.407964 6 6 0 1.094573 -1.188346 0.163662 7 1 0 -1.054033 -1.244588 1.272699 8 1 0 -1.217309 -2.163727 -0.278608 9 1 0 1.133841 -1.299116 1.231165 10 1 0 1.311409 -2.082958 -0.390021 11 1 0 1.581113 0.055597 -1.466621 12 1 0 -1.532647 -0.058075 -1.499690 13 1 0 -1.160673 1.242825 1.234934 14 1 0 -1.308435 2.095299 -0.357979 15 1 0 1.230723 2.155078 -0.308719 16 1 0 1.035177 1.291966 1.269795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394748 3.7710853 2.3926477 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 229.0562964486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602405683 A.U. after 12 cycles Convg = 0.3972D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001527249 -0.002878864 -0.002658032 2 6 0.001957242 0.004408285 0.003032797 3 6 0.001270074 -0.003326533 -0.000225654 4 6 0.000367693 -0.000395557 0.000602809 5 6 -0.002600052 0.001191655 -0.003451312 6 6 0.000284745 -0.001562538 0.001023380 7 1 0.001324221 0.000270781 0.000628159 8 1 0.000551913 -0.000220868 0.001305423 9 1 -0.000726607 0.000008297 0.000403428 10 1 0.000125219 0.000779458 -0.000684281 11 1 0.000655540 0.000623588 0.000863127 12 1 -0.000619969 0.000914006 -0.000545662 13 1 -0.001113316 -0.000083797 0.000289917 14 1 0.000689818 0.000240266 0.000476005 15 1 -0.000241603 0.000181185 -0.000040642 16 1 -0.000397668 -0.000149363 -0.001019463 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408285 RMS 0.001441494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001898730 RMS 0.000640554 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21552 0.00117 0.01341 0.01645 0.01936 Eigenvalues --- 0.02142 0.02551 0.03423 0.03898 0.04209 Eigenvalues --- 0.04603 0.05491 0.05652 0.05709 0.05952 Eigenvalues --- 0.06270 0.06807 0.06985 0.07329 0.07662 Eigenvalues --- 0.08356 0.09118 0.10688 0.12429 0.13985 Eigenvalues --- 0.17732 0.20051 0.30127 0.31766 0.36125 Eigenvalues --- 0.38082 0.38250 0.38283 0.38567 0.38722 Eigenvalues --- 0.38731 0.38896 0.38912 0.41754 0.42660 Eigenvalues --- 0.45495 0.510371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.56993 -0.55838 0.23571 -0.23417 -0.22152 R1 D22 D23 D29 D10 1 0.22113 0.11165 0.11017 0.09947 -0.09792 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06283 0.22113 0.00072 -0.21552 2 R2 0.00343 -0.00348 -0.00066 0.00117 3 R3 0.00413 -0.00183 0.00053 0.01341 4 R4 -0.06303 -0.22152 0.00004 0.01645 5 R5 0.00000 0.00019 -0.00050 0.01936 6 R6 0.57155 0.56993 -0.00026 0.02142 7 R7 -0.00340 0.00275 0.00007 0.02551 8 R8 -0.00410 0.00167 -0.00073 0.03423 9 R9 -0.06473 -0.23417 0.00054 0.03898 10 R10 -0.00410 0.00157 0.00005 0.04209 11 R11 -0.00340 0.00255 -0.00017 0.04603 12 R12 0.06510 0.23571 -0.00066 0.05491 13 R13 0.00000 0.00268 0.00000 0.05652 14 R14 0.00343 -0.00304 0.00053 0.05709 15 R15 0.00413 -0.00195 0.00001 0.05952 16 R16 -0.57021 -0.55838 -0.00039 0.06270 17 A1 -0.02593 -0.03059 0.00001 0.06807 18 A2 -0.04889 -0.03272 0.00015 0.06985 19 A3 -0.00922 0.00773 -0.00014 0.07329 20 A4 0.00243 0.00279 0.00023 0.07662 21 A5 -0.01178 -0.01069 0.00037 0.08356 22 A6 0.00952 0.00975 -0.00002 0.09118 23 A7 -0.10612 -0.09054 0.00036 0.10688 24 A8 0.02844 0.03379 0.00015 0.12429 25 A9 0.04911 0.03801 -0.00063 0.13985 26 A10 -0.01881 -0.03059 0.00051 0.17732 27 A11 -0.05194 -0.00958 -0.00102 0.20051 28 A12 0.01076 -0.00707 0.00098 0.30127 29 A13 -0.10799 -0.09723 0.00330 0.31766 30 A14 -0.05380 -0.01577 -0.00028 0.36125 31 A15 -0.01476 -0.02585 -0.00005 0.38082 32 A16 0.05267 0.04120 0.00003 0.38250 33 A17 0.02417 0.03514 -0.00012 0.38283 34 A18 0.00950 -0.00861 -0.00006 0.38567 35 A19 -0.00223 -0.00536 -0.00008 0.38722 36 A20 0.01092 0.00145 -0.00004 0.38731 37 A21 -0.00857 0.00324 0.00005 0.38896 38 A22 -0.02719 -0.03348 0.00001 0.38912 39 A23 -0.05292 -0.03140 0.00120 0.41754 40 A24 -0.01073 0.00427 -0.00280 0.42660 41 A25 0.10511 0.08074 0.00035 0.45495 42 A26 0.01891 0.03831 -0.00306 0.51037 43 A27 0.05174 -0.00136 0.000001000.00000 44 A28 0.10707 0.09489 0.000001000.00000 45 A29 0.01610 0.02679 0.000001000.00000 46 A30 0.05461 -0.00397 0.000001000.00000 47 D1 0.01959 0.02834 0.000001000.00000 48 D2 0.02193 0.03617 0.000001000.00000 49 D3 -0.17330 -0.09548 0.000001000.00000 50 D4 -0.17096 -0.08765 0.000001000.00000 51 D5 -0.05492 -0.03578 0.000001000.00000 52 D6 0.02004 0.04228 0.000001000.00000 53 D7 -0.17173 -0.09403 0.000001000.00000 54 D8 -0.05314 -0.03967 0.000001000.00000 55 D9 0.02182 0.03840 0.000001000.00000 56 D10 -0.16995 -0.09792 0.000001000.00000 57 D11 -0.00180 -0.00084 0.000001000.00000 58 D12 -0.00767 0.00031 0.000001000.00000 59 D13 -0.00682 -0.01581 0.000001000.00000 60 D14 0.00462 0.01046 0.000001000.00000 61 D15 -0.00125 0.01161 0.000001000.00000 62 D16 -0.00041 -0.00451 0.000001000.00000 63 D17 0.00495 -0.00466 0.000001000.00000 64 D18 -0.00092 -0.00351 0.000001000.00000 65 D19 -0.00007 -0.01963 0.000001000.00000 66 D20 0.05243 0.04356 0.000001000.00000 67 D21 0.05123 0.04208 0.000001000.00000 68 D22 0.16982 0.11165 0.000001000.00000 69 D23 0.16862 0.11017 0.000001000.00000 70 D24 -0.02271 -0.03486 0.000001000.00000 71 D25 -0.02391 -0.03633 0.000001000.00000 72 D26 -0.02064 -0.02685 0.000001000.00000 73 D27 0.17113 0.09766 0.000001000.00000 74 D28 -0.02314 -0.02505 0.000001000.00000 75 D29 0.16864 0.09947 0.000001000.00000 76 D30 -0.05611 -0.05453 0.000001000.00000 77 D31 -0.05377 -0.04671 0.000001000.00000 78 D32 0.00092 0.00013 0.000001000.00000 79 D33 -0.00544 -0.01170 0.000001000.00000 80 D34 -0.00627 -0.00151 0.000001000.00000 81 D35 0.00599 0.00858 0.000001000.00000 82 D36 -0.00038 -0.00325 0.000001000.00000 83 D37 -0.00121 0.00693 0.000001000.00000 84 D38 0.00591 -0.00681 0.000001000.00000 85 D39 -0.00045 -0.01864 0.000001000.00000 86 D40 -0.00128 -0.00846 0.000001000.00000 87 D41 0.05536 0.05242 0.000001000.00000 88 D42 0.05287 0.05422 0.000001000.00000 RFO step: Lambda0=2.416698889D-06 Lambda=-4.35163228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05277508 RMS(Int)= 0.00115625 Iteration 2 RMS(Cart)= 0.00145373 RMS(Int)= 0.00035925 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00035925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60936 -0.00004 0.00000 0.00469 0.00465 2.61401 R2 2.02970 0.00003 0.00000 0.00003 0.00003 2.02972 R3 2.02848 0.00003 0.00000 0.00113 0.00113 2.02961 R4 2.61121 -0.00129 0.00000 -0.00570 -0.00570 2.60551 R5 2.03544 -0.00115 0.00000 -0.00132 -0.00132 2.03412 R6 4.05645 0.00190 0.00000 -0.00480 -0.00475 4.05169 R7 2.02960 -0.00001 0.00000 -0.00071 -0.00071 2.02889 R8 2.02874 0.00000 0.00000 -0.00088 -0.00088 2.02786 R9 2.60653 -0.00018 0.00000 0.00696 0.00699 2.61351 R10 2.02912 0.00007 0.00000 0.00077 0.00077 2.02989 R11 2.02929 0.00009 0.00000 0.00081 0.00081 2.03010 R12 2.61319 -0.00042 0.00000 -0.00361 -0.00359 2.60960 R13 2.03521 -0.00056 0.00000 0.00020 0.00020 2.03541 R14 2.02948 -0.00009 0.00000 0.00008 0.00008 2.02956 R15 2.02995 -0.00001 0.00000 -0.00096 -0.00096 2.02899 R16 4.04196 0.00129 0.00000 0.01416 0.01412 4.05608 A1 2.06859 -0.00042 0.00000 0.00536 0.00534 2.07393 A2 2.10727 -0.00046 0.00000 -0.02402 -0.02411 2.08315 A3 2.00601 0.00008 0.00000 0.00252 0.00217 2.00818 A4 2.10359 0.00130 0.00000 -0.00131 -0.00182 2.10177 A5 2.06218 -0.00057 0.00000 0.00021 0.00042 2.06260 A6 2.06564 -0.00098 0.00000 -0.00033 -0.00014 2.06550 A7 1.79321 0.00045 0.00000 0.00085 -0.00026 1.79295 A8 2.06444 0.00045 0.00000 0.00284 0.00284 2.06729 A9 2.09797 -0.00034 0.00000 0.01739 0.01734 2.11531 A10 1.60549 -0.00118 0.00000 -0.00137 -0.00111 1.60438 A11 1.74954 0.00093 0.00000 -0.03125 -0.03055 1.71899 A12 2.00966 -0.00024 0.00000 -0.00519 -0.00555 2.00411 A13 1.79545 -0.00007 0.00000 0.00314 0.00205 1.79750 A14 1.76087 0.00027 0.00000 0.02218 0.02274 1.78361 A15 1.58275 0.00047 0.00000 0.01495 0.01528 1.59804 A16 2.08771 -0.00007 0.00000 -0.00849 -0.00852 2.07920 A17 2.08451 -0.00026 0.00000 -0.01172 -0.01187 2.07264 A18 2.00434 0.00002 0.00000 0.00108 0.00053 2.00487 A19 2.13077 0.00104 0.00000 -0.00176 -0.00251 2.12826 A20 2.05157 -0.00077 0.00000 0.00130 0.00151 2.05309 A21 2.04866 -0.00052 0.00000 -0.00503 -0.00476 2.04390 A22 2.08821 -0.00027 0.00000 -0.00111 -0.00115 2.08706 A23 2.07450 0.00019 0.00000 0.01722 0.01725 2.09174 A24 2.00321 -0.00007 0.00000 -0.00246 -0.00271 2.00050 A25 1.79174 0.00044 0.00000 0.00305 0.00188 1.79361 A26 1.59715 0.00011 0.00000 -0.00336 -0.00310 1.59404 A27 1.73808 0.00113 0.00000 0.03595 0.03679 1.77488 A28 1.80138 0.00011 0.00000 -0.00464 -0.00574 1.79565 A29 1.58949 0.00001 0.00000 0.00029 0.00051 1.59000 A30 1.77083 0.00013 0.00000 -0.02403 -0.02331 1.74752 D1 0.53187 0.00170 0.00000 0.03952 0.03953 0.57140 D2 -2.95532 0.00071 0.00000 0.03488 0.03456 -2.92075 D3 -3.10165 -0.00006 0.00000 0.00381 0.00440 -3.09725 D4 -0.30566 -0.00106 0.00000 -0.00083 -0.00056 -0.30622 D5 1.15583 -0.00147 0.00000 0.04044 0.04008 1.19591 D6 -0.57777 -0.00048 0.00000 0.04065 0.04064 -0.53713 D7 3.07627 -0.00014 0.00000 0.01008 0.00958 3.08585 D8 -1.63950 -0.00055 0.00000 0.04498 0.04494 -1.59455 D9 2.91010 0.00044 0.00000 0.04520 0.04550 2.95560 D10 0.28095 0.00078 0.00000 0.01463 0.01444 0.29539 D11 0.01495 0.00018 0.00000 -0.08093 -0.08096 -0.06601 D12 2.18038 0.00019 0.00000 -0.08002 -0.08007 2.10031 D13 -2.08738 0.00034 0.00000 -0.07332 -0.07319 -2.16057 D14 2.10237 0.00039 0.00000 -0.07822 -0.07835 2.02402 D15 -2.01539 0.00039 0.00000 -0.07731 -0.07747 -2.09285 D16 0.00004 0.00055 0.00000 -0.07061 -0.07059 -0.07055 D17 -2.15629 0.00001 0.00000 -0.08779 -0.08782 -2.24411 D18 0.00914 0.00001 0.00000 -0.08688 -0.08694 -0.07779 D19 2.02457 0.00016 0.00000 -0.08018 -0.08006 1.94451 D20 -1.14522 0.00072 0.00000 0.03367 0.03399 -1.11124 D21 1.64580 -0.00023 0.00000 0.01488 0.01491 1.66071 D22 -3.07662 0.00047 0.00000 0.00791 0.00837 -3.06825 D23 -0.28560 -0.00048 0.00000 -0.01087 -0.01071 -0.29631 D24 0.56908 0.00115 0.00000 0.04969 0.04960 0.61868 D25 -2.92308 0.00021 0.00000 0.03090 0.03052 -2.89256 D26 -0.61557 -0.00066 0.00000 0.04556 0.04556 -0.57001 D27 3.05324 -0.00033 0.00000 0.01792 0.01746 3.07069 D28 2.87604 0.00034 0.00000 0.06311 0.06336 2.93940 D29 0.26166 0.00066 0.00000 0.03547 0.03525 0.29691 D30 -1.19232 0.00144 0.00000 0.04004 0.04042 -1.15190 D31 1.60367 0.00045 0.00000 0.03540 0.03546 1.63913 D32 0.05962 -0.00039 0.00000 -0.08359 -0.08356 -0.02394 D33 2.16857 -0.00065 0.00000 -0.08541 -0.08552 2.08305 D34 -2.09771 -0.00070 0.00000 -0.09070 -0.09078 -2.18849 D35 -2.02956 -0.00006 0.00000 -0.08871 -0.08854 -2.11811 D36 0.07940 -0.00032 0.00000 -0.09053 -0.09051 -0.01111 D37 2.09630 -0.00037 0.00000 -0.09582 -0.09577 2.00053 D38 2.23592 -0.00029 0.00000 -0.09456 -0.09443 2.14149 D39 -1.93830 -0.00055 0.00000 -0.09638 -0.09640 -2.03470 D40 0.07860 -0.00060 0.00000 -0.10167 -0.10166 -0.02306 D41 1.11156 -0.00066 0.00000 0.04269 0.04230 1.15386 D42 -1.68001 0.00033 0.00000 0.06025 0.06009 -1.61992 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.161616 0.001800 NO RMS Displacement 0.052803 0.001200 NO Predicted change in Energy=-2.554882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715932 -0.244254 -1.093681 2 6 0 2.124223 -0.647140 0.089963 3 6 0 1.016031 0.013204 0.576661 4 6 0 -0.502155 -0.497900 -0.848434 5 6 0 0.192021 -1.233194 -1.791930 6 6 0 1.202222 -0.677925 -2.552302 7 1 0 2.701065 0.798326 -1.351487 8 1 0 3.553254 -0.796086 -1.478257 9 1 0 1.146750 0.357290 -2.832871 10 1 0 1.763025 -1.295210 -3.228526 11 1 0 0.184537 -2.305783 -1.693819 12 1 0 2.319843 -1.645366 0.442009 13 1 0 0.911652 1.060862 0.366362 14 1 0 0.516785 -0.319708 1.466299 15 1 0 -1.232534 -0.991519 -0.234654 16 1 0 -0.705221 0.538032 -1.047657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383275 0.000000 3 C 2.397080 1.378775 0.000000 4 C 3.237370 2.792977 2.144064 0.000000 5 C 2.799228 2.760142 2.800486 1.383012 0.000000 6 C 2.146383 2.798678 3.209788 2.416708 1.380940 7 H 1.074084 2.121296 2.678342 3.491974 3.258276 8 H 1.074023 2.126882 3.363798 4.114843 3.404018 9 H 2.418464 3.241496 3.429343 2.718129 2.127135 10 H 2.563221 3.400416 4.092603 3.381062 2.129720 11 H 3.319341 3.113736 3.350248 2.110608 1.077092 12 H 2.116211 1.076410 2.113981 3.308413 3.112555 13 H 2.662795 2.112817 1.073642 2.429880 3.230911 14 H 3.375713 2.141348 1.073095 2.535346 3.399409 15 H 4.109345 3.389954 2.593018 1.074169 2.124352 16 H 3.509754 3.271783 2.424162 1.074281 2.120431 6 7 8 9 10 6 C 0.000000 7 H 2.422355 0.000000 8 H 2.587448 1.812304 0.000000 9 H 1.073995 2.192010 2.992744 0.000000 10 H 1.073694 2.964133 2.552936 1.807510 0.000000 11 H 2.102997 4.010685 3.697824 3.052089 2.422438 12 H 3.339299 3.055093 2.435159 4.013928 3.729006 13 H 3.409752 2.494380 3.718727 3.284110 4.381681 14 H 4.092346 3.736442 4.256464 4.397505 4.954402 15 H 3.376073 4.463638 4.948586 3.772401 4.246042 16 H 2.716771 3.429701 4.483291 2.578654 3.769510 11 12 13 14 15 11 H 0.000000 12 H 3.091512 0.000000 13 H 4.013395 3.051622 0.000000 14 H 3.747163 2.461211 1.808799 0.000000 15 H 2.421682 3.674884 3.028369 2.530748 0.000000 16 H 3.049013 4.017132 2.210674 2.923866 1.810679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.137234 1.149979 0.162474 2 6 0 1.373783 -0.075748 -0.433418 3 6 0 1.011145 -1.243425 0.203798 4 6 0 -1.130845 -1.160080 0.159699 5 6 0 -1.382218 0.073882 -0.412030 6 6 0 -1.006334 1.253073 0.200518 7 1 0 1.184755 1.223172 1.233007 8 1 0 1.389084 2.050031 -0.366679 9 1 0 -1.004906 1.316560 1.272634 10 1 0 -1.159262 2.189081 -0.302794 11 1 0 -1.555044 0.106232 -1.474674 12 1 0 1.529378 -0.101703 -1.498207 13 1 0 1.024270 -1.265649 1.277130 14 1 0 1.142315 -2.198134 -0.268280 15 1 0 -1.381336 -2.050319 -0.386713 16 1 0 -1.185841 -1.255356 1.228333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404771 3.7647733 2.3917784 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 228.9984323178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602341121 A.U. after 14 cycles Convg = 0.6788D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084572 -0.003708318 0.002313636 2 6 0.003010975 0.005158301 0.000198970 3 6 -0.005019875 -0.002541754 -0.000436695 4 6 0.000743265 -0.001009443 -0.003237215 5 6 -0.000955686 0.000960538 -0.001965352 6 6 0.001873387 -0.000837162 0.000983404 7 1 0.000488780 -0.000182559 0.000233436 8 1 -0.000409330 0.000275101 -0.001208797 9 1 -0.001378053 -0.000055101 -0.000094424 10 1 -0.000750170 -0.000333328 -0.000492791 11 1 -0.000294671 0.000579812 0.000367552 12 1 -0.000126091 0.000662208 -0.000203290 13 1 0.000033096 0.000579225 0.000667039 14 1 0.002261415 -0.000477151 0.001346725 15 1 0.000355213 0.000699082 0.000779685 16 1 0.000252317 0.000230549 0.000748118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158301 RMS 0.001616011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002489543 RMS 0.000754798 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21574 0.00232 0.00967 0.01737 0.01902 Eigenvalues --- 0.02124 0.02545 0.03620 0.04132 0.04272 Eigenvalues --- 0.04595 0.05440 0.05644 0.05772 0.05956 Eigenvalues --- 0.06200 0.06810 0.06976 0.07315 0.07684 Eigenvalues --- 0.08358 0.09095 0.10649 0.12372 0.13978 Eigenvalues --- 0.17660 0.19882 0.29833 0.30616 0.36122 Eigenvalues --- 0.38082 0.38251 0.38283 0.38567 0.38722 Eigenvalues --- 0.38731 0.38895 0.38913 0.41551 0.42020 Eigenvalues --- 0.45531 0.503141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.56888 -0.55678 0.23670 -0.23377 -0.22254 R1 D22 D29 D23 D27 1 0.22091 0.10907 0.10596 0.10338 0.10012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06314 0.22091 -0.00082 -0.21574 2 R2 0.00342 -0.00335 0.00026 0.00232 3 R3 0.00412 -0.00176 -0.00115 0.00967 4 R4 -0.06318 -0.22254 -0.00027 0.01737 5 R5 0.00000 0.00016 -0.00026 0.01902 6 R6 0.57088 0.56888 -0.00021 0.02124 7 R7 -0.00341 0.00260 -0.00051 0.02545 8 R8 -0.00411 0.00166 0.00143 0.03620 9 R9 -0.06461 -0.23377 -0.00179 0.04132 10 R10 -0.00411 0.00153 0.00187 0.04272 11 R11 -0.00341 0.00256 0.00012 0.04595 12 R12 0.06485 0.23670 0.00027 0.05440 13 R13 0.00000 0.00270 0.00010 0.05644 14 R14 0.00342 -0.00298 0.00181 0.05772 15 R15 0.00412 -0.00199 0.00033 0.05956 16 R16 -0.57070 -0.55678 -0.00037 0.06200 17 A1 -0.02811 -0.03250 -0.00042 0.06810 18 A2 -0.05135 -0.03498 0.00027 0.06976 19 A3 -0.01148 0.00579 -0.00003 0.07315 20 A4 -0.00224 -0.00138 -0.00064 0.07684 21 A5 -0.00946 -0.00902 0.00096 0.08358 22 A6 0.01166 0.01149 -0.00028 0.09095 23 A7 -0.10649 -0.09048 0.00011 0.10649 24 A8 0.02594 0.03348 0.00040 0.12372 25 A9 0.04744 0.03746 0.00096 0.13978 26 A10 -0.01774 -0.03204 -0.00075 0.17660 27 A11 -0.05080 -0.00935 -0.00133 0.19882 28 A12 0.00856 -0.00991 0.00195 0.29833 29 A13 -0.10712 -0.09632 0.00344 0.30616 30 A14 -0.05425 -0.01714 -0.00025 0.36122 31 A15 -0.01716 -0.02675 0.00015 0.38082 32 A16 0.05440 0.04382 0.00036 0.38251 33 A17 0.02793 0.03665 0.00013 0.38283 34 A18 0.01223 -0.00646 -0.00004 0.38567 35 A19 0.00229 -0.00165 0.00026 0.38722 36 A20 0.00862 -0.00057 -0.00014 0.38731 37 A21 -0.01081 0.00034 0.00018 0.38895 38 A22 -0.02485 -0.03282 0.00028 0.38913 39 A23 -0.05121 -0.03091 -0.00144 0.41551 40 A24 -0.00909 0.00580 -0.00224 0.42020 41 A25 0.10495 0.07944 -0.00096 0.45531 42 A26 0.01929 0.04115 -0.00247 0.50314 43 A27 0.05323 0.00093 0.000001000.00000 44 A28 0.10751 0.09584 0.000001000.00000 45 A29 0.01523 0.02710 0.000001000.00000 46 A30 0.05333 -0.00376 0.000001000.00000 47 D1 0.01942 0.03112 0.000001000.00000 48 D2 0.02162 0.03687 0.000001000.00000 49 D3 -0.17149 -0.09438 0.000001000.00000 50 D4 -0.16929 -0.08863 0.000001000.00000 51 D5 -0.05464 -0.03812 0.000001000.00000 52 D6 0.02047 0.04209 0.000001000.00000 53 D7 -0.17316 -0.09784 0.000001000.00000 54 D8 -0.05269 -0.03983 0.000001000.00000 55 D9 0.02242 0.04038 0.000001000.00000 56 D10 -0.17120 -0.09956 0.000001000.00000 57 D11 0.00186 0.00587 0.000001000.00000 58 D12 -0.00563 0.00694 0.000001000.00000 59 D13 -0.00468 -0.00882 0.000001000.00000 60 D14 0.00598 0.01652 0.000001000.00000 61 D15 -0.00152 0.01758 0.000001000.00000 62 D16 -0.00057 0.00183 0.000001000.00000 63 D17 0.00596 -0.00038 0.000001000.00000 64 D18 -0.00153 0.00069 0.000001000.00000 65 D19 -0.00058 -0.01506 0.000001000.00000 66 D20 0.05415 0.04169 0.000001000.00000 67 D21 0.05227 0.03600 0.000001000.00000 68 D22 0.17001 0.10907 0.000001000.00000 69 D23 0.16813 0.10338 0.000001000.00000 70 D24 -0.02070 -0.03532 0.000001000.00000 71 D25 -0.02258 -0.04101 0.000001000.00000 72 D26 -0.02173 -0.02799 0.000001000.00000 73 D27 0.17145 0.10012 0.000001000.00000 74 D28 -0.02374 -0.02214 0.000001000.00000 75 D29 0.16945 0.10596 0.000001000.00000 76 D30 -0.05669 -0.05439 0.000001000.00000 77 D31 -0.05449 -0.04865 0.000001000.00000 78 D32 -0.00263 -0.00090 0.000001000.00000 79 D33 -0.00718 -0.01228 0.000001000.00000 80 D34 -0.00769 -0.00115 0.000001000.00000 81 D35 0.00469 0.00897 0.000001000.00000 82 D36 0.00014 -0.00240 0.000001000.00000 83 D37 -0.00037 0.00873 0.000001000.00000 84 D38 0.00511 -0.00703 0.000001000.00000 85 D39 0.00056 -0.01841 0.000001000.00000 86 D40 0.00005 -0.00728 0.000001000.00000 87 D41 0.05405 0.05231 0.000001000.00000 88 D42 0.05205 0.05815 0.000001000.00000 RFO step: Lambda0=3.083243617D-06 Lambda=-5.71111713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01860952 RMS(Int)= 0.00025700 Iteration 2 RMS(Cart)= 0.00026093 RMS(Int)= 0.00010150 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00139 0.00000 -0.00462 -0.00464 2.60937 R2 2.02972 -0.00024 0.00000 -0.00075 -0.00075 2.02897 R3 2.02961 -0.00003 0.00000 -0.00060 -0.00060 2.02901 R4 2.60551 0.00074 0.00000 0.00626 0.00623 2.61173 R5 2.03412 -0.00070 0.00000 0.00199 0.00199 2.03611 R6 4.05169 0.00087 0.00000 -0.00396 -0.00399 4.04771 R7 2.02889 0.00043 0.00000 0.00129 0.00129 2.03018 R8 2.02786 0.00021 0.00000 0.00136 0.00136 2.02922 R9 2.61351 -0.00060 0.00000 -0.00299 -0.00297 2.61054 R10 2.02989 -0.00012 0.00000 -0.00068 -0.00068 2.02921 R11 2.03010 0.00004 0.00000 -0.00013 -0.00013 2.02997 R12 2.60960 -0.00120 0.00000 0.00190 0.00193 2.61153 R13 2.03541 -0.00054 0.00000 0.00022 0.00022 2.03563 R14 2.02956 0.00004 0.00000 0.00057 0.00057 2.03012 R15 2.02899 0.00011 0.00000 0.00024 0.00024 2.02923 R16 4.05608 0.00114 0.00000 -0.01635 -0.01632 4.03976 A1 2.07393 -0.00048 0.00000 0.00541 0.00538 2.07931 A2 2.08315 0.00085 0.00000 0.01174 0.01168 2.09483 A3 2.00818 -0.00027 0.00000 -0.00499 -0.00524 2.00294 A4 2.10177 0.00195 0.00000 0.00864 0.00857 2.11033 A5 2.06260 -0.00098 0.00000 -0.00216 -0.00213 2.06047 A6 2.06550 -0.00118 0.00000 -0.00860 -0.00858 2.05692 A7 1.79295 -0.00062 0.00000 -0.00163 -0.00179 1.79116 A8 2.06729 0.00003 0.00000 0.00171 0.00160 2.06889 A9 2.11531 -0.00095 0.00000 -0.02368 -0.02386 2.09145 A10 1.60438 -0.00025 0.00000 0.00540 0.00546 1.60985 A11 1.71899 0.00249 0.00000 0.03505 0.03530 1.75429 A12 2.00411 0.00021 0.00000 0.00496 0.00449 2.00861 A13 1.79750 0.00088 0.00000 0.00412 0.00399 1.80149 A14 1.78361 -0.00069 0.00000 -0.01517 -0.01511 1.76851 A15 1.59804 -0.00100 0.00000 -0.01817 -0.01811 1.57992 A16 2.07920 -0.00022 0.00000 0.00852 0.00850 2.08769 A17 2.07264 0.00081 0.00000 0.00876 0.00868 2.08133 A18 2.00487 -0.00018 0.00000 -0.00263 -0.00297 2.00190 A19 2.12826 0.00108 0.00000 -0.00625 -0.00637 2.12189 A20 2.05309 -0.00111 0.00000 -0.00458 -0.00459 2.04850 A21 2.04390 -0.00009 0.00000 0.00534 0.00532 2.04922 A22 2.08706 -0.00056 0.00000 -0.01350 -0.01359 2.07347 A23 2.09174 -0.00031 0.00000 -0.00154 -0.00162 2.09012 A24 2.00050 0.00033 0.00000 0.00345 0.00327 2.00377 A25 1.79361 0.00058 0.00000 0.00444 0.00435 1.79797 A26 1.59404 -0.00040 0.00000 -0.00545 -0.00546 1.58858 A27 1.77488 -0.00052 0.00000 -0.02424 -0.02413 1.75075 A28 1.79565 -0.00022 0.00000 0.00251 0.00251 1.79816 A29 1.59000 0.00042 0.00000 0.01111 0.01114 1.60114 A30 1.74752 0.00098 0.00000 0.01089 0.01092 1.75844 D1 0.57140 0.00099 0.00000 -0.00240 -0.00239 0.56901 D2 -2.92075 0.00007 0.00000 -0.01089 -0.01094 -2.93169 D3 -3.09725 0.00110 0.00000 0.02119 0.02129 -3.07596 D4 -0.30622 0.00019 0.00000 0.01270 0.01274 -0.29348 D5 1.19591 -0.00177 0.00000 -0.02449 -0.02447 1.17143 D6 -0.53713 -0.00112 0.00000 -0.03045 -0.03039 -0.56752 D7 3.08585 0.00048 0.00000 0.00775 0.00755 3.09340 D8 -1.59455 -0.00089 0.00000 -0.01726 -0.01720 -1.61176 D9 2.95560 -0.00024 0.00000 -0.02323 -0.02312 2.93248 D10 0.29539 0.00136 0.00000 0.01497 0.01482 0.31021 D11 -0.06601 0.00069 0.00000 0.03324 0.03326 -0.03275 D12 2.10031 0.00052 0.00000 0.03795 0.03789 2.13820 D13 -2.16057 -0.00002 0.00000 0.02858 0.02869 -2.13188 D14 2.02402 0.00055 0.00000 0.03625 0.03615 2.06016 D15 -2.09285 0.00038 0.00000 0.04096 0.04078 -2.05207 D16 -0.07055 -0.00016 0.00000 0.03160 0.03158 -0.03897 D17 -2.24411 0.00098 0.00000 0.04608 0.04612 -2.19799 D18 -0.07779 0.00081 0.00000 0.05079 0.05076 -0.02704 D19 1.94451 0.00028 0.00000 0.04142 0.04155 1.98606 D20 -1.11124 0.00048 0.00000 -0.01431 -0.01432 -1.12555 D21 1.66071 0.00005 0.00000 -0.03001 -0.02998 1.63072 D22 -3.06825 0.00083 0.00000 -0.00242 -0.00238 -3.07063 D23 -0.29631 0.00040 0.00000 -0.01812 -0.01805 -0.31436 D24 0.61868 0.00008 0.00000 -0.03058 -0.03067 0.58802 D25 -2.89256 -0.00036 0.00000 -0.04628 -0.04634 -2.93890 D26 -0.57001 -0.00105 0.00000 -0.01770 -0.01769 -0.58770 D27 3.07069 0.00006 0.00000 0.00731 0.00724 3.07793 D28 2.93940 -0.00041 0.00000 -0.00011 -0.00003 2.93936 D29 0.29691 0.00070 0.00000 0.02490 0.02489 0.32181 D30 -1.15190 0.00127 0.00000 -0.00028 -0.00021 -1.15210 D31 1.63913 0.00035 0.00000 -0.00877 -0.00875 1.63038 D32 -0.02394 -0.00047 0.00000 0.01297 0.01299 -0.01095 D33 2.08305 -0.00097 0.00000 0.00243 0.00241 2.08546 D34 -2.18849 -0.00044 0.00000 0.00940 0.00941 -2.17908 D35 -2.11811 0.00005 0.00000 0.00815 0.00824 -2.10987 D36 -0.01111 -0.00045 0.00000 -0.00238 -0.00234 -0.01346 D37 2.00053 0.00008 0.00000 0.00458 0.00466 2.00519 D38 2.14149 0.00049 0.00000 0.01767 0.01764 2.15913 D39 -2.03470 -0.00001 0.00000 0.00713 0.00706 -2.02764 D40 -0.02306 0.00051 0.00000 0.01410 0.01407 -0.00899 D41 1.15386 -0.00086 0.00000 -0.00722 -0.00730 1.14656 D42 -1.61992 -0.00023 0.00000 0.01038 0.01035 -1.60957 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.062566 0.001800 NO RMS Displacement 0.018591 0.001200 NO Predicted change in Energy=-2.926793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708620 -0.236875 -1.093132 2 6 0 2.121278 -0.640689 0.089502 3 6 0 1.002798 0.003878 0.583115 4 6 0 -0.498002 -0.488514 -0.863645 5 6 0 0.194950 -1.236787 -1.795460 6 6 0 1.212714 -0.687847 -2.552193 7 1 0 2.683738 0.802583 -1.360923 8 1 0 3.540069 -0.784906 -1.494623 9 1 0 1.141346 0.343181 -2.845448 10 1 0 1.771165 -1.310257 -3.225863 11 1 0 0.188613 -2.307197 -1.674805 12 1 0 2.322415 -1.639483 0.440051 13 1 0 0.894296 1.056806 0.399410 14 1 0 0.533741 -0.352308 1.480999 15 1 0 -1.238197 -0.962483 -0.246771 16 1 0 -0.672113 0.554528 -1.052535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380819 0.000000 3 C 2.403663 1.382070 0.000000 4 C 3.224657 2.791464 2.141953 0.000000 5 C 2.794928 2.760281 2.801693 1.381439 0.000000 6 C 2.137748 2.793969 3.217561 2.411945 1.381963 7 H 1.073686 2.122057 2.691240 3.469537 3.246832 8 H 1.073704 2.131483 3.372969 4.097804 3.388881 9 H 2.421450 3.246875 3.448096 2.703094 2.120009 10 H 2.565056 3.400374 4.101909 3.377048 2.129766 11 H 3.312855 3.102454 3.331991 2.106426 1.077207 12 H 2.113555 1.077465 2.112461 3.313473 3.112199 13 H 2.681988 2.117313 1.074326 2.433478 3.250709 14 H 3.371880 2.130658 1.073815 2.565230 3.410611 15 H 4.101243 3.391563 2.577716 1.073810 2.127814 16 H 3.472365 3.245893 2.404972 1.074212 2.124275 6 7 8 9 10 6 C 0.000000 7 H 2.409235 0.000000 8 H 2.558212 1.808673 0.000000 9 H 1.074295 2.189484 2.975093 0.000000 10 H 1.073822 2.962243 2.530258 1.809764 0.000000 11 H 2.107341 3.999362 3.685388 3.050017 2.429843 12 H 3.330251 3.055772 2.440481 4.015020 3.721719 13 H 3.443423 2.522995 3.738901 3.331576 4.417521 14 H 4.103685 3.746036 4.251997 4.423916 4.960185 15 H 3.375998 4.442788 4.941709 3.757672 4.248787 16 H 2.710174 3.379108 4.442071 2.558874 3.764357 11 12 13 14 15 11 H 0.000000 12 H 3.077591 0.000000 13 H 4.014582 3.051417 0.000000 14 H 3.728244 2.437159 1.812578 0.000000 15 H 2.425557 3.688903 3.007092 2.548973 0.000000 16 H 3.052465 4.001087 2.194098 2.948768 1.808599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.069206 1.205025 0.171247 2 6 0 1.376262 -0.000923 -0.427138 3 6 0 1.073698 -1.198537 0.192776 4 6 0 -1.068105 -1.209578 0.169935 5 6 0 -1.383993 0.001180 -0.415431 6 6 0 -1.068450 1.202275 0.190890 7 1 0 1.098046 1.279652 1.241948 8 1 0 1.255426 2.125692 -0.348883 9 1 0 -1.091266 1.262431 1.263256 10 1 0 -1.274627 2.125841 -0.316664 11 1 0 -1.541697 0.009916 -1.480996 12 1 0 1.535795 -0.011850 -1.492671 13 1 0 1.104431 -1.243223 1.265733 14 1 0 1.279763 -2.126034 -0.307589 15 1 0 -1.268705 -2.122738 -0.358238 16 1 0 -1.088878 -1.296340 1.240436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387625 3.7761237 2.3946447 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 229.1015040987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602592643 A.U. after 13 cycles Convg = 0.2029D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364298 -0.002671679 -0.002071498 2 6 0.000911337 0.003951236 0.002131036 3 6 0.001114825 -0.003386694 0.000222647 4 6 0.000329684 0.000308307 0.000299258 5 6 -0.000339661 0.000919807 -0.000574961 6 6 -0.000697478 -0.000929168 0.000501478 7 1 0.000634268 0.000462436 0.001086269 8 1 0.000494945 0.000081900 0.000703827 9 1 -0.000122551 -0.000147411 -0.000330611 10 1 -0.000079641 -0.000028861 -0.000048269 11 1 -0.000714150 0.000565556 -0.000840760 12 1 -0.000002536 0.001168534 -0.000544371 13 1 -0.000541019 -0.000176566 0.000356087 14 1 -0.000038248 0.000304079 0.000055834 15 1 0.000090962 0.000014837 0.000239636 16 1 -0.000676439 -0.000436313 -0.001185601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951236 RMS 0.001090289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001535302 RMS 0.000549642 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21568 0.00045 0.00927 0.01781 0.01892 Eigenvalues --- 0.02136 0.02678 0.03627 0.04207 0.04523 Eigenvalues --- 0.04730 0.05443 0.05665 0.05951 0.06047 Eigenvalues --- 0.06202 0.06821 0.07026 0.07314 0.07702 Eigenvalues --- 0.08366 0.09156 0.10644 0.12339 0.13966 Eigenvalues --- 0.17706 0.19862 0.29785 0.30512 0.36127 Eigenvalues --- 0.38082 0.38253 0.38283 0.38567 0.38723 Eigenvalues --- 0.38731 0.38895 0.38915 0.41568 0.42007 Eigenvalues --- 0.45552 0.503191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R4 1 0.56825 -0.55857 0.23593 -0.23364 -0.22234 R1 D22 D29 D23 D27 1 0.22180 0.10896 0.10657 0.10218 0.09951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06362 0.22180 0.00016 -0.21568 2 R2 0.00342 -0.00335 0.00062 0.00045 3 R3 0.00412 -0.00176 -0.00018 0.00927 4 R4 -0.06326 -0.22234 0.00001 0.01781 5 R5 0.00000 0.00039 -0.00018 0.01892 6 R6 0.57103 0.56825 -0.00018 0.02136 7 R7 -0.00341 0.00258 0.00038 0.02678 8 R8 -0.00411 0.00169 0.00011 0.03627 9 R9 -0.06454 -0.23364 -0.00022 0.04207 10 R10 -0.00411 0.00154 0.00028 0.04523 11 R11 -0.00341 0.00255 0.00076 0.04730 12 R12 0.06423 0.23593 -0.00048 0.05443 13 R13 0.00000 0.00278 -0.00009 0.05665 14 R14 0.00342 -0.00297 -0.00015 0.05951 15 R15 0.00412 -0.00199 -0.00100 0.06047 16 R16 -0.57091 -0.55857 -0.00042 0.06202 17 A1 -0.02666 -0.03108 0.00024 0.06821 18 A2 -0.04980 -0.03419 -0.00016 0.07026 19 A3 -0.00954 0.00717 -0.00005 0.07314 20 A4 -0.00090 0.00006 0.00035 0.07702 21 A5 -0.00984 -0.00959 -0.00027 0.08366 22 A6 0.01075 0.01061 0.00054 0.09156 23 A7 -0.10632 -0.09053 0.00035 0.10644 24 A8 0.02769 0.03492 -0.00034 0.12339 25 A9 0.05083 0.03937 0.00039 0.13966 26 A10 -0.01799 -0.03189 0.00060 0.17706 27 A11 -0.05316 -0.01014 -0.00083 0.19862 28 A12 0.01115 -0.00780 0.00253 0.29785 29 A13 -0.10687 -0.09589 0.00167 0.30512 30 A14 -0.05327 -0.01610 -0.00039 0.36127 31 A15 -0.01659 -0.02647 -0.00006 0.38082 32 A16 0.05260 0.04218 -0.00018 0.38253 33 A17 0.02598 0.03493 -0.00006 0.38283 34 A18 0.01005 -0.00795 -0.00011 0.38567 35 A19 0.00090 -0.00376 -0.00012 0.38723 36 A20 0.00917 0.00001 -0.00002 0.38731 37 A21 -0.01005 0.00130 0.00003 0.38895 38 A22 -0.02686 -0.03453 -0.00020 0.38915 39 A23 -0.05258 -0.03098 -0.00204 0.41568 40 A24 -0.01085 0.00451 -0.00163 0.42007 41 A25 0.10593 0.08067 0.00041 0.45552 42 A26 0.01768 0.03998 -0.00231 0.50319 43 A27 0.05238 -0.00044 0.000001000.00000 44 A28 0.10714 0.09505 0.000001000.00000 45 A29 0.01667 0.02840 0.000001000.00000 46 A30 0.05363 -0.00392 0.000001000.00000 47 D1 0.02032 0.03221 0.000001000.00000 48 D2 0.02254 0.03768 0.000001000.00000 49 D3 -0.17215 -0.09402 0.000001000.00000 50 D4 -0.16993 -0.08855 0.000001000.00000 51 D5 -0.05486 -0.03832 0.000001000.00000 52 D6 0.02025 0.04160 0.000001000.00000 53 D7 -0.17147 -0.09591 0.000001000.00000 54 D8 -0.05298 -0.03977 0.000001000.00000 55 D9 0.02214 0.04015 0.000001000.00000 56 D10 -0.16959 -0.09736 0.000001000.00000 57 D11 0.00105 0.00627 0.000001000.00000 58 D12 -0.00649 0.00734 0.000001000.00000 59 D13 -0.00553 -0.00849 0.000001000.00000 60 D14 0.00628 0.01786 0.000001000.00000 61 D15 -0.00125 0.01893 0.000001000.00000 62 D16 -0.00029 0.00311 0.000001000.00000 63 D17 0.00654 0.00130 0.000001000.00000 64 D18 -0.00100 0.00237 0.000001000.00000 65 D19 -0.00004 -0.01345 0.000001000.00000 66 D20 0.05449 0.04158 0.000001000.00000 67 D21 0.05241 0.03479 0.000001000.00000 68 D22 0.17090 0.10896 0.000001000.00000 69 D23 0.16882 0.10218 0.000001000.00000 70 D24 -0.02107 -0.03630 0.000001000.00000 71 D25 -0.02315 -0.04308 0.000001000.00000 72 D26 -0.02091 -0.02672 0.000001000.00000 73 D27 0.17098 0.09951 0.000001000.00000 74 D28 -0.02287 -0.01966 0.000001000.00000 75 D29 0.16901 0.10657 0.000001000.00000 76 D30 -0.05564 -0.05371 0.000001000.00000 77 D31 -0.05342 -0.04824 0.000001000.00000 78 D32 -0.00124 0.00025 0.000001000.00000 79 D33 -0.00629 -0.01149 0.000001000.00000 80 D34 -0.00697 -0.00096 0.000001000.00000 81 D35 0.00505 0.00885 0.000001000.00000 82 D36 0.00000 -0.00289 0.000001000.00000 83 D37 -0.00068 0.00765 0.000001000.00000 84 D38 0.00553 -0.00682 0.000001000.00000 85 D39 0.00048 -0.01856 0.000001000.00000 86 D40 -0.00020 -0.00802 0.000001000.00000 87 D41 0.05393 0.05234 0.000001000.00000 88 D42 0.05197 0.05940 0.000001000.00000 RFO step: Lambda0=1.146624601D-07 Lambda=-5.24060031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08054793 RMS(Int)= 0.00272196 Iteration 2 RMS(Cart)= 0.00356153 RMS(Int)= 0.00086630 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00086630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60937 0.00005 0.00000 0.00352 0.00366 2.61303 R2 2.02897 0.00016 0.00000 0.00219 0.00219 2.03116 R3 2.02901 0.00008 0.00000 0.00059 0.00059 2.02960 R4 2.61173 -0.00118 0.00000 -0.00591 -0.00598 2.60575 R5 2.03611 -0.00126 0.00000 -0.00282 -0.00282 2.03329 R6 4.04771 0.00126 0.00000 0.00333 0.00304 4.05074 R7 2.03018 -0.00018 0.00000 -0.00210 -0.00210 2.02808 R8 2.02922 -0.00004 0.00000 -0.00014 -0.00014 2.02907 R9 2.61054 -0.00032 0.00000 -0.00258 -0.00263 2.60791 R10 2.02921 0.00007 0.00000 -0.00068 -0.00068 2.02853 R11 2.02997 -0.00011 0.00000 0.00079 0.00079 2.03075 R12 2.61153 -0.00059 0.00000 0.00219 0.00219 2.61372 R13 2.03563 -0.00065 0.00000 -0.00154 -0.00154 2.03408 R14 2.03012 -0.00004 0.00000 -0.00071 -0.00071 2.02941 R15 2.02923 0.00001 0.00000 -0.00002 -0.00002 2.02921 R16 4.03976 0.00154 0.00000 0.01632 0.01661 4.05637 A1 2.07931 -0.00053 0.00000 -0.00785 -0.00776 2.07155 A2 2.09483 -0.00021 0.00000 -0.01139 -0.01105 2.08379 A3 2.00294 0.00014 0.00000 0.00769 0.00722 2.01016 A4 2.11033 0.00138 0.00000 0.01713 0.01544 2.12577 A5 2.06047 -0.00099 0.00000 -0.02170 -0.02094 2.03953 A6 2.05692 -0.00057 0.00000 0.00091 0.00153 2.05844 A7 1.79116 0.00043 0.00000 0.01879 0.01514 1.80630 A8 2.06889 -0.00002 0.00000 0.01993 0.02024 2.08912 A9 2.09145 0.00024 0.00000 -0.00341 -0.00282 2.08863 A10 1.60985 -0.00078 0.00000 -0.02764 -0.02668 1.58317 A11 1.75429 0.00032 0.00000 -0.00205 -0.00045 1.75384 A12 2.00861 -0.00024 0.00000 -0.01192 -0.01233 1.99628 A13 1.80149 -0.00009 0.00000 -0.00997 -0.01331 1.78818 A14 1.76851 0.00010 0.00000 -0.01839 -0.01647 1.75204 A15 1.57992 0.00065 0.00000 0.04801 0.04892 1.62885 A16 2.08769 -0.00010 0.00000 0.02030 0.02066 2.10836 A17 2.08133 -0.00026 0.00000 -0.03678 -0.03650 2.04483 A18 2.00190 0.00005 0.00000 0.00662 0.00645 2.00835 A19 2.12189 0.00091 0.00000 -0.01001 -0.01142 2.11047 A20 2.04850 -0.00037 0.00000 0.00638 0.00688 2.05538 A21 2.04922 -0.00055 0.00000 -0.00132 -0.00084 2.04838 A22 2.07347 0.00006 0.00000 0.01034 0.01055 2.08401 A23 2.09012 -0.00017 0.00000 -0.00234 -0.00206 2.08806 A24 2.00377 -0.00004 0.00000 -0.00384 -0.00397 1.99981 A25 1.79797 -0.00006 0.00000 -0.00896 -0.01108 1.78689 A26 1.58858 0.00031 0.00000 0.02672 0.02696 1.61555 A27 1.75075 0.00101 0.00000 0.00879 0.01000 1.76075 A28 1.79816 0.00020 0.00000 0.00965 0.00715 1.80530 A29 1.60114 -0.00019 0.00000 -0.02948 -0.02895 1.57219 A30 1.75844 0.00029 0.00000 0.01015 0.01146 1.76990 D1 0.56901 0.00133 0.00000 -0.00864 -0.00846 0.56055 D2 -2.93169 0.00064 0.00000 -0.02011 -0.02059 -2.95229 D3 -3.07596 0.00005 0.00000 -0.03195 -0.03108 -3.10704 D4 -0.29348 -0.00064 0.00000 -0.04342 -0.04322 -0.33670 D5 1.17143 -0.00123 0.00000 -0.08318 -0.08394 1.08749 D6 -0.56752 -0.00055 0.00000 -0.06795 -0.06788 -0.63539 D7 3.09340 -0.00042 0.00000 -0.07423 -0.07526 3.01814 D8 -1.61176 -0.00046 0.00000 -0.06722 -0.06726 -1.67902 D9 2.93248 0.00022 0.00000 -0.05199 -0.05119 2.88129 D10 0.31021 0.00034 0.00000 -0.05827 -0.05858 0.25163 D11 -0.03275 0.00049 0.00000 0.14778 0.14782 0.11508 D12 2.13820 0.00038 0.00000 0.15841 0.15855 2.29676 D13 -2.13188 0.00059 0.00000 0.17411 0.17425 -1.95763 D14 2.06016 0.00032 0.00000 0.16400 0.16380 2.22396 D15 -2.05207 0.00021 0.00000 0.17463 0.17453 -1.87754 D16 -0.03897 0.00042 0.00000 0.19034 0.19023 0.15126 D17 -2.19799 -0.00006 0.00000 0.14526 0.14532 -2.05267 D18 -0.02704 -0.00017 0.00000 0.15589 0.15605 0.12901 D19 1.98606 0.00005 0.00000 0.17160 0.17175 2.15781 D20 -1.12555 0.00039 0.00000 -0.07737 -0.07625 -1.20180 D21 1.63072 0.00022 0.00000 -0.09184 -0.09153 1.53919 D22 -3.07063 0.00038 0.00000 -0.05712 -0.05588 -3.12651 D23 -0.31436 0.00022 0.00000 -0.07160 -0.07116 -0.38552 D24 0.58802 0.00103 0.00000 -0.03793 -0.03794 0.55008 D25 -2.93890 0.00086 0.00000 -0.05241 -0.05322 -2.99212 D26 -0.58770 -0.00047 0.00000 -0.01573 -0.01586 -0.60356 D27 3.07793 -0.00014 0.00000 -0.02336 -0.02430 3.05363 D28 2.93936 -0.00034 0.00000 -0.00287 -0.00227 2.93709 D29 0.32181 -0.00001 0.00000 -0.01050 -0.01071 0.31110 D30 -1.15210 0.00116 0.00000 -0.03253 -0.03135 -1.18346 D31 1.63038 0.00048 0.00000 -0.04401 -0.04349 1.58689 D32 -0.01095 -0.00025 0.00000 0.10455 0.10446 0.09350 D33 2.08546 -0.00021 0.00000 0.10854 0.10838 2.19383 D34 -2.17908 -0.00026 0.00000 0.09923 0.09908 -2.08000 D35 -2.10987 0.00022 0.00000 0.10666 0.10685 -2.00302 D36 -0.01346 0.00026 0.00000 0.11065 0.11077 0.09731 D37 2.00519 0.00021 0.00000 0.10134 0.10148 2.10667 D38 2.15913 -0.00010 0.00000 0.09226 0.09218 2.25132 D39 -2.02764 -0.00006 0.00000 0.09625 0.09610 -1.93154 D40 -0.00899 -0.00010 0.00000 0.08694 0.08681 0.07782 D41 1.14656 -0.00056 0.00000 -0.04161 -0.04261 1.10395 D42 -1.60957 -0.00043 0.00000 -0.02874 -0.02902 -1.63858 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.285113 0.001800 NO RMS Displacement 0.080435 0.001200 NO Predicted change in Energy=-3.724376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693981 -0.181981 -1.107247 2 6 0 2.139365 -0.630125 0.077482 3 6 0 1.003424 -0.058026 0.610136 4 6 0 -0.490014 -0.428278 -0.882314 5 6 0 0.177558 -1.240432 -1.776341 6 6 0 1.209997 -0.745373 -2.552239 7 1 0 2.608994 0.860465 -1.354984 8 1 0 3.561044 -0.676544 -1.503638 9 1 0 1.165784 0.268248 -2.904261 10 1 0 1.768628 -1.412707 -3.181262 11 1 0 0.154426 -2.302494 -1.602826 12 1 0 2.392058 -1.629784 0.384962 13 1 0 0.849202 1.000298 0.520975 14 1 0 0.536533 -0.503183 1.468485 15 1 0 -1.281859 -0.817897 -0.271191 16 1 0 -0.581690 0.611442 -1.138059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382756 0.000000 3 C 2.413038 1.378905 0.000000 4 C 3.201419 2.806347 2.143560 0.000000 5 C 2.810763 2.767277 2.788442 1.380048 0.000000 6 C 2.146537 2.791494 3.242797 2.404004 1.383124 7 H 1.074844 2.119993 2.698736 3.389414 3.240863 8 H 1.074019 2.126797 3.375207 4.105941 3.440976 9 H 2.401531 3.262779 3.533242 2.704642 2.127183 10 H 2.583119 3.371838 4.098219 3.369826 2.129551 11 H 3.345372 3.091963 3.264297 2.108821 1.076391 12 H 2.100947 1.075972 2.109367 3.369858 3.118788 13 H 2.729854 2.125909 1.073213 2.409056 3.278664 14 H 3.375226 2.126047 1.073739 2.566254 3.346833 15 H 4.112260 3.444068 2.564500 1.073449 2.138670 16 H 3.370533 3.228494 2.452950 1.074629 2.100785 6 7 8 9 10 6 C 0.000000 7 H 2.443222 0.000000 8 H 2.575213 1.814082 0.000000 9 H 1.073919 2.198599 2.931151 0.000000 10 H 1.073812 3.034604 2.563028 1.807141 0.000000 11 H 2.107187 4.011314 3.776055 3.053733 2.426691 12 H 3.287339 3.045622 2.417024 3.990647 3.626809 13 H 3.552772 2.575974 3.776896 3.516869 4.513812 14 H 4.083923 3.758538 4.243965 4.484637 4.895451 15 H 3.379022 4.373814 4.999262 3.755493 4.257674 16 H 2.655371 3.207731 4.353712 2.508170 3.714277 11 12 13 14 15 11 H 0.000000 12 H 3.067709 0.000000 13 H 3.987691 3.052251 0.000000 14 H 3.580010 2.426154 1.804437 0.000000 15 H 2.457681 3.819341 2.911148 2.536151 0.000000 16 H 3.041200 4.023167 2.225097 3.047439 1.812376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.045883 -1.213955 0.230035 2 6 0 -1.384217 -0.037250 -0.412546 3 6 0 -1.094394 1.196549 0.130703 4 6 0 1.046824 1.208783 0.230122 5 6 0 1.381905 0.041599 -0.425571 6 6 0 1.098242 -1.192609 0.130573 7 1 0 -1.043978 -1.232924 1.304711 8 1 0 -1.261491 -2.153731 -0.243093 9 1 0 1.150395 -1.315318 1.196183 10 1 0 1.293668 -2.086113 -0.432039 11 1 0 1.510075 0.085406 -1.493406 12 1 0 -1.552324 -0.093925 -1.473792 13 1 0 -1.157800 1.338093 1.192650 14 1 0 -1.268352 2.085372 -0.446053 15 1 0 1.255474 2.165572 -0.209551 16 1 0 1.059468 1.188863 1.304492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399134 3.7630906 2.3909948 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 228.9972903356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602059578 A.U. after 13 cycles Convg = 0.6631D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476279 -0.001931614 0.003252421 2 6 0.003562672 0.001138894 -0.002378783 3 6 -0.004720973 0.000182860 0.000408337 4 6 0.000223411 -0.000188808 -0.002129035 5 6 0.002427531 0.000631617 -0.000305402 6 6 0.001516558 0.000000904 0.000943893 7 1 0.000287591 -0.000493454 -0.000580811 8 1 -0.000393592 0.000378396 -0.000963918 9 1 -0.001637978 -0.000272295 -0.000605325 10 1 0.000051249 -0.000147724 0.000026670 11 1 -0.001875578 -0.000089383 -0.001451719 12 1 -0.000658594 -0.000184374 0.000872111 13 1 0.000672397 0.000728443 -0.000947593 14 1 0.001269792 0.000229742 0.001114542 15 1 0.000843937 -0.000810134 0.000492799 16 1 -0.001092143 0.000826930 0.002251814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720973 RMS 0.001415056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002406350 RMS 0.000708268 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 22 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21517 0.00307 0.00989 0.01810 0.01986 Eigenvalues --- 0.02158 0.02658 0.03632 0.04215 0.04568 Eigenvalues --- 0.04770 0.05458 0.05638 0.05954 0.06085 Eigenvalues --- 0.06242 0.06824 0.07106 0.07329 0.07719 Eigenvalues --- 0.08436 0.09218 0.10633 0.12332 0.13953 Eigenvalues --- 0.17734 0.19843 0.29739 0.30437 0.36125 Eigenvalues --- 0.38082 0.38258 0.38283 0.38566 0.38724 Eigenvalues --- 0.38731 0.38895 0.38921 0.41502 0.41994 Eigenvalues --- 0.45551 0.502891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.57202 -0.55760 -0.23543 0.23194 -0.22266 R4 D22 D23 D29 D27 1 0.22114 -0.11201 -0.10691 -0.10226 -0.09678 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06359 -0.22266 0.00139 -0.21517 2 R2 0.00342 0.00336 -0.00144 0.00307 3 R3 0.00412 0.00176 0.00112 0.00989 4 R4 -0.06493 0.22114 0.00061 0.01810 5 R5 0.00000 -0.00077 -0.00061 0.01986 6 R6 0.57107 -0.55760 -0.00041 0.02158 7 R7 -0.00341 -0.00292 -0.00076 0.02658 8 R8 -0.00411 -0.00193 -0.00027 0.03632 9 R9 -0.06284 0.23194 0.00013 0.04215 10 R10 -0.00411 -0.00174 -0.00114 0.04568 11 R11 -0.00341 -0.00266 -0.00194 0.04770 12 R12 0.06436 -0.23543 -0.00002 0.05458 13 R13 0.00000 -0.00289 -0.00074 0.05638 14 R14 0.00342 0.00288 0.00005 0.05954 15 R15 0.00412 0.00179 -0.00174 0.06085 16 R16 -0.57092 0.57202 0.00162 0.06242 17 A1 -0.02622 0.03128 -0.00048 0.06824 18 A2 -0.05324 0.03567 0.00117 0.07106 19 A3 -0.01173 -0.00443 0.00000 0.07329 20 A4 0.00557 -0.00410 -0.00087 0.07719 21 A5 -0.01252 0.01036 0.00202 0.08436 22 A6 0.00701 -0.00640 -0.00158 0.09218 23 A7 -0.10695 0.08942 -0.00046 0.10633 24 A8 0.02776 -0.03343 -0.00173 0.12332 25 A9 0.05000 -0.03698 0.00034 0.13953 26 A10 -0.01620 0.02678 -0.00015 0.17734 27 A11 -0.05271 0.00876 -0.00093 0.19843 28 A12 0.00944 0.00871 0.00064 0.29739 29 A13 -0.10667 0.09415 0.00298 0.30437 30 A14 -0.05283 0.01288 0.00024 0.36125 31 A15 -0.01862 0.02991 0.00012 0.38082 32 A16 0.05307 -0.03970 -0.00067 0.38258 33 A17 0.02743 -0.03897 0.00015 0.38283 34 A18 0.01235 0.00784 0.00016 0.38566 35 A19 -0.00554 0.01067 0.00031 0.38724 36 A20 0.01257 -0.00325 -0.00013 0.38731 37 A21 -0.00705 -0.00513 0.00018 0.38895 38 A22 -0.02758 0.03530 0.00080 0.38921 39 A23 -0.05065 0.03051 -0.00044 0.41502 40 A24 -0.00980 -0.00403 -0.00089 0.41994 41 A25 0.10675 -0.08536 -0.00114 0.45551 42 A26 0.01654 -0.03975 -0.00013 0.50289 43 A27 0.05501 0.00208 0.000001000.00000 44 A28 0.10560 -0.09396 0.000001000.00000 45 A29 0.01809 -0.03306 0.000001000.00000 46 A30 0.05238 0.00388 0.000001000.00000 47 D1 0.02124 -0.03758 0.000001000.00000 48 D2 0.02272 -0.03918 0.000001000.00000 49 D3 -0.17023 0.09004 0.000001000.00000 50 D4 -0.16875 0.08844 0.000001000.00000 51 D5 -0.05504 0.03908 0.000001000.00000 52 D6 0.02084 -0.03684 0.000001000.00000 53 D7 -0.17179 0.09506 0.000001000.00000 54 D8 -0.05258 0.03729 0.000001000.00000 55 D9 0.02330 -0.03862 0.000001000.00000 56 D10 -0.16933 0.09327 0.000001000.00000 57 D11 -0.00401 -0.00011 0.000001000.00000 58 D12 -0.00745 -0.00271 0.000001000.00000 59 D13 -0.00728 0.01432 0.000001000.00000 60 D14 0.00337 -0.01312 0.000001000.00000 61 D15 -0.00007 -0.01571 0.000001000.00000 62 D16 0.00010 0.00131 0.000001000.00000 63 D17 0.00436 0.00228 0.000001000.00000 64 D18 0.00092 -0.00031 0.000001000.00000 65 D19 0.00109 0.01671 0.000001000.00000 66 D20 0.05279 -0.04647 0.000001000.00000 67 D21 0.05128 -0.04137 0.000001000.00000 68 D22 0.17115 -0.11201 0.000001000.00000 69 D23 0.16964 -0.10691 0.000001000.00000 70 D24 -0.02017 0.02897 0.000001000.00000 71 D25 -0.02168 0.03407 0.000001000.00000 72 D26 -0.01977 0.03476 0.000001000.00000 73 D27 0.17211 -0.09678 0.000001000.00000 74 D28 -0.02260 0.02928 0.000001000.00000 75 D29 0.16928 -0.10226 0.000001000.00000 76 D30 -0.05339 0.05020 0.000001000.00000 77 D31 -0.05190 0.04860 0.000001000.00000 78 D32 0.00503 -0.00589 0.000001000.00000 79 D33 -0.00364 0.00828 0.000001000.00000 80 D34 -0.00460 -0.00286 0.000001000.00000 81 D35 0.00854 -0.01200 0.000001000.00000 82 D36 -0.00013 0.00218 0.000001000.00000 83 D37 -0.00110 -0.00896 0.000001000.00000 84 D38 0.00873 0.00166 0.000001000.00000 85 D39 0.00006 0.01583 0.000001000.00000 86 D40 -0.00091 0.00469 0.000001000.00000 87 D41 0.05653 -0.04991 0.000001000.00000 88 D42 0.05370 -0.05538 0.000001000.00000 RFO step: Lambda0=9.019639333D-06 Lambda=-1.06327397D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04652587 RMS(Int)= 0.00093376 Iteration 2 RMS(Cart)= 0.00120091 RMS(Int)= 0.00028309 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00177 0.00000 -0.00273 -0.00266 2.61037 R2 2.03116 -0.00037 0.00000 -0.00131 -0.00131 2.02985 R3 2.02960 -0.00014 0.00000 -0.00041 -0.00041 2.02920 R4 2.60575 0.00241 0.00000 0.00484 0.00483 2.61058 R5 2.03329 0.00027 0.00000 0.00142 0.00142 2.03472 R6 4.05074 -0.00002 0.00000 -0.00231 -0.00241 4.04833 R7 2.02808 0.00070 0.00000 0.00154 0.00154 2.02962 R8 2.02907 0.00024 0.00000 0.00027 0.00027 2.02934 R9 2.60791 0.00089 0.00000 0.00169 0.00166 2.60958 R10 2.02853 -0.00005 0.00000 0.00050 0.00050 2.02903 R11 2.03075 0.00036 0.00000 -0.00042 -0.00042 2.03033 R12 2.61372 -0.00088 0.00000 -0.00163 -0.00166 2.61207 R13 2.03408 -0.00011 0.00000 0.00089 0.00089 2.03498 R14 2.02941 0.00001 0.00000 0.00048 0.00048 2.02989 R15 2.02921 0.00010 0.00000 0.00013 0.00013 2.02935 R16 4.05637 0.00021 0.00000 -0.01446 -0.01435 4.04201 A1 2.07155 -0.00011 0.00000 0.00362 0.00369 2.07524 A2 2.08379 0.00071 0.00000 0.00811 0.00822 2.09201 A3 2.01016 -0.00036 0.00000 -0.00550 -0.00569 2.00448 A4 2.12577 0.00068 0.00000 -0.00841 -0.00897 2.11681 A5 2.03953 0.00075 0.00000 0.01486 0.01511 2.05464 A6 2.05844 -0.00150 0.00000 -0.00343 -0.00324 2.05520 A7 1.80630 -0.00053 0.00000 -0.00537 -0.00653 1.79977 A8 2.08912 0.00018 0.00000 -0.01144 -0.01140 2.07772 A9 2.08863 -0.00100 0.00000 -0.00104 -0.00081 2.08782 A10 1.58317 -0.00024 0.00000 0.01093 0.01125 1.59441 A11 1.75384 0.00172 0.00000 0.00411 0.00461 1.75845 A12 1.99628 0.00042 0.00000 0.00824 0.00810 2.00438 A13 1.78818 0.00065 0.00000 0.01079 0.00967 1.79785 A14 1.75204 -0.00012 0.00000 0.00836 0.00902 1.76106 A15 1.62885 -0.00151 0.00000 -0.03371 -0.03341 1.59544 A16 2.10836 -0.00043 0.00000 -0.01345 -0.01337 2.09499 A17 2.04483 0.00125 0.00000 0.02513 0.02529 2.07012 A18 2.00835 -0.00035 0.00000 -0.00465 -0.00476 2.00359 A19 2.11047 0.00066 0.00000 0.00856 0.00806 2.11853 A20 2.05538 -0.00058 0.00000 -0.00395 -0.00384 2.05154 A21 2.04838 0.00006 0.00000 0.00183 0.00195 2.05033 A22 2.08401 -0.00054 0.00000 -0.00747 -0.00745 2.07656 A23 2.08806 -0.00009 0.00000 0.00035 0.00044 2.08850 A24 1.99981 0.00020 0.00000 0.00214 0.00209 2.00190 A25 1.78689 0.00075 0.00000 0.01087 0.01020 1.79709 A26 1.61555 -0.00078 0.00000 -0.01790 -0.01784 1.59770 A27 1.76075 -0.00057 0.00000 -0.00702 -0.00668 1.75407 A28 1.80530 -0.00019 0.00000 -0.00175 -0.00256 1.80274 A29 1.57219 0.00072 0.00000 0.01969 0.01987 1.59207 A30 1.76990 0.00039 0.00000 -0.00710 -0.00667 1.76323 D1 0.56055 0.00028 0.00000 0.00719 0.00725 0.56780 D2 -2.95229 -0.00024 0.00000 0.01575 0.01562 -2.93667 D3 -3.10704 0.00067 0.00000 0.01841 0.01866 -3.08838 D4 -0.33670 0.00015 0.00000 0.02697 0.02703 -0.30967 D5 1.08749 -0.00069 0.00000 0.04381 0.04355 1.13104 D6 -0.63539 -0.00013 0.00000 0.03779 0.03782 -0.59757 D7 3.01814 0.00061 0.00000 0.04467 0.04435 3.06249 D8 -1.67902 -0.00063 0.00000 0.03147 0.03146 -1.64756 D9 2.88129 -0.00007 0.00000 0.02545 0.02573 2.90701 D10 0.25163 0.00067 0.00000 0.03234 0.03225 0.28389 D11 0.11508 -0.00035 0.00000 -0.08484 -0.08481 0.03026 D12 2.29676 -0.00063 0.00000 -0.09212 -0.09207 2.20469 D13 -1.95763 -0.00135 0.00000 -0.10346 -0.10337 -2.06100 D14 2.22396 -0.00031 0.00000 -0.09446 -0.09451 2.12945 D15 -1.87754 -0.00059 0.00000 -0.10173 -0.10177 -1.97931 D16 0.15126 -0.00131 0.00000 -0.11307 -0.11307 0.03819 D17 -2.05267 0.00024 0.00000 -0.08333 -0.08330 -2.13596 D18 0.12901 -0.00004 0.00000 -0.09060 -0.09055 0.03846 D19 2.15781 -0.00076 0.00000 -0.10195 -0.10185 2.05596 D20 -1.20180 0.00071 0.00000 0.04611 0.04645 -1.15535 D21 1.53919 0.00110 0.00000 0.06426 0.06433 1.60352 D22 -3.12651 0.00059 0.00000 0.03405 0.03449 -3.09203 D23 -0.38552 0.00098 0.00000 0.05220 0.05236 -0.33316 D24 0.55008 -0.00028 0.00000 0.02080 0.02081 0.57089 D25 -2.99212 0.00010 0.00000 0.03895 0.03868 -2.95343 D26 -0.60356 -0.00099 0.00000 0.00160 0.00157 -0.60198 D27 3.05363 -0.00011 0.00000 0.01169 0.01139 3.06502 D28 2.93709 -0.00123 0.00000 -0.01520 -0.01501 2.92208 D29 0.31110 -0.00035 0.00000 -0.00511 -0.00520 0.30590 D30 -1.18346 0.00079 0.00000 0.02076 0.02114 -1.16232 D31 1.58689 0.00027 0.00000 0.02932 0.02951 1.61640 D32 0.09350 -0.00043 0.00000 -0.05873 -0.05878 0.03472 D33 2.19383 -0.00082 0.00000 -0.06127 -0.06131 2.13252 D34 -2.08000 -0.00042 0.00000 -0.05536 -0.05541 -2.13540 D35 -2.00302 -0.00023 0.00000 -0.05944 -0.05936 -2.06238 D36 0.09731 -0.00062 0.00000 -0.06197 -0.06189 0.03542 D37 2.10667 -0.00023 0.00000 -0.05606 -0.05599 2.05068 D38 2.25132 0.00040 0.00000 -0.04853 -0.04859 2.20273 D39 -1.93154 0.00001 0.00000 -0.05107 -0.05112 -1.98265 D40 0.07782 0.00041 0.00000 -0.04516 -0.04522 0.03260 D41 1.10395 -0.00042 0.00000 0.02162 0.02129 1.12524 D42 -1.63858 -0.00066 0.00000 0.00482 0.00470 -1.63388 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.162647 0.001800 NO RMS Displacement 0.046472 0.001200 NO Predicted change in Energy=-6.040889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702037 -0.214482 -1.099390 2 6 0 2.131018 -0.635244 0.085948 3 6 0 1.002596 -0.022728 0.595766 4 6 0 -0.494607 -0.462643 -0.871968 5 6 0 0.187527 -1.237294 -1.789340 6 6 0 1.213774 -0.712954 -2.552549 7 1 0 2.649678 0.826206 -1.360212 8 1 0 3.549732 -0.737957 -1.499944 9 1 0 1.152640 0.310020 -2.874471 10 1 0 1.772300 -1.356460 -3.206135 11 1 0 0.164729 -2.305375 -1.653995 12 1 0 2.356705 -1.632130 0.424505 13 1 0 0.871559 1.033257 0.449950 14 1 0 0.538212 -0.417115 1.480091 15 1 0 -1.257433 -0.903284 -0.258132 16 1 0 -0.633035 0.581812 -1.082444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381350 0.000000 3 C 2.407991 1.381458 0.000000 4 C 3.214317 2.800232 2.142285 0.000000 5 C 2.800880 2.767006 2.797899 1.380929 0.000000 6 C 2.138941 2.794466 3.229999 2.409476 1.382245 7 H 1.074151 2.120429 2.694331 3.433080 3.241044 8 H 1.073805 2.130341 3.375123 4.102052 3.411379 9 H 2.413844 3.258040 3.489381 2.705633 2.122059 10 H 2.570389 3.389195 4.101919 3.374332 2.129087 11 H 3.334269 3.111757 3.312691 2.107594 1.076864 12 H 2.109795 1.076726 2.110241 3.343430 3.124474 13 H 2.703323 2.121941 1.074029 2.419007 3.261552 14 H 3.372968 2.127967 1.073882 2.569235 3.388931 15 H 4.106040 3.416407 2.571430 1.073715 2.131683 16 H 3.428859 3.238264 2.420154 1.074406 2.117114 6 7 8 9 10 6 C 0.000000 7 H 2.419194 0.000000 8 H 2.562284 1.810035 0.000000 9 H 1.074173 2.191015 2.955271 0.000000 10 H 1.073883 2.990193 2.540255 1.808628 0.000000 11 H 2.108009 4.008501 3.733467 3.050545 2.427729 12 H 3.318738 3.051961 2.434413 4.013099 3.687692 13 H 3.490181 2.545833 3.756581 3.413774 4.459713 14 H 4.099523 3.751193 4.248858 4.457404 4.936198 15 H 3.377490 4.412622 4.967722 3.758429 4.251514 16 H 2.692272 3.303496 4.405863 2.544379 3.748679 11 12 13 14 15 11 H 0.000000 12 H 3.094863 0.000000 13 H 4.009072 3.051327 0.000000 14 H 3.677976 2.428464 1.809942 0.000000 15 H 2.436563 3.749561 2.963811 2.546001 0.000000 16 H 3.049418 4.013849 2.194501 2.989358 1.809661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.050420 -1.215433 0.196245 2 6 0 -1.382205 -0.024556 -0.420081 3 6 0 -1.090411 1.192033 0.165747 4 6 0 1.051536 1.216359 0.195006 5 6 0 1.384358 0.024946 -0.418774 6 6 0 1.088166 -1.192646 0.164615 7 1 0 -1.062918 -1.265849 1.269140 8 1 0 -1.243586 -2.147074 -0.301537 9 1 0 1.127774 -1.280474 1.234458 10 1 0 1.295387 -2.101682 -0.368245 11 1 0 1.541290 0.040379 -1.484030 12 1 0 -1.552498 -0.041181 -1.483125 13 1 0 -1.131377 1.278840 1.235478 14 1 0 -1.293801 2.100955 -0.368777 15 1 0 1.250769 2.149022 -0.298257 16 1 0 1.062820 1.262850 1.268347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389793 3.7687782 2.3901900 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 229.0144869088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602680911 A.U. after 12 cycles Convg = 0.4475D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313591 -0.001956312 -0.000587310 2 6 0.000898351 0.002797395 0.000962789 3 6 -0.000319883 -0.001858952 0.000186508 4 6 0.000193946 -0.000193072 -0.000552895 5 6 -0.000126000 0.000811346 -0.000299222 6 6 0.000468309 -0.000390598 0.000509772 7 1 0.000510800 0.000114627 0.000490594 8 1 0.000178264 0.000102763 0.000200897 9 1 -0.000438797 -0.000135204 -0.000231185 10 1 -0.000154899 -0.000036749 -0.000130598 11 1 -0.000737069 0.000381246 -0.000660566 12 1 -0.000163609 0.000453681 -0.000279274 13 1 0.000112752 -0.000030417 -0.000035230 14 1 0.000292086 0.000417875 0.000361365 15 1 0.000323186 -0.000293434 0.000221261 16 1 -0.000723846 -0.000184195 -0.000156905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797395 RMS 0.000688685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001094499 RMS 0.000353442 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21516 0.00271 0.01037 0.01806 0.02016 Eigenvalues --- 0.02135 0.02708 0.03658 0.04226 0.04520 Eigenvalues --- 0.04806 0.05445 0.05607 0.05953 0.06091 Eigenvalues --- 0.06259 0.06830 0.07126 0.07326 0.07727 Eigenvalues --- 0.08371 0.09215 0.10648 0.12391 0.13967 Eigenvalues --- 0.17744 0.19752 0.29462 0.30354 0.36121 Eigenvalues --- 0.38082 0.38258 0.38283 0.38567 0.38724 Eigenvalues --- 0.38731 0.38895 0.38921 0.41405 0.41956 Eigenvalues --- 0.45575 0.501931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.56628 -0.56363 -0.23523 0.23265 -0.22168 R4 D22 D29 D23 D27 1 0.22078 -0.11097 -0.10606 -0.10311 -0.09775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06363 -0.22168 -0.00022 -0.21516 2 R2 0.00342 0.00333 -0.00055 0.00271 3 R3 0.00412 0.00180 -0.00007 0.01037 4 R4 -0.06392 0.22078 0.00003 0.01806 5 R5 0.00000 -0.00041 -0.00025 0.02016 6 R6 0.57133 -0.56363 0.00019 0.02135 7 R7 -0.00341 -0.00291 0.00008 0.02708 8 R8 -0.00411 -0.00190 0.00022 0.03658 9 R9 -0.06380 0.23265 -0.00004 0.04226 10 R10 -0.00411 -0.00166 -0.00019 0.04520 11 R11 -0.00341 -0.00261 0.00006 0.04806 12 R12 0.06419 -0.23523 -0.00009 0.05445 13 R13 0.00000 -0.00266 0.00003 0.05607 14 R14 0.00342 0.00288 0.00005 0.05953 15 R15 0.00412 0.00186 -0.00006 0.06091 16 R16 -0.57085 0.56628 0.00009 0.06259 17 A1 -0.02649 0.03123 -0.00008 0.06830 18 A2 -0.05157 0.03385 0.00007 0.07126 19 A3 -0.01034 -0.00503 -0.00001 0.07326 20 A4 0.00199 -0.00219 0.00014 0.07727 21 A5 -0.01099 0.00939 0.00012 0.08371 22 A6 0.00908 -0.00707 0.00004 0.09215 23 A7 -0.10668 0.08995 0.00003 0.10648 24 A8 0.02764 -0.03376 -0.00003 0.12391 25 A9 0.05098 -0.03726 0.00039 0.13967 26 A10 -0.01713 0.03007 0.00013 0.17744 27 A11 -0.05317 0.00673 -0.00062 0.19752 28 A12 0.01051 0.00751 0.00220 0.29462 29 A13 -0.10689 0.09473 0.00071 0.30354 30 A14 -0.05314 0.01444 -0.00003 0.36121 31 A15 -0.01704 0.02923 0.00000 0.38082 32 A16 0.05270 -0.04018 0.00000 0.38258 33 A17 0.02627 -0.03774 0.00003 0.38283 34 A18 0.01067 0.00819 -0.00012 0.38567 35 A19 -0.00193 0.00656 -0.00001 0.38724 36 A20 0.01073 -0.00073 -0.00001 0.38731 37 A21 -0.00876 -0.00290 -0.00001 0.38895 38 A22 -0.02765 0.03557 -0.00001 0.38921 39 A23 -0.05198 0.03087 -0.00141 0.41405 40 A24 -0.01069 -0.00409 -0.00081 0.41956 41 A25 0.10634 -0.08416 -0.00026 0.45575 42 A26 0.01723 -0.03810 -0.00132 0.50193 43 A27 0.05336 0.00119 0.000001000.00000 44 A28 0.10646 -0.09436 0.000001000.00000 45 A29 0.01740 -0.03245 0.000001000.00000 46 A30 0.05327 0.00482 0.000001000.00000 47 D1 0.02061 -0.03595 0.000001000.00000 48 D2 0.02262 -0.03693 0.000001000.00000 49 D3 -0.17148 0.09112 0.000001000.00000 50 D4 -0.16948 0.09014 0.000001000.00000 51 D5 -0.05466 0.03939 0.000001000.00000 52 D6 0.02070 -0.03933 0.000001000.00000 53 D7 -0.17118 0.09305 0.000001000.00000 54 D8 -0.05265 0.03708 0.000001000.00000 55 D9 0.02270 -0.04164 0.000001000.00000 56 D10 -0.16917 0.09074 0.000001000.00000 57 D11 -0.00122 -0.00168 0.000001000.00000 58 D12 -0.00729 -0.00262 0.000001000.00000 59 D13 -0.00654 0.01409 0.000001000.00000 60 D14 0.00522 -0.01355 0.000001000.00000 61 D15 -0.00085 -0.01449 0.000001000.00000 62 D16 -0.00010 0.00222 0.000001000.00000 63 D17 0.00596 0.00161 0.000001000.00000 64 D18 -0.00011 0.00067 0.000001000.00000 65 D19 0.00064 0.01738 0.000001000.00000 66 D20 0.05359 -0.04477 0.000001000.00000 67 D21 0.05191 -0.03691 0.000001000.00000 68 D22 0.17076 -0.11097 0.000001000.00000 69 D23 0.16908 -0.10311 0.000001000.00000 70 D24 -0.02106 0.03349 0.000001000.00000 71 D25 -0.02274 0.04135 0.000001000.00000 72 D26 -0.02021 0.03126 0.000001000.00000 73 D27 0.17151 -0.09775 0.000001000.00000 74 D28 -0.02262 0.02296 0.000001000.00000 75 D29 0.16911 -0.10606 0.000001000.00000 76 D30 -0.05470 0.04939 0.000001000.00000 77 D31 -0.05270 0.04841 0.000001000.00000 78 D32 0.00135 0.00008 0.000001000.00000 79 D33 -0.00519 0.01252 0.000001000.00000 80 D34 -0.00602 0.00155 0.000001000.00000 81 D35 0.00649 -0.00776 0.000001000.00000 82 D36 -0.00005 0.00467 0.000001000.00000 83 D37 -0.00088 -0.00630 0.000001000.00000 84 D38 0.00698 0.00557 0.000001000.00000 85 D39 0.00044 0.01801 0.000001000.00000 86 D40 -0.00039 0.00704 0.000001000.00000 87 D41 0.05510 -0.05213 0.000001000.00000 88 D42 0.05270 -0.06043 0.000001000.00000 RFO step: Lambda0=2.300216018D-07 Lambda=-1.45019929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02440630 RMS(Int)= 0.00024534 Iteration 2 RMS(Cart)= 0.00031397 RMS(Int)= 0.00007019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 -0.00029 0.00000 0.00060 0.00060 2.61098 R2 2.02985 -0.00003 0.00000 -0.00009 -0.00009 2.02976 R3 2.02920 0.00002 0.00000 0.00020 0.00020 2.02940 R4 2.61058 -0.00035 0.00000 -0.00114 -0.00114 2.60944 R5 2.03472 -0.00054 0.00000 -0.00071 -0.00071 2.03401 R6 4.04833 0.00096 0.00000 -0.00537 -0.00537 4.04297 R7 2.02962 -0.00004 0.00000 0.00025 0.00025 2.02987 R8 2.02934 0.00002 0.00000 -0.00008 -0.00008 2.02926 R9 2.60958 -0.00035 0.00000 0.00115 0.00115 2.61073 R10 2.02903 0.00002 0.00000 0.00027 0.00027 2.02930 R11 2.03033 -0.00006 0.00000 -0.00039 -0.00039 2.02995 R12 2.61207 -0.00021 0.00000 -0.00103 -0.00103 2.61104 R13 2.03498 -0.00045 0.00000 -0.00016 -0.00016 2.03482 R14 2.02989 -0.00003 0.00000 0.00012 0.00012 2.03002 R15 2.02935 0.00002 0.00000 -0.00004 -0.00004 2.02930 R16 4.04201 0.00077 0.00000 -0.00091 -0.00091 4.04110 A1 2.07524 -0.00034 0.00000 0.00132 0.00133 2.07657 A2 2.09201 0.00005 0.00000 -0.00358 -0.00356 2.08845 A3 2.00448 -0.00002 0.00000 -0.00141 -0.00144 2.00304 A4 2.11681 0.00109 0.00000 0.00349 0.00338 2.12018 A5 2.05464 -0.00059 0.00000 -0.00421 -0.00416 2.05048 A6 2.05520 -0.00062 0.00000 -0.00006 -0.00001 2.05519 A7 1.79977 -0.00004 0.00000 -0.00078 -0.00102 1.79876 A8 2.07772 -0.00006 0.00000 -0.00527 -0.00526 2.07246 A9 2.08782 -0.00005 0.00000 0.00367 0.00371 2.09153 A10 1.59441 -0.00024 0.00000 0.00701 0.00707 1.60148 A11 1.75845 0.00061 0.00000 -0.00089 -0.00076 1.75769 A12 2.00438 -0.00006 0.00000 -0.00117 -0.00120 2.00318 A13 1.79785 0.00009 0.00000 0.00450 0.00427 1.80212 A14 1.76106 0.00005 0.00000 0.00428 0.00442 1.76548 A15 1.59544 0.00007 0.00000 0.00036 0.00040 1.59584 A16 2.09499 -0.00016 0.00000 -0.00588 -0.00585 2.08914 A17 2.07012 0.00009 0.00000 0.00196 0.00196 2.07208 A18 2.00359 -0.00003 0.00000 -0.00053 -0.00056 2.00303 A19 2.11853 0.00078 0.00000 0.00208 0.00194 2.12047 A20 2.05154 -0.00042 0.00000 -0.00187 -0.00181 2.04973 A21 2.05033 -0.00035 0.00000 0.00012 0.00018 2.05050 A22 2.07656 -0.00006 0.00000 -0.00186 -0.00185 2.07472 A23 2.08850 -0.00018 0.00000 0.00125 0.00129 2.08979 A24 2.00190 0.00003 0.00000 0.00045 0.00044 2.00233 A25 1.79709 0.00011 0.00000 0.00272 0.00248 1.79957 A26 1.59770 0.00008 0.00000 0.00053 0.00058 1.59828 A27 1.75407 0.00041 0.00000 0.00429 0.00442 1.75849 A28 1.80274 0.00000 0.00000 -0.00061 -0.00086 1.80189 A29 1.59207 0.00008 0.00000 0.00085 0.00091 1.59297 A30 1.76323 0.00034 0.00000 0.00000 0.00012 1.76336 D1 0.56780 0.00082 0.00000 0.02365 0.02365 0.59146 D2 -2.93667 0.00034 0.00000 0.02121 0.02115 -2.91552 D3 -3.08838 0.00015 0.00000 0.01539 0.01548 -3.07290 D4 -0.30967 -0.00033 0.00000 0.01295 0.01298 -0.29669 D5 1.13104 -0.00072 0.00000 0.01473 0.01464 1.14568 D6 -0.59757 -0.00038 0.00000 0.00857 0.00856 -0.58901 D7 3.06249 -0.00002 0.00000 0.01479 0.01470 3.07719 D8 -1.64756 -0.00024 0.00000 0.01800 0.01797 -1.62959 D9 2.90701 0.00010 0.00000 0.01184 0.01189 2.91891 D10 0.28389 0.00046 0.00000 0.01806 0.01804 0.30192 D11 0.03026 0.00012 0.00000 -0.03686 -0.03687 -0.00660 D12 2.20469 0.00001 0.00000 -0.03977 -0.03977 2.16492 D13 -2.06100 0.00000 0.00000 -0.03972 -0.03971 -2.10071 D14 2.12945 -0.00002 0.00000 -0.04047 -0.04049 2.08897 D15 -1.97931 -0.00013 0.00000 -0.04339 -0.04339 -2.02270 D16 0.03819 -0.00014 0.00000 -0.04334 -0.04334 -0.00515 D17 -2.13596 -0.00006 0.00000 -0.04022 -0.04023 -2.17619 D18 0.03846 -0.00017 0.00000 -0.04314 -0.04313 -0.00467 D19 2.05596 -0.00018 0.00000 -0.04309 -0.04308 2.01288 D20 -1.15535 0.00045 0.00000 0.02107 0.02115 -1.13420 D21 1.60352 0.00039 0.00000 0.02202 0.02205 1.62556 D22 -3.09203 0.00040 0.00000 0.01530 0.01539 -3.07663 D23 -0.33316 0.00033 0.00000 0.01625 0.01628 -0.31688 D24 0.57089 0.00061 0.00000 0.02477 0.02478 0.59567 D25 -2.95343 0.00055 0.00000 0.02573 0.02567 -2.92776 D26 -0.60198 -0.00046 0.00000 0.01370 0.01370 -0.58828 D27 3.06502 -0.00004 0.00000 0.01391 0.01383 3.07885 D28 2.92208 -0.00037 0.00000 0.01317 0.01322 2.93531 D29 0.30590 0.00005 0.00000 0.01337 0.01335 0.31925 D30 -1.16232 0.00077 0.00000 0.02097 0.02105 -1.14126 D31 1.61640 0.00028 0.00000 0.01853 0.01855 1.63495 D32 0.03472 -0.00031 0.00000 -0.03792 -0.03792 -0.00320 D33 2.13252 -0.00034 0.00000 -0.03971 -0.03972 2.09281 D34 -2.13540 -0.00026 0.00000 -0.03905 -0.03905 -2.17445 D35 -2.06238 0.00000 0.00000 -0.03989 -0.03988 -2.10226 D36 0.03542 -0.00003 0.00000 -0.04168 -0.04168 -0.00626 D37 2.05068 0.00006 0.00000 -0.04102 -0.04101 2.00967 D38 2.20273 -0.00004 0.00000 -0.03907 -0.03907 2.16366 D39 -1.98265 -0.00008 0.00000 -0.04086 -0.04087 -2.02352 D40 0.03260 0.00001 0.00000 -0.04020 -0.04020 -0.00760 D41 1.12524 -0.00038 0.00000 0.01374 0.01367 1.13891 D42 -1.63388 -0.00029 0.00000 0.01321 0.01319 -1.62069 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.076947 0.001800 NO RMS Displacement 0.024392 0.001200 NO Predicted change in Energy=-7.580424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708685 -0.231438 -1.098116 2 6 0 2.127036 -0.631747 0.089506 3 6 0 1.000998 -0.006652 0.587561 4 6 0 -0.497013 -0.479943 -0.864743 5 6 0 0.190534 -1.236580 -1.793953 6 6 0 1.211121 -0.695827 -2.552297 7 1 0 2.686209 0.809037 -1.363830 8 1 0 3.545564 -0.778036 -1.490734 9 1 0 1.146486 0.334379 -2.849762 10 1 0 1.765224 -1.323566 -3.224674 11 1 0 0.175129 -2.306323 -1.672043 12 1 0 2.343335 -1.626920 0.437897 13 1 0 0.878156 1.047127 0.419401 14 1 0 0.535902 -0.376842 1.481861 15 1 0 -1.244272 -0.944002 -0.248769 16 1 0 -0.665662 0.560965 -1.069627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381669 0.000000 3 C 2.410027 1.380856 0.000000 4 C 3.223774 2.796295 2.139445 0.000000 5 C 2.799212 2.768263 2.800210 1.381539 0.000000 6 C 2.138458 2.796808 3.221463 2.410843 1.381701 7 H 1.074103 2.121490 2.704296 3.470369 3.255449 8 H 1.073911 2.128564 3.374783 4.101604 3.399769 9 H 2.414307 3.245639 3.457262 2.702686 2.120493 10 H 2.570042 3.404895 4.105050 3.376195 2.129362 11 H 3.324673 3.117242 3.328115 2.106934 1.076778 12 H 2.107175 1.076351 2.109393 3.328664 3.125391 13 H 2.699707 2.118289 1.074159 2.423233 3.253778 14 H 3.376153 2.129633 1.073837 2.565948 3.404318 15 H 4.105486 3.402595 2.572802 1.073858 2.128817 16 H 3.466256 3.250432 2.417895 1.074202 2.118699 6 7 8 9 10 6 C 0.000000 7 H 2.419288 0.000000 8 H 2.565794 1.809252 0.000000 9 H 1.074238 2.191812 2.973213 0.000000 10 H 1.073861 2.976399 2.544359 1.808916 0.000000 11 H 2.107564 4.013227 3.705181 3.050224 2.429995 12 H 3.330181 3.049208 2.426021 4.010965 3.720304 13 H 3.461176 2.550619 3.754317 3.356700 4.436931 14 H 4.102695 3.758735 4.249158 4.431885 4.955703 15 H 3.375913 4.445806 4.951016 3.757014 4.249371 16 H 2.701879 3.373890 4.438995 2.550314 3.755648 11 12 13 14 15 11 H 0.000000 12 H 3.100734 0.000000 13 H 4.014226 3.049200 0.000000 14 H 3.714857 2.432976 1.809322 0.000000 15 H 2.428236 3.716021 2.985925 2.546717 0.000000 16 H 3.048143 4.014166 2.199302 2.972091 1.809289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.073638 -1.202235 0.177524 2 6 0 -1.382461 0.005301 -0.418709 3 6 0 -1.066332 1.207777 0.182022 4 6 0 1.073103 1.202806 0.177492 5 6 0 1.385783 -0.004722 -0.416443 6 6 0 1.064807 -1.208019 0.182011 7 1 0 -1.105609 -1.277018 1.248543 8 1 0 -1.275407 -2.119245 -0.343693 9 1 0 1.086197 -1.276258 1.253866 10 1 0 1.268900 -2.129150 -0.330865 11 1 0 1.548206 -0.006819 -1.480898 12 1 0 -1.552504 0.005394 -1.481544 13 1 0 -1.096865 1.273580 1.253729 14 1 0 -1.264800 2.129882 -0.331260 15 1 0 1.281883 2.120191 -0.340184 16 1 0 1.102432 1.273999 1.248930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367614 3.7704882 2.3884865 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 229.0013336181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602754929 A.U. after 11 cycles Convg = 0.9465D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172004 -0.001328022 -0.000027875 2 6 0.001635367 0.001618568 0.000409193 3 6 -0.000360111 -0.000907553 0.000118705 4 6 0.000082336 -0.000103702 -0.000427320 5 6 -0.000030228 0.000501316 -0.000220226 6 6 -0.000098737 -0.000305729 0.000289592 7 1 0.000017398 0.000070084 0.000150943 8 1 0.000222646 0.000203881 0.000206228 9 1 -0.000443574 -0.000168314 -0.000416816 10 1 0.000101695 -0.000065042 0.000119598 11 1 -0.000461983 0.000268852 -0.000669820 12 1 -0.000347308 0.000092472 0.000062990 13 1 -0.000239862 0.000060626 0.000012122 14 1 0.000268981 0.000018522 0.000150957 15 1 0.000135246 0.000008256 0.000190596 16 1 -0.000309861 0.000035784 0.000051133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635367 RMS 0.000471684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000820912 RMS 0.000252340 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21502 0.00306 0.01114 0.01810 0.01883 Eigenvalues --- 0.02095 0.02679 0.03635 0.04218 0.04430 Eigenvalues --- 0.04857 0.05378 0.05598 0.05950 0.06110 Eigenvalues --- 0.06304 0.06836 0.07139 0.07324 0.07723 Eigenvalues --- 0.08360 0.09214 0.10641 0.12401 0.13860 Eigenvalues --- 0.17674 0.19326 0.27199 0.30286 0.36116 Eigenvalues --- 0.38082 0.38259 0.38283 0.38565 0.38725 Eigenvalues --- 0.38731 0.38895 0.38922 0.40661 0.41865 Eigenvalues --- 0.45587 0.496461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.56666 -0.56414 -0.23506 0.23242 -0.22168 R4 D22 D29 D23 D27 1 0.22092 -0.10950 -0.10627 -0.10091 -0.09712 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06372 -0.22168 0.00027 -0.21502 2 R2 0.00342 0.00327 -0.00003 0.00306 3 R3 0.00412 0.00179 -0.00045 0.01114 4 R4 -0.06369 0.22092 0.00001 0.01810 5 R5 0.00000 -0.00021 -0.00034 0.01883 6 R6 0.57124 -0.56414 -0.00003 0.02095 7 R7 -0.00342 -0.00292 -0.00012 0.02679 8 R8 -0.00412 -0.00194 -0.00006 0.03635 9 R9 -0.06401 0.23242 -0.00024 0.04218 10 R10 -0.00412 -0.00167 -0.00029 0.04430 11 R11 -0.00342 -0.00264 -0.00027 0.04857 12 R12 0.06398 -0.23506 -0.00045 0.05378 13 R13 0.00000 -0.00264 -0.00015 0.05598 14 R14 0.00342 0.00288 0.00002 0.05950 15 R15 0.00412 0.00187 0.00014 0.06110 16 R16 -0.57124 0.56666 -0.00004 0.06304 17 A1 -0.02757 0.03217 0.00014 0.06836 18 A2 -0.05156 0.03379 0.00016 0.07139 19 A3 -0.01075 -0.00461 -0.00010 0.07324 20 A4 -0.00027 -0.00073 -0.00002 0.07723 21 A5 -0.00983 0.00878 0.00033 0.08360 22 A6 0.01010 -0.00762 -0.00018 0.09214 23 A7 -0.10656 0.09002 0.00004 0.10641 24 A8 0.02758 -0.03426 -0.00020 0.12401 25 A9 0.05177 -0.03741 -0.00008 0.13860 26 A10 -0.01729 0.03129 0.00062 0.17674 27 A11 -0.05334 0.00547 0.00087 0.19326 28 A12 0.01092 0.00747 0.00144 0.27199 29 A13 -0.10679 0.09440 -0.00041 0.30286 30 A14 -0.05353 0.01483 0.00016 0.36116 31 A15 -0.01720 0.02848 -0.00003 0.38082 32 A16 0.05288 -0.04008 -0.00009 0.38259 33 A17 0.02748 -0.03819 -0.00001 0.38283 34 A18 0.01112 0.00759 0.00004 0.38565 35 A19 0.00028 0.00454 -0.00001 0.38725 36 A20 0.00953 0.00062 0.00000 0.38731 37 A21 -0.00980 -0.00207 0.00008 0.38895 38 A22 -0.02698 0.03489 0.00010 0.38922 39 A23 -0.05266 0.03102 -0.00074 0.40661 40 A24 -0.01074 -0.00392 -0.00025 0.41865 41 A25 0.10646 -0.08404 -0.00009 0.45587 42 A26 0.01715 -0.03836 -0.00065 0.49646 43 A27 0.05349 0.00070 0.000001000.00000 44 A28 0.10675 -0.09484 0.000001000.00000 45 A29 0.01695 -0.03157 0.000001000.00000 46 A30 0.05349 0.00514 0.000001000.00000 47 D1 0.02059 -0.03664 0.000001000.00000 48 D2 0.02263 -0.03682 0.000001000.00000 49 D3 -0.17119 0.09081 0.000001000.00000 50 D4 -0.16916 0.09063 0.000001000.00000 51 D5 -0.05430 0.04101 0.000001000.00000 52 D6 0.02056 -0.03844 0.000001000.00000 53 D7 -0.17119 0.09350 0.000001000.00000 54 D8 -0.05233 0.03790 0.000001000.00000 55 D9 0.02252 -0.04154 0.000001000.00000 56 D10 -0.16923 0.09039 0.000001000.00000 57 D11 0.00032 -0.00503 0.000001000.00000 58 D12 -0.00666 -0.00518 0.000001000.00000 59 D13 -0.00575 0.01099 0.000001000.00000 60 D14 0.00598 -0.01646 0.000001000.00000 61 D15 -0.00099 -0.01661 0.000001000.00000 62 D16 -0.00009 -0.00044 0.000001000.00000 63 D17 0.00664 -0.00109 0.000001000.00000 64 D18 -0.00033 -0.00124 0.000001000.00000 65 D19 0.00057 0.01493 0.000001000.00000 66 D20 0.05413 -0.04361 0.000001000.00000 67 D21 0.05209 -0.03503 0.000001000.00000 68 D22 0.17085 -0.10950 0.000001000.00000 69 D23 0.16882 -0.10091 0.000001000.00000 70 D24 -0.02060 0.03366 0.000001000.00000 71 D25 -0.02264 0.04224 0.000001000.00000 72 D26 -0.02079 0.03111 0.000001000.00000 73 D27 0.17089 -0.09712 0.000001000.00000 74 D28 -0.02279 0.02195 0.000001000.00000 75 D29 0.16889 -0.10627 0.000001000.00000 76 D30 -0.05459 0.04881 0.000001000.00000 77 D31 -0.05255 0.04863 0.000001000.00000 78 D32 -0.00007 0.00047 0.000001000.00000 79 D33 -0.00600 0.01241 0.000001000.00000 80 D34 -0.00689 0.00184 0.000001000.00000 81 D35 0.00585 -0.00795 0.000001000.00000 82 D36 -0.00008 0.00398 0.000001000.00000 83 D37 -0.00096 -0.00658 0.000001000.00000 84 D38 0.00654 0.00528 0.000001000.00000 85 D39 0.00061 0.01721 0.000001000.00000 86 D40 -0.00027 0.00664 0.000001000.00000 87 D41 0.05412 -0.05149 0.000001000.00000 88 D42 0.05212 -0.06064 0.000001000.00000 RFO step: Lambda0=3.328652314D-07 Lambda=-5.40844604D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00552949 RMS(Int)= 0.00002212 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 -0.00034 0.00000 0.00024 0.00024 2.61122 R2 2.02976 0.00003 0.00000 0.00005 0.00005 2.02981 R3 2.02940 -0.00001 0.00000 0.00019 0.00019 2.02959 R4 2.60944 0.00015 0.00000 0.00136 0.00135 2.61079 R5 2.03401 -0.00013 0.00000 0.00049 0.00049 2.03449 R6 4.04297 0.00060 0.00000 -0.00300 -0.00300 4.03997 R7 2.02987 0.00009 0.00000 0.00007 0.00007 2.02994 R8 2.02926 0.00000 0.00000 0.00023 0.00023 2.02949 R9 2.61073 0.00000 0.00000 0.00023 0.00024 2.61097 R10 2.02930 0.00001 0.00000 0.00005 0.00005 2.02935 R11 2.02995 0.00007 0.00000 0.00022 0.00022 2.03016 R12 2.61104 -0.00038 0.00000 0.00009 0.00009 2.61113 R13 2.03482 -0.00034 0.00000 -0.00037 -0.00037 2.03444 R14 2.03002 -0.00002 0.00000 0.00021 0.00021 2.03023 R15 2.02930 0.00002 0.00000 0.00000 0.00000 2.02930 R16 4.04110 0.00082 0.00000 -0.00379 -0.00379 4.03731 A1 2.07657 -0.00014 0.00000 0.00176 0.00176 2.07833 A2 2.08845 -0.00004 0.00000 -0.00364 -0.00366 2.08479 A3 2.00304 0.00002 0.00000 -0.00121 -0.00121 2.00183 A4 2.12018 0.00038 0.00000 0.00183 0.00181 2.12199 A5 2.05048 0.00005 0.00000 0.00208 0.00209 2.05257 A6 2.05519 -0.00054 0.00000 -0.00471 -0.00470 2.05049 A7 1.79876 0.00021 0.00000 0.00381 0.00379 1.80255 A8 2.07246 0.00013 0.00000 0.00412 0.00412 2.07659 A9 2.09153 -0.00021 0.00000 -0.00486 -0.00486 2.08667 A10 1.60148 -0.00046 0.00000 -0.00501 -0.00501 1.59647 A11 1.75769 0.00039 0.00000 0.00409 0.00411 1.76180 A12 2.00318 0.00000 0.00000 -0.00070 -0.00069 2.00249 A13 1.80212 0.00006 0.00000 0.00212 0.00212 1.80424 A14 1.76548 0.00001 0.00000 0.00032 0.00032 1.76580 A15 1.59584 -0.00011 0.00000 -0.00294 -0.00294 1.59290 A16 2.08914 -0.00006 0.00000 0.00136 0.00135 2.09049 A17 2.07208 0.00015 0.00000 0.00031 0.00031 2.07239 A18 2.00303 -0.00007 0.00000 -0.00163 -0.00163 2.00140 A19 2.12047 0.00038 0.00000 -0.00177 -0.00177 2.11870 A20 2.04973 -0.00009 0.00000 0.00292 0.00291 2.05264 A21 2.05050 -0.00029 0.00000 0.00039 0.00038 2.05088 A22 2.07472 -0.00015 0.00000 -0.00473 -0.00474 2.06997 A23 2.08979 -0.00002 0.00000 0.00230 0.00229 2.09208 A24 2.00233 0.00001 0.00000 -0.00081 -0.00081 2.00152 A25 1.79957 0.00018 0.00000 0.00468 0.00465 1.80422 A26 1.59828 -0.00024 0.00000 -0.00395 -0.00394 1.59434 A27 1.75849 0.00038 0.00000 0.00531 0.00533 1.76382 A28 1.80189 0.00008 0.00000 0.00166 0.00165 1.80354 A29 1.59297 0.00018 0.00000 0.00691 0.00693 1.59990 A30 1.76336 0.00005 0.00000 -0.00232 -0.00231 1.76104 D1 0.59146 0.00044 0.00000 0.01134 0.01134 0.60280 D2 -2.91552 -0.00002 0.00000 0.00791 0.00790 -2.90761 D3 -3.07290 0.00009 0.00000 0.00450 0.00451 -3.06839 D4 -0.29669 -0.00038 0.00000 0.00107 0.00107 -0.29562 D5 1.14568 -0.00064 0.00000 -0.01011 -0.01011 1.13557 D6 -0.58901 -0.00026 0.00000 -0.00778 -0.00778 -0.59679 D7 3.07719 -0.00011 0.00000 -0.00461 -0.00462 3.07257 D8 -1.62959 -0.00030 0.00000 -0.00804 -0.00803 -1.63762 D9 2.91891 0.00008 0.00000 -0.00570 -0.00570 2.91321 D10 0.30192 0.00024 0.00000 -0.00254 -0.00255 0.29938 D11 -0.00660 0.00008 0.00000 0.00102 0.00103 -0.00557 D12 2.16492 0.00004 0.00000 0.00350 0.00351 2.16843 D13 -2.10071 -0.00006 0.00000 0.00119 0.00120 -2.09952 D14 2.08897 0.00012 0.00000 0.00452 0.00452 2.09349 D15 -2.02270 0.00008 0.00000 0.00700 0.00700 -2.01570 D16 -0.00515 -0.00002 0.00000 0.00469 0.00469 -0.00046 D17 -2.17619 0.00006 0.00000 0.00319 0.00319 -2.17300 D18 -0.00467 0.00003 0.00000 0.00568 0.00567 0.00100 D19 2.01288 -0.00007 0.00000 0.00336 0.00336 2.01624 D20 -1.13420 0.00031 0.00000 0.00272 0.00273 -1.13147 D21 1.62556 0.00023 0.00000 0.00734 0.00735 1.63291 D22 -3.07663 0.00028 0.00000 0.00018 0.00018 -3.07645 D23 -0.31688 0.00021 0.00000 0.00480 0.00480 -0.31208 D24 0.59567 0.00026 0.00000 0.00060 0.00060 0.59627 D25 -2.92776 0.00019 0.00000 0.00522 0.00522 -2.92254 D26 -0.58828 -0.00050 0.00000 -0.00761 -0.00761 -0.59589 D27 3.07885 -0.00018 0.00000 -0.00059 -0.00060 3.07825 D28 2.93531 -0.00047 0.00000 -0.01276 -0.01275 2.92255 D29 0.31925 -0.00015 0.00000 -0.00574 -0.00574 0.31351 D30 -1.14126 0.00067 0.00000 0.01266 0.01266 -1.12860 D31 1.63495 0.00020 0.00000 0.00923 0.00922 1.64417 D32 -0.00320 -0.00008 0.00000 -0.00670 -0.00672 -0.00991 D33 2.09281 -0.00017 0.00000 -0.00938 -0.00939 2.08342 D34 -2.17445 -0.00012 0.00000 -0.00892 -0.00893 -2.18338 D35 -2.10226 0.00011 0.00000 -0.00819 -0.00819 -2.11045 D36 -0.00626 0.00001 0.00000 -0.01087 -0.01086 -0.01712 D37 2.00967 0.00007 0.00000 -0.01040 -0.01040 1.99926 D38 2.16366 0.00010 0.00000 -0.00670 -0.00670 2.15696 D39 -2.02352 0.00000 0.00000 -0.00939 -0.00937 -2.03289 D40 -0.00760 0.00006 0.00000 -0.00892 -0.00891 -0.01651 D41 1.13891 -0.00029 0.00000 0.00004 0.00004 1.13894 D42 -1.62069 -0.00026 0.00000 -0.00511 -0.00511 -1.62580 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.022240 0.001800 NO RMS Displacement 0.005529 0.001200 NO Predicted change in Energy=-2.695861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709157 -0.234916 -1.099504 2 6 0 2.130311 -0.628045 0.092027 3 6 0 0.999928 -0.006731 0.586948 4 6 0 -0.496259 -0.480605 -0.864708 5 6 0 0.189781 -1.236653 -1.795696 6 6 0 1.211091 -0.694109 -2.551871 7 1 0 2.690253 0.804085 -1.371303 8 1 0 3.546660 -0.784801 -1.486441 9 1 0 1.139440 0.335690 -2.849545 10 1 0 1.766723 -1.318191 -3.226385 11 1 0 0.170435 -2.306952 -1.681183 12 1 0 2.349136 -1.619658 0.449665 13 1 0 0.868941 1.046120 0.418883 14 1 0 0.539910 -0.379397 1.482993 15 1 0 -1.244536 -0.943294 -0.248893 16 1 0 -0.663539 0.561089 -1.067309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.411981 1.381572 0.000000 4 C 3.223381 2.799277 2.137858 0.000000 5 C 2.799181 2.774808 2.801078 1.381666 0.000000 6 C 2.136453 2.799916 3.220134 2.409803 1.381749 7 H 1.074130 2.122703 2.710972 3.472884 3.255316 8 H 1.074014 2.126542 3.374934 4.101741 3.401241 9 H 2.419142 3.250148 3.456328 2.698412 2.117714 10 H 2.566182 3.408864 4.104803 3.376412 2.130790 11 H 3.328181 3.131152 3.335189 2.108710 1.076581 12 H 2.108803 1.076608 2.107306 3.334860 3.138655 13 H 2.707941 2.121489 1.074197 2.417078 3.252179 14 H 3.375765 2.127436 1.073961 2.568188 3.406946 15 H 4.105731 3.406640 2.571653 1.073884 2.129771 16 H 3.465507 3.250185 2.413734 1.074317 2.119099 6 7 8 9 10 6 C 0.000000 7 H 2.413762 0.000000 8 H 2.568705 1.808660 0.000000 9 H 1.074350 2.193084 2.984671 0.000000 10 H 1.073859 2.966192 2.545601 1.808539 0.000000 11 H 2.107683 4.015477 3.708606 3.047556 2.431755 12 H 3.340810 3.050707 2.424780 4.021385 3.734091 13 H 3.459890 2.565253 3.762009 3.355667 4.436660 14 H 4.102396 3.764519 4.245283 4.431892 4.956273 15 H 3.375782 4.449236 4.950980 3.752670 4.251316 16 H 2.700682 3.376296 4.439917 2.545173 3.754927 11 12 13 14 15 11 H 0.000000 12 H 3.124039 0.000000 13 H 4.017620 3.049311 0.000000 14 H 3.723437 2.424728 1.809058 0.000000 15 H 2.431699 3.722893 2.978334 2.549835 0.000000 16 H 3.049265 4.016601 2.189181 2.972683 1.808461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.070988 -1.204377 0.175808 2 6 0 -1.387587 0.004209 -0.414485 3 6 0 -1.065674 1.207587 0.183005 4 6 0 1.072166 1.203334 0.175148 5 6 0 1.387206 -0.004226 -0.417766 6 6 0 1.065453 -1.206448 0.182540 7 1 0 -1.099731 -1.285859 1.246458 8 1 0 -1.276242 -2.118420 -0.349454 9 1 0 1.093278 -1.269642 1.254669 10 1 0 1.269229 -2.129787 -0.326471 11 1 0 1.556313 -0.008905 -1.480972 12 1 0 -1.567671 0.008952 -1.475914 13 1 0 -1.089174 1.279359 1.254544 14 1 0 -1.269632 2.126828 -0.333512 15 1 0 1.280185 2.121488 -0.341524 16 1 0 1.099990 1.275509 1.246676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374567 3.7668398 2.3858760 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 228.9490283992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602780606 A.U. after 11 cycles Convg = 0.3696D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179870 -0.001012801 -0.000208230 2 6 0.000108418 0.001514762 0.000559420 3 6 0.000273572 -0.000931210 0.000414236 4 6 -0.000112885 -0.000206759 -0.000428015 5 6 -0.000099018 0.000344612 -0.000070908 6 6 -0.000074948 -0.000057232 0.000039785 7 1 -0.000070557 0.000070370 0.000339042 8 1 0.000158618 0.000254275 -0.000072216 9 1 0.000201491 -0.000020081 -0.000157582 10 1 -0.000136039 -0.000224634 0.000084556 11 1 -0.000336666 0.000215360 -0.000152601 12 1 -0.000138590 0.000150034 -0.000387737 13 1 0.000150486 -0.000033213 -0.000037303 14 1 -0.000002340 0.000201677 0.000102420 15 1 0.000152335 -0.000152363 0.000096308 16 1 -0.000253745 -0.000112798 -0.000121174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514762 RMS 0.000358752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000632605 RMS 0.000182352 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21526 0.00266 0.01170 0.01689 0.01804 Eigenvalues --- 0.02098 0.02762 0.03659 0.04207 0.04427 Eigenvalues --- 0.04962 0.05516 0.05656 0.05953 0.06132 Eigenvalues --- 0.06328 0.06853 0.07168 0.07330 0.07718 Eigenvalues --- 0.08439 0.09250 0.10661 0.12421 0.13928 Eigenvalues --- 0.17623 0.19062 0.26118 0.30309 0.36118 Eigenvalues --- 0.38083 0.38262 0.38284 0.38566 0.38725 Eigenvalues --- 0.38731 0.38894 0.38925 0.40367 0.41857 Eigenvalues --- 0.45591 0.494701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.56672 -0.56342 -0.23455 0.23204 -0.22178 R4 D22 D29 D23 D27 1 0.22067 -0.10945 -0.10487 -0.10273 -0.09778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06395 -0.22178 -0.00031 -0.21526 2 R2 0.00342 0.00320 0.00003 0.00266 3 R3 0.00412 0.00168 0.00008 0.01170 4 R4 -0.06386 0.22067 -0.00018 0.01689 5 R5 0.00000 -0.00006 -0.00004 0.01804 6 R6 0.57146 -0.56342 -0.00002 0.02098 7 R7 -0.00341 -0.00289 0.00016 0.02762 8 R8 -0.00411 -0.00205 0.00021 0.03659 9 R9 -0.06375 0.23204 -0.00005 0.04207 10 R10 -0.00411 -0.00169 0.00000 0.04427 11 R11 -0.00341 -0.00264 0.00013 0.04962 12 R12 0.06369 -0.23455 0.00010 0.05516 13 R13 0.00000 -0.00227 -0.00013 0.05656 14 R14 0.00342 0.00278 0.00006 0.05953 15 R15 0.00412 0.00188 -0.00005 0.06132 16 R16 -0.57131 0.56672 0.00000 0.06328 17 A1 -0.02761 0.03153 -0.00005 0.06853 18 A2 -0.05258 0.03628 0.00002 0.07168 19 A3 -0.01093 -0.00361 -0.00002 0.07330 20 A4 -0.00035 -0.00306 0.00003 0.07718 21 A5 -0.00957 0.00881 0.00012 0.08439 22 A6 0.00993 -0.00472 0.00019 0.09250 23 A7 -0.10687 0.08814 0.00020 0.10661 24 A8 0.02739 -0.03606 0.00002 0.12421 25 A9 0.05254 -0.03556 0.00060 0.13928 26 A10 -0.01665 0.03400 0.00010 0.17623 27 A11 -0.05384 0.00281 0.00045 0.19062 28 A12 0.01091 0.00797 0.00113 0.26118 29 A13 -0.10653 0.09277 0.00012 0.30309 30 A14 -0.05335 0.01493 -0.00003 0.36118 31 A15 -0.01736 0.02952 0.00002 0.38083 32 A16 0.05279 -0.04040 0.00004 0.38262 33 A17 0.02756 -0.03812 0.00005 0.38284 34 A18 0.01102 0.00818 0.00009 0.38566 35 A19 0.00035 0.00500 0.00000 0.38725 36 A20 0.00959 -0.00036 -0.00001 0.38731 37 A21 -0.00992 -0.00220 0.00001 0.38894 38 A22 -0.02783 0.03798 -0.00004 0.38925 39 A23 -0.05269 0.02970 -0.00064 0.40367 40 A24 -0.01119 -0.00339 -0.00005 0.41857 41 A25 0.10665 -0.08638 -0.00008 0.45591 42 A26 0.01681 -0.03632 -0.00051 0.49470 43 A27 0.05392 -0.00297 0.000001000.00000 44 A28 0.10658 -0.09493 0.000001000.00000 45 A29 0.01741 -0.03507 0.000001000.00000 46 A30 0.05342 0.00583 0.000001000.00000 47 D1 0.02073 -0.04431 0.000001000.00000 48 D2 0.02278 -0.04206 0.000001000.00000 49 D3 -0.17079 0.08727 0.000001000.00000 50 D4 -0.16875 0.08951 0.000001000.00000 51 D5 -0.05391 0.04678 0.000001000.00000 52 D6 0.02096 -0.03464 0.000001000.00000 53 D7 -0.17065 0.09506 0.000001000.00000 54 D8 -0.05202 0.04181 0.000001000.00000 55 D9 0.02285 -0.03961 0.000001000.00000 56 D10 -0.16877 0.09010 0.000001000.00000 57 D11 0.00052 -0.00636 0.000001000.00000 58 D12 -0.00685 -0.00719 0.000001000.00000 59 D13 -0.00585 0.00974 0.000001000.00000 60 D14 0.00634 -0.01934 0.000001000.00000 61 D15 -0.00103 -0.02017 0.000001000.00000 62 D16 -0.00003 -0.00324 0.000001000.00000 63 D17 0.00724 -0.00313 0.000001000.00000 64 D18 -0.00013 -0.00396 0.000001000.00000 65 D19 0.00087 0.01297 0.000001000.00000 66 D20 0.05416 -0.04453 0.000001000.00000 67 D21 0.05217 -0.03781 0.000001000.00000 68 D22 0.17083 -0.10945 0.000001000.00000 69 D23 0.16885 -0.10273 0.000001000.00000 70 D24 -0.02057 0.03301 0.000001000.00000 71 D25 -0.02256 0.03973 0.000001000.00000 72 D26 -0.02043 0.03317 0.000001000.00000 73 D27 0.17103 -0.09778 0.000001000.00000 74 D28 -0.02247 0.02608 0.000001000.00000 75 D29 0.16899 -0.10487 0.000001000.00000 76 D30 -0.05434 0.04052 0.000001000.00000 77 D31 -0.05230 0.04276 0.000001000.00000 78 D32 -0.00025 0.00521 0.000001000.00000 79 D33 -0.00606 0.01844 0.000001000.00000 80 D34 -0.00695 0.00772 0.000001000.00000 81 D35 0.00588 -0.00272 0.000001000.00000 82 D36 0.00007 0.01051 0.000001000.00000 83 D37 -0.00081 -0.00022 0.000001000.00000 84 D38 0.00683 0.00961 0.000001000.00000 85 D39 0.00102 0.02284 0.000001000.00000 86 D40 0.00014 0.01212 0.000001000.00000 87 D41 0.05410 -0.05205 0.000001000.00000 88 D42 0.05206 -0.05915 0.000001000.00000 RFO step: Lambda0=4.406816555D-07 Lambda=-1.74401537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256084 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00007 0.00000 -0.00027 -0.00027 2.61094 R2 2.02981 -0.00002 0.00000 0.00013 0.00013 2.02995 R3 2.02959 0.00002 0.00000 0.00000 0.00000 2.02959 R4 2.61079 -0.00039 0.00000 -0.00029 -0.00029 2.61051 R5 2.03449 -0.00030 0.00000 -0.00045 -0.00045 2.03404 R6 4.03997 0.00063 0.00000 -0.00087 -0.00087 4.03910 R7 2.02994 -0.00005 0.00000 0.00008 0.00008 2.03002 R8 2.02949 0.00002 0.00000 0.00003 0.00003 2.02952 R9 2.61097 -0.00029 0.00000 0.00005 0.00005 2.61102 R10 2.02935 0.00001 0.00000 0.00004 0.00004 2.02939 R11 2.03016 -0.00005 0.00000 -0.00012 -0.00012 2.03005 R12 2.61113 -0.00001 0.00000 -0.00019 -0.00019 2.61094 R13 2.03444 -0.00022 0.00000 -0.00019 -0.00019 2.03425 R14 2.03023 0.00001 0.00000 -0.00006 -0.00006 2.03017 R15 2.02930 0.00001 0.00000 0.00008 0.00008 2.02938 R16 4.03731 0.00036 0.00000 0.00061 0.00061 4.03792 A1 2.07833 -0.00021 0.00000 -0.00113 -0.00113 2.07721 A2 2.08479 0.00012 0.00000 0.00103 0.00103 2.08582 A3 2.00183 -0.00001 0.00000 -0.00066 -0.00066 2.00117 A4 2.12199 0.00063 0.00000 0.00265 0.00265 2.12464 A5 2.05257 -0.00049 0.00000 -0.00318 -0.00318 2.04939 A6 2.05049 -0.00019 0.00000 -0.00006 -0.00005 2.05044 A7 1.80255 -0.00008 0.00000 0.00102 0.00102 1.80356 A8 2.07659 -0.00015 0.00000 -0.00131 -0.00131 2.07528 A9 2.08667 0.00013 0.00000 0.00048 0.00048 2.08715 A10 1.59647 0.00000 0.00000 0.00119 0.00119 1.59767 A11 1.76180 0.00016 0.00000 0.00097 0.00097 1.76277 A12 2.00249 -0.00003 0.00000 -0.00085 -0.00086 2.00164 A13 1.80424 0.00001 0.00000 0.00042 0.00041 1.80465 A14 1.76580 0.00003 0.00000 -0.00111 -0.00111 1.76470 A15 1.59290 0.00005 0.00000 0.00203 0.00203 1.59493 A16 2.09049 -0.00009 0.00000 -0.00065 -0.00065 2.08984 A17 2.07239 0.00002 0.00000 -0.00027 -0.00027 2.07212 A18 2.00140 0.00002 0.00000 0.00031 0.00031 2.00171 A19 2.11870 0.00038 0.00000 0.00089 0.00088 2.11959 A20 2.05264 -0.00030 0.00000 -0.00113 -0.00114 2.05150 A21 2.05088 -0.00008 0.00000 0.00117 0.00116 2.05204 A22 2.06997 0.00013 0.00000 0.00173 0.00173 2.07170 A23 2.09208 -0.00016 0.00000 -0.00156 -0.00156 2.09053 A24 2.00152 0.00001 0.00000 -0.00006 -0.00006 2.00147 A25 1.80422 -0.00005 0.00000 -0.00012 -0.00013 1.80410 A26 1.59434 0.00007 0.00000 0.00228 0.00228 1.59663 A27 1.76382 0.00014 0.00000 -0.00073 -0.00073 1.76309 A28 1.80354 0.00003 0.00000 0.00100 0.00100 1.80454 A29 1.59990 -0.00014 0.00000 -0.00367 -0.00367 1.59624 A30 1.76104 0.00016 0.00000 0.00239 0.00239 1.76343 D1 0.60280 0.00023 0.00000 0.00391 0.00391 0.60671 D2 -2.90761 0.00001 0.00000 0.00207 0.00207 -2.90554 D3 -3.06839 0.00004 0.00000 0.00215 0.00215 -3.06624 D4 -0.29562 -0.00017 0.00000 0.00031 0.00031 -0.29531 D5 1.13557 -0.00029 0.00000 -0.00419 -0.00419 1.13138 D6 -0.59679 -0.00019 0.00000 -0.00579 -0.00579 -0.60258 D7 3.07257 -0.00009 0.00000 -0.00205 -0.00205 3.07052 D8 -1.63762 -0.00001 0.00000 -0.00172 -0.00172 -1.63934 D9 2.91321 0.00009 0.00000 -0.00332 -0.00332 2.90989 D10 0.29938 0.00019 0.00000 0.00042 0.00042 0.29980 D11 -0.00557 0.00015 0.00000 0.00414 0.00414 -0.00143 D12 2.16843 0.00007 0.00000 0.00313 0.00313 2.17156 D13 -2.09952 0.00011 0.00000 0.00377 0.00377 -2.09574 D14 2.09349 -0.00002 0.00000 0.00329 0.00329 2.09678 D15 -2.01570 -0.00010 0.00000 0.00228 0.00228 -2.01342 D16 -0.00046 -0.00006 0.00000 0.00292 0.00292 0.00247 D17 -2.17300 -0.00003 0.00000 0.00281 0.00281 -2.17020 D18 0.00100 -0.00011 0.00000 0.00179 0.00179 0.00279 D19 2.01624 -0.00007 0.00000 0.00244 0.00244 2.01867 D20 -1.13147 0.00018 0.00000 -0.00002 -0.00002 -1.13148 D21 1.63291 0.00016 0.00000 0.00294 0.00294 1.63585 D22 -3.07645 0.00018 0.00000 0.00138 0.00138 -3.07507 D23 -0.31208 0.00015 0.00000 0.00434 0.00434 -0.30774 D24 0.59627 0.00026 0.00000 0.00255 0.00255 0.59882 D25 -2.92254 0.00023 0.00000 0.00551 0.00550 -2.91703 D26 -0.59589 -0.00009 0.00000 0.00037 0.00037 -0.59552 D27 3.07825 -0.00006 0.00000 0.00014 0.00013 3.07839 D28 2.92255 -0.00002 0.00000 -0.00211 -0.00211 2.92044 D29 0.31351 0.00001 0.00000 -0.00234 -0.00234 0.31117 D30 -1.12860 0.00024 0.00000 0.00164 0.00164 -1.12696 D31 1.64417 0.00003 0.00000 -0.00020 -0.00020 1.64397 D32 -0.00991 -0.00011 0.00000 0.00189 0.00189 -0.00802 D33 2.08342 0.00000 0.00000 0.00280 0.00280 2.08621 D34 -2.18338 -0.00001 0.00000 0.00220 0.00220 -2.18118 D35 -2.11045 0.00009 0.00000 0.00242 0.00242 -2.10803 D36 -0.01712 0.00020 0.00000 0.00333 0.00333 -0.01379 D37 1.99926 0.00019 0.00000 0.00274 0.00273 2.00199 D38 2.15696 0.00006 0.00000 0.00266 0.00267 2.15963 D39 -2.03289 0.00017 0.00000 0.00357 0.00357 -2.02932 D40 -0.01651 0.00017 0.00000 0.00298 0.00297 -0.01353 D41 1.13894 -0.00020 0.00000 -0.00281 -0.00282 1.13613 D42 -1.62580 -0.00012 0.00000 -0.00529 -0.00529 -1.63109 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.009974 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy=-8.504839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709464 -0.233468 -1.099873 2 6 0 2.130850 -0.625522 0.091958 3 6 0 0.998912 -0.008127 0.587802 4 6 0 -0.496326 -0.479614 -0.864934 5 6 0 0.189095 -1.236290 -1.795909 6 6 0 1.211626 -0.696022 -2.551883 7 1 0 2.690950 0.805786 -1.371011 8 1 0 3.547255 -0.782719 -1.487080 9 1 0 1.143957 0.333787 -2.850348 10 1 0 1.765153 -1.322681 -3.225806 11 1 0 0.165157 -2.306505 -1.682444 12 1 0 2.352280 -1.616870 0.448002 13 1 0 0.867777 1.045319 0.423345 14 1 0 0.539781 -0.382839 1.483467 15 1 0 -1.244557 -0.942370 -0.249075 16 1 0 -0.663945 0.561767 -1.068534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381651 0.000000 3 C 2.413506 1.381420 0.000000 4 C 3.223798 2.799819 2.137400 0.000000 5 C 2.800424 2.776237 2.801119 1.381693 0.000000 6 C 2.136775 2.799971 3.221191 2.410338 1.381650 7 H 1.074202 2.121941 2.713374 3.473772 3.257283 8 H 1.074012 2.127035 3.376268 4.102376 3.402696 9 H 2.415938 3.248292 3.458153 2.700743 2.118666 10 H 2.568599 3.409886 4.105945 3.376205 2.129795 11 H 3.333222 3.136584 3.336422 2.107941 1.076479 12 H 2.106489 1.076369 2.106941 3.336422 3.139960 13 H 2.710590 2.120585 1.074240 2.417821 3.254449 14 H 3.376904 2.127603 1.073977 2.568633 3.406710 15 H 4.106175 3.407355 2.570278 1.073906 2.129423 16 H 3.466017 3.250735 2.415228 1.074254 2.118906 6 7 8 9 10 6 C 0.000000 7 H 2.416254 0.000000 8 H 2.568362 1.808337 0.000000 9 H 1.074321 2.191896 2.980089 0.000000 10 H 1.073902 2.971151 2.547669 1.808519 0.000000 11 H 2.108241 4.020320 3.714657 3.048473 2.431020 12 H 3.338916 3.048405 2.422461 4.017987 3.732041 13 H 3.464460 2.569251 3.764446 3.361491 4.441735 14 H 4.102866 3.766750 4.246052 4.434021 4.956016 15 H 3.375862 4.450056 4.951728 3.755022 4.250166 16 H 2.701874 3.377330 4.440387 2.548597 3.755727 11 12 13 14 15 11 H 0.000000 12 H 3.130160 0.000000 13 H 4.020292 3.048214 0.000000 14 H 3.723417 2.424907 1.808612 0.000000 15 H 2.429549 3.725333 2.977417 2.549243 0.000000 16 H 3.048160 4.017954 2.192191 2.975559 1.808604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.072030 -1.204192 0.176256 2 6 0 -1.388158 0.004727 -0.413267 3 6 0 -1.064695 1.209299 0.180620 4 6 0 1.072691 1.202682 0.176744 5 6 0 1.388062 -0.004642 -0.416541 6 6 0 1.064737 -1.207639 0.181135 7 1 0 -1.102350 -1.285480 1.246948 8 1 0 -1.277564 -2.118444 -0.348531 9 1 0 1.089508 -1.274249 1.253103 10 1 0 1.270015 -2.129409 -0.330202 11 1 0 1.561834 -0.006864 -1.478899 12 1 0 -1.568294 0.006667 -1.474453 13 1 0 -1.091387 1.283742 1.251944 14 1 0 -1.267708 2.127584 -0.337998 15 1 0 1.281525 2.120730 -0.339831 16 1 0 1.100781 1.274319 1.248239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361064 3.7660675 2.3841935 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 228.9237478046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602791014 A.U. after 10 cycles Convg = 0.6292D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171690 -0.000421745 -0.000011000 2 6 0.000464809 0.000561442 0.000325259 3 6 0.000190131 -0.000280814 0.000277992 4 6 -0.000004495 -0.000146111 -0.000245207 5 6 -0.000233906 0.000370006 -0.000103654 6 6 -0.000125889 -0.000111252 -0.000028103 7 1 -0.000208443 0.000025147 0.000099108 8 1 0.000149361 0.000183654 0.000073246 9 1 -0.000001869 -0.000070655 -0.000172331 10 1 0.000000198 -0.000132801 0.000116698 11 1 -0.000074279 0.000136063 -0.000164175 12 1 -0.000269555 -0.000099030 -0.000159855 13 1 -0.000037451 -0.000017756 -0.000132570 14 1 0.000063294 0.000109189 0.000070908 15 1 0.000075851 -0.000096190 0.000027306 16 1 -0.000159449 -0.000009145 0.000026376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561442 RMS 0.000192145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000391691 RMS 0.000100357 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21539 0.00159 0.01309 0.01779 0.01863 Eigenvalues --- 0.02262 0.02711 0.03638 0.04201 0.04412 Eigenvalues --- 0.04986 0.05611 0.05773 0.05990 0.06172 Eigenvalues --- 0.06371 0.06889 0.07203 0.07360 0.07713 Eigenvalues --- 0.08471 0.09332 0.10679 0.12436 0.13890 Eigenvalues --- 0.17484 0.18733 0.25046 0.30315 0.36123 Eigenvalues --- 0.38083 0.38263 0.38284 0.38566 0.38725 Eigenvalues --- 0.38731 0.38894 0.38926 0.40155 0.41855 Eigenvalues --- 0.45593 0.493201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.56872 -0.56112 -0.23494 0.23183 -0.22193 R4 D22 D23 D29 D27 1 0.22075 -0.10975 -0.10717 -0.09992 -0.09689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06390 -0.22193 -0.00005 -0.21539 2 R2 0.00342 0.00316 0.00014 0.00159 3 R3 0.00412 0.00165 -0.00019 0.01309 4 R4 -0.06386 0.22075 -0.00002 0.01779 5 R5 0.00000 0.00026 0.00008 0.01863 6 R6 0.57150 -0.56112 -0.00002 0.02262 7 R7 -0.00342 -0.00279 0.00006 0.02711 8 R8 -0.00412 -0.00204 0.00006 0.03638 9 R9 -0.06372 0.23183 -0.00007 0.04201 10 R10 -0.00412 -0.00174 -0.00004 0.04412 11 R11 -0.00342 -0.00252 0.00001 0.04986 12 R12 0.06369 -0.23494 0.00005 0.05611 13 R13 0.00000 -0.00255 -0.00009 0.05773 14 R14 0.00342 0.00274 0.00005 0.05990 15 R15 0.00412 0.00183 0.00006 0.06172 16 R16 -0.57144 0.56872 -0.00007 0.06371 17 A1 -0.02777 0.03226 0.00007 0.06889 18 A2 -0.05263 0.03580 -0.00004 0.07203 19 A3 -0.01104 -0.00336 -0.00005 0.07360 20 A4 -0.00027 -0.00232 0.00004 0.07713 21 A5 -0.00956 0.00845 -0.00003 0.08471 22 A6 0.00984 -0.00555 0.00005 0.09332 23 A7 -0.10682 0.08781 0.00003 0.10679 24 A8 0.02764 -0.03596 0.00000 0.12436 25 A9 0.05279 -0.03673 0.00010 0.13890 26 A10 -0.01672 0.03339 0.00037 0.17484 27 A11 -0.05390 0.00487 0.00037 0.18733 28 A12 0.01109 0.00808 0.00057 0.25046 29 A13 -0.10659 0.09270 -0.00002 0.30315 30 A14 -0.05352 0.01490 0.00009 0.36123 31 A15 -0.01727 0.02973 -0.00001 0.38083 32 A16 0.05280 -0.04003 -0.00002 0.38263 33 A17 0.02775 -0.03877 0.00000 0.38284 34 A18 0.01111 0.00823 0.00001 0.38566 35 A19 0.00028 0.00503 0.00000 0.38725 36 A20 0.00960 -0.00088 0.00001 0.38731 37 A21 -0.00987 -0.00305 0.00002 0.38894 38 A22 -0.02767 0.03742 0.00001 0.38926 39 A23 -0.05286 0.03076 -0.00024 0.40155 40 A24 -0.01111 -0.00333 -0.00012 0.41855 41 A25 0.10672 -0.08618 -0.00003 0.45593 42 A26 0.01671 -0.03763 -0.00029 0.49320 43 A27 0.05395 -0.00248 0.000001000.00000 44 A28 0.10659 -0.09528 0.000001000.00000 45 A29 0.01725 -0.03498 0.000001000.00000 46 A30 0.05353 0.00491 0.000001000.00000 47 D1 0.02079 -0.04420 0.000001000.00000 48 D2 0.02280 -0.04352 0.000001000.00000 49 D3 -0.17073 0.08803 0.000001000.00000 50 D4 -0.16872 0.08871 0.000001000.00000 51 D5 -0.05381 0.04625 0.000001000.00000 52 D6 0.02087 -0.03413 0.000001000.00000 53 D7 -0.17063 0.09639 0.000001000.00000 54 D8 -0.05189 0.04274 0.000001000.00000 55 D9 0.02279 -0.03763 0.000001000.00000 56 D10 -0.16871 0.09288 0.000001000.00000 57 D11 0.00039 -0.00670 0.000001000.00000 58 D12 -0.00688 -0.00731 0.000001000.00000 59 D13 -0.00588 0.00974 0.000001000.00000 60 D14 0.00625 -0.01962 0.000001000.00000 61 D15 -0.00102 -0.02022 0.000001000.00000 62 D16 -0.00002 -0.00318 0.000001000.00000 63 D17 0.00721 -0.00311 0.000001000.00000 64 D18 -0.00006 -0.00372 0.000001000.00000 65 D19 0.00094 0.01333 0.000001000.00000 66 D20 0.05404 -0.04485 0.000001000.00000 67 D21 0.05204 -0.04227 0.000001000.00000 68 D22 0.17081 -0.10975 0.000001000.00000 69 D23 0.16882 -0.10717 0.000001000.00000 70 D24 -0.02057 0.03267 0.000001000.00000 71 D25 -0.02257 0.03526 0.000001000.00000 72 D26 -0.02057 0.03531 0.000001000.00000 73 D27 0.17084 -0.09689 0.000001000.00000 74 D28 -0.02256 0.03228 0.000001000.00000 75 D29 0.16885 -0.09992 0.000001000.00000 76 D30 -0.05404 0.04170 0.000001000.00000 77 D31 -0.05204 0.04238 0.000001000.00000 78 D32 -0.00001 0.00291 0.000001000.00000 79 D33 -0.00605 0.01586 0.000001000.00000 80 D34 -0.00702 0.00505 0.000001000.00000 81 D35 0.00604 -0.00522 0.000001000.00000 82 D36 0.00000 0.00773 0.000001000.00000 83 D37 -0.00097 -0.00307 0.000001000.00000 84 D38 0.00700 0.00711 0.000001000.00000 85 D39 0.00096 0.02006 0.000001000.00000 86 D40 -0.00001 0.00925 0.000001000.00000 87 D41 0.05401 -0.05038 0.000001000.00000 88 D42 0.05202 -0.05341 0.000001000.00000 RFO step: Lambda0=9.658323516D-09 Lambda=-1.90354265D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01068379 RMS(Int)= 0.00004789 Iteration 2 RMS(Cart)= 0.00006150 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00005 0.00000 0.00035 0.00035 2.61129 R2 2.02995 0.00000 0.00000 0.00010 0.00010 2.03005 R3 2.02959 0.00000 0.00000 -0.00011 -0.00011 2.02948 R4 2.61051 -0.00008 0.00000 0.00099 0.00099 2.61149 R5 2.03404 -0.00002 0.00000 0.00041 0.00041 2.03446 R6 4.03910 0.00039 0.00000 0.00196 0.00196 4.04106 R7 2.03002 0.00001 0.00000 -0.00005 -0.00005 2.02997 R8 2.02952 -0.00001 0.00000 0.00005 0.00005 2.02957 R9 2.61102 -0.00015 0.00000 -0.00105 -0.00105 2.60997 R10 2.02939 0.00000 0.00000 -0.00002 -0.00002 2.02937 R11 2.03005 0.00001 0.00000 0.00010 0.00010 2.03014 R12 2.61094 -0.00011 0.00000 0.00017 0.00017 2.61111 R13 2.03425 -0.00015 0.00000 0.00003 0.00003 2.03428 R14 2.03017 -0.00002 0.00000 -0.00024 -0.00024 2.02993 R15 2.02938 0.00000 0.00000 0.00012 0.00012 2.02951 R16 4.03792 0.00036 0.00000 0.00128 0.00128 4.03920 A1 2.07721 -0.00007 0.00000 -0.00239 -0.00239 2.07482 A2 2.08582 -0.00001 0.00000 0.00137 0.00137 2.08719 A3 2.00117 0.00003 0.00000 0.00072 0.00072 2.00188 A4 2.12464 0.00016 0.00000 -0.00150 -0.00153 2.12311 A5 2.04939 -0.00004 0.00000 0.00143 0.00144 2.05083 A6 2.05044 -0.00016 0.00000 -0.00123 -0.00122 2.04922 A7 1.80356 0.00002 0.00000 0.00288 0.00284 1.80641 A8 2.07528 0.00002 0.00000 0.00170 0.00170 2.07698 A9 2.08715 -0.00003 0.00000 -0.00207 -0.00207 2.08508 A10 1.59767 -0.00014 0.00000 -0.00478 -0.00477 1.59290 A11 1.76277 0.00012 0.00000 0.00292 0.00295 1.76572 A12 2.00164 0.00001 0.00000 -0.00022 -0.00022 2.00142 A13 1.80465 0.00002 0.00000 -0.00108 -0.00112 1.80353 A14 1.76470 0.00002 0.00000 -0.00225 -0.00223 1.76247 A15 1.59493 -0.00001 0.00000 0.00216 0.00216 1.59709 A16 2.08984 -0.00004 0.00000 0.00039 0.00039 2.09023 A17 2.07212 0.00003 0.00000 0.00016 0.00016 2.07228 A18 2.00171 -0.00001 0.00000 0.00013 0.00013 2.00183 A19 2.11959 0.00020 0.00000 0.00204 0.00201 2.12160 A20 2.05150 -0.00006 0.00000 0.00111 0.00112 2.05262 A21 2.05204 -0.00015 0.00000 -0.00141 -0.00141 2.05064 A22 2.07170 0.00000 0.00000 0.00226 0.00226 2.07397 A23 2.09053 -0.00003 0.00000 -0.00284 -0.00283 2.08769 A24 2.00147 0.00001 0.00000 -0.00008 -0.00009 2.00138 A25 1.80410 0.00004 0.00000 0.00164 0.00159 1.80569 A26 1.59663 -0.00009 0.00000 -0.00120 -0.00118 1.59544 A27 1.76309 0.00015 0.00000 -0.00011 -0.00009 1.76300 A28 1.80454 0.00001 0.00000 0.00044 0.00038 1.80492 A29 1.59624 0.00002 0.00000 -0.00124 -0.00122 1.59501 A30 1.76343 0.00003 0.00000 0.00233 0.00235 1.76578 D1 0.60671 0.00006 0.00000 -0.00601 -0.00601 0.60070 D2 -2.90554 -0.00012 0.00000 -0.01021 -0.01022 -2.91575 D3 -3.06624 -0.00003 0.00000 -0.00644 -0.00642 -3.07266 D4 -0.29531 -0.00021 0.00000 -0.01063 -0.01062 -0.30593 D5 1.13138 -0.00018 0.00000 -0.01096 -0.01097 1.12040 D6 -0.60258 -0.00003 0.00000 -0.00756 -0.00756 -0.61014 D7 3.07052 -0.00002 0.00000 -0.00628 -0.00630 3.06422 D8 -1.63934 -0.00003 0.00000 -0.00730 -0.00731 -1.64665 D9 2.90989 0.00012 0.00000 -0.00390 -0.00390 2.90599 D10 0.29980 0.00013 0.00000 -0.00263 -0.00264 0.29716 D11 -0.00143 -0.00001 0.00000 0.01538 0.01539 0.01396 D12 2.17156 -0.00004 0.00000 0.01442 0.01443 2.18598 D13 -2.09574 -0.00004 0.00000 0.01477 0.01478 -2.08096 D14 2.09678 -0.00002 0.00000 0.01625 0.01625 2.11303 D15 -2.01342 -0.00005 0.00000 0.01529 0.01529 -1.99813 D16 0.00247 -0.00006 0.00000 0.01564 0.01564 0.01811 D17 -2.17020 -0.00003 0.00000 0.01529 0.01529 -2.15491 D18 0.00279 -0.00006 0.00000 0.01433 0.01433 0.01712 D19 2.01867 -0.00007 0.00000 0.01468 0.01468 2.03336 D20 -1.13148 0.00012 0.00000 -0.00671 -0.00669 -1.13817 D21 1.63585 0.00004 0.00000 -0.00181 -0.00179 1.63405 D22 -3.07507 0.00010 0.00000 -0.00332 -0.00331 -3.07838 D23 -0.30774 0.00003 0.00000 0.00158 0.00159 -0.30615 D24 0.59882 0.00013 0.00000 -0.00474 -0.00474 0.59409 D25 -2.91703 0.00006 0.00000 0.00016 0.00015 -2.91688 D26 -0.59552 -0.00015 0.00000 -0.00847 -0.00847 -0.60399 D27 3.07839 -0.00010 0.00000 -0.00709 -0.00711 3.07128 D28 2.92044 -0.00009 0.00000 -0.01389 -0.01387 2.90657 D29 0.31117 -0.00004 0.00000 -0.01251 -0.01251 0.29866 D30 -1.12696 0.00017 0.00000 -0.00478 -0.00477 -1.13172 D31 1.64397 -0.00001 0.00000 -0.00897 -0.00897 1.63501 D32 -0.00802 0.00001 0.00000 0.01758 0.01759 0.00956 D33 2.08621 0.00001 0.00000 0.01965 0.01965 2.10587 D34 -2.18118 0.00003 0.00000 0.01956 0.01957 -2.16162 D35 -2.10803 0.00010 0.00000 0.02015 0.02015 -2.08788 D36 -0.01379 0.00011 0.00000 0.02222 0.02222 0.00842 D37 2.00199 0.00012 0.00000 0.02213 0.02213 2.02412 D38 2.15963 0.00007 0.00000 0.01970 0.01970 2.17933 D39 -2.02932 0.00008 0.00000 0.02176 0.02176 -2.00756 D40 -0.01353 0.00009 0.00000 0.02168 0.02168 0.00814 D41 1.13613 -0.00012 0.00000 -0.00894 -0.00895 1.12718 D42 -1.63109 -0.00007 0.00000 -0.01436 -0.01435 -1.64544 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.034318 0.001800 NO RMS Displacement 0.010681 0.001200 NO Predicted change in Energy=-9.568784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.707050 -0.226508 -1.100256 2 6 0 2.134715 -0.625371 0.092563 3 6 0 0.999671 -0.015342 0.591870 4 6 0 -0.495355 -0.471788 -0.867403 5 6 0 0.187136 -1.234352 -1.794895 6 6 0 1.213404 -0.703767 -2.552823 7 1 0 2.674455 0.812993 -1.369324 8 1 0 3.551076 -0.764559 -1.489489 9 1 0 1.150596 0.322533 -2.863714 10 1 0 1.765998 -1.340636 -3.217988 11 1 0 0.154860 -2.304394 -1.681715 12 1 0 2.359956 -1.617435 0.444862 13 1 0 0.863660 1.038806 0.436273 14 1 0 0.542867 -0.399342 1.484821 15 1 0 -1.248605 -0.927994 -0.252795 16 1 0 -0.654053 0.570786 -1.072310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.413095 1.381944 0.000000 4 C 3.220214 2.803995 2.138439 0.000000 5 C 2.801471 2.779644 2.800509 1.381137 0.000000 6 C 2.137453 2.802325 3.226253 2.411288 1.381739 7 H 1.074254 2.120689 2.708749 3.456918 3.249537 8 H 1.073956 2.127990 3.376841 4.104426 3.410289 9 H 2.415322 3.256775 3.475342 2.706539 2.120028 10 H 2.571313 3.406949 4.105932 3.375480 2.128214 11 H 3.342062 3.144361 3.335064 2.108157 1.076494 12 H 2.107733 1.076587 2.106820 3.344750 3.143948 13 H 2.712937 2.122074 1.074214 2.414205 3.256231 14 H 3.375823 2.126840 1.074004 2.572180 3.402988 15 H 4.105786 3.414338 2.569268 1.073896 2.129150 16 H 3.454486 3.250376 2.418232 1.074306 2.118550 6 7 8 9 10 6 C 0.000000 7 H 2.415760 0.000000 8 H 2.568868 1.808750 0.000000 9 H 1.074192 2.189954 2.971963 0.000000 10 H 1.073968 2.980096 2.550701 1.808414 0.000000 11 H 2.107452 4.020454 3.733943 3.047844 2.425846 12 H 3.336987 3.049124 2.426495 4.021530 3.721004 13 H 3.477581 2.567129 3.766018 3.388995 4.453041 14 H 4.104249 3.762919 4.246083 4.449740 4.949595 15 H 3.376669 4.434870 4.959139 3.759904 4.248585 16 H 2.702554 3.350499 4.431737 2.554900 3.756876 11 12 13 14 15 11 H 0.000000 12 H 3.139537 0.000000 13 H 4.020604 3.048703 0.000000 14 H 3.715740 2.422205 1.808488 0.000000 15 H 2.430226 3.739488 2.967285 2.551109 0.000000 16 H 3.048340 4.021738 2.190506 2.985412 1.808712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.059293 1.212411 0.184033 2 6 0 1.391140 0.011093 -0.412780 3 6 0 1.077627 -1.200590 0.173142 4 6 0 -1.060758 -1.211463 0.183830 5 6 0 -1.388413 -0.011192 -0.415779 6 6 0 -1.078094 1.199738 0.172909 7 1 0 1.079774 1.282382 1.255811 8 1 0 1.261662 2.133517 -0.329768 9 1 0 -1.110143 1.278419 1.243736 10 1 0 -1.288879 2.113683 -0.350237 11 1 0 -1.567426 -0.016326 -1.477272 12 1 0 1.571939 0.016398 -1.474064 13 1 0 1.107144 -1.284572 1.243661 14 1 0 1.287661 -2.112417 -0.354060 15 1 0 -1.263195 -2.134755 -0.325881 16 1 0 -1.083312 -1.276311 1.255940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362160 3.7613187 2.3818557 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 228.8668205246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602792467 A.U. after 14 cycles Convg = 0.2349D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150273 -0.000348035 0.000195316 2 6 -0.000424679 0.000440635 -0.000125432 3 6 0.000372891 -0.000249032 0.000284458 4 6 -0.000129978 -0.000236022 -0.000020974 5 6 -0.000240611 0.000081983 -0.000507237 6 6 0.000104377 -0.000154253 0.000075984 7 1 0.000053409 0.000003811 0.000123442 8 1 0.000056845 0.000086865 -0.000033510 9 1 0.000010169 0.000032561 0.000005943 10 1 -0.000010175 0.000012634 -0.000017440 11 1 0.000027938 0.000176501 0.000223803 12 1 -0.000020816 0.000121892 -0.000230126 13 1 0.000142813 -0.000043447 -0.000121739 14 1 -0.000064359 0.000192049 0.000066480 15 1 0.000041874 -0.000101028 -0.000008872 16 1 -0.000069971 -0.000017115 0.000089904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507237 RMS 0.000181394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000359244 RMS 0.000097009 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21552 0.00286 0.01198 0.01776 0.01966 Eigenvalues --- 0.02217 0.02797 0.03661 0.04108 0.04405 Eigenvalues --- 0.04993 0.05599 0.05704 0.05984 0.06156 Eigenvalues --- 0.06368 0.06854 0.07226 0.07400 0.07709 Eigenvalues --- 0.08462 0.09413 0.10680 0.12442 0.13665 Eigenvalues --- 0.16614 0.18411 0.23817 0.30312 0.36106 Eigenvalues --- 0.38083 0.38264 0.38284 0.38564 0.38725 Eigenvalues --- 0.38731 0.38894 0.38926 0.39877 0.41846 Eigenvalues --- 0.45595 0.491051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 R12 R9 R1 1 0.56521 -0.56447 -0.23469 0.23227 -0.22189 R4 D22 D23 D29 D7 1 0.22067 -0.10978 -0.10846 -0.09766 0.09647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06384 -0.22189 -0.00013 -0.21552 2 R2 0.00342 0.00314 -0.00013 0.00286 3 R3 0.00412 0.00169 0.00005 0.01198 4 R4 -0.06392 0.22067 0.00009 0.01776 5 R5 0.00000 0.00025 -0.00005 0.01966 6 R6 0.57165 -0.56447 -0.00005 0.02217 7 R7 -0.00341 -0.00275 -0.00013 0.02797 8 R8 -0.00411 -0.00199 -0.00008 0.03661 9 R9 -0.06361 0.23227 -0.00001 0.04108 10 R10 -0.00411 -0.00171 0.00006 0.04405 11 R11 -0.00341 -0.00248 -0.00003 0.04993 12 R12 0.06374 -0.23469 0.00007 0.05599 13 R13 0.00000 -0.00236 0.00011 0.05704 14 R14 0.00342 0.00278 -0.00015 0.05984 15 R15 0.00412 0.00184 -0.00013 0.06156 16 R16 -0.57142 0.56521 0.00006 0.06368 17 A1 -0.02747 0.03242 -0.00008 0.06854 18 A2 -0.05309 0.03582 -0.00002 0.07226 19 A3 -0.01103 -0.00343 0.00010 0.07400 20 A4 0.00068 -0.00356 -0.00003 0.07709 21 A5 -0.00993 0.00856 -0.00003 0.08462 22 A6 0.00929 -0.00435 -0.00024 0.09413 23 A7 -0.10685 0.08730 0.00014 0.10680 24 A8 0.02775 -0.03626 -0.00003 0.12442 25 A9 0.05292 -0.03675 0.00034 0.13665 26 A10 -0.01665 0.03510 0.00000 0.16614 27 A11 -0.05395 0.00461 0.00014 0.18411 28 A12 0.01104 0.00779 0.00048 0.23817 29 A13 -0.10671 0.09349 0.00000 0.30312 30 A14 -0.05363 0.01551 0.00003 0.36106 31 A15 -0.01701 0.03003 0.00002 0.38083 32 A16 0.05277 -0.04027 0.00003 0.38264 33 A17 0.02755 -0.03906 0.00004 0.38284 34 A18 0.01107 0.00807 0.00007 0.38564 35 A19 -0.00065 0.00492 -0.00001 0.38725 36 A20 0.01010 -0.00140 -0.00002 0.38731 37 A21 -0.00943 -0.00287 0.00000 0.38894 38 A22 -0.02799 0.03720 -0.00002 0.38926 39 A23 -0.05273 0.03083 -0.00035 0.39877 40 A24 -0.01117 -0.00343 0.00023 0.41846 41 A25 0.10677 -0.08655 -0.00007 0.45595 42 A26 0.01677 -0.03602 -0.00022 0.49105 43 A27 0.05398 -0.00376 0.000001000.00000 44 A28 0.10644 -0.09438 0.000001000.00000 45 A29 0.01727 -0.03513 0.000001000.00000 46 A30 0.05372 0.00497 0.000001000.00000 47 D1 0.02079 -0.04247 0.000001000.00000 48 D2 0.02277 -0.04135 0.000001000.00000 49 D3 -0.17068 0.08967 0.000001000.00000 50 D4 -0.16869 0.09080 0.000001000.00000 51 D5 -0.05380 0.04716 0.000001000.00000 52 D6 0.02092 -0.03498 0.000001000.00000 53 D7 -0.17045 0.09647 0.000001000.00000 54 D8 -0.05186 0.04340 0.000001000.00000 55 D9 0.02286 -0.03875 0.000001000.00000 56 D10 -0.16851 0.09270 0.000001000.00000 57 D11 -0.00043 -0.00683 0.000001000.00000 58 D12 -0.00730 -0.00749 0.000001000.00000 59 D13 -0.00634 0.00951 0.000001000.00000 60 D14 0.00593 -0.01992 0.000001000.00000 61 D15 -0.00093 -0.02058 0.000001000.00000 62 D16 0.00002 -0.00358 0.000001000.00000 63 D17 0.00705 -0.00334 0.000001000.00000 64 D18 0.00019 -0.00400 0.000001000.00000 65 D19 0.00115 0.01300 0.000001000.00000 66 D20 0.05368 -0.04369 0.000001000.00000 67 D21 0.05185 -0.04237 0.000001000.00000 68 D22 0.17065 -0.10978 0.000001000.00000 69 D23 0.16882 -0.10846 0.000001000.00000 70 D24 -0.02083 0.03463 0.000001000.00000 71 D25 -0.02265 0.03595 0.000001000.00000 72 D26 -0.02043 0.03514 0.000001000.00000 73 D27 0.17091 -0.09605 0.000001000.00000 74 D28 -0.02254 0.03353 0.000001000.00000 75 D29 0.16879 -0.09766 0.000001000.00000 76 D30 -0.05386 0.04133 0.000001000.00000 77 D31 -0.05187 0.04245 0.000001000.00000 78 D32 0.00059 0.00162 0.000001000.00000 79 D33 -0.00585 0.01448 0.000001000.00000 80 D34 -0.00684 0.00348 0.000001000.00000 81 D35 0.00643 -0.00716 0.000001000.00000 82 D36 -0.00001 0.00571 0.000001000.00000 83 D37 -0.00100 -0.00530 0.000001000.00000 84 D38 0.00744 0.00500 0.000001000.00000 85 D39 0.00100 0.01787 0.000001000.00000 86 D40 0.00001 0.00686 0.000001000.00000 87 D41 0.05430 -0.05057 0.000001000.00000 88 D42 0.05219 -0.05218 0.000001000.00000 RFO step: Lambda0=7.724317660D-08 Lambda=-1.20593977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569677 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 -0.00022 0.00000 -0.00054 -0.00054 2.61075 R2 2.03005 -0.00003 0.00000 -0.00002 -0.00002 2.03003 R3 2.02948 0.00001 0.00000 0.00001 0.00001 2.02949 R4 2.61149 -0.00028 0.00000 -0.00080 -0.00080 2.61070 R5 2.03446 -0.00019 0.00000 -0.00033 -0.00033 2.03412 R6 4.04106 0.00024 0.00000 0.00112 0.00112 4.04218 R7 2.02997 -0.00004 0.00000 0.00002 0.00002 2.03000 R8 2.02957 0.00001 0.00000 -0.00010 -0.00010 2.02948 R9 2.60997 -0.00001 0.00000 0.00050 0.00050 2.61047 R10 2.02937 0.00001 0.00000 0.00003 0.00003 2.02940 R11 2.03014 -0.00002 0.00000 -0.00012 -0.00012 2.03002 R12 2.61111 0.00006 0.00000 -0.00027 -0.00027 2.61084 R13 2.03428 -0.00015 0.00000 -0.00015 -0.00015 2.03413 R14 2.02993 0.00003 0.00000 0.00009 0.00009 2.03002 R15 2.02951 0.00000 0.00000 -0.00005 -0.00005 2.02945 R16 4.03920 0.00010 0.00000 0.00194 0.00194 4.04114 A1 2.07482 -0.00010 0.00000 0.00046 0.00046 2.07527 A2 2.08719 0.00010 0.00000 0.00031 0.00031 2.08750 A3 2.00188 -0.00003 0.00000 -0.00044 -0.00044 2.00144 A4 2.12311 0.00036 0.00000 0.00104 0.00103 2.12414 A5 2.05083 -0.00029 0.00000 -0.00102 -0.00102 2.04980 A6 2.04922 -0.00005 0.00000 0.00087 0.00087 2.05009 A7 1.80641 -0.00010 0.00000 -0.00172 -0.00173 1.80467 A8 2.07698 -0.00010 0.00000 -0.00173 -0.00173 2.07525 A9 2.08508 0.00012 0.00000 0.00225 0.00225 2.08733 A10 1.59290 0.00010 0.00000 0.00256 0.00257 1.59546 A11 1.76572 0.00000 0.00000 -0.00220 -0.00219 1.76353 A12 2.00142 -0.00002 0.00000 0.00015 0.00015 2.00157 A13 1.80353 -0.00004 0.00000 0.00041 0.00039 1.80393 A14 1.76247 0.00006 0.00000 0.00122 0.00123 1.76369 A15 1.59709 -0.00004 0.00000 -0.00196 -0.00196 1.59513 A16 2.09023 -0.00002 0.00000 -0.00093 -0.00093 2.08930 A17 2.07228 0.00004 0.00000 0.00101 0.00102 2.07330 A18 2.00183 0.00000 0.00000 0.00009 0.00009 2.00192 A19 2.12160 0.00017 0.00000 0.00030 0.00029 2.12189 A20 2.05262 -0.00024 0.00000 -0.00121 -0.00120 2.05142 A21 2.05064 0.00003 0.00000 0.00071 0.00071 2.05134 A22 2.07397 0.00001 0.00000 -0.00029 -0.00028 2.07368 A23 2.08769 -0.00001 0.00000 0.00083 0.00083 2.08852 A24 2.00138 0.00000 0.00000 0.00020 0.00020 2.00158 A25 1.80569 -0.00009 0.00000 -0.00135 -0.00136 1.80433 A26 1.59544 0.00013 0.00000 0.00049 0.00050 1.59594 A27 1.76300 0.00002 0.00000 0.00027 0.00027 1.76327 A28 1.80492 -0.00001 0.00000 -0.00026 -0.00027 1.80465 A29 1.59501 -0.00001 0.00000 0.00016 0.00016 1.59517 A30 1.76578 0.00002 0.00000 -0.00139 -0.00138 1.76440 D1 0.60070 0.00002 0.00000 0.00141 0.00141 0.60211 D2 -2.91575 0.00006 0.00000 0.00422 0.00422 -2.91153 D3 -3.07266 -0.00006 0.00000 0.00195 0.00196 -3.07071 D4 -0.30593 -0.00002 0.00000 0.00476 0.00476 -0.30117 D5 1.12040 0.00007 0.00000 0.00719 0.00719 1.12759 D6 -0.61014 0.00005 0.00000 0.00575 0.00575 -0.60439 D7 3.06422 0.00006 0.00000 0.00433 0.00433 3.06854 D8 -1.64665 0.00007 0.00000 0.00477 0.00477 -1.64189 D9 2.90599 0.00005 0.00000 0.00332 0.00332 2.90931 D10 0.29716 0.00006 0.00000 0.00191 0.00190 0.29907 D11 0.01396 0.00002 0.00000 -0.00938 -0.00937 0.00458 D12 2.18598 0.00001 0.00000 -0.00973 -0.00973 2.17625 D13 -2.08096 0.00000 0.00000 -0.00993 -0.00993 -2.09090 D14 2.11303 -0.00008 0.00000 -0.01072 -0.01072 2.10231 D15 -1.99813 -0.00009 0.00000 -0.01108 -0.01108 -2.00921 D16 0.01811 -0.00010 0.00000 -0.01128 -0.01128 0.00683 D17 -2.15491 -0.00007 0.00000 -0.01024 -0.01024 -2.16515 D18 0.01712 -0.00009 0.00000 -0.01059 -0.01059 0.00652 D19 2.03336 -0.00009 0.00000 -0.01079 -0.01080 2.02256 D20 -1.13817 0.00012 0.00000 0.00461 0.00462 -1.13355 D21 1.63405 0.00001 0.00000 0.00414 0.00414 1.63819 D22 -3.07838 0.00009 0.00000 0.00325 0.00326 -3.07512 D23 -0.30615 -0.00002 0.00000 0.00278 0.00278 -0.30338 D24 0.59409 0.00007 0.00000 0.00286 0.00286 0.59695 D25 -2.91688 -0.00004 0.00000 0.00239 0.00238 -2.91449 D26 -0.60399 -0.00007 0.00000 0.00398 0.00398 -0.60001 D27 3.07128 -0.00007 0.00000 0.00240 0.00240 3.07368 D28 2.90657 0.00009 0.00000 0.00484 0.00485 2.91141 D29 0.29866 0.00009 0.00000 0.00326 0.00326 0.30192 D30 -1.13172 -0.00005 0.00000 0.00148 0.00148 -1.13024 D31 1.63501 -0.00001 0.00000 0.00429 0.00429 1.63930 D32 0.00956 -0.00007 0.00000 -0.00853 -0.00853 0.00103 D33 2.10587 -0.00006 0.00000 -0.00883 -0.00883 2.09704 D34 -2.16162 -0.00006 0.00000 -0.00875 -0.00875 -2.17037 D35 -2.08788 0.00001 0.00000 -0.00893 -0.00893 -2.09681 D36 0.00842 0.00002 0.00000 -0.00922 -0.00922 -0.00080 D37 2.02412 0.00002 0.00000 -0.00915 -0.00915 2.01498 D38 2.17933 0.00001 0.00000 -0.00862 -0.00862 2.17070 D39 -2.00756 0.00002 0.00000 -0.00892 -0.00892 -2.01647 D40 0.00814 0.00002 0.00000 -0.00884 -0.00884 -0.00070 D41 1.12718 -0.00008 0.00000 0.00392 0.00392 1.13110 D42 -1.64544 0.00008 0.00000 0.00478 0.00478 -1.64066 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.019249 0.001800 NO RMS Displacement 0.005699 0.001200 NO Predicted change in Energy=-6.012468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709038 -0.229987 -1.099433 2 6 0 2.132775 -0.625482 0.092284 3 6 0 0.999861 -0.011174 0.590013 4 6 0 -0.496519 -0.476282 -0.866001 5 6 0 0.187814 -1.234783 -1.795854 6 6 0 1.212402 -0.699950 -2.552810 7 1 0 2.682966 0.809561 -1.368995 8 1 0 3.550295 -0.772917 -1.487893 9 1 0 1.148492 0.328058 -2.857940 10 1 0 1.765309 -1.332707 -3.221582 11 1 0 0.158011 -2.304971 -1.684143 12 1 0 2.355659 -1.617374 0.446025 13 1 0 0.867209 1.042550 0.428666 14 1 0 0.541086 -0.389156 1.484458 15 1 0 -1.246113 -0.937598 -0.250711 16 1 0 -0.660855 0.565843 -1.068406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381552 0.000000 3 C 2.413171 1.381522 0.000000 4 C 3.223468 2.802456 2.139031 0.000000 5 C 2.801997 2.778343 2.801607 1.381400 0.000000 6 C 2.138478 2.801634 3.224425 2.411589 1.381596 7 H 1.074245 2.120706 2.710011 3.466341 3.253818 8 H 1.073960 2.127924 3.376783 4.105052 3.407997 9 H 2.416415 3.252979 3.467787 2.705706 2.119765 10 H 2.571018 3.408359 4.106168 3.376107 2.128563 11 H 3.339937 3.142621 3.337963 2.107575 1.076415 12 H 2.106694 1.076410 2.106845 3.340423 3.141966 13 H 2.710493 2.120647 1.074228 2.417182 3.255198 14 H 3.376662 2.127786 1.073954 2.570772 3.405926 15 H 4.106612 3.410564 2.570890 1.073911 2.128834 16 H 3.462728 3.251281 2.416874 1.074243 2.119357 6 7 8 9 10 6 C 0.000000 7 H 2.417147 0.000000 8 H 2.570043 1.808490 0.000000 9 H 1.074240 2.191669 2.976212 0.000000 10 H 1.073939 2.977161 2.550533 1.808547 0.000000 11 H 2.107703 4.021818 3.727371 3.048228 2.427431 12 H 3.337920 3.048186 2.424933 4.019719 3.725707 13 H 3.470542 2.565705 3.764051 3.375115 4.446656 14 H 4.104484 3.763876 4.247056 4.442945 4.953365 15 H 3.376452 4.443060 4.956135 3.759476 4.248629 16 H 2.704584 3.366138 4.438697 2.555916 3.758581 11 12 13 14 15 11 H 0.000000 12 H 3.136888 0.000000 13 H 4.021545 3.048111 0.000000 14 H 3.722516 2.424776 1.808545 0.000000 15 H 2.428168 3.730992 2.974672 2.550624 0.000000 16 H 3.048154 4.019862 2.191678 2.978892 1.808726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.068482 -1.206810 0.179623 2 6 0 -1.389532 -0.001052 -0.413472 3 6 0 -1.069999 1.206359 0.177001 4 6 0 1.069030 1.206029 0.179981 5 6 0 1.388809 0.001128 -0.415183 6 6 0 1.069994 -1.205559 0.177331 7 1 0 -1.094297 -1.281654 1.250947 8 1 0 -1.273937 -2.124529 -0.338998 9 1 0 1.097369 -1.279518 1.248672 10 1 0 1.276594 -2.123179 -0.340968 11 1 0 1.567797 0.002365 -1.476611 12 1 0 -1.569087 -0.002468 -1.474800 13 1 0 -1.097974 1.284047 1.248050 14 1 0 -1.274841 2.122523 -0.344592 15 1 0 1.275763 2.125446 -0.335014 16 1 0 1.093688 1.276394 1.251633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355877 3.7614346 2.3817135 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 228.8663783098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602799527 A.U. after 14 cycles Convg = 0.6603D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059891 -0.000159062 -0.000014347 2 6 0.000121244 0.000247768 0.000193504 3 6 0.000156191 -0.000130373 0.000146185 4 6 0.000044284 -0.000157891 -0.000054988 5 6 -0.000355506 0.000230412 -0.000341320 6 6 0.000049903 -0.000144105 0.000053267 7 1 -0.000060883 0.000005817 0.000047647 8 1 0.000060152 0.000062537 0.000045945 9 1 -0.000000562 -0.000008196 -0.000028604 10 1 -0.000012540 -0.000020731 0.000008065 11 1 0.000091574 0.000096689 0.000088107 12 1 -0.000143780 -0.000034207 -0.000125174 13 1 -0.000008818 -0.000016447 -0.000096929 14 1 0.000058441 0.000084601 0.000069153 15 1 0.000020253 -0.000048182 -0.000007904 16 1 -0.000079845 -0.000008631 0.000017390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355506 RMS 0.000118340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227615 RMS 0.000054150 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21568 0.00239 0.01100 0.01758 0.02027 Eigenvalues --- 0.02245 0.02861 0.03647 0.04077 0.04419 Eigenvalues --- 0.05000 0.05564 0.05716 0.05995 0.06190 Eigenvalues --- 0.06375 0.06851 0.07235 0.07378 0.07703 Eigenvalues --- 0.08482 0.09413 0.10665 0.12455 0.13298 Eigenvalues --- 0.15916 0.18267 0.23111 0.30321 0.36092 Eigenvalues --- 0.38083 0.38265 0.38284 0.38562 0.38725 Eigenvalues --- 0.38731 0.38893 0.38927 0.39684 0.41846 Eigenvalues --- 0.45600 0.489581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R1 1 0.56773 -0.56102 0.23449 -0.23248 0.22169 R4 D23 D22 D7 D27 1 -0.22096 0.11250 0.11120 -0.09613 0.09601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06382 0.22169 0.00009 -0.21568 2 R2 0.00342 -0.00308 -0.00005 0.00239 3 R3 0.00412 -0.00169 0.00007 0.01100 4 R4 -0.06385 -0.22096 0.00004 0.01758 5 R5 0.00000 -0.00031 -0.00001 0.02027 6 R6 0.57157 0.56773 -0.00007 0.02245 7 R7 -0.00341 0.00272 -0.00001 0.02861 8 R8 -0.00412 0.00196 0.00002 0.03647 9 R9 -0.06371 -0.23248 -0.00002 0.04077 10 R10 -0.00412 0.00169 0.00000 0.04419 11 R11 -0.00341 0.00238 0.00001 0.05000 12 R12 0.06377 0.23449 -0.00006 0.05564 13 R13 0.00000 0.00218 -0.00001 0.05716 14 R14 0.00342 -0.00278 0.00002 0.05995 15 R15 0.00412 -0.00186 -0.00001 0.06190 16 R16 -0.57145 -0.56102 0.00000 0.06375 17 A1 -0.02761 -0.03270 0.00003 0.06851 18 A2 -0.05281 -0.03553 -0.00001 0.07235 19 A3 -0.01102 0.00300 0.00003 0.07378 20 A4 0.00016 0.00450 0.00002 0.07703 21 A5 -0.00975 -0.00908 -0.00001 0.08482 22 A6 0.00960 0.00383 0.00001 0.09413 23 A7 -0.10681 -0.08697 0.00004 0.10665 24 A8 0.02768 0.03611 -0.00001 0.12455 25 A9 0.05276 0.03705 0.00015 0.13298 26 A10 -0.01676 -0.03668 0.00028 0.15916 27 A11 -0.05383 -0.00385 0.00013 0.18267 28 A12 0.01103 -0.00795 0.00025 0.23111 29 A13 -0.10669 -0.09359 0.00001 0.30321 30 A14 -0.05366 -0.01601 0.00004 0.36092 31 A15 -0.01700 -0.03098 0.00000 0.38083 32 A16 0.05276 0.04015 0.00000 0.38265 33 A17 0.02754 0.03970 0.00000 0.38284 34 A18 0.01102 -0.00784 0.00001 0.38562 35 A19 -0.00015 -0.00339 0.00000 0.38725 36 A20 0.00982 0.00091 0.00000 0.38731 37 A21 -0.00966 0.00271 0.00001 0.38893 38 A22 -0.02774 -0.03672 0.00000 0.38927 39 A23 -0.05279 -0.03079 -0.00014 0.39684 40 A24 -0.01108 0.00364 -0.00001 0.41846 41 A25 0.10669 0.08676 0.00000 0.45600 42 A26 0.01682 0.03461 -0.00015 0.48958 43 A27 0.05388 0.00578 0.000001000.00000 44 A28 0.10660 0.09421 0.000001000.00000 45 A29 0.01711 0.03509 0.000001000.00000 46 A30 0.05370 -0.00579 0.000001000.00000 47 D1 0.02076 0.04357 0.000001000.00000 48 D2 0.02275 0.04198 0.000001000.00000 49 D3 -0.17075 -0.08984 0.000001000.00000 50 D4 -0.16875 -0.09143 0.000001000.00000 51 D5 -0.05379 -0.04795 0.000001000.00000 52 D6 0.02086 0.03573 0.000001000.00000 53 D7 -0.17062 -0.09613 0.000001000.00000 54 D8 -0.05186 -0.04374 0.000001000.00000 55 D9 0.02279 0.03994 0.000001000.00000 56 D10 -0.16869 -0.09193 0.000001000.00000 57 D11 -0.00002 0.00577 0.000001000.00000 58 D12 -0.00710 0.00591 0.000001000.00000 59 D13 -0.00613 -0.01112 0.000001000.00000 60 D14 0.00609 0.01821 0.000001000.00000 61 D15 -0.00099 0.01835 0.000001000.00000 62 D16 -0.00002 0.00132 0.000001000.00000 63 D17 0.00711 0.00124 0.000001000.00000 64 D18 0.00002 0.00137 0.000001000.00000 65 D19 0.00100 -0.01566 0.000001000.00000 66 D20 0.05381 0.04445 0.000001000.00000 67 D21 0.05191 0.04576 0.000001000.00000 68 D22 0.17070 0.11120 0.000001000.00000 69 D23 0.16879 0.11250 0.000001000.00000 70 D24 -0.02078 -0.03495 0.000001000.00000 71 D25 -0.02268 -0.03365 0.000001000.00000 72 D26 -0.02059 -0.03411 0.000001000.00000 73 D27 0.17083 0.09601 0.000001000.00000 74 D28 -0.02263 -0.03505 0.000001000.00000 75 D29 0.16880 0.09507 0.000001000.00000 76 D30 -0.05394 -0.03867 0.000001000.00000 77 D31 -0.05194 -0.04026 0.000001000.00000 78 D32 0.00021 -0.00451 0.000001000.00000 79 D33 -0.00600 -0.01693 0.000001000.00000 80 D34 -0.00699 -0.00586 0.000001000.00000 81 D35 0.00621 0.00497 0.000001000.00000 82 D36 0.00000 -0.00744 0.000001000.00000 83 D37 -0.00099 0.00363 0.000001000.00000 84 D38 0.00718 -0.00669 0.000001000.00000 85 D39 0.00096 -0.01910 0.000001000.00000 86 D40 -0.00002 -0.00803 0.000001000.00000 87 D41 0.05408 0.05158 0.000001000.00000 88 D42 0.05204 0.05064 0.000001000.00000 RFO step: Lambda0=3.570299979D-08 Lambda=-2.95889369D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265612 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 -0.00003 0.00000 0.00009 0.00009 2.61085 R2 2.03003 0.00000 0.00000 -0.00003 -0.00003 2.03000 R3 2.02949 0.00000 0.00000 -0.00002 -0.00002 2.02947 R4 2.61070 -0.00011 0.00000 -0.00002 -0.00002 2.61068 R5 2.03412 -0.00004 0.00000 0.00000 0.00000 2.03412 R6 4.04218 0.00023 0.00000 0.00115 0.00115 4.04333 R7 2.03000 0.00000 0.00000 0.00003 0.00003 2.03002 R8 2.02948 0.00000 0.00000 -0.00003 -0.00003 2.02945 R9 2.61047 -0.00008 0.00000 -0.00002 -0.00002 2.61044 R10 2.02940 0.00000 0.00000 0.00001 0.00001 2.02941 R11 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R12 2.61084 -0.00004 0.00000 -0.00027 -0.00027 2.61057 R13 2.03413 -0.00009 0.00000 0.00001 0.00001 2.03413 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R16 4.04114 0.00014 0.00000 0.00194 0.00194 4.04308 A1 2.07527 -0.00004 0.00000 -0.00010 -0.00010 2.07518 A2 2.08750 -0.00001 0.00000 -0.00004 -0.00004 2.08747 A3 2.00144 0.00001 0.00000 0.00015 0.00015 2.00160 A4 2.12414 0.00010 0.00000 -0.00048 -0.00049 2.12365 A5 2.04980 -0.00005 0.00000 0.00032 0.00032 2.05012 A6 2.05009 -0.00007 0.00000 -0.00002 -0.00002 2.05007 A7 1.80467 -0.00002 0.00000 -0.00016 -0.00017 1.80451 A8 2.07525 0.00001 0.00000 -0.00057 -0.00057 2.07467 A9 2.08733 -0.00002 0.00000 0.00054 0.00054 2.08787 A10 1.59546 -0.00005 0.00000 -0.00008 -0.00008 1.59538 A11 1.76353 0.00009 0.00000 -0.00010 -0.00009 1.76344 A12 2.00157 0.00000 0.00000 0.00019 0.00019 2.00176 A13 1.80393 0.00002 0.00000 0.00015 0.00014 1.80407 A14 1.76369 0.00001 0.00000 -0.00002 -0.00002 1.76368 A15 1.59513 0.00000 0.00000 -0.00002 -0.00002 1.59511 A16 2.08930 -0.00001 0.00000 -0.00059 -0.00059 2.08871 A17 2.07330 0.00000 0.00000 0.00060 0.00060 2.07390 A18 2.00192 -0.00001 0.00000 -0.00004 -0.00004 2.00188 A19 2.12189 0.00012 0.00000 0.00094 0.00094 2.12283 A20 2.05142 -0.00008 0.00000 -0.00031 -0.00031 2.05111 A21 2.05134 -0.00007 0.00000 -0.00070 -0.00069 2.05065 A22 2.07368 -0.00001 0.00000 0.00039 0.00039 2.07408 A23 2.08852 0.00000 0.00000 -0.00009 -0.00009 2.08843 A24 2.00158 0.00000 0.00000 0.00018 0.00018 2.00176 A25 1.80433 0.00003 0.00000 0.00040 0.00039 1.80472 A26 1.59594 -0.00002 0.00000 -0.00131 -0.00131 1.59463 A27 1.76327 0.00005 0.00000 0.00081 0.00081 1.76408 A28 1.80465 -0.00001 0.00000 -0.00072 -0.00072 1.80393 A29 1.59517 0.00000 0.00000 -0.00011 -0.00011 1.59507 A30 1.76440 0.00002 0.00000 -0.00006 -0.00006 1.76433 D1 0.60211 0.00003 0.00000 0.00006 0.00006 0.60217 D2 -2.91153 -0.00004 0.00000 -0.00049 -0.00049 -2.91203 D3 -3.07071 -0.00003 0.00000 0.00015 0.00015 -3.07056 D4 -0.30117 -0.00010 0.00000 -0.00041 -0.00041 -0.30157 D5 1.12759 -0.00006 0.00000 0.00235 0.00235 1.12994 D6 -0.60439 0.00001 0.00000 0.00274 0.00274 -0.60165 D7 3.06854 0.00003 0.00000 0.00237 0.00237 3.07092 D8 -1.64189 0.00001 0.00000 0.00284 0.00284 -1.63905 D9 2.90931 0.00008 0.00000 0.00322 0.00322 2.91254 D10 0.29907 0.00009 0.00000 0.00286 0.00286 0.30192 D11 0.00458 -0.00003 0.00000 -0.00484 -0.00484 -0.00026 D12 2.17625 -0.00003 0.00000 -0.00544 -0.00544 2.17081 D13 -2.09090 -0.00003 0.00000 -0.00549 -0.00549 -2.09639 D14 2.10231 -0.00004 0.00000 -0.00549 -0.00549 2.09682 D15 -2.00921 -0.00003 0.00000 -0.00609 -0.00609 -2.01530 D16 0.00683 -0.00004 0.00000 -0.00614 -0.00614 0.00069 D17 -2.16515 -0.00003 0.00000 -0.00533 -0.00533 -2.17048 D18 0.00652 -0.00003 0.00000 -0.00593 -0.00593 0.00060 D19 2.02256 -0.00004 0.00000 -0.00598 -0.00598 2.01658 D20 -1.13355 0.00009 0.00000 0.00215 0.00215 -1.13140 D21 1.63819 -0.00003 0.00000 0.00181 0.00181 1.64000 D22 -3.07512 0.00007 0.00000 0.00235 0.00235 -3.07277 D23 -0.30338 -0.00005 0.00000 0.00201 0.00201 -0.30136 D24 0.59695 0.00010 0.00000 0.00241 0.00241 0.59936 D25 -2.91449 -0.00002 0.00000 0.00207 0.00207 -2.91242 D26 -0.60001 -0.00008 0.00000 0.00189 0.00189 -0.59812 D27 3.07368 -0.00006 0.00000 0.00084 0.00083 3.07451 D28 2.91141 0.00004 0.00000 0.00215 0.00215 2.91357 D29 0.30192 0.00005 0.00000 0.00109 0.00109 0.30301 D30 -1.13024 0.00005 0.00000 0.00142 0.00142 -1.12882 D31 1.63930 -0.00002 0.00000 0.00086 0.00086 1.64016 D32 0.00103 0.00000 0.00000 -0.00321 -0.00321 -0.00218 D33 2.09704 -0.00001 0.00000 -0.00295 -0.00295 2.09409 D34 -2.17037 -0.00001 0.00000 -0.00279 -0.00280 -2.17317 D35 -2.09681 0.00004 0.00000 -0.00279 -0.00279 -2.09960 D36 -0.00080 0.00003 0.00000 -0.00253 -0.00253 -0.00333 D37 2.01498 0.00003 0.00000 -0.00238 -0.00238 2.01260 D38 2.17070 0.00002 0.00000 -0.00275 -0.00275 2.16795 D39 -2.01647 0.00001 0.00000 -0.00249 -0.00249 -2.01897 D40 -0.00070 0.00002 0.00000 -0.00234 -0.00233 -0.00303 D41 1.13110 -0.00008 0.00000 0.00147 0.00147 1.13256 D42 -1.64066 0.00003 0.00000 0.00173 0.00173 -1.63894 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009531 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-1.462188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709863 -0.231816 -1.098762 2 6 0 2.132619 -0.625839 0.093025 3 6 0 1.000266 -0.009403 0.589370 4 6 0 -0.497075 -0.478035 -0.865417 5 6 0 0.188004 -1.234206 -1.796601 6 6 0 1.211847 -0.698114 -2.553411 7 1 0 2.685182 0.807603 -1.368886 8 1 0 3.550508 -0.776141 -1.486572 9 1 0 1.148438 0.330613 -2.856220 10 1 0 1.764250 -1.329815 -3.223582 11 1 0 0.159610 -2.304564 -1.686138 12 1 0 2.353520 -1.617910 0.447508 13 1 0 0.868581 1.043903 0.424444 14 1 0 0.541163 -0.384112 1.485007 15 1 0 -1.244351 -0.942276 -0.249501 16 1 0 -0.664994 0.563741 -1.066585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381601 0.000000 3 C 2.412879 1.381513 0.000000 4 C 3.224829 2.802811 2.139638 0.000000 5 C 2.802059 2.778907 2.802280 1.381388 0.000000 6 C 2.139506 2.802974 3.224308 2.412088 1.381452 7 H 1.074229 2.120676 2.709467 3.468876 3.253893 8 H 1.073951 2.127940 3.376561 4.105805 3.407694 9 H 2.417236 3.252915 3.465495 2.706459 2.119878 10 H 2.571895 3.410448 4.106796 3.376398 2.128372 11 H 3.338425 3.142658 3.339522 2.107374 1.076417 12 H 2.106938 1.076411 2.106827 3.339009 3.142088 13 H 2.708863 2.120300 1.074241 2.417654 3.253615 14 H 3.376731 2.128092 1.073940 2.571236 3.408274 15 H 4.106313 3.409015 2.571432 1.073915 2.128470 16 H 3.467508 3.253681 2.417390 1.074227 2.119704 6 7 8 9 10 6 C 0.000000 7 H 2.416815 0.000000 8 H 2.571686 1.808559 0.000000 9 H 1.074241 2.191178 2.978386 0.000000 10 H 1.073931 2.975998 2.552347 1.808647 0.000000 11 H 2.107141 4.020540 3.724794 3.048119 2.426672 12 H 3.339903 3.048344 2.425288 4.020396 3.729228 13 H 3.466998 2.563574 3.762616 3.368955 4.443519 14 H 4.105755 3.763204 4.247367 4.441381 4.955916 15 H 3.376466 4.444809 4.954657 3.760408 4.248179 16 H 2.706559 3.372615 4.443213 2.558452 3.760243 11 12 13 14 15 11 H 0.000000 12 H 3.136428 0.000000 13 H 4.021122 3.048085 0.000000 14 H 3.726913 2.425551 1.808651 0.000000 15 H 2.427110 3.726524 2.977178 2.551104 0.000000 16 H 3.048113 4.020387 2.192162 2.977224 1.808692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.069870 -1.206364 0.177837 2 6 0 -1.389918 0.000482 -0.413698 3 6 0 -1.069367 1.206514 0.179018 4 6 0 1.070271 1.205963 0.177939 5 6 0 1.388988 -0.000403 -0.414794 6 6 0 1.069636 -1.206125 0.179056 7 1 0 -1.096072 -1.282573 1.249039 8 1 0 -1.275760 -2.123189 -0.342175 9 1 0 1.095103 -1.278758 1.250536 10 1 0 1.276583 -2.124414 -0.337901 11 1 0 1.567651 -0.001182 -1.476280 12 1 0 -1.568776 0.001085 -1.475144 13 1 0 -1.095216 1.281001 1.250362 14 1 0 -1.275001 2.124177 -0.339592 15 1 0 1.276103 2.123765 -0.340295 16 1 0 1.096946 1.279693 1.249300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354033 3.7596593 2.3809066 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 228.8458832095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602801286 A.U. after 10 cycles Convg = 0.5482D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044438 -0.000157101 0.000061451 2 6 0.000044743 0.000228878 0.000012431 3 6 0.000090208 -0.000107946 0.000061759 4 6 0.000068825 -0.000092779 0.000070247 5 6 -0.000268981 0.000109862 -0.000328211 6 6 0.000035592 -0.000119709 0.000069461 7 1 -0.000024725 0.000007381 0.000063537 8 1 0.000037049 0.000050053 0.000002290 9 1 -0.000020782 -0.000016921 -0.000038594 10 1 0.000018318 -0.000007534 0.000020885 11 1 0.000068386 0.000081331 0.000094448 12 1 -0.000070588 0.000003413 -0.000086508 13 1 -0.000003572 -0.000009585 -0.000026780 14 1 0.000029447 0.000046246 0.000036194 15 1 -0.000021387 -0.000021813 -0.000034556 16 1 -0.000026973 0.000006224 0.000021945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328211 RMS 0.000090398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116123 RMS 0.000039556 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21562 0.00307 0.00952 0.01754 0.02060 Eigenvalues --- 0.02202 0.03062 0.03755 0.04087 0.04466 Eigenvalues --- 0.05000 0.05496 0.05731 0.06009 0.06203 Eigenvalues --- 0.06381 0.06851 0.07236 0.07337 0.07699 Eigenvalues --- 0.08510 0.09417 0.10581 0.12423 0.12666 Eigenvalues --- 0.15212 0.18146 0.22559 0.30324 0.36077 Eigenvalues --- 0.38083 0.38265 0.38284 0.38561 0.38725 Eigenvalues --- 0.38731 0.38891 0.38927 0.39531 0.41849 Eigenvalues --- 0.45605 0.488121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R1 1 0.57076 -0.55802 0.23428 -0.23270 0.22194 R4 D23 D22 D7 D4 1 -0.22097 0.11601 0.11188 -0.09619 -0.09436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06383 0.22194 0.00000 -0.21562 2 R2 0.00342 -0.00303 -0.00001 0.00307 3 R3 0.00412 -0.00172 0.00006 0.00952 4 R4 -0.06381 -0.22097 0.00001 0.01754 5 R5 0.00000 -0.00019 0.00001 0.02060 6 R6 0.57156 0.57076 -0.00002 0.02202 7 R7 -0.00342 0.00270 -0.00004 0.03062 8 R8 -0.00412 0.00194 -0.00002 0.03755 9 R9 -0.06375 -0.23270 -0.00003 0.04087 10 R10 -0.00412 0.00167 0.00001 0.04466 11 R11 -0.00342 0.00231 -0.00002 0.05000 12 R12 0.06375 0.23428 -0.00002 0.05496 13 R13 0.00000 0.00231 0.00000 0.05731 14 R14 0.00342 -0.00285 -0.00002 0.06009 15 R15 0.00412 -0.00189 -0.00004 0.06203 16 R16 -0.57148 -0.55802 -0.00001 0.06381 17 A1 -0.02761 -0.03317 0.00000 0.06851 18 A2 -0.05282 -0.03514 -0.00003 0.07236 19 A3 -0.01100 0.00274 0.00001 0.07337 20 A4 -0.00006 0.00464 0.00000 0.07699 21 A5 -0.00964 -0.00923 -0.00005 0.08510 22 A6 0.00971 0.00342 -0.00003 0.09417 23 A7 -0.10678 -0.08633 -0.00009 0.10581 24 A8 0.02759 0.03609 -0.00009 0.12423 25 A9 0.05280 0.03718 0.00016 0.12666 26 A10 -0.01680 -0.03862 0.00013 0.15212 27 A11 -0.05382 -0.00279 0.00005 0.18146 28 A12 0.01102 -0.00805 0.00017 0.22559 29 A13 -0.10670 -0.09394 -0.00003 0.30324 30 A14 -0.05370 -0.01657 0.00003 0.36077 31 A15 -0.01696 -0.03071 0.00000 0.38083 32 A16 0.05270 0.03973 -0.00001 0.38265 33 A17 0.02762 0.04011 0.00000 0.38284 34 A18 0.01101 -0.00744 0.00002 0.38561 35 A19 0.00008 -0.00197 -0.00001 0.38725 36 A20 0.00970 0.00062 0.00000 0.38731 37 A21 -0.00976 0.00253 0.00001 0.38891 38 A22 -0.02759 -0.03513 0.00001 0.38927 39 A23 -0.05278 -0.03087 -0.00011 0.39531 40 A24 -0.01104 0.00363 0.00005 0.41849 41 A25 0.10670 0.08749 -0.00002 0.45605 42 A26 0.01687 0.03274 -0.00011 0.48812 43 A27 0.05383 0.00745 0.000001000.00000 44 A28 0.10662 0.09378 0.000001000.00000 45 A29 0.01701 0.03383 0.000001000.00000 46 A30 0.05375 -0.00675 0.000001000.00000 47 D1 0.02074 0.04280 0.000001000.00000 48 D2 0.02275 0.03985 0.000001000.00000 49 D3 -0.17074 -0.09142 0.000001000.00000 50 D4 -0.16874 -0.09436 0.000001000.00000 51 D5 -0.05377 -0.04979 0.000001000.00000 52 D6 0.02085 0.03574 0.000001000.00000 53 D7 -0.17064 -0.09619 0.000001000.00000 54 D8 -0.05184 -0.04428 0.000001000.00000 55 D9 0.02277 0.04125 0.000001000.00000 56 D10 -0.16871 -0.09068 0.000001000.00000 57 D11 0.00010 0.00637 0.000001000.00000 58 D12 -0.00705 0.00567 0.000001000.00000 59 D13 -0.00607 -0.01095 0.000001000.00000 60 D14 0.00616 0.01837 0.000001000.00000 61 D15 -0.00099 0.01768 0.000001000.00000 62 D16 -0.00001 0.00106 0.000001000.00000 63 D17 0.00716 0.00098 0.000001000.00000 64 D18 0.00002 0.00029 0.000001000.00000 65 D19 0.00100 -0.01633 0.000001000.00000 66 D20 0.05386 0.04406 0.000001000.00000 67 D21 0.05192 0.04819 0.000001000.00000 68 D22 0.17073 0.11188 0.000001000.00000 69 D23 0.16879 0.11601 0.000001000.00000 70 D24 -0.02076 -0.03518 0.000001000.00000 71 D25 -0.02270 -0.03105 0.000001000.00000 72 D26 -0.02069 -0.03320 0.000001000.00000 73 D27 0.17078 0.09417 0.000001000.00000 74 D28 -0.02268 -0.03694 0.000001000.00000 75 D29 0.16879 0.09043 0.000001000.00000 76 D30 -0.05396 -0.03745 0.000001000.00000 77 D31 -0.05195 -0.04039 0.000001000.00000 78 D32 0.00000 -0.00418 0.000001000.00000 79 D33 -0.00615 -0.01545 0.000001000.00000 80 D34 -0.00711 -0.00480 0.000001000.00000 81 D35 0.00614 0.00635 0.000001000.00000 82 D36 0.00000 -0.00491 0.000001000.00000 83 D37 -0.00097 0.00574 0.000001000.00000 84 D38 0.00714 -0.00482 0.000001000.00000 85 D39 0.00099 -0.01609 0.000001000.00000 86 D40 0.00003 -0.00544 0.000001000.00000 87 D41 0.05398 0.05132 0.000001000.00000 88 D42 0.05199 0.04757 0.000001000.00000 RFO step: Lambda0=7.246772626D-12 Lambda=-1.34239347D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075436 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00010 0.00000 -0.00027 -0.00027 2.61058 R2 2.03000 -0.00001 0.00000 0.00003 0.00003 2.03003 R3 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02945 R4 2.61068 -0.00007 0.00000 -0.00020 -0.00020 2.61048 R5 2.03412 -0.00005 0.00000 -0.00008 -0.00008 2.03404 R6 4.04333 0.00011 0.00000 0.00116 0.00116 4.04449 R7 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R8 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02942 R9 2.61044 -0.00001 0.00000 0.00008 0.00008 2.61053 R10 2.02941 0.00000 0.00000 0.00004 0.00004 2.02944 R11 2.02999 0.00001 0.00000 0.00000 0.00000 2.02999 R12 2.61057 -0.00003 0.00000 0.00000 0.00000 2.61057 R13 2.03413 -0.00007 0.00000 -0.00011 -0.00011 2.03402 R14 2.03002 0.00000 0.00000 -0.00002 -0.00002 2.03000 R15 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R16 4.04308 0.00009 0.00000 0.00088 0.00088 4.04396 A1 2.07518 -0.00004 0.00000 -0.00066 -0.00066 2.07452 A2 2.08747 0.00002 0.00000 0.00066 0.00066 2.08813 A3 2.00160 0.00000 0.00000 -0.00009 -0.00009 2.00151 A4 2.12365 0.00012 0.00000 0.00029 0.00029 2.12394 A5 2.05012 -0.00007 0.00000 -0.00029 -0.00029 2.04983 A6 2.05007 -0.00005 0.00000 -0.00008 -0.00008 2.04999 A7 1.80451 -0.00001 0.00000 -0.00023 -0.00023 1.80428 A8 2.07467 0.00000 0.00000 -0.00046 -0.00046 2.07422 A9 2.08787 0.00000 0.00000 0.00061 0.00061 2.08848 A10 1.59538 -0.00001 0.00000 0.00014 0.00014 1.59552 A11 1.76344 0.00004 0.00000 -0.00007 -0.00007 1.76337 A12 2.00176 0.00000 0.00000 -0.00010 -0.00010 2.00166 A13 1.80407 0.00000 0.00000 -0.00001 -0.00001 1.80406 A14 1.76368 0.00005 0.00000 0.00070 0.00070 1.76438 A15 1.59511 -0.00002 0.00000 -0.00061 -0.00061 1.59450 A16 2.08871 -0.00003 0.00000 -0.00074 -0.00074 2.08796 A17 2.07390 0.00002 0.00000 0.00075 0.00075 2.07465 A18 2.00188 -0.00001 0.00000 -0.00002 -0.00002 2.00187 A19 2.12283 0.00008 0.00000 0.00063 0.00063 2.12347 A20 2.05111 -0.00008 0.00000 -0.00075 -0.00075 2.05037 A21 2.05065 -0.00002 0.00000 -0.00008 -0.00008 2.05057 A22 2.07408 -0.00002 0.00000 0.00023 0.00023 2.07431 A23 2.08843 0.00001 0.00000 -0.00007 -0.00007 2.08836 A24 2.00176 0.00000 0.00000 0.00002 0.00002 2.00179 A25 1.80472 -0.00001 0.00000 -0.00038 -0.00038 1.80434 A26 1.59463 0.00003 0.00000 0.00028 0.00028 1.59491 A27 1.76408 0.00002 0.00000 0.00022 0.00022 1.76430 A28 1.80393 0.00001 0.00000 0.00027 0.00027 1.80419 A29 1.59507 0.00001 0.00000 0.00021 0.00021 1.59527 A30 1.76433 -0.00001 0.00000 -0.00082 -0.00082 1.76351 D1 0.60217 0.00002 0.00000 -0.00064 -0.00064 0.60153 D2 -2.91203 -0.00001 0.00000 -0.00088 -0.00088 -2.91290 D3 -3.07056 -0.00001 0.00000 -0.00085 -0.00085 -3.07141 D4 -0.30157 -0.00005 0.00000 -0.00109 -0.00109 -0.30266 D5 1.12994 -0.00002 0.00000 0.00095 0.00095 1.13090 D6 -0.60165 0.00000 0.00000 0.00107 0.00107 -0.60058 D7 3.07092 0.00002 0.00000 0.00100 0.00100 3.07192 D8 -1.63905 0.00001 0.00000 0.00123 0.00123 -1.63782 D9 2.91254 0.00003 0.00000 0.00135 0.00135 2.91389 D10 0.30192 0.00005 0.00000 0.00128 0.00128 0.30320 D11 -0.00026 0.00001 0.00000 -0.00090 -0.00090 -0.00116 D12 2.17081 0.00000 0.00000 -0.00143 -0.00143 2.16938 D13 -2.09639 -0.00001 0.00000 -0.00150 -0.00150 -2.09789 D14 2.09682 0.00000 0.00000 -0.00138 -0.00138 2.09544 D15 -2.01530 -0.00001 0.00000 -0.00191 -0.00191 -2.01720 D16 0.00069 -0.00001 0.00000 -0.00198 -0.00198 -0.00129 D17 -2.17048 0.00000 0.00000 -0.00145 -0.00145 -2.17193 D18 0.00060 -0.00001 0.00000 -0.00198 -0.00198 -0.00139 D19 2.01658 -0.00002 0.00000 -0.00206 -0.00206 2.01453 D20 -1.13140 0.00007 0.00000 0.00113 0.00113 -1.13028 D21 1.64000 -0.00002 0.00000 0.00051 0.00051 1.64051 D22 -3.07277 0.00003 0.00000 0.00062 0.00062 -3.07215 D23 -0.30136 -0.00006 0.00000 0.00000 0.00000 -0.30136 D24 0.59936 0.00006 0.00000 0.00065 0.00065 0.60000 D25 -2.91242 -0.00003 0.00000 0.00003 0.00003 -2.91239 D26 -0.59812 -0.00009 0.00000 -0.00112 -0.00112 -0.59924 D27 3.07451 -0.00007 0.00000 -0.00151 -0.00151 3.07300 D28 2.91357 0.00002 0.00000 -0.00037 -0.00037 2.91320 D29 0.30301 0.00003 0.00000 -0.00076 -0.00076 0.30225 D30 -1.12882 0.00002 0.00000 -0.00053 -0.00053 -1.12935 D31 1.64016 -0.00002 0.00000 -0.00076 -0.00076 1.63940 D32 -0.00218 0.00000 0.00000 0.00015 0.00015 -0.00203 D33 2.09409 -0.00001 0.00000 0.00050 0.00050 2.09458 D34 -2.17317 -0.00001 0.00000 0.00047 0.00047 -2.17270 D35 -2.09960 0.00004 0.00000 0.00082 0.00082 -2.09878 D36 -0.00333 0.00002 0.00000 0.00116 0.00116 -0.00217 D37 2.01260 0.00002 0.00000 0.00113 0.00113 2.01373 D38 2.16795 0.00003 0.00000 0.00082 0.00082 2.16877 D39 -2.01897 0.00001 0.00000 0.00116 0.00116 -2.01780 D40 -0.00303 0.00001 0.00000 0.00113 0.00113 -0.00190 D41 1.13256 -0.00007 0.00000 -0.00064 -0.00064 1.13192 D42 -1.63894 0.00003 0.00000 0.00011 0.00011 -1.63883 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-6.712502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710251 -0.231893 -1.098600 2 6 0 2.132559 -0.625859 0.092824 3 6 0 1.000609 -0.009115 0.589411 4 6 0 -0.497516 -0.478302 -0.865290 5 6 0 0.187619 -1.233865 -1.796992 6 6 0 1.211839 -0.698129 -2.553545 7 1 0 2.685449 0.807703 -1.368097 8 1 0 3.551121 -0.775738 -1.486560 9 1 0 1.148832 0.330441 -2.856928 10 1 0 1.764726 -1.330265 -3.222906 11 1 0 0.159002 -2.304148 -1.686441 12 1 0 2.352718 -1.618277 0.446670 13 1 0 0.869417 1.044169 0.423877 14 1 0 0.541384 -0.382971 1.485320 15 1 0 -1.244488 -0.943731 -0.249866 16 1 0 -0.666090 0.563610 -1.065199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381459 0.000000 3 C 2.412860 1.381407 0.000000 4 C 3.225666 2.803043 2.140250 0.000000 5 C 2.802744 2.779185 2.802836 1.381432 0.000000 6 C 2.139972 2.802895 3.224521 2.412556 1.381454 7 H 1.074245 2.120160 2.708822 3.469566 3.254398 8 H 1.073937 2.128200 3.376756 4.106812 3.408724 9 H 2.417843 3.253193 3.466197 2.707609 2.120012 10 H 2.571597 3.409626 4.106467 3.376674 2.128330 11 H 3.338963 3.142827 3.339907 2.106897 1.076357 12 H 2.106597 1.076369 2.106651 3.338356 3.141568 13 H 2.708310 2.119933 1.074253 2.418342 3.253698 14 H 3.376901 2.128351 1.073922 2.571725 3.409214 15 H 4.106949 3.409242 2.572616 1.073936 2.128076 16 H 3.468951 3.253965 2.417361 1.074226 2.120202 6 7 8 9 10 6 C 0.000000 7 H 2.417507 0.000000 8 H 2.572299 1.808509 0.000000 9 H 1.074229 2.192165 2.978679 0.000000 10 H 1.073929 2.976399 2.552176 1.808649 0.000000 11 H 2.107044 4.020932 3.725918 3.048092 2.426422 12 H 3.339098 3.047863 2.425576 4.020025 3.727529 13 H 3.466684 2.562237 3.762096 3.369148 4.442807 14 H 4.106248 3.762541 4.247924 4.442192 4.955938 15 H 3.376508 4.445489 4.955351 3.761418 4.247793 16 H 2.708095 3.374039 4.444802 2.560976 3.761824 11 12 13 14 15 11 H 0.000000 12 H 3.135757 0.000000 13 H 4.021114 3.047839 0.000000 14 H 3.727895 2.426047 1.808590 0.000000 15 H 2.425750 3.725597 2.978972 2.552383 0.000000 16 H 3.048073 4.019898 2.192274 2.976433 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.072230 1.204795 0.177535 2 6 0 1.389709 -0.002613 -0.413907 3 6 0 1.067824 -1.208060 0.179027 4 6 0 -1.072423 -1.204642 0.177773 5 6 0 -1.389472 0.002598 -0.414177 6 6 0 -1.067739 1.207909 0.179227 7 1 0 1.099089 1.280386 1.248781 8 1 0 1.279675 2.121524 -0.341999 9 1 0 -1.093075 1.281249 1.250650 10 1 0 -1.272494 2.126357 -0.338316 11 1 0 -1.568367 0.003470 -1.475564 12 1 0 1.567382 -0.003517 -1.475510 13 1 0 1.093637 -1.281844 1.250433 14 1 0 1.272195 -2.126392 -0.338861 15 1 0 -1.280182 -2.121428 -0.341534 16 1 0 -1.098636 -1.279721 1.249051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349907 3.7587222 2.3802691 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 228.8324019972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802029 A.U. after 13 cycles Convg = 0.5099D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033029 0.000040411 -0.000038495 2 6 0.000047295 0.000005436 0.000100381 3 6 0.000041909 0.000000574 0.000011892 4 6 0.000071871 -0.000090586 0.000020231 5 6 -0.000214223 0.000142833 -0.000205454 6 6 0.000081744 -0.000103078 0.000080159 7 1 -0.000010632 0.000004932 0.000006809 8 1 0.000003090 -0.000003767 0.000018173 9 1 -0.000003417 0.000002823 -0.000008425 10 1 -0.000026847 -0.000005262 -0.000018049 11 1 0.000087775 0.000020402 0.000063238 12 1 -0.000038524 -0.000018021 -0.000020175 13 1 -0.000032398 -0.000005567 -0.000015889 14 1 0.000041047 -0.000007756 0.000019283 15 1 -0.000008949 0.000023913 0.000004752 16 1 -0.000006711 -0.000007285 -0.000018432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214223 RMS 0.000062093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053219 RMS 0.000021837 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21567 0.00280 0.00670 0.01742 0.02062 Eigenvalues --- 0.02135 0.03027 0.03830 0.04303 0.04645 Eigenvalues --- 0.05044 0.05422 0.05734 0.06028 0.06169 Eigenvalues --- 0.06393 0.06847 0.07241 0.07322 0.07697 Eigenvalues --- 0.08599 0.09487 0.10392 0.11928 0.12498 Eigenvalues --- 0.14833 0.18066 0.22192 0.30328 0.36063 Eigenvalues --- 0.38083 0.38266 0.38284 0.38560 0.38726 Eigenvalues --- 0.38731 0.38889 0.38928 0.39437 0.41867 Eigenvalues --- 0.45626 0.486791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 R12 R9 R1 1 0.57671 -0.55245 0.23388 -0.23278 0.22201 R4 D23 D22 D4 D3 1 -0.22124 0.11732 0.11350 -0.09963 -0.09430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06380 0.22201 0.00004 -0.21567 2 R2 0.00342 -0.00290 -0.00001 0.00280 3 R3 0.00412 -0.00180 0.00004 0.00670 4 R4 -0.06379 -0.22124 0.00001 0.01742 5 R5 0.00000 -0.00006 -0.00003 0.02062 6 R6 0.57156 0.57671 -0.00003 0.02135 7 R7 -0.00342 0.00274 -0.00001 0.03027 8 R8 -0.00412 0.00187 0.00001 0.03830 9 R9 -0.06377 -0.23278 0.00001 0.04303 10 R10 -0.00412 0.00169 0.00004 0.04645 11 R11 -0.00342 0.00223 0.00003 0.05044 12 R12 0.06378 0.23388 -0.00003 0.05422 13 R13 0.00000 0.00236 -0.00001 0.05734 14 R14 0.00342 -0.00292 0.00002 0.06028 15 R15 0.00412 -0.00195 0.00000 0.06169 16 R16 -0.57150 -0.55245 0.00001 0.06393 17 A1 -0.02762 -0.03445 0.00002 0.06847 18 A2 -0.05281 -0.03385 -0.00001 0.07241 19 A3 -0.01103 0.00229 -0.00001 0.07322 20 A4 -0.00008 0.00543 0.00000 0.07697 21 A5 -0.00964 -0.00996 0.00002 0.08599 22 A6 0.00972 0.00263 0.00005 0.09487 23 A7 -0.10676 -0.08632 -0.00002 0.10392 24 A8 0.02760 0.03546 -0.00005 0.11928 25 A9 0.05278 0.03806 -0.00002 0.12498 26 A10 -0.01684 -0.04078 0.00013 0.14833 27 A11 -0.05377 -0.00102 -0.00004 0.18066 28 A12 0.01102 -0.00822 0.00004 0.22192 29 A13 -0.10670 -0.09428 0.00001 0.30328 30 A14 -0.05378 -0.01595 -0.00001 0.36063 31 A15 -0.01689 -0.03164 0.00000 0.38083 32 A16 0.05275 0.03824 0.00001 0.38266 33 A17 0.02758 0.04157 0.00000 0.38284 34 A18 0.01100 -0.00697 0.00000 0.38560 35 A19 0.00009 0.00024 0.00001 0.38726 36 A20 0.00967 -0.00109 0.00000 0.38731 37 A21 -0.00975 0.00198 0.00001 0.38889 38 A22 -0.02759 -0.03334 0.00000 0.38928 39 A23 -0.05275 -0.03050 -0.00001 0.39437 40 A24 -0.01100 0.00369 -0.00004 0.41867 41 A25 0.10667 0.08769 0.00003 0.45626 42 A26 0.01692 0.03067 -0.00006 0.48679 43 A27 0.05379 0.00985 0.000001000.00000 44 A28 0.10670 0.09342 0.000001000.00000 45 A29 0.01691 0.03314 0.000001000.00000 46 A30 0.05377 -0.00992 0.000001000.00000 47 D1 0.02073 0.04090 0.000001000.00000 48 D2 0.02272 0.03557 0.000001000.00000 49 D3 -0.17075 -0.09430 0.000001000.00000 50 D4 -0.16876 -0.09963 0.000001000.00000 51 D5 -0.05378 -0.04940 0.000001000.00000 52 D6 0.02081 0.03884 0.000001000.00000 53 D7 -0.17068 -0.09324 0.000001000.00000 54 D8 -0.05184 -0.04151 0.000001000.00000 55 D9 0.02275 0.04673 0.000001000.00000 56 D10 -0.16874 -0.08536 0.000001000.00000 57 D11 0.00010 0.00408 0.000001000.00000 58 D12 -0.00708 0.00182 0.000001000.00000 59 D13 -0.00610 -0.01447 0.000001000.00000 60 D14 0.00617 0.01483 0.000001000.00000 61 D15 -0.00101 0.01257 0.000001000.00000 62 D16 -0.00002 -0.00372 0.000001000.00000 63 D17 0.00716 -0.00301 0.000001000.00000 64 D18 -0.00002 -0.00528 0.000001000.00000 65 D19 0.00097 -0.02157 0.000001000.00000 66 D20 0.05386 0.04558 0.000001000.00000 67 D21 0.05192 0.04941 0.000001000.00000 68 D22 0.17069 0.11350 0.000001000.00000 69 D23 0.16874 0.11732 0.000001000.00000 70 D24 -0.02079 -0.03458 0.000001000.00000 71 D25 -0.02274 -0.03076 0.000001000.00000 72 D26 -0.02074 -0.03300 0.000001000.00000 73 D27 0.17076 0.08992 0.000001000.00000 74 D28 -0.02272 -0.03620 0.000001000.00000 75 D29 0.16878 0.08671 0.000001000.00000 76 D30 -0.05392 -0.03651 0.000001000.00000 77 D31 -0.05192 -0.04183 0.000001000.00000 78 D32 -0.00006 -0.00502 0.000001000.00000 79 D33 -0.00616 -0.01463 0.000001000.00000 80 D34 -0.00713 -0.00449 0.000001000.00000 81 D35 0.00611 0.00743 0.000001000.00000 82 D36 0.00001 -0.00218 0.000001000.00000 83 D37 -0.00096 0.00797 0.000001000.00000 84 D38 0.00709 -0.00311 0.000001000.00000 85 D39 0.00099 -0.01272 0.000001000.00000 86 D40 0.00002 -0.00258 0.000001000.00000 87 D41 0.05390 0.05111 0.000001000.00000 88 D42 0.05192 0.04791 0.000001000.00000 RFO step: Lambda0=6.281718562D-09 Lambda=-6.10512491D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056317 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.00002 0.00000 0.00017 0.00017 2.61075 R2 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.61048 -0.00004 0.00000 0.00007 0.00007 2.61055 R5 2.03404 0.00000 0.00000 0.00005 0.00005 2.03409 R6 4.04449 0.00005 0.00000 -0.00014 -0.00014 4.04435 R7 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R8 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R9 2.61053 -0.00004 0.00000 -0.00005 -0.00005 2.61048 R10 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R11 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R12 2.61057 -0.00004 0.00000 -0.00007 -0.00007 2.61049 R13 2.03402 -0.00002 0.00000 0.00004 0.00004 2.03406 R14 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R15 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R16 4.04396 0.00002 0.00000 0.00011 0.00011 4.04407 A1 2.07452 0.00001 0.00000 -0.00019 -0.00019 2.07433 A2 2.08813 -0.00003 0.00000 0.00003 0.00003 2.08816 A3 2.00151 0.00001 0.00000 0.00017 0.00017 2.00168 A4 2.12394 -0.00001 0.00000 -0.00065 -0.00065 2.12329 A5 2.04983 0.00001 0.00000 0.00029 0.00029 2.05013 A6 2.04999 -0.00001 0.00000 0.00008 0.00008 2.05007 A7 1.80428 -0.00001 0.00000 0.00007 0.00007 1.80435 A8 2.07422 0.00003 0.00000 -0.00014 -0.00014 2.07407 A9 2.08848 -0.00003 0.00000 -0.00001 -0.00001 2.08847 A10 1.59552 -0.00003 0.00000 -0.00044 -0.00044 1.59508 A11 1.76337 0.00004 0.00000 0.00045 0.00045 1.76382 A12 2.00166 0.00000 0.00000 0.00010 0.00010 2.00176 A13 1.80406 0.00002 0.00000 0.00022 0.00022 1.80428 A14 1.76438 -0.00002 0.00000 -0.00033 -0.00032 1.76405 A15 1.59450 0.00001 0.00000 0.00051 0.00051 1.59502 A16 2.08796 0.00002 0.00000 -0.00007 -0.00007 2.08790 A17 2.07465 -0.00002 0.00000 0.00004 0.00004 2.07469 A18 2.00187 0.00000 0.00000 -0.00017 -0.00017 2.00169 A19 2.12347 0.00004 0.00000 0.00056 0.00056 2.12403 A20 2.05037 -0.00001 0.00000 -0.00023 -0.00023 2.05014 A21 2.05057 -0.00004 0.00000 -0.00076 -0.00076 2.04981 A22 2.07431 -0.00001 0.00000 0.00042 0.00042 2.07473 A23 2.08836 0.00000 0.00000 -0.00048 -0.00048 2.08788 A24 2.00179 0.00000 0.00000 -0.00005 -0.00005 2.00174 A25 1.80434 0.00003 0.00000 0.00039 0.00039 1.80472 A26 1.59491 -0.00001 0.00000 -0.00031 -0.00031 1.59460 A27 1.76430 0.00000 0.00000 -0.00013 -0.00013 1.76418 A28 1.80419 -0.00001 0.00000 -0.00020 -0.00020 1.80399 A29 1.59527 0.00000 0.00000 -0.00016 -0.00016 1.59511 A30 1.76351 0.00003 0.00000 0.00062 0.00062 1.76413 D1 0.60153 0.00002 0.00000 -0.00050 -0.00050 0.60104 D2 -2.91290 -0.00001 0.00000 -0.00132 -0.00132 -2.91422 D3 -3.07141 0.00000 0.00000 -0.00042 -0.00042 -3.07183 D4 -0.30266 -0.00002 0.00000 -0.00124 -0.00124 -0.30390 D5 1.13090 -0.00003 0.00000 0.00018 0.00018 1.13108 D6 -0.60058 0.00001 0.00000 0.00071 0.00071 -0.59987 D7 3.07192 0.00000 0.00000 0.00079 0.00079 3.07271 D8 -1.63782 -0.00001 0.00000 0.00096 0.00096 -1.63686 D9 2.91389 0.00002 0.00000 0.00149 0.00149 2.91538 D10 0.30320 0.00002 0.00000 0.00157 0.00157 0.30477 D11 -0.00116 -0.00002 0.00000 -0.00077 -0.00077 -0.00193 D12 2.16938 0.00000 0.00000 -0.00089 -0.00089 2.16849 D13 -2.09789 -0.00001 0.00000 -0.00099 -0.00099 -2.09888 D14 2.09544 -0.00001 0.00000 -0.00103 -0.00103 2.09441 D15 -2.01720 0.00001 0.00000 -0.00116 -0.00116 -2.01836 D16 -0.00129 0.00001 0.00000 -0.00126 -0.00126 -0.00254 D17 -2.17193 0.00000 0.00000 -0.00098 -0.00098 -2.17291 D18 -0.00139 0.00002 0.00000 -0.00110 -0.00110 -0.00249 D19 2.01453 0.00001 0.00000 -0.00120 -0.00120 2.01333 D20 -1.13028 0.00003 0.00000 0.00060 0.00060 -1.12968 D21 1.64051 -0.00004 0.00000 -0.00085 -0.00085 1.63966 D22 -3.07215 0.00003 0.00000 0.00088 0.00088 -3.07127 D23 -0.30136 -0.00004 0.00000 -0.00057 -0.00057 -0.30193 D24 0.60000 0.00005 0.00000 0.00135 0.00135 0.60135 D25 -2.91239 -0.00002 0.00000 -0.00010 -0.00010 -2.91249 D26 -0.59924 -0.00004 0.00000 -0.00059 -0.00059 -0.59983 D27 3.07300 -0.00001 0.00000 -0.00036 -0.00036 3.07264 D28 2.91320 0.00002 0.00000 0.00075 0.00075 2.91395 D29 0.30225 0.00005 0.00000 0.00098 0.00098 0.30323 D30 -1.12935 0.00001 0.00000 -0.00029 -0.00029 -1.12964 D31 1.63940 -0.00002 0.00000 -0.00111 -0.00111 1.63828 D32 -0.00203 0.00002 0.00000 0.00073 0.00073 -0.00130 D33 2.09458 0.00001 0.00000 0.00109 0.00109 2.09567 D34 -2.17270 0.00001 0.00000 0.00108 0.00108 -2.17162 D35 -2.09878 0.00002 0.00000 0.00096 0.00096 -2.09783 D36 -0.00217 0.00000 0.00000 0.00132 0.00132 -0.00086 D37 2.01373 0.00001 0.00000 0.00130 0.00130 2.01504 D38 2.16877 0.00001 0.00000 0.00087 0.00087 2.16964 D39 -2.01780 0.00000 0.00000 0.00123 0.00123 -2.01658 D40 -0.00190 0.00000 0.00000 0.00121 0.00121 -0.00068 D41 1.13192 -0.00005 0.00000 -0.00076 -0.00076 1.13116 D42 -1.63883 0.00001 0.00000 0.00058 0.00058 -1.63825 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-3.021138D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5088 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5088 1.3161 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1403 1.553 3.2261 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5088 1.3161 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3161 1.5088 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2261 1.553 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8612 121.826 109.9722 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6408 121.8648 109.977 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6781 116.3089 107.7166 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.693 124.8141 124.8142 -DE/DX = 0.0 ! ! A5 A(1,2,12) 117.4468 119.6748 115.5032 -DE/DX = 0.0 ! ! A6 A(3,2,12) 117.456 115.5031 119.6747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3775 100.0 64.1165 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.8438 109.9721 121.8261 -DE/DX = 0.0 ! ! A9 A(2,3,14) 119.6608 109.9771 121.8648 -DE/DX = 0.0 ! ! A10 A(4,3,13) 91.4167 115.0499 108.8359 -DE/DX = 0.0 ! ! A11 A(4,3,14) 101.0337 113.8816 98.0668 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6867 107.7167 116.3089 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.365 100.0 64.1176 -DE/DX = 0.0 ! ! A14 A(3,4,15) 101.0914 113.8815 98.0663 -DE/DX = 0.0 ! ! A15 A(3,4,16) 91.3583 115.05 108.8335 -DE/DX = 0.0 ! ! A16 A(5,4,15) 119.6315 109.977 121.8648 -DE/DX = 0.0 ! ! A17 A(5,4,16) 118.8689 109.9722 121.826 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6985 107.7166 116.3089 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6657 124.8142 124.8141 -DE/DX = 0.0 ! ! A20 A(4,5,11) 117.4773 115.5032 119.6748 -DE/DX = 0.0 ! ! A21 A(6,5,11) 117.489 119.6747 115.5031 -DE/DX = 0.0 ! ! A22 A(5,6,9) 118.8491 121.8261 109.9721 -DE/DX = 0.0 ! ! A23 A(5,6,10) 119.6543 121.8648 109.9771 -DE/DX = 0.0 ! ! A24 A(9,6,10) 114.694 116.3089 107.7167 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3809 64.1176 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3816 108.8335 115.05 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0872 98.0663 113.8815 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3727 64.1165 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,9) 91.4023 108.8359 115.0499 -DE/DX = 0.0 ! ! A30 A(1,6,10) 101.0417 98.0668 113.8816 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 34.4654 1.0872 6.7702 -DE/DX = 0.0 ! ! D2 D(7,1,2,12) -166.897 -179.9849 -174.2619 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -175.9787 -179.0979 125.2351 -DE/DX = 0.0 ! ! D4 D(8,1,2,12) -17.3411 -0.17 -55.797 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7957 114.6626 95.8732 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -34.4107 -6.7725 -1.0885 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 176.0079 -125.2375 179.0989 -DE/DX = 0.0 ! ! D8 D(12,2,3,4) -93.84 -64.3054 -83.0548 -DE/DX = 0.0 ! ! D9 D(12,2,3,13) 166.9536 174.2596 179.9836 -DE/DX = 0.0 ! ! D10 D(12,2,3,14) 17.3721 55.7946 0.171 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0665 0.0002 0.0003 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 124.2964 117.2238 121.5929 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -120.2002 -117.7265 -116.9877 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 120.06 117.7267 116.9872 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5771 -125.0497 -121.4203 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0737 0.0 -0.0008 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -124.4423 -117.2236 -121.5923 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0794 0.0001 0.0003 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.424 125.0497 121.4198 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7601 -114.665 -95.8721 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 93.9946 64.3029 83.0558 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -176.0214 125.2351 -179.0979 -DE/DX = 0.0 ! ! D23 D(15,4,5,11) -17.2667 -55.797 -0.17 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 34.3777 6.7702 1.0872 -DE/DX = 0.0 ! ! D25 D(16,4,5,11) -166.8676 -174.2619 -179.9849 -DE/DX = 0.0 ! ! D26 D(4,5,6,9) -34.3338 -1.0885 -6.7725 -DE/DX = 0.0 ! ! D27 D(4,5,6,10) 176.0699 179.0989 -125.2375 -DE/DX = 0.0 ! ! D28 D(11,5,6,9) 166.9138 179.9836 174.2596 -DE/DX = 0.0 ! ! D29 D(11,5,6,10) 17.3176 0.171 55.7946 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7071 -95.8721 -114.665 -DE/DX = 0.0 ! ! D31 D(6,1,2,12) 93.9305 83.0558 64.3029 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.1164 0.0003 0.0002 -DE/DX = 0.0 ! ! D33 D(2,1,6,9) 120.0107 116.9872 117.7267 -DE/DX = 0.0 ! ! D34 D(2,1,6,10) -124.4865 -121.5923 -117.2236 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -120.2514 -116.9877 -117.7265 -DE/DX = 0.0 ! ! D36 D(7,1,6,9) -0.1243 -0.0008 0.0 -DE/DX = 0.0 ! ! D37 D(7,1,6,10) 115.3785 121.4198 125.0497 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) 124.2613 121.5929 117.2238 -DE/DX = 0.0 ! ! D39 D(8,1,6,9) -115.6116 -121.4203 -125.0497 -DE/DX = 0.0 ! ! D40 D(8,1,6,10) -0.1088 0.0003 0.0001 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.8543 95.8732 114.6626 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -93.898 -83.0548 -64.3054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710251 -0.231893 -1.098600 2 6 0 2.132559 -0.625859 0.092824 3 6 0 1.000609 -0.009115 0.589411 4 6 0 -0.497516 -0.478302 -0.865290 5 6 0 0.187619 -1.233865 -1.796992 6 6 0 1.211839 -0.698129 -2.553545 7 1 0 2.685449 0.807703 -1.368097 8 1 0 3.551121 -0.775738 -1.486560 9 1 0 1.148832 0.330441 -2.856928 10 1 0 1.764726 -1.330265 -3.222906 11 1 0 0.159002 -2.304148 -1.686441 12 1 0 2.352718 -1.618277 0.446670 13 1 0 0.869417 1.044169 0.423877 14 1 0 0.541384 -0.382971 1.485320 15 1 0 -1.244488 -0.943731 -0.249866 16 1 0 -0.666090 0.563610 -1.065199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381459 0.000000 3 C 2.412860 1.381407 0.000000 4 C 3.225666 2.803043 2.140250 0.000000 5 C 2.802744 2.779185 2.802836 1.381432 0.000000 6 C 2.139972 2.802895 3.224521 2.412556 1.381454 7 H 1.074245 2.120160 2.708822 3.469566 3.254398 8 H 1.073937 2.128200 3.376756 4.106812 3.408724 9 H 2.417843 3.253193 3.466197 2.707609 2.120012 10 H 2.571597 3.409626 4.106467 3.376674 2.128330 11 H 3.338963 3.142827 3.339907 2.106897 1.076357 12 H 2.106597 1.076369 2.106651 3.338356 3.141568 13 H 2.708310 2.119933 1.074253 2.418342 3.253698 14 H 3.376901 2.128351 1.073922 2.571725 3.409214 15 H 4.106949 3.409242 2.572616 1.073936 2.128076 16 H 3.468951 3.253965 2.417361 1.074226 2.120202 6 7 8 9 10 6 C 0.000000 7 H 2.417507 0.000000 8 H 2.572299 1.808509 0.000000 9 H 1.074229 2.192165 2.978679 0.000000 10 H 1.073929 2.976399 2.552176 1.808649 0.000000 11 H 2.107044 4.020932 3.725918 3.048092 2.426422 12 H 3.339098 3.047863 2.425576 4.020025 3.727529 13 H 3.466684 2.562237 3.762096 3.369148 4.442807 14 H 4.106248 3.762541 4.247924 4.442192 4.955938 15 H 3.376508 4.445489 4.955351 3.761418 4.247793 16 H 2.708095 3.374039 4.444802 2.560976 3.761824 11 12 13 14 15 11 H 0.000000 12 H 3.135757 0.000000 13 H 4.021114 3.047839 0.000000 14 H 3.727895 2.426047 1.808590 0.000000 15 H 2.425750 3.725597 2.978972 2.552383 0.000000 16 H 3.048073 4.019898 2.192274 2.976433 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.072230 1.204795 0.177535 2 6 0 1.389709 -0.002613 -0.413907 3 6 0 1.067824 -1.208060 0.179027 4 6 0 -1.072423 -1.204642 0.177773 5 6 0 -1.389472 0.002598 -0.414177 6 6 0 -1.067739 1.207909 0.179227 7 1 0 1.099089 1.280386 1.248781 8 1 0 1.279675 2.121524 -0.341999 9 1 0 -1.093075 1.281249 1.250650 10 1 0 -1.272494 2.126357 -0.338316 11 1 0 -1.568367 0.003470 -1.475564 12 1 0 1.567382 -0.003517 -1.475510 13 1 0 1.093637 -1.281844 1.250433 14 1 0 1.272195 -2.126392 -0.338861 15 1 0 -1.280182 -2.121428 -0.341534 16 1 0 -1.098636 -1.279721 1.249051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349907 3.7587222 2.3802691 ********************************************************************** 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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03908 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52296 -0.50443 -0.48514 Alpha occ. eigenvalues -- -0.47667 -0.31342 -0.29210 Alpha virt. eigenvalues -- 0.14568 0.17064 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35700 0.37643 0.38692 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43026 0.48113 0.53556 Alpha virt. eigenvalues -- 0.59318 0.63304 0.84106 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98627 1.00490 1.01014 1.07034 Alpha virt. eigenvalues -- 1.08305 1.09468 1.12975 1.16185 1.18654 Alpha virt. eigenvalues -- 1.25688 1.25799 1.31745 1.32589 1.32654 Alpha virt. eigenvalues -- 1.36838 1.37301 1.37369 1.40836 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46701 1.47401 1.61230 1.78596 Alpha virt. eigenvalues -- 1.84891 1.86653 1.97385 2.11103 2.63452 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439180 -0.105784 -0.019990 -0.032997 0.081219 2 C 0.439180 5.282055 0.439337 -0.032980 -0.086097 -0.033020 3 C -0.105784 0.439337 5.342041 0.081061 -0.032998 -0.020024 4 C -0.019990 -0.032980 0.081061 5.342086 0.439263 -0.105871 5 C -0.032997 -0.086097 -0.032998 0.439263 5.282180 0.439169 6 C 0.081219 -0.033020 -0.020024 -0.105871 0.439169 5.342084 7 H 0.395182 -0.054291 0.000913 0.000330 -0.000074 -0.016289 8 H 0.392463 -0.044228 0.003245 0.000120 0.000418 -0.009486 9 H -0.016290 -0.000077 0.000334 0.000917 -0.054331 0.395251 10 H -0.009504 0.000418 0.000121 0.003245 -0.044207 0.392445 11 H 0.000470 -0.000298 0.000473 -0.043384 0.407752 -0.043360 12 H -0.043471 0.407757 -0.043453 0.000472 -0.000294 0.000474 13 H 0.000914 -0.054346 0.395207 -0.016263 -0.000075 0.000332 14 H 0.003244 -0.044196 0.392452 -0.009501 0.000417 0.000121 15 H 0.000120 0.000418 -0.009463 0.392468 -0.044258 0.003247 16 H 0.000331 -0.000079 -0.016288 0.395240 -0.054286 0.000916 7 8 9 10 11 12 1 C 0.395182 0.392463 -0.016290 -0.009504 0.000470 -0.043471 2 C -0.054291 -0.044228 -0.000077 0.000418 -0.000298 0.407757 3 C 0.000913 0.003245 0.000334 0.000121 0.000473 -0.043453 4 C 0.000330 0.000120 0.000917 0.003245 -0.043384 0.000472 5 C -0.000074 0.000418 -0.054331 -0.044207 0.407752 -0.000294 6 C -0.016289 -0.009486 0.395251 0.392445 -0.043360 0.000474 7 H 0.477429 -0.023494 -0.001577 0.000225 -0.000006 0.002373 8 H -0.023494 0.468362 0.000228 -0.000081 -0.000007 -0.002371 9 H -0.001577 0.000228 0.477366 -0.023469 0.002368 -0.000006 10 H 0.000225 -0.000081 -0.023469 0.468295 -0.002359 -0.000007 11 H -0.000006 -0.000007 0.002368 -0.002359 0.469451 0.000041 12 H 0.002373 -0.002371 -0.000006 -0.000007 0.000041 0.469739 13 H 0.001744 -0.000029 -0.000069 -0.000004 -0.000006 0.002375 14 H -0.000029 -0.000059 -0.000004 -0.000001 -0.000007 -0.002366 15 H -0.000004 -0.000001 -0.000028 -0.000059 -0.002364 -0.000007 16 H -0.000069 -0.000004 0.001742 -0.000029 0.002367 -0.000006 13 14 15 16 1 C 0.000914 0.003244 0.000120 0.000331 2 C -0.054346 -0.044196 0.000418 -0.000079 3 C 0.395207 0.392452 -0.009463 -0.016288 4 C -0.016263 -0.009501 0.392468 0.395240 5 C -0.000075 0.000417 -0.044258 -0.054286 6 C 0.000332 0.000121 0.003247 0.000916 7 H 0.001744 -0.000029 -0.000004 -0.000069 8 H -0.000029 -0.000059 -0.000001 -0.000004 9 H -0.000069 -0.000004 -0.000028 0.001742 10 H -0.000004 -0.000001 -0.000059 -0.000029 11 H -0.000006 -0.000007 -0.002364 0.002367 12 H 0.002375 -0.002366 -0.000007 -0.000006 13 H 0.477486 -0.023486 0.000227 -0.001575 14 H -0.023486 0.468291 -0.000081 0.000225 15 H 0.000227 -0.000081 0.468344 -0.023467 16 H -0.001575 0.000225 -0.023467 0.477281 Mulliken atomic charges: 1 1 C -0.427225 2 C -0.219553 3 C -0.427175 4 C -0.427213 5 C -0.219582 6 C -0.427207 7 H 0.217638 8 H 0.214921 9 H 0.217646 10 H 0.214971 11 H 0.208870 12 H 0.208750 13 H 0.217570 14 H 0.214980 15 H 0.214907 16 H 0.217701 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005335 2 C -0.010803 3 C 0.005375 4 C 0.005395 5 C -0.010712 6 C 0.005410 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8195 YY= -35.7155 ZZ= -36.1420 XY= 0.0164 XZ= 0.0033 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9272 YY= 3.1768 ZZ= 2.7503 XY= 0.0164 XZ= 0.0033 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0142 YYY= -0.0003 ZZZ= 1.4135 XYY= -0.0011 XXY= 0.0005 XXZ= -2.2570 XZZ= -0.0049 YZZ= -0.0005 YYZ= -1.4205 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1512 YYYY= -307.7525 ZZZZ= -89.1431 XXXY= 0.1148 XXXZ= 0.0229 YYYX= 0.0298 YYYZ= 0.0011 ZZZX= 0.0088 ZZZY= 0.0000 XXYY= -116.4771 XXZZ= -75.9828 YYZZ= -68.2313 XXYZ= 0.0004 YYXZ= 0.0020 ZZXY= 0.0142 N-N= 2.288324019972D+02 E-N=-9.960107981830D+02 KE= 2.312135608352D+02 1|1|UNPC-WINLOVELACE|FTS|RHF|3-21G|C6H10|KEIR|30-Nov-2013|0||# opt=(ca lcfc,qst2,maxcycle=500) freq hf/3-21g geom=connectivity||Chair TS QST Again||0,1|C,2.7102514386,-0.2318927686,-1.0986004366|C,2.1325592722,- 0.6258590179,0.0928238496|C,1.0006087227,-0.0091145888,0.5894110751|C, -0.4975161645,-0.4783020776,-0.8652901687|C,0.1876185854,-1.2338653988 ,-1.7969919733|C,1.2118389256,-0.6981288613,-2.5535454921|H,2.68544880 57,0.8077027316,-1.3680974877|H,3.5511208679,-0.7757375171,-1.48656019 17|H,1.1488318052,0.3304412851,-2.8569276109|H,1.7647256251,-1.3302648 035,-3.2229056001|H,0.1590017834,-2.3041478047,-1.686440648|H,2.352718 3264,-1.6182767528,0.4466702116|H,0.869417366,1.0441692653,0.423876686 4|H,0.5413835878,-0.3829713503,1.4853200188|H,-1.244488286,-0.94373120 96,-0.2498659725|H,-0.6660900111,0.5636096905,-1.0651990364||Version=I A32W-G09RevB.01|State=1-A|HF=-231.602802|RMSD=5.099e-009|RMSF=6.209e-0 05|Dipole=-0.0061973,0.060274,-0.0142023|Quadrupole=-0.9565659,1.74000 69,-0.7834411,-1.0063206,-3.2279813,-0.9374306|PG=C01 [X(C6H10)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 11:40:00 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,6=500,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=1,6=500,10=4,18=20,30=1/3; 99//99; ------------------ Chair TS QST Again ------------------ Redundant internal coordinates taken from checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\chairQST2mod3.chk Charge = 0 Multiplicity = 1 C,0,2.7102514386,-0.2318927686,-1.0986004366 C,0,2.1325592722,-0.6258590179,0.0928238496 C,0,1.0006087227,-0.0091145888,0.5894110751 C,0,-0.4975161645,-0.4783020776,-0.8652901687 C,0,0.1876185854,-1.2338653988,-1.7969919733 C,0,1.2118389256,-0.6981288613,-2.5535454921 H,0,2.6854488057,0.8077027316,-1.3680974877 H,0,3.5511208679,-0.7757375171,-1.4865601917 H,0,1.1488318052,0.3304412851,-2.8569276109 H,0,1.7647256251,-1.3302648035,-3.2229056001 H,0,0.1590017834,-2.3041478047,-1.686440648 H,0,2.3527183264,-1.6182767528,0.4466702116 H,0,0.869417366,1.0441692653,0.4238766864 H,0,0.5413835878,-0.3829713503,1.4853200188 H,0,-1.244488286,-0.9437312096,-0.2498659725 H,0,-0.6660900111,0.5636096905,-1.0651990364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8612 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6408 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.6781 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.693 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 117.4468 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 117.456 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3775 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 118.8438 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 119.6608 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 91.4167 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 101.0337 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6867 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.365 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 101.0914 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 91.3583 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 119.6315 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 118.8689 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6985 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6657 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 117.4773 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 117.489 calculate D2E/DX2 analytically ! ! A22 A(5,6,9) 118.8491 calculate D2E/DX2 analytically ! ! A23 A(5,6,10) 119.6543 calculate D2E/DX2 analytically ! ! A24 A(9,6,10) 114.694 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3809 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 91.3816 calculate D2E/DX2 analytically ! ! A27 A(6,1,8) 101.0872 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3727 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 91.4023 calculate D2E/DX2 analytically ! ! A30 A(1,6,10) 101.0417 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 34.4654 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,12) -166.897 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -175.9787 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,12) -17.3411 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 64.7957 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -34.4107 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 176.0079 calculate D2E/DX2 analytically ! ! D8 D(12,2,3,4) -93.84 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,13) 166.9536 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,14) 17.3721 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0665 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 124.2964 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -120.2002 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 120.06 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5771 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0737 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -124.4423 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0794 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.424 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -64.7601 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) 93.9946 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -176.0214 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,11) -17.2667 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 34.3777 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,11) -166.8676 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,9) -34.3338 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,10) 176.0699 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,9) 166.9138 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,10) 17.3176 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) -64.7071 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,12) 93.9305 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.1164 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,9) 120.0107 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,10) -124.4865 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -120.2514 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,9) -0.1243 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,10) 115.3785 calculate D2E/DX2 analytically ! ! D38 D(8,1,6,5) 124.2613 calculate D2E/DX2 analytically ! ! D39 D(8,1,6,9) -115.6116 calculate D2E/DX2 analytically ! ! D40 D(8,1,6,10) -0.1088 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 64.8543 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -93.898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710251 -0.231893 -1.098600 2 6 0 2.132559 -0.625859 0.092824 3 6 0 1.000609 -0.009115 0.589411 4 6 0 -0.497516 -0.478302 -0.865290 5 6 0 0.187619 -1.233865 -1.796992 6 6 0 1.211839 -0.698129 -2.553545 7 1 0 2.685449 0.807703 -1.368097 8 1 0 3.551121 -0.775738 -1.486560 9 1 0 1.148832 0.330441 -2.856928 10 1 0 1.764726 -1.330265 -3.222906 11 1 0 0.159002 -2.304148 -1.686441 12 1 0 2.352718 -1.618277 0.446670 13 1 0 0.869417 1.044169 0.423877 14 1 0 0.541384 -0.382971 1.485320 15 1 0 -1.244488 -0.943731 -0.249866 16 1 0 -0.666090 0.563610 -1.065199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381459 0.000000 3 C 2.412860 1.381407 0.000000 4 C 3.225666 2.803043 2.140250 0.000000 5 C 2.802744 2.779185 2.802836 1.381432 0.000000 6 C 2.139972 2.802895 3.224521 2.412556 1.381454 7 H 1.074245 2.120160 2.708822 3.469566 3.254398 8 H 1.073937 2.128200 3.376756 4.106812 3.408724 9 H 2.417843 3.253193 3.466197 2.707609 2.120012 10 H 2.571597 3.409626 4.106467 3.376674 2.128330 11 H 3.338963 3.142827 3.339907 2.106897 1.076357 12 H 2.106597 1.076369 2.106651 3.338356 3.141568 13 H 2.708310 2.119933 1.074253 2.418342 3.253698 14 H 3.376901 2.128351 1.073922 2.571725 3.409214 15 H 4.106949 3.409242 2.572616 1.073936 2.128076 16 H 3.468951 3.253965 2.417361 1.074226 2.120202 6 7 8 9 10 6 C 0.000000 7 H 2.417507 0.000000 8 H 2.572299 1.808509 0.000000 9 H 1.074229 2.192165 2.978679 0.000000 10 H 1.073929 2.976399 2.552176 1.808649 0.000000 11 H 2.107044 4.020932 3.725918 3.048092 2.426422 12 H 3.339098 3.047863 2.425576 4.020025 3.727529 13 H 3.466684 2.562237 3.762096 3.369148 4.442807 14 H 4.106248 3.762541 4.247924 4.442192 4.955938 15 H 3.376508 4.445489 4.955351 3.761418 4.247793 16 H 2.708095 3.374039 4.444802 2.560976 3.761824 11 12 13 14 15 11 H 0.000000 12 H 3.135757 0.000000 13 H 4.021114 3.047839 0.000000 14 H 3.727895 2.426047 1.808590 0.000000 15 H 2.425750 3.725597 2.978972 2.552383 0.000000 16 H 3.048073 4.019898 2.192274 2.976433 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.072230 1.204795 0.177535 2 6 0 1.389709 -0.002613 -0.413907 3 6 0 1.067824 -1.208060 0.179027 4 6 0 -1.072423 -1.204642 0.177773 5 6 0 -1.389472 0.002598 -0.414177 6 6 0 -1.067739 1.207909 0.179227 7 1 0 1.099089 1.280386 1.248781 8 1 0 1.279675 2.121524 -0.341999 9 1 0 -1.093075 1.281249 1.250650 10 1 0 -1.272494 2.126357 -0.338316 11 1 0 -1.568367 0.003470 -1.475564 12 1 0 1.567382 -0.003517 -1.475510 13 1 0 1.093637 -1.281844 1.250433 14 1 0 1.272195 -2.126392 -0.338861 15 1 0 -1.280182 -2.121428 -0.341534 16 1 0 -1.098636 -1.279721 1.249051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349907 3.7587222 2.3802691 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 228.8324019972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: C:\Users\Keir\Dropbox\Physical Computational\chairQST2mod3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802029 A.U. after 1 cycles Convg = 0.2477D-08 -V/T = 2.0017 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. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.25D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-11 2.66D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-12 4.09D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 4.79D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.90D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03908 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52296 -0.50443 -0.48514 Alpha occ. eigenvalues -- -0.47667 -0.31342 -0.29210 Alpha virt. eigenvalues -- 0.14568 0.17064 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35700 0.37643 0.38692 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43026 0.48113 0.53556 Alpha virt. eigenvalues -- 0.59318 0.63304 0.84106 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98627 1.00490 1.01014 1.07034 Alpha virt. eigenvalues -- 1.08305 1.09468 1.12975 1.16185 1.18654 Alpha virt. eigenvalues -- 1.25688 1.25799 1.31745 1.32589 1.32654 Alpha virt. eigenvalues -- 1.36838 1.37301 1.37369 1.40836 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46701 1.47401 1.61230 1.78596 Alpha virt. eigenvalues -- 1.84891 1.86653 1.97385 2.11103 2.63452 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439180 -0.105784 -0.019990 -0.032997 0.081219 2 C 0.439180 5.282055 0.439337 -0.032980 -0.086097 -0.033020 3 C -0.105784 0.439337 5.342041 0.081061 -0.032998 -0.020024 4 C -0.019990 -0.032980 0.081061 5.342085 0.439263 -0.105871 5 C -0.032997 -0.086097 -0.032998 0.439263 5.282180 0.439169 6 C 0.081219 -0.033020 -0.020024 -0.105871 0.439169 5.342084 7 H 0.395182 -0.054291 0.000913 0.000330 -0.000074 -0.016289 8 H 0.392463 -0.044228 0.003245 0.000120 0.000418 -0.009486 9 H -0.016290 -0.000077 0.000334 0.000917 -0.054331 0.395251 10 H -0.009504 0.000418 0.000121 0.003245 -0.044207 0.392445 11 H 0.000470 -0.000298 0.000473 -0.043384 0.407752 -0.043360 12 H -0.043471 0.407757 -0.043453 0.000472 -0.000294 0.000474 13 H 0.000914 -0.054346 0.395207 -0.016263 -0.000075 0.000332 14 H 0.003244 -0.044196 0.392452 -0.009501 0.000417 0.000121 15 H 0.000120 0.000418 -0.009463 0.392468 -0.044258 0.003247 16 H 0.000331 -0.000079 -0.016288 0.395240 -0.054286 0.000916 7 8 9 10 11 12 1 C 0.395182 0.392463 -0.016290 -0.009504 0.000470 -0.043471 2 C -0.054291 -0.044228 -0.000077 0.000418 -0.000298 0.407757 3 C 0.000913 0.003245 0.000334 0.000121 0.000473 -0.043453 4 C 0.000330 0.000120 0.000917 0.003245 -0.043384 0.000472 5 C -0.000074 0.000418 -0.054331 -0.044207 0.407752 -0.000294 6 C -0.016289 -0.009486 0.395251 0.392445 -0.043360 0.000474 7 H 0.477429 -0.023494 -0.001577 0.000225 -0.000006 0.002373 8 H -0.023494 0.468362 0.000228 -0.000081 -0.000007 -0.002371 9 H -0.001577 0.000228 0.477366 -0.023469 0.002368 -0.000006 10 H 0.000225 -0.000081 -0.023469 0.468295 -0.002359 -0.000007 11 H -0.000006 -0.000007 0.002368 -0.002359 0.469451 0.000041 12 H 0.002373 -0.002371 -0.000006 -0.000007 0.000041 0.469739 13 H 0.001744 -0.000029 -0.000069 -0.000004 -0.000006 0.002375 14 H -0.000029 -0.000059 -0.000004 -0.000001 -0.000007 -0.002366 15 H -0.000004 -0.000001 -0.000028 -0.000059 -0.002364 -0.000007 16 H -0.000069 -0.000004 0.001742 -0.000029 0.002367 -0.000006 13 14 15 16 1 C 0.000914 0.003244 0.000120 0.000331 2 C -0.054346 -0.044196 0.000418 -0.000079 3 C 0.395207 0.392452 -0.009463 -0.016288 4 C -0.016263 -0.009501 0.392468 0.395240 5 C -0.000075 0.000417 -0.044258 -0.054286 6 C 0.000332 0.000121 0.003247 0.000916 7 H 0.001744 -0.000029 -0.000004 -0.000069 8 H -0.000029 -0.000059 -0.000001 -0.000004 9 H -0.000069 -0.000004 -0.000028 0.001742 10 H -0.000004 -0.000001 -0.000059 -0.000029 11 H -0.000006 -0.000007 -0.002364 0.002367 12 H 0.002375 -0.002366 -0.000007 -0.000006 13 H 0.477486 -0.023486 0.000227 -0.001575 14 H -0.023486 0.468291 -0.000081 0.000225 15 H 0.000227 -0.000081 0.468344 -0.023467 16 H -0.001575 0.000225 -0.023467 0.477281 Mulliken atomic charges: 1 1 C -0.427225 2 C -0.219553 3 C -0.427175 4 C -0.427213 5 C -0.219582 6 C -0.427207 7 H 0.217638 8 H 0.214922 9 H 0.217646 10 H 0.214971 11 H 0.208870 12 H 0.208750 13 H 0.217570 14 H 0.214980 15 H 0.214907 16 H 0.217701 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005335 2 C -0.010803 3 C 0.005375 4 C 0.005395 5 C -0.010712 6 C 0.005410 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064431 2 C -0.168898 3 C 0.064446 4 C 0.064092 5 C -0.168636 6 C 0.064218 7 H 0.003674 8 H 0.004832 9 H 0.003694 10 H 0.004995 11 H 0.022967 12 H 0.022854 13 H 0.003629 14 H 0.004989 15 H 0.004916 16 H 0.003796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072937 2 C -0.146043 3 C 0.073064 4 C 0.072804 5 C -0.145668 6 C 0.072907 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): = 587.7922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8195 YY= -35.7155 ZZ= -36.1420 XY= 0.0164 XZ= 0.0033 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9272 YY= 3.1768 ZZ= 2.7503 XY= 0.0164 XZ= 0.0033 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0142 YYY= -0.0003 ZZZ= 1.4135 XYY= -0.0011 XXY= 0.0005 XXZ= -2.2570 XZZ= -0.0049 YZZ= -0.0005 YYZ= -1.4205 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1512 YYYY= -307.7525 ZZZZ= -89.1431 XXXY= 0.1148 XXXZ= 0.0229 YYYX= 0.0298 YYYZ= 0.0011 ZZZX= 0.0088 ZZZY= 0.0000 XXYY= -116.4771 XXZZ= -75.9828 YYZZ= -68.2313 XXYZ= 0.0004 YYXZ= 0.0020 ZZXY= 0.0142 N-N= 2.288324019972D+02 E-N=-9.960107983127D+02 KE= 2.312135608875D+02 Exact polarizability: 63.750 0.031 74.244 0.003 -0.003 50.330 Approx polarizability: 59.544 0.037 74.167 0.004 -0.004 47.590 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1495 -4.1817 -2.8227 0.0006 0.0009 0.0009 Low frequencies --- 5.5692 155.3192 382.0951 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.1495 155.3191 382.0951 Red. masses -- 8.4472 2.2250 5.3948 Frc consts -- 3.5130 0.0316 0.4641 IR Inten -- 1.5953 0.0000 0.0604 Raman Activ -- 27.0437 0.1949 42.2473 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 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 0.28 -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 -0.28 0.01 0.00 7 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 8 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 9 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.07 0.00 0.00 10 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 11 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 12 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 13 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 14 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 15 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 16 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2009 441.8613 459.2979 Red. masses -- 4.5462 2.1405 2.1440 Frc consts -- 0.4183 0.2462 0.2665 IR Inten -- 0.0000 12.1453 0.0425 Raman Activ -- 21.0986 18.2135 1.7821 Depolar (P) -- 0.7500 0.7500 0.1210 Depolar (U) -- 0.8571 0.8571 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.16 0.04 0.08 0.00 0.09 0.07 -0.06 0.05 2 6 0.00 0.14 0.00 -0.16 0.00 -0.01 -0.13 0.00 -0.13 3 6 -0.21 0.16 -0.04 0.08 0.00 0.09 0.07 0.06 0.05 4 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 -0.07 0.03 0.05 5 6 0.00 -0.14 0.00 -0.15 0.00 0.01 0.14 0.00 -0.10 6 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 -0.07 -0.03 0.05 7 1 0.22 0.16 0.04 0.24 -0.06 0.09 0.16 -0.25 0.07 8 1 0.23 0.16 0.04 0.04 0.00 0.09 -0.03 0.03 0.17 9 1 0.22 -0.17 -0.04 0.24 0.06 -0.09 -0.19 -0.15 0.05 10 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 0.04 0.02 0.10 11 1 0.00 -0.17 0.00 -0.53 0.00 0.07 0.49 0.00 -0.16 12 1 0.00 0.17 0.00 -0.54 0.00 -0.07 -0.44 0.00 -0.19 13 1 -0.22 0.17 -0.04 0.24 0.06 0.09 0.16 0.25 0.07 14 1 -0.23 0.16 -0.04 0.04 0.00 0.09 -0.03 -0.03 0.18 15 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 0.04 -0.02 0.09 16 1 -0.22 -0.16 0.04 0.23 -0.06 -0.09 -0.19 0.15 0.05 7 8 9 A A A Frequencies -- 459.8661 494.2708 858.5067 Red. masses -- 1.7241 1.8140 1.4370 Frc consts -- 0.2148 0.2611 0.6240 IR Inten -- 2.7757 0.0420 0.1294 Raman Activ -- 0.6408 8.2033 5.1433 Depolar (P) -- 0.6968 0.1983 0.7307 Depolar (U) -- 0.8213 0.3310 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 0.05 0.08 -0.02 0.00 -0.03 0.01 2 6 0.04 0.00 -0.11 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 0.08 0.02 0.05 -0.08 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 0.01 0.00 0.13 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 -0.03 0.01 7 1 -0.11 -0.34 0.04 0.12 0.32 -0.04 0.21 0.08 0.00 8 1 0.04 0.04 0.26 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 9 1 -0.07 0.38 -0.06 -0.12 0.32 -0.04 -0.21 0.08 0.01 10 1 0.03 -0.04 -0.29 0.01 -0.03 -0.25 0.38 -0.03 -0.13 11 1 0.07 0.00 0.12 0.32 0.00 0.04 0.23 0.00 -0.07 12 1 0.18 0.00 -0.08 -0.31 0.00 0.04 -0.23 0.00 -0.07 13 1 -0.11 0.34 0.04 0.12 -0.32 -0.04 0.21 -0.08 0.00 14 1 0.04 -0.04 0.26 -0.01 0.03 -0.25 -0.38 0.03 -0.13 15 1 0.03 0.04 -0.29 0.01 0.03 -0.25 0.38 0.03 -0.13 16 1 -0.07 -0.38 -0.06 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 10 11 12 A A A Frequencies -- 865.3081 872.1167 886.1337 Red. masses -- 1.2606 1.4576 1.0879 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8187 71.6692 7.4676 Raman Activ -- 1.1318 6.2395 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 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 -0.37 -0.12 -0.03 0.11 0.02 0.02 0.18 0.18 0.01 8 1 -0.28 0.06 0.05 -0.39 0.01 -0.04 -0.37 -0.07 -0.20 9 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 10 1 0.30 0.06 0.04 -0.37 -0.01 0.04 0.37 -0.07 -0.20 11 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 12 1 0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 13 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 14 1 0.30 0.06 -0.04 -0.37 -0.01 -0.04 0.37 -0.07 0.20 15 1 -0.28 0.06 -0.05 -0.39 0.02 0.04 -0.37 -0.07 0.20 16 1 -0.38 -0.12 0.03 0.11 0.02 -0.02 0.18 0.18 -0.01 13 14 15 A A A Frequencies -- 981.2089 1085.1539 1105.8736 Red. masses -- 1.2293 1.0424 1.8272 Frc consts -- 0.6973 0.7232 1.3166 IR Inten -- 0.0000 0.0000 2.6326 Raman Activ -- 0.7748 3.8232 7.0947 Depolar (P) -- 0.7500 0.7500 0.0496 Depolar (U) -- 0.8571 0.8571 0.0945 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 0.20 0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 8 1 -0.27 -0.11 -0.19 0.25 -0.16 -0.14 0.18 0.20 0.23 9 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 10 1 -0.27 0.11 0.19 0.25 0.15 0.14 -0.18 0.20 0.23 11 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 12 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 13 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 0.09 0.07 0.01 14 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 15 1 0.27 0.11 -0.19 -0.25 0.16 -0.14 -0.18 -0.20 0.23 16 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 16 17 18 A A A Frequencies -- 1119.2197 1131.1294 1160.5978 Red. masses -- 1.0767 1.9128 1.2594 Frc consts -- 0.7947 1.4419 0.9995 IR Inten -- 0.2049 26.4652 0.1537 Raman Activ -- 0.0001 0.1128 19.3591 Depolar (P) -- 0.7358 0.7500 0.3188 Depolar (U) -- 0.8478 0.8571 0.4834 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 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 8 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 0.35 -0.20 -0.10 9 1 0.25 0.25 0.01 -0.18 0.08 -0.01 -0.24 0.03 -0.01 10 1 -0.19 -0.17 -0.16 -0.05 -0.31 -0.27 -0.36 -0.20 -0.10 11 1 0.00 0.26 0.00 -0.18 0.00 0.08 0.13 0.00 0.00 12 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.12 0.00 0.00 13 1 0.25 0.25 -0.01 -0.18 0.08 0.01 0.24 -0.03 -0.01 14 1 -0.19 -0.17 0.16 -0.05 -0.31 0.26 0.35 0.20 -0.10 15 1 0.19 -0.16 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 16 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5000 1188.1388 1198.0487 Red. masses -- 1.2212 1.2193 1.2364 Frc consts -- 0.9724 1.0141 1.0456 IR Inten -- 31.4827 0.0000 0.0003 Raman Activ -- 2.9847 5.4426 6.9282 Depolar (P) -- 0.7498 0.1504 0.7500 Depolar (U) -- 0.8570 0.2614 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 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 8 1 0.35 -0.07 0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 9 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 10 1 0.35 0.07 -0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 11 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 12 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 13 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 14 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 15 1 0.35 -0.07 -0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 16 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.37 0.02 0.00 22 23 24 A A A Frequencies -- 1218.3946 1396.4091 1403.1292 Red. masses -- 1.2708 1.4486 2.0927 Frc consts -- 1.1115 1.6643 2.4275 IR Inten -- 20.3871 3.5182 2.1052 Raman Activ -- 3.2369 7.0409 2.6060 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 -0.45 0.06 -0.01 -0.23 0.20 0.05 -0.06 0.41 0.06 8 1 -0.13 -0.05 -0.09 -0.11 0.08 0.06 0.15 -0.07 -0.04 9 1 -0.45 -0.06 0.01 0.23 0.19 0.05 -0.06 -0.42 -0.07 10 1 -0.13 0.05 0.10 0.11 0.08 0.06 0.15 0.07 0.04 11 1 -0.14 0.00 0.02 0.00 -0.50 0.00 0.04 0.01 0.18 12 1 -0.15 0.00 -0.02 0.00 -0.49 0.00 0.04 0.00 -0.18 13 1 -0.45 -0.06 -0.01 0.23 0.19 -0.05 -0.07 -0.42 0.07 14 1 -0.13 0.05 -0.09 0.12 0.08 -0.06 0.15 0.07 -0.04 15 1 -0.13 -0.05 0.09 -0.11 0.08 -0.06 0.15 -0.07 0.04 16 1 -0.45 0.06 0.01 -0.23 0.20 -0.05 -0.06 0.41 -0.06 25 26 27 A A A Frequencies -- 1417.6851 1423.4589 1582.9578 Red. masses -- 1.8758 1.3467 1.3355 Frc consts -- 2.2213 1.6078 1.9717 IR Inten -- 0.1056 0.0003 10.4300 Raman Activ -- 9.9397 8.8856 0.0177 Depolar (P) -- 0.0501 0.7499 0.7498 Depolar (U) -- 0.0953 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 2 6 -0.03 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 -0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -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 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 8 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 9 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 10 1 0.10 0.08 0.06 0.02 -0.05 -0.06 -0.08 -0.19 -0.24 11 1 0.02 -0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 12 1 -0.02 0.01 0.17 0.00 -0.63 0.00 0.00 -0.49 0.00 13 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 14 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 15 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 16 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 28 29 30 A A A Frequencies -- 1599.7215 1671.4359 1687.0472 Red. masses -- 1.1984 1.2691 1.5066 Frc consts -- 1.8069 2.0890 2.5265 IR Inten -- 0.0001 0.5754 0.0572 Raman Activ -- 9.3593 3.5388 23.4292 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 -0.02 -0.07 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 0.02 -0.08 0.02 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 -0.02 -0.08 0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 0.02 -0.07 -0.02 7 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 0.09 0.33 -0.05 8 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 0.06 0.07 0.27 9 1 -0.05 0.26 -0.03 0.04 -0.32 0.06 -0.09 0.34 -0.05 10 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 -0.06 0.07 0.27 11 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 12 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 13 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 -0.09 0.34 0.05 14 1 -0.03 -0.19 0.31 -0.03 -0.16 0.33 -0.06 0.08 -0.28 15 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 0.06 0.08 -0.27 16 1 0.05 0.26 0.04 0.04 0.32 0.06 0.10 0.34 0.05 31 32 33 A A A Frequencies -- 1687.1559 1747.5505 3302.0850 Red. masses -- 1.2402 2.8548 1.0708 Frc consts -- 2.0799 5.1368 6.8793 IR Inten -- 8.4749 0.0000 0.3658 Raman Activ -- 10.5219 22.3355 20.6383 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.00 0.03 0.00 -0.22 0.00 -0.01 0.00 0.05 3 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.07 0.32 -0.06 -0.02 -0.30 0.08 0.00 -0.01 -0.19 8 1 -0.01 0.16 0.33 -0.01 0.00 -0.20 -0.05 -0.22 0.13 9 1 -0.07 0.32 -0.06 -0.01 0.30 -0.07 0.00 0.01 0.19 10 1 0.01 0.16 0.33 -0.01 0.00 0.20 -0.05 0.22 -0.13 11 1 0.00 0.00 0.04 0.00 -0.38 0.00 0.09 0.00 0.53 12 1 0.00 0.00 0.04 0.00 0.38 0.00 0.09 0.00 -0.54 13 1 0.06 -0.32 -0.06 0.01 -0.30 -0.07 0.00 0.01 -0.19 14 1 -0.01 -0.16 0.33 0.01 0.00 0.20 -0.05 0.22 0.13 15 1 0.01 -0.16 0.33 0.01 0.00 -0.20 -0.05 -0.22 -0.13 16 1 -0.06 -0.32 -0.06 0.02 0.30 0.08 0.00 -0.01 0.19 34 35 36 A A A Frequencies -- 3302.9076 3307.3913 3309.0475 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8064 6.9704 6.9388 IR Inten -- 0.0003 27.4068 31.1028 Raman Activ -- 26.9524 77.4130 2.3237 Depolar (P) -- 0.7500 0.7021 0.7498 Depolar (U) -- 0.8571 0.8250 0.8570 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 0.03 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 0.00 0.02 0.39 0.00 0.00 -0.05 0.00 0.02 0.35 8 1 0.05 0.26 -0.16 -0.03 -0.14 0.08 0.03 0.17 -0.10 9 1 0.00 -0.02 -0.39 0.00 0.00 -0.08 0.00 -0.02 -0.35 10 1 0.05 -0.26 0.16 0.03 -0.16 0.09 0.03 -0.16 0.10 11 1 0.00 0.00 0.00 -0.11 0.00 -0.63 0.07 0.00 0.43 12 1 0.00 0.00 0.00 0.11 0.00 -0.65 0.07 0.00 -0.39 13 1 0.00 0.02 -0.39 0.00 0.00 -0.05 0.00 -0.02 0.35 14 1 -0.05 0.26 0.16 -0.03 0.14 0.08 0.03 -0.17 -0.10 15 1 -0.05 -0.26 -0.16 0.03 0.16 0.09 0.03 0.16 0.10 16 1 0.00 -0.02 0.39 0.00 0.00 -0.07 0.00 0.02 -0.34 37 38 39 A A A Frequencies -- 3317.5384 3324.6846 3379.8387 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8457 6.9322 7.5048 IR Inten -- 30.9264 1.0921 0.0005 Raman Activ -- 0.2749 362.0035 23.4748 Depolar (P) -- 0.7496 0.0785 0.7500 Depolar (U) -- 0.8569 0.1456 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 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.31 8 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 9 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 10 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 11 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 13 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 14 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 15 1 0.06 0.29 0.17 0.06 0.26 0.15 0.07 0.33 0.19 16 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 40 41 42 A A A Frequencies -- 3383.9406 3396.8841 3403.7111 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5733 7.6032 IR Inten -- 1.5784 12.5589 40.0786 Raman Activ -- 36.0853 92.0241 97.7460 Depolar (P) -- 0.7500 0.7500 0.6037 Depolar (U) -- 0.8571 0.8571 0.7529 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 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 9 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 10 1 0.07 -0.32 0.18 0.07 -0.32 0.17 -0.06 0.30 -0.17 11 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 12 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 13 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 14 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 15 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 16 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 397.95918 480.14753 758.20890 X 1.00000 0.00084 0.00001 Y -0.00084 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53499 3.75872 2.38027 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.2 (Joules/Mol) 95.30215 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.75 568.61 635.74 660.83 (Kelvin) 661.64 711.14 1235.20 1244.98 1254.78 1274.95 1411.74 1561.29 1591.10 1610.31 1627.44 1669.84 1672.58 1709.46 1723.72 1753.00 2009.12 2018.79 2039.73 2048.04 2277.52 2301.64 2404.82 2427.28 2427.44 2514.33 4750.96 4752.14 4758.59 4760.98 4773.19 4783.47 4862.83 4868.73 4887.35 4897.17 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257569D-56 -56.589107 -130.301235 Total V=0 0.185254D+14 13.267768 30.550165 Vib (Bot) 0.646767D-69 -69.189252 -159.314140 Vib (Bot) 1 0.130346D+01 0.115098 0.265024 Vib (Bot) 2 0.472501D+00 -0.325597 -0.749716 Vib (Bot) 3 0.452581D+00 -0.344304 -0.792790 Vib (Bot) 4 0.390654D+00 -0.408208 -0.939934 Vib (Bot) 5 0.370537D+00 -0.431169 -0.992802 Vib (Bot) 6 0.369905D+00 -0.431909 -0.994508 Vib (Bot) 7 0.334203D+00 -0.475989 -1.096006 Vib (V=0) 0.465182D+01 0.667623 1.537259 Vib (V=0) 1 0.189607D+01 0.277855 0.639784 Vib (V=0) 2 0.118794D+01 0.074793 0.172218 Vib (V=0) 3 0.117441D+01 0.069820 0.160766 Vib (V=0) 4 0.113452D+01 0.054811 0.126206 Vib (V=0) 5 0.112233D+01 0.050121 0.115409 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110141D+01 0.041948 0.096590 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136253D+06 5.134347 11.822272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033041 0.000040411 -0.000038512 2 6 0.000047286 0.000005450 0.000100394 3 6 0.000041902 0.000000578 0.000011890 4 6 0.000071861 -0.000090584 0.000020216 5 6 -0.000214231 0.000142832 -0.000205434 6 6 0.000081740 -0.000103073 0.000080162 7 1 -0.000010631 0.000004936 0.000006813 8 1 0.000003100 -0.000003774 0.000018172 9 1 -0.000003415 0.000002822 -0.000008426 10 1 -0.000026841 -0.000005264 -0.000018053 11 1 0.000087777 0.000020403 0.000063235 12 1 -0.000038518 -0.000018031 -0.000020172 13 1 -0.000032393 -0.000005572 -0.000015890 14 1 0.000041051 -0.000007757 0.000019281 15 1 -0.000008940 0.000023918 0.000004750 16 1 -0.000006708 -0.000007295 -0.000018428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214231 RMS 0.000062092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053221 RMS 0.000021837 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. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00918 0.01561 0.01653 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04921 0.04995 0.05484 0.05885 0.06442 Eigenvalues --- 0.06457 0.06620 0.06644 0.06915 0.07535 Eigenvalues --- 0.08521 0.08739 0.10155 0.13074 0.13200 Eigenvalues --- 0.14249 0.16299 0.22101 0.38559 0.38614 Eigenvalues --- 0.38965 0.39090 0.39276 0.39611 0.39768 Eigenvalues --- 0.39804 0.39883 0.40186 0.40265 0.48021 Eigenvalues --- 0.48502 0.57780 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R1 R4 1 -0.55520 0.55513 0.15004 0.14999 -0.14998 R9 D25 D2 D28 D9 1 -0.14998 -0.11756 0.11755 -0.11742 0.11735 Angle between quadratic step and forces= 61.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102785 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.00002 0.00000 -0.00003 -0.00003 2.61055 R2 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.61048 -0.00004 0.00000 0.00007 0.00007 2.61055 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04449 0.00005 0.00000 -0.00050 -0.00050 4.04398 R7 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R8 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R9 2.61053 -0.00004 0.00000 0.00002 0.00002 2.61055 R10 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R11 2.02999 0.00000 0.00000 0.00004 0.00004 2.03003 R12 2.61057 -0.00004 0.00000 -0.00002 -0.00002 2.61055 R13 2.03402 -0.00002 0.00000 0.00002 0.00002 2.03404 R14 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04396 0.00002 0.00000 0.00002 0.00002 4.04398 A1 2.07452 0.00001 0.00000 -0.00013 -0.00013 2.07439 A2 2.08813 -0.00003 0.00000 -0.00003 -0.00003 2.08810 A3 2.00151 0.00001 0.00000 0.00014 0.00014 2.00165 A4 2.12394 -0.00001 0.00000 -0.00015 -0.00015 2.12379 A5 2.04983 0.00001 0.00000 0.00006 0.00006 2.04989 A6 2.04999 -0.00001 0.00000 -0.00010 -0.00010 2.04989 A7 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80442 A8 2.07422 0.00003 0.00000 0.00017 0.00017 2.07439 A9 2.08848 -0.00003 0.00000 -0.00038 -0.00038 2.08810 A10 1.59552 -0.00003 0.00000 -0.00040 -0.00040 1.59512 A11 1.76337 0.00004 0.00000 0.00069 0.00069 1.76406 A12 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A13 1.80406 0.00002 0.00000 0.00036 0.00036 1.80442 A14 1.76438 -0.00002 0.00000 -0.00032 -0.00032 1.76406 A15 1.59450 0.00001 0.00000 0.00062 0.00062 1.59513 A16 2.08796 0.00002 0.00000 0.00013 0.00013 2.08810 A17 2.07465 -0.00002 0.00000 -0.00027 -0.00027 2.07439 A18 2.00187 0.00000 0.00000 -0.00022 -0.00022 2.00165 A19 2.12347 0.00004 0.00000 0.00032 0.00032 2.12379 A20 2.05037 -0.00001 0.00000 -0.00047 -0.00047 2.04989 A21 2.05057 -0.00004 0.00000 -0.00067 -0.00068 2.04989 A22 2.07431 -0.00001 0.00000 0.00008 0.00008 2.07439 A23 2.08836 0.00000 0.00000 -0.00026 -0.00026 2.08810 A24 2.00179 0.00000 0.00000 -0.00014 -0.00014 2.00165 A25 1.80434 0.00003 0.00000 0.00008 0.00008 1.80442 A26 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59512 A27 1.76430 0.00000 0.00000 -0.00024 -0.00024 1.76406 A28 1.80419 -0.00001 0.00000 0.00022 0.00022 1.80442 A29 1.59527 0.00000 0.00000 -0.00015 -0.00015 1.59513 A30 1.76351 0.00003 0.00000 0.00055 0.00055 1.76406 D1 0.60153 0.00002 0.00000 -0.00054 -0.00054 0.60100 D2 -2.91290 -0.00001 0.00000 -0.00113 -0.00113 -2.91403 D3 -3.07141 0.00000 0.00000 -0.00054 -0.00054 -3.07194 D4 -0.30266 -0.00002 0.00000 -0.00113 -0.00113 -0.30379 D5 1.13090 -0.00003 0.00000 -0.00075 -0.00075 1.13015 D6 -0.60058 0.00001 0.00000 -0.00042 -0.00042 -0.60100 D7 3.07192 0.00000 0.00000 0.00003 0.00003 3.07194 D8 -1.63782 -0.00001 0.00000 -0.00019 -0.00019 -1.63800 D9 2.91389 0.00002 0.00000 0.00015 0.00015 2.91404 D10 0.30320 0.00002 0.00000 0.00059 0.00059 0.30379 D11 -0.00116 -0.00002 0.00000 0.00116 0.00116 0.00000 D12 2.16938 0.00000 0.00000 0.00132 0.00132 2.17070 D13 -2.09789 -0.00001 0.00000 0.00120 0.00120 -2.09669 D14 2.09544 -0.00001 0.00000 0.00124 0.00125 2.09669 D15 -2.01720 0.00001 0.00000 0.00140 0.00140 -2.01580 D16 -0.00129 0.00001 0.00000 0.00129 0.00129 0.00000 D17 -2.17193 0.00000 0.00000 0.00123 0.00123 -2.17070 D18 -0.00139 0.00002 0.00000 0.00139 0.00139 0.00000 D19 2.01453 0.00001 0.00000 0.00127 0.00127 2.01580 D20 -1.13028 0.00003 0.00000 0.00013 0.00013 -1.13015 D21 1.64051 -0.00004 0.00000 -0.00251 -0.00251 1.63800 D22 -3.07215 0.00003 0.00000 0.00021 0.00021 -3.07194 D23 -0.30136 -0.00004 0.00000 -0.00243 -0.00243 -0.30379 D24 0.60000 0.00005 0.00000 0.00099 0.00099 0.60100 D25 -2.91239 -0.00002 0.00000 -0.00165 -0.00165 -2.91404 D26 -0.59924 -0.00004 0.00000 -0.00176 -0.00176 -0.60100 D27 3.07300 -0.00001 0.00000 -0.00106 -0.00106 3.07194 D28 2.91320 0.00002 0.00000 0.00084 0.00084 2.91404 D29 0.30225 0.00005 0.00000 0.00154 0.00154 0.30379 D30 -1.12935 0.00001 0.00000 -0.00080 -0.00080 -1.13015 D31 1.63940 -0.00002 0.00000 -0.00139 -0.00139 1.63801 D32 -0.00203 0.00002 0.00000 0.00203 0.00203 0.00000 D33 2.09458 0.00001 0.00000 0.00211 0.00211 2.09669 D34 -2.17270 0.00001 0.00000 0.00200 0.00200 -2.17070 D35 -2.09878 0.00002 0.00000 0.00209 0.00209 -2.09669 D36 -0.00217 0.00000 0.00000 0.00217 0.00217 0.00000 D37 2.01373 0.00001 0.00000 0.00206 0.00206 2.01580 D38 2.16877 0.00001 0.00000 0.00193 0.00193 2.17070 D39 -2.01780 0.00000 0.00000 0.00200 0.00200 -2.01580 D40 -0.00190 0.00000 0.00000 0.00190 0.00190 0.00000 D41 1.13192 -0.00005 0.00000 -0.00177 -0.00177 1.13015 D42 -1.63883 0.00001 0.00000 0.00083 0.00083 -1.63800 Item Value Threshold Converged? 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