Entering Link 1 = C:\G03W\l1.exe PID= 3960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\QST2_BOAT_OPT_ATTEMPT_TWO_AFTER_REJ IG.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83566 -2.3802 1.67936 C -0.05027 -1.33005 1.43731 C -0.45262 -0.10384 0.66478 C 0.55942 -0.17855 -0.50428 C 1.30327 -1.42996 -0.12623 C 1.36193 -2.54243 -0.85919 H -0.48422 -3.24247 2.23986 H 0.97665 -1.34104 1.80811 H 1.81785 -1.40313 0.8364 H 0.86396 -2.61752 -1.82419 H 1.912 -3.41936 -0.52814 H -1.86553 -2.41603 1.3288 H -0.30972 0.85626 1.18174 H -1.47581 -0.09739 0.26649 H 0.12841 -0.2921 -1.50774 H 1.25851 0.66885 -0.55572 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.57086 -0.15794 0.15838 C 1.87153 -1.3517 1.02257 C 1.78441 -2.62471 0.63517 C -0.75847 -1.27394 2.36986 C 0.30532 -0.51972 2.091 C 0.39979 0.46413 0.95725 H 2.37142 0.59226 0.0825 H 2.17117 -1.13056 2.04897 H 1.1978 -0.61351 2.71297 H -0.56377 0.52055 0.43386 H 0.60266 1.4699 1.35313 H 1.24364 -0.37363 -0.86729 H 2.00904 -3.44651 1.30999 H 1.48835 -2.89476 -0.37688 H -1.67001 -1.21703 1.77767 H -0.76368 -1.97364 3.20146 Iteration 1 RMS(Cart)= 0.09443703 RMS(Int)= 0.24242316 Iteration 2 RMS(Cart)= 0.05379690 RMS(Int)= 0.17966583 Iteration 3 RMS(Cart)= 0.05586758 RMS(Int)= 0.12666208 Iteration 4 RMS(Cart)= 0.06136620 RMS(Int)= 0.08213003 Iteration 5 RMS(Cart)= 0.05321196 RMS(Int)= 0.04488246 Iteration 6 RMS(Cart)= 0.04578484 RMS(Int)= 0.01982157 Iteration 7 RMS(Cart)= 0.00970730 RMS(Int)= 0.01845964 Iteration 8 RMS(Cart)= 0.00007256 RMS(Int)= 0.01845955 Iteration 9 RMS(Cart)= 0.00000139 RMS(Int)= 0.01845955 Iteration 10 RMS(Cart)= 0.00000004 RMS(Int)= 0.01845955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4182 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4548 1.5481 3.3615 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4194 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4194 1.3335 1.5041 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R16 R(1,6) 2.4548 3.3615 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.7776 121.8681 115.8193 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.3717 121.6487 116.1284 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.5518 116.4826 106.6471 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2347 125.2888 125.2888 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3804 118.9704 115.7362 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3804 115.7362 118.9704 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7518 100.0 61.0465 estimate D2E/DX2 ! ! A8 A(2,3,13) 121.7776 115.8193 121.8681 estimate D2E/DX2 ! ! A9 A(2,3,14) 120.3717 116.1284 121.6487 estimate D2E/DX2 ! ! A10 A(4,3,13) 102.4941 108.1894 98.0353 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.6634 109.6059 111.9464 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.5518 106.6471 116.4826 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6714 100.0 61.0465 estimate D2E/DX2 ! ! A14 A(3,4,15) 113.3123 116.0092 111.9464 estimate D2E/DX2 ! ! A15 A(3,4,16) 104.9766 114.4381 98.0353 estimate D2E/DX2 ! ! A16 A(5,4,15) 118.1686 109.743 121.6487 estimate D2E/DX2 ! ! A17 A(5,4,16) 119.8118 109.7838 121.8681 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.7676 106.6471 116.4826 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2382 125.2888 125.2888 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3789 115.7362 118.9704 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3789 118.9704 115.7362 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.1686 121.6487 109.743 estimate D2E/DX2 ! ! A23 A(5,6,11) 119.8118 121.8681 109.7838 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.7676 116.4826 106.6471 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7518 61.0465 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 102.4941 98.0353 108.1894 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.6634 111.9464 109.6059 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6714 61.0465 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 113.3123 111.9464 116.0092 estimate D2E/DX2 ! ! A30 A(1,6,11) 104.9766 98.0353 114.4381 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -152.5853 179.5708 -125.5415 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 28.2111 0.3872 55.2513 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.2171 -0.7134 0.743 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.4207 -179.897 -178.4641 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.3837 -118.5178 -98.5361 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 152.5853 125.5415 -179.5708 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 0.2171 -0.743 0.7134 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8199 60.6893 80.6475 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -28.2111 -55.2513 -0.3872 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 179.4207 178.4641 179.897 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0091 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 116.7614 117.8853 115.0611 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -118.5188 -117.235 -122.0907 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 120.701 121.5641 122.0907 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.5467 -120.5506 -122.8482 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 2.1731 4.3291 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -119.0739 -122.5141 -115.0611 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -2.3216 -4.6289 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3981 120.2508 122.8482 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4301 118.5178 98.5361 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8211 -60.6893 -80.6475 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.0982 -3.9193 -0.7134 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.6506 176.8736 -179.897 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -149.5818 -120.8271 179.5708 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 31.167 59.9657 0.3872 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.0982 0.7134 3.9193 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 149.5818 -179.5708 120.8271 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.6506 179.897 -176.8736 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -31.167 -0.3872 -59.9657 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.3837 98.5361 118.5178 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8199 -80.6475 -60.6893 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0091 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -116.7614 -115.0611 -117.8853 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 118.5188 122.0907 117.235 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -120.701 -122.0907 -121.5641 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.5467 122.8482 120.5506 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -2.1731 0.0 -4.3291 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 119.0739 115.0611 122.5141 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 2.3217 0.0 4.6289 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3981 -122.8482 -120.2508 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4301 -98.5361 -118.5178 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8211 80.6475 60.6893 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598393 -2.524326 1.308764 2 6 0 -0.038293 -1.223903 1.388689 3 6 0 -0.700285 -0.024073 1.023488 4 6 0 0.904229 -0.168875 -0.828713 5 6 0 1.267051 -1.342585 -0.117709 6 6 0 1.006212 -2.671382 -0.543180 7 1 0 -0.272826 -3.332984 1.968578 8 1 0 0.989192 -1.140959 1.748651 9 1 0 1.777464 -1.212656 0.838730 10 1 0 0.530982 -2.817631 -1.516808 11 1 0 1.690034 -3.476483 -0.261262 12 1 0 -1.620098 -2.664777 0.946031 13 1 0 -0.446787 0.935729 1.481522 14 1 0 -1.726603 -0.051332 0.647840 15 1 0 0.427730 -0.283997 -1.805892 16 1 0 1.518557 0.731262 -0.741361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418168 0.000000 3 C 2.518537 1.418168 0.000000 4 C 3.517788 2.630267 2.454808 0.000000 5 C 2.628920 1.996808 2.628920 1.419424 0.000000 6 C 2.454808 2.630267 3.517788 2.520808 1.419424 7 H 1.093287 2.199886 3.467681 4.384277 3.268869 8 H 2.151193 1.091869 2.151193 2.755898 1.897672 9 H 2.754289 1.897249 2.754289 2.152298 1.091869 10 H 3.057021 3.362433 3.971535 2.762009 2.162183 11 H 2.934022 3.283834 4.391281 3.446703 2.180147 12 H 1.093244 2.184988 2.797388 3.968813 3.348935 13 H 3.467681 2.199886 1.093287 2.895269 3.268869 14 H 2.797388 2.184988 1.093244 3.019155 3.348935 15 H 3.971535 3.362433 3.057021 1.093244 2.162183 16 H 4.391281 3.283834 2.934022 1.093287 2.180147 6 7 8 9 10 6 C 0.000000 7 H 2.895269 0.000000 8 H 2.755898 2.538904 0.000000 9 H 2.152298 3.158487 1.206014 0.000000 10 H 1.093244 3.613808 3.699244 3.110983 0.000000 11 H 1.093287 2.974155 3.160000 2.518440 1.831360 12 H 3.019156 1.818583 3.126438 3.696430 3.273543 13 H 4.384277 4.299930 2.538904 3.158487 4.902421 14 H 3.968813 3.824534 3.126438 3.696430 4.175500 15 H 2.762009 4.902421 3.699244 3.110983 2.552163 16 H 3.446703 5.202972 3.160000 2.518440 3.764474 11 12 13 14 15 11 H 0.000000 12 H 3.615715 0.000000 13 H 5.202972 3.824534 0.000000 14 H 4.922554 2.632558 1.818583 0.000000 15 H 3.764474 4.175500 3.613808 3.273543 0.000000 16 H 4.238516 4.922554 2.974155 3.615715 1.831360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194463 -1.231239 1.259269 2 6 0 -0.416463 -1.002741 0.000000 3 6 0 0.194463 -1.231239 -1.259269 4 6 0 0.194463 1.223568 -1.260404 5 6 0 -0.416662 0.994067 0.000000 6 6 0 0.194463 1.223568 1.260404 7 1 0 -0.393584 -1.468172 2.149965 8 1 0 -1.434342 -0.607647 0.000000 9 1 0 -1.434306 0.598367 0.000000 10 1 0 1.198337 1.656204 1.276081 11 1 0 -0.420391 1.505704 2.119258 12 1 0 1.215779 -1.617046 1.316279 13 1 0 -0.393584 -1.468172 -2.149965 14 1 0 1.215779 -1.617046 -1.316279 15 1 0 1.198337 1.656204 -1.276081 16 1 0 -0.420391 1.505704 -2.119258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2829848 3.7898131 2.3181048 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5098874718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.414940297 A.U. after 14 cycles Convg = 0.2410D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17977 -11.17950 -11.17910 -11.17782 -11.17308 Alpha occ. eigenvalues -- -11.17277 -1.10862 -1.01530 -0.92299 -0.87823 Alpha occ. eigenvalues -- -0.82516 -0.70977 -0.66399 -0.60757 -0.60225 Alpha occ. eigenvalues -- -0.56667 -0.54000 -0.53496 -0.51144 -0.48771 Alpha occ. eigenvalues -- -0.44073 -0.26346 -0.25376 Alpha virt. eigenvalues -- 0.09393 0.11101 0.23666 0.29265 0.30367 Alpha virt. eigenvalues -- 0.31634 0.34645 0.34823 0.35787 0.36019 Alpha virt. eigenvalues -- 0.36740 0.39212 0.49027 0.50445 0.54134 Alpha virt. eigenvalues -- 0.58094 0.62166 0.83055 0.86475 0.94875 Alpha virt. eigenvalues -- 0.97390 0.97795 1.02913 1.03719 1.04142 Alpha virt. eigenvalues -- 1.04745 1.04813 1.10806 1.14818 1.21672 Alpha virt. eigenvalues -- 1.24706 1.24766 1.25248 1.30138 1.30971 Alpha virt. eigenvalues -- 1.34400 1.35428 1.35628 1.35714 1.36945 Alpha virt. eigenvalues -- 1.43327 1.45557 1.59679 1.61329 1.75950 Alpha virt. eigenvalues -- 1.76613 1.76814 2.05943 2.11233 2.31966 Alpha virt. eigenvalues -- 2.95177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245515 0.467853 -0.071221 -0.003847 -0.052466 0.034603 2 C 0.467853 5.862378 0.467853 -0.056946 -0.509129 -0.056946 3 C -0.071221 0.467853 5.245515 0.034603 -0.052466 -0.003847 4 C -0.003847 -0.056946 0.034603 5.271597 0.463521 -0.071139 5 C -0.052466 -0.509129 -0.052466 0.463521 5.850419 0.463521 6 C 0.034603 -0.056946 -0.003847 -0.071139 0.463521 5.271597 7 H 0.388504 -0.045924 0.001769 -0.000020 0.000571 -0.001404 8 H -0.044805 0.423636 -0.044805 0.002463 -0.052434 0.002463 9 H 0.002074 -0.054888 0.002074 -0.045636 0.424964 -0.045636 10 H -0.000492 0.001099 0.000117 0.000010 -0.054158 0.393676 11 H -0.001179 0.000710 -0.000014 0.001943 -0.049083 0.389735 12 H 0.391940 -0.050397 0.000450 0.000113 0.001030 -0.000655 13 H 0.001769 -0.045924 0.388504 -0.001404 0.000571 -0.000020 14 H 0.000450 -0.050397 0.391940 -0.000655 0.001030 0.000113 15 H 0.000117 0.001099 -0.000492 0.393676 -0.054158 0.000010 16 H -0.000014 0.000710 -0.001179 0.389735 -0.049083 0.001943 7 8 9 10 11 12 1 C 0.388504 -0.044805 0.002074 -0.000492 -0.001179 0.391940 2 C -0.045924 0.423636 -0.054888 0.001099 0.000710 -0.050397 3 C 0.001769 -0.044805 0.002074 0.000117 -0.000014 0.000450 4 C -0.000020 0.002463 -0.045636 0.000010 0.001943 0.000113 5 C 0.000571 -0.052434 0.424964 -0.054158 -0.049083 0.001030 6 C -0.001404 0.002463 -0.045636 0.393676 0.389735 -0.000655 7 H 0.468199 -0.001240 0.000148 0.000009 -0.000106 -0.026314 8 H -0.001240 0.501191 -0.030760 -0.000110 0.000146 0.001974 9 H 0.000148 -0.030760 0.508896 0.002182 -0.001441 -0.000103 10 H 0.000009 -0.000110 0.002182 0.477305 -0.025580 -0.000152 11 H -0.000106 0.000146 -0.001441 -0.025580 0.473145 0.000007 12 H -0.026314 0.001974 -0.000103 -0.000152 0.000007 0.471482 13 H -0.000043 -0.001240 0.000148 0.000001 0.000000 0.000010 14 H 0.000010 0.001974 -0.000103 -0.000015 0.000001 0.001436 15 H 0.000001 -0.000110 0.002182 0.001791 0.000008 -0.000015 16 H 0.000000 0.000146 -0.001441 0.000008 -0.000054 0.000001 13 14 15 16 1 C 0.001769 0.000450 0.000117 -0.000014 2 C -0.045924 -0.050397 0.001099 0.000710 3 C 0.388504 0.391940 -0.000492 -0.001179 4 C -0.001404 -0.000655 0.393676 0.389735 5 C 0.000571 0.001030 -0.054158 -0.049083 6 C -0.000020 0.000113 0.000010 0.001943 7 H -0.000043 0.000010 0.000001 0.000000 8 H -0.001240 0.001974 -0.000110 0.000146 9 H 0.000148 -0.000103 0.002182 -0.001441 10 H 0.000001 -0.000015 0.001791 0.000008 11 H 0.000000 0.000001 0.000008 -0.000054 12 H 0.000010 0.001436 -0.000015 0.000001 13 H 0.468199 -0.026314 0.000009 -0.000106 14 H -0.026314 0.471482 -0.000152 0.000007 15 H 0.000009 -0.000152 0.477305 -0.025580 16 H -0.000106 0.000007 -0.025580 0.473145 Mulliken atomic charges: 1 1 C -0.358800 2 C -0.354788 3 C -0.358800 4 C -0.378013 5 C -0.332649 6 C -0.378013 7 H 0.215839 8 H 0.241511 9 H 0.237340 10 H 0.204308 11 H 0.211765 12 H 0.209195 13 H 0.215839 14 H 0.209195 15 H 0.204308 16 H 0.211765 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066234 2 C -0.113278 3 C 0.066234 4 C 0.038060 5 C -0.095309 6 C 0.038060 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.8319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3815 Y= -0.0632 Z= 0.0000 Tot= 0.3867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9738 YY= -42.8159 ZZ= -37.0502 XY= -0.1853 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9728 YY= -3.8692 ZZ= 1.8964 XY= -0.1853 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2398 YYY= 0.6679 ZZZ= 0.0000 XYY= 6.7094 XXY= -0.0275 XXZ= 0.0000 XZZ= -3.4725 YZZ= -0.8320 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5458 YYYY= -427.4631 ZZZZ= -335.5254 XXXY= -0.2884 XXXZ= 0.0000 YYYX= -0.1171 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.9797 XXZZ= -72.4886 YYZZ= -106.1302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8548 N-N= 2.265098874718D+02 E-N=-9.906817690847D+02 KE= 2.308214422555D+02 Symmetry A' KE= 1.505332191603D+02 Symmetry A" KE= 8.028822309519D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771001 0.037364659 0.008473936 2 6 -0.125024522 0.007692955 0.112078454 3 6 0.004688897 -0.034235536 0.016643442 4 6 0.021099890 -0.040796951 0.003912040 5 6 0.090933078 -0.011739031 -0.135363164 6 6 0.017717905 0.042191210 -0.005556820 7 1 0.009701861 0.010540284 -0.016253824 8 1 -0.062859274 0.002806490 0.047048385 9 1 0.037426883 -0.006263478 -0.068262883 10 1 -0.001043551 0.002693961 0.014774860 11 1 -0.016763510 0.008821364 0.010444313 12 1 0.014132851 0.006313990 -0.001518996 13 1 0.010665730 -0.013111428 -0.013555189 14 1 0.014607687 -0.005337682 -0.000189553 15 1 -0.000959153 0.000622977 0.015011158 16 1 -0.016095772 -0.007563785 0.012313841 ------------------------------------------------------------------- Cartesian Forces: Max 0.135363164 RMS 0.040119076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101214710 RMS 0.036685618 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05080 0.01779 0.01832 0.01849 0.03198 Eigenvalues --- 0.03252 0.03706 0.03863 0.04921 0.04958 Eigenvalues --- 0.05037 0.00732 0.05140 0.06027 0.07431 Eigenvalues --- 0.07572 0.07666 0.08155 0.08372 0.08809 Eigenvalues --- 0.08858 0.10026 0.10222 0.12548 0.15994 Eigenvalues --- 0.15999 0.17462 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.34598 0.38211 0.40615 Eigenvalues --- 0.41951 0.426441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05447 0.00411 0.00301 -0.05447 0.00000 R6 R7 R8 R9 R10 1 0.57803 -0.00411 -0.00301 -0.05455 -0.00301 R11 R12 R13 R14 R15 1 -0.00411 0.05455 0.00000 0.00301 0.00411 R16 A1 A2 A3 A4 1 -0.57803 -0.01734 -0.01554 -0.02836 0.00000 A5 A6 A7 A8 A9 1 -0.00945 0.00945 -0.11279 0.01734 0.01554 A10 A11 A12 A13 A14 1 -0.03081 0.00939 0.02836 -0.11232 -0.00891 A15 A16 A17 A18 A19 1 -0.04870 0.03392 0.03486 0.02741 0.00000 A20 A21 A22 A23 A24 1 0.00945 -0.00945 -0.03392 -0.03486 -0.02741 A25 A26 A27 A28 A29 1 0.11279 0.03081 -0.00939 0.11232 0.00891 A30 D1 D2 D3 D4 1 0.04870 0.16065 0.16058 0.00309 0.00302 D5 D6 D7 D8 D9 1 0.05537 0.16065 0.00309 0.05530 0.16058 D10 D11 D12 D13 D14 1 0.00302 0.00004 -0.00820 -0.01392 0.00145 D15 D16 D17 D18 D19 1 -0.00680 -0.01252 0.02167 0.01343 0.00771 D20 D21 D22 D23 D24 1 -0.05526 -0.05519 0.01106 0.01112 -0.17491 D25 D26 D27 D28 D29 1 -0.17485 0.01106 -0.17491 0.01112 -0.17485 D30 D31 D32 D33 D34 1 0.05537 0.05530 0.00004 -0.00820 -0.01392 D35 D36 D37 D38 D39 1 0.00145 -0.00680 -0.01252 0.02167 0.01343 D40 D41 D42 1 0.00771 -0.05526 -0.05519 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05447 0.05447 0.00000 0.05080 2 R2 0.00411 0.00411 0.00027 0.01779 3 R3 0.00301 0.00301 -0.02454 0.01832 4 R4 -0.05447 -0.05447 -0.02430 0.01849 5 R5 0.00000 0.00000 -0.07016 0.03198 6 R6 0.57803 0.57803 -0.00453 0.03252 7 R7 -0.00411 -0.00411 0.00000 0.03706 8 R8 -0.00301 -0.00301 0.07157 0.03863 9 R9 -0.05455 -0.05455 -0.00583 0.04921 10 R10 -0.00301 -0.00301 0.00000 0.04958 11 R11 -0.00411 -0.00411 -0.00584 0.05037 12 R12 0.05455 0.05455 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05140 14 R14 0.00301 0.00301 0.00000 0.06027 15 R15 0.00411 0.00411 0.00000 0.07431 16 R16 -0.57803 -0.57803 -0.00428 0.07572 17 A1 -0.01734 -0.01734 0.00000 0.07666 18 A2 -0.01554 -0.01554 0.00116 0.08155 19 A3 -0.02836 -0.02836 -0.00661 0.08372 20 A4 0.00000 0.00000 0.00000 0.08809 21 A5 -0.00945 -0.00945 0.00000 0.08858 22 A6 0.00945 0.00945 -0.03494 0.10026 23 A7 -0.11279 -0.11279 -0.07702 0.10222 24 A8 0.01734 0.01734 0.00021 0.12548 25 A9 0.01554 0.01554 0.00000 0.15994 26 A10 -0.03081 -0.03081 0.00000 0.15999 27 A11 0.00939 0.00939 0.00000 0.17462 28 A12 0.02836 0.02836 0.06523 0.21947 29 A13 -0.11232 -0.11232 0.00000 0.34433 30 A14 -0.00891 -0.00891 -0.01041 0.34436 31 A15 -0.04870 -0.04870 0.00000 0.34436 32 A16 0.03392 0.03392 -0.01010 0.34436 33 A17 0.03486 0.03486 0.00000 0.34440 34 A18 0.02741 0.02741 -0.00924 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00945 0.00945 -0.00956 0.34440 37 A21 -0.00945 -0.00945 -0.02152 0.34598 38 A22 -0.03392 -0.03392 -0.02172 0.34598 39 A23 -0.03486 -0.03486 0.00052 0.38211 40 A24 -0.02741 -0.02741 0.00000 0.40615 41 A25 0.11279 0.11279 0.00000 0.41951 42 A26 0.03081 0.03081 -0.07409 0.42644 43 A27 -0.00939 -0.00939 0.000001000.00000 44 A28 0.11232 0.11232 0.000001000.00000 45 A29 0.00891 0.00891 0.000001000.00000 46 A30 0.04870 0.04870 0.000001000.00000 47 D1 0.16065 0.16065 0.000001000.00000 48 D2 0.16058 0.16058 0.000001000.00000 49 D3 0.00309 0.00309 0.000001000.00000 50 D4 0.00302 0.00302 0.000001000.00000 51 D5 0.05537 0.05537 0.000001000.00000 52 D6 0.16065 0.16065 0.000001000.00000 53 D7 0.00309 0.00309 0.000001000.00000 54 D8 0.05530 0.05530 0.000001000.00000 55 D9 0.16058 0.16058 0.000001000.00000 56 D10 0.00302 0.00302 0.000001000.00000 57 D11 0.00004 0.00004 0.000001000.00000 58 D12 -0.00820 -0.00820 0.000001000.00000 59 D13 -0.01392 -0.01392 0.000001000.00000 60 D14 0.00145 0.00145 0.000001000.00000 61 D15 -0.00680 -0.00680 0.000001000.00000 62 D16 -0.01252 -0.01252 0.000001000.00000 63 D17 0.02167 0.02167 0.000001000.00000 64 D18 0.01343 0.01343 0.000001000.00000 65 D19 0.00771 0.00771 0.000001000.00000 66 D20 -0.05526 -0.05526 0.000001000.00000 67 D21 -0.05519 -0.05519 0.000001000.00000 68 D22 0.01106 0.01106 0.000001000.00000 69 D23 0.01112 0.01112 0.000001000.00000 70 D24 -0.17491 -0.17491 0.000001000.00000 71 D25 -0.17485 -0.17485 0.000001000.00000 72 D26 0.01106 0.01106 0.000001000.00000 73 D27 -0.17491 -0.17491 0.000001000.00000 74 D28 0.01112 0.01112 0.000001000.00000 75 D29 -0.17485 -0.17485 0.000001000.00000 76 D30 0.05537 0.05537 0.000001000.00000 77 D31 0.05530 0.05530 0.000001000.00000 78 D32 0.00004 0.00004 0.000001000.00000 79 D33 -0.00820 -0.00820 0.000001000.00000 80 D34 -0.01392 -0.01392 0.000001000.00000 81 D35 0.00145 0.00145 0.000001000.00000 82 D36 -0.00680 -0.00680 0.000001000.00000 83 D37 -0.01252 -0.01252 0.000001000.00000 84 D38 0.02167 0.02167 0.000001000.00000 85 D39 0.01343 0.01343 0.000001000.00000 86 D40 0.00771 0.00771 0.000001000.00000 87 D41 -0.05526 -0.05526 0.000001000.00000 88 D42 -0.05519 -0.05519 0.000001000.00000 RFO step: Lambda0=5.080076301D-02 Lambda=-1.27096246D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05351255 RMS(Int)= 0.00130541 Iteration 2 RMS(Cart)= 0.00168469 RMS(Int)= 0.00027002 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00027001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67995 -0.07568 0.00000 -0.02580 -0.02561 2.65434 R2 2.06601 -0.01472 0.00000 -0.00588 -0.00588 2.06014 R3 2.06593 -0.01352 0.00000 -0.00539 -0.00539 2.06054 R4 2.67995 -0.07568 0.00000 -0.02546 -0.02561 2.65434 R5 2.06333 -0.04343 0.00000 -0.01725 -0.01725 2.04609 R6 4.63892 0.10121 0.00000 0.11294 0.11468 4.75359 R7 2.06601 -0.01472 0.00000 -0.00585 -0.00588 2.06014 R8 2.06593 -0.01352 0.00000 -0.00538 -0.00539 2.06054 R9 2.68232 -0.07246 0.00000 -0.02448 -0.02462 2.65771 R10 2.06593 -0.01307 0.00000 -0.00520 -0.00476 2.06117 R11 2.06601 -0.01429 0.00000 -0.00568 -0.00526 2.06076 R12 2.68232 -0.07246 0.00000 -0.02482 -0.02462 2.65771 R13 2.06333 -0.04305 0.00000 -0.01709 -0.01709 2.04624 R14 2.06593 -0.01307 0.00000 -0.00521 -0.00476 2.06117 R15 2.06601 -0.01429 0.00000 -0.00571 -0.00526 2.06076 R16 4.63892 0.10121 0.00000 0.11653 0.11468 4.75359 A1 2.12542 -0.00630 0.00000 -0.00489 -0.00530 2.12012 A2 2.10088 -0.00971 0.00000 -0.00673 -0.00617 2.09471 A3 1.96440 0.01258 0.00000 0.00725 0.00712 1.97152 A4 2.18576 0.05968 0.00000 0.02723 0.02721 2.21297 A5 2.04867 -0.02998 0.00000 -0.01372 -0.01384 2.03483 A6 2.04867 -0.02998 0.00000 -0.01378 -0.01384 2.03483 A7 1.40939 0.04669 0.00000 0.03996 0.03882 1.44821 A8 2.12542 -0.00630 0.00000 -0.00500 -0.00530 2.12012 A9 2.10088 -0.00971 0.00000 -0.00683 -0.00617 2.09471 A10 1.78886 0.01270 0.00000 0.01040 0.01055 1.79941 A11 1.93144 -0.05556 0.00000 -0.04243 -0.04234 1.88910 A12 1.96440 0.01258 0.00000 0.00708 0.00712 1.97152 A13 1.40798 0.04501 0.00000 0.03923 0.03867 1.44665 A14 1.97767 -0.05447 0.00000 -0.04202 -0.04113 1.93654 A15 1.83219 0.01405 0.00000 0.01065 0.01148 1.84367 A16 2.06243 -0.00941 0.00000 -0.00628 -0.00580 2.05663 A17 2.09111 -0.00576 0.00000 -0.00414 -0.00465 2.08646 A18 1.98562 0.01192 0.00000 0.00600 0.00531 1.99093 A19 2.18582 0.06049 0.00000 0.02783 0.02807 2.21389 A20 2.04865 -0.03037 0.00000 -0.01407 -0.01429 2.03436 A21 2.04865 -0.03037 0.00000 -0.01401 -0.01429 2.03436 A22 2.06243 -0.00941 0.00000 -0.00607 -0.00580 2.05663 A23 2.09111 -0.00576 0.00000 -0.00393 -0.00465 2.08646 A24 1.98562 0.01192 0.00000 0.00617 0.00531 1.99093 A25 1.40939 0.04669 0.00000 0.03926 0.03882 1.44821 A26 1.78886 0.01270 0.00000 0.01021 0.01055 1.79941 A27 1.93144 -0.05556 0.00000 -0.04237 -0.04234 1.88910 A28 1.40798 0.04501 0.00000 0.03853 0.03867 1.44665 A29 1.97767 -0.05447 0.00000 -0.04208 -0.04113 1.93654 A30 1.83219 0.01405 0.00000 0.01034 0.01148 1.84367 D1 -2.66312 -0.02812 0.00000 -0.03525 -0.03467 -2.69778 D2 0.49238 -0.00386 0.00000 -0.01116 -0.01125 0.48112 D3 -0.00379 -0.03324 0.00000 -0.04405 -0.04326 -0.04705 D4 -3.13148 -0.00897 0.00000 -0.01995 -0.01984 3.13186 D5 -1.89165 0.07159 0.00000 0.07087 0.07056 -1.82109 D6 2.66312 0.02812 0.00000 0.03425 0.03467 2.69778 D7 0.00379 0.03324 0.00000 0.04403 0.04326 0.04705 D8 1.23604 0.04732 0.00000 0.04678 0.04714 1.28318 D9 -0.49238 0.00386 0.00000 0.01016 0.01125 -0.48112 D10 3.13148 0.00897 0.00000 0.01994 0.01984 -3.13186 D11 0.00016 0.00043 0.00000 0.00034 0.00029 0.00045 D12 2.03787 0.00636 0.00000 0.00778 0.00699 2.04486 D13 -2.06854 -0.00270 0.00000 -0.00336 -0.00372 -2.07226 D14 2.10663 0.00075 0.00000 0.00104 0.00149 2.10812 D15 -2.13884 0.00669 0.00000 0.00848 0.00818 -2.13066 D16 0.03793 -0.00238 0.00000 -0.00266 -0.00252 0.03540 D17 -2.07823 -0.00381 0.00000 -0.00499 -0.00433 -2.08257 D18 -0.04052 0.00213 0.00000 0.00244 0.00236 -0.03816 D19 2.13625 -0.00694 0.00000 -0.00870 -0.00834 2.12791 D20 1.89246 -0.07104 0.00000 -0.07031 -0.07130 1.82117 D21 -1.23606 -0.04676 0.00000 -0.04618 -0.04617 -1.28223 D22 -0.05407 -0.03188 0.00000 -0.04244 -0.04427 -0.09834 D23 3.10059 -0.00761 0.00000 -0.01831 -0.01914 3.08145 D24 -2.61069 -0.02977 0.00000 -0.03623 -0.03667 -2.64736 D25 0.54397 -0.00549 0.00000 -0.01210 -0.01154 0.53243 D26 0.05407 0.03188 0.00000 0.04237 0.04427 0.09834 D27 2.61069 0.02977 0.00000 0.03732 0.03667 2.64736 D28 -3.10059 0.00761 0.00000 0.01824 0.01914 -3.08145 D29 -0.54397 0.00549 0.00000 0.01319 0.01154 -0.53243 D30 1.89165 -0.07159 0.00000 -0.07122 -0.07056 1.82109 D31 -1.23604 -0.04732 0.00000 -0.04712 -0.04714 -1.28318 D32 -0.00016 -0.00043 0.00000 -0.00034 -0.00029 -0.00045 D33 -2.03787 -0.00636 0.00000 -0.00773 -0.00699 -2.04486 D34 2.06854 0.00270 0.00000 0.00345 0.00372 2.07226 D35 -2.10663 -0.00075 0.00000 -0.00105 -0.00149 -2.10812 D36 2.13884 -0.00669 0.00000 -0.00844 -0.00818 2.13066 D37 -0.03793 0.00238 0.00000 0.00274 0.00252 -0.03540 D38 2.07823 0.00381 0.00000 0.00486 0.00433 2.08257 D39 0.04052 -0.00213 0.00000 -0.00253 -0.00236 0.03816 D40 -2.13625 0.00694 0.00000 0.00865 0.00834 -2.12791 D41 -1.89246 0.07104 0.00000 0.07066 0.07130 -1.82117 D42 1.23606 0.04676 0.00000 0.04653 0.04617 1.28223 Item Value Threshold Converged? Maximum Force 0.101215 0.000450 NO RMS Force 0.036686 0.000300 NO Maximum Displacement 0.226948 0.001800 NO RMS Displacement 0.053951 0.001200 NO Predicted change in Energy=-9.216661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615834 -2.518782 1.333905 2 6 0 -0.096759 -1.219002 1.452531 3 6 0 -0.717454 -0.025203 1.049390 4 6 0 0.927263 -0.172790 -0.848194 5 6 0 1.321918 -1.347899 -0.183875 6 6 0 1.029036 -2.670112 -0.563252 7 1 0 -0.298911 -3.321270 2.000282 8 1 0 0.898902 -1.130936 1.868747 9 1 0 1.882225 -1.220349 0.733891 10 1 0 0.515822 -2.825645 -1.513043 11 1 0 1.716728 -3.472043 -0.292721 12 1 0 -1.617210 -2.671533 0.930342 13 1 0 -0.472136 0.929389 1.515286 14 1 0 -1.724123 -0.048068 0.631007 15 1 0 0.411941 -0.276585 -1.803888 16 1 0 1.545809 0.722020 -0.771259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404614 0.000000 3 C 2.511815 1.404614 0.000000 4 C 3.556175 2.726998 2.515492 0.000000 5 C 2.725712 2.169581 2.725712 1.406397 0.000000 6 C 2.515492 2.726998 3.556175 2.515584 1.406397 7 H 1.090177 2.181841 3.455927 4.419304 3.360330 8 H 2.122875 1.082743 2.122875 2.881079 2.106958 9 H 2.878584 2.105428 2.878584 2.124223 1.082823 10 H 3.078948 3.428000 3.991179 2.765673 2.144811 11 H 2.999243 3.377992 4.428003 3.437568 2.163264 12 H 1.090390 2.166633 2.797641 3.985128 3.410565 13 H 3.455927 2.181841 1.090177 2.959588 3.360330 14 H 2.797641 2.166633 1.090390 3.038658 3.410565 15 H 3.991179 3.428000 3.078948 1.090725 2.144811 16 H 4.428003 3.377992 2.999243 1.090505 2.163264 6 7 8 9 10 6 C 0.000000 7 H 2.959588 0.000000 8 H 2.881079 2.499924 0.000000 9 H 2.124223 3.282526 1.504267 0.000000 10 H 1.090725 3.640451 3.802011 3.081030 0.000000 11 H 1.090505 3.056697 3.289614 2.480211 1.830080 12 H 3.038658 1.817923 3.095942 3.793491 3.247107 13 H 4.419304 4.281744 2.499924 3.282526 4.924137 14 H 3.985128 3.823610 3.095942 3.793491 4.162840 15 H 2.765673 4.924137 3.802011 3.081030 2.567701 16 H 3.437568 5.237616 3.289614 2.480211 3.767896 11 12 13 14 15 11 H 0.000000 12 H 3.640307 0.000000 13 H 5.237616 3.823610 0.000000 14 H 4.941288 2.642650 1.817923 0.000000 15 H 3.767896 4.162840 3.640451 3.247107 0.000000 16 H 4.224733 4.941288 3.056697 3.640307 1.830080 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191731 -1.261734 1.255907 2 6 0 -0.413092 -1.089032 0.000000 3 6 0 0.191731 -1.261734 -1.255907 4 6 0 0.191731 1.253758 -1.257792 5 6 0 -0.413175 1.080549 0.000000 6 6 0 0.191731 1.253758 1.257792 7 1 0 -0.394746 -1.509460 2.140872 8 1 0 -1.443725 -0.757177 0.000000 9 1 0 -1.443375 0.747090 0.000000 10 1 0 1.209988 1.643828 1.283851 11 1 0 -0.418931 1.547008 2.112367 12 1 0 1.225264 -1.603026 1.321325 13 1 0 -0.394746 -1.509460 -2.140872 14 1 0 1.225264 -1.603026 -1.321325 15 1 0 1.209988 1.643828 -1.283851 16 1 0 -0.418931 1.547008 -2.112367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2973440 3.5574192 2.2336500 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0723912602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.485709269 A.U. after 12 cycles Convg = 0.8515D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322598 0.028930311 0.001045094 2 6 -0.079146794 0.004705663 0.069510746 3 6 0.002635823 -0.027832292 0.007521646 4 6 0.012768299 -0.034560799 0.002337834 5 6 0.055491495 -0.007379018 -0.084491957 6 6 0.009928941 0.035112217 -0.005611783 7 1 0.009588370 0.008761579 -0.014962375 8 1 -0.029711098 0.001275382 0.021789751 9 1 0.017042096 -0.002942806 -0.031878621 10 1 -0.001087030 0.000845556 0.012949560 11 1 -0.015847084 0.007125237 0.010595523 12 1 0.011867828 0.004544169 -0.000968155 13 1 0.010397898 -0.011102861 -0.012695863 14 1 0.012202867 -0.003677127 -0.000030114 15 1 -0.001134235 0.002003903 0.012817394 16 1 -0.015319975 -0.005809114 0.012071318 ------------------------------------------------------------------- Cartesian Forces: Max 0.084491957 RMS 0.025308505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051995207 RMS 0.020244353 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05097 0.01804 0.01844 0.02027 0.03185 Eigenvalues --- 0.03344 0.04007 0.00687 0.05137 0.05200 Eigenvalues --- 0.05272 0.05356 0.06047 0.07074 0.07372 Eigenvalues --- 0.07732 0.07773 0.08003 0.08401 0.08510 Eigenvalues --- 0.08610 0.10181 0.12276 0.15985 0.15989 Eigenvalues --- 0.16726 0.17644 0.32950 0.34424 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.38430 0.40689 0.40718 Eigenvalues --- 0.42048 0.633561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05447 0.00411 0.00302 -0.05447 0.00000 R6 R7 R8 R9 R10 1 0.57893 -0.00411 -0.00302 -0.05461 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05461 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57893 -0.02041 -0.01404 -0.02849 0.00000 A5 A6 A7 A8 A9 1 -0.00936 0.00936 -0.11262 0.02041 0.01404 A10 A11 A12 A13 A14 1 -0.03230 0.00993 0.02849 -0.11212 -0.00858 A15 A16 A17 A18 A19 1 -0.05064 0.03277 0.03844 0.02717 0.00000 A20 A21 A22 A23 A24 1 0.00935 -0.00935 -0.03277 -0.03844 -0.02717 A25 A26 A27 A28 A29 1 0.11262 0.03230 -0.00993 0.11212 0.00858 A30 D1 D2 D3 D4 1 0.05064 0.16007 0.15989 0.00290 0.00272 D5 D6 D7 D8 D9 1 0.05454 0.16007 0.00290 0.05437 0.15989 D10 D11 D12 D13 D14 1 0.00272 0.00008 -0.00633 -0.01116 -0.00104 D15 D16 D17 D18 D19 1 -0.00746 -0.01228 0.01962 0.01320 0.00838 D20 D21 D22 D23 D24 1 -0.05444 -0.05426 0.01124 0.01142 -0.17418 D25 D26 D27 D28 D29 1 -0.17400 0.01124 -0.17418 0.01142 -0.17400 D30 D31 D32 D33 D34 1 0.05454 0.05437 0.00008 -0.00633 -0.01116 D35 D36 D37 D38 D39 1 -0.00104 -0.00746 -0.01228 0.01962 0.01320 D40 D41 D42 1 0.00838 -0.05444 -0.05426 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05447 0.05447 0.00000 0.05097 2 R2 0.00411 0.00411 0.00008 0.01804 3 R3 0.00302 0.00302 0.00038 0.01844 4 R4 -0.05447 -0.05447 0.00280 0.02027 5 R5 0.00000 0.00000 -0.00085 0.03185 6 R6 0.57893 0.57893 -0.01461 0.03344 7 R7 -0.00411 -0.00411 0.00000 0.04007 8 R8 -0.00302 -0.00302 0.00000 0.00687 9 R9 -0.05461 -0.05461 -0.01298 0.05137 10 R10 -0.00302 -0.00302 0.00000 0.05200 11 R11 -0.00411 -0.00411 -0.00573 0.05272 12 R12 0.05461 0.05461 0.00000 0.05356 13 R13 0.00000 0.00000 0.00000 0.06047 14 R14 0.00302 0.00302 0.00543 0.07074 15 R15 0.00411 0.00411 0.00000 0.07372 16 R16 -0.57893 -0.57893 0.00342 0.07732 17 A1 -0.02041 -0.02041 0.00000 0.07773 18 A2 -0.01404 -0.01404 0.00070 0.08003 19 A3 -0.02849 -0.02849 0.01102 0.08401 20 A4 0.00000 0.00000 0.00000 0.08510 21 A5 -0.00936 -0.00936 0.00000 0.08610 22 A6 0.00936 0.00936 0.00010 0.10181 23 A7 -0.11262 -0.11262 -0.00032 0.12276 24 A8 0.02041 0.02041 0.00000 0.15985 25 A9 0.01404 0.01404 0.00000 0.15989 26 A10 -0.03230 -0.03230 -0.02390 0.16726 27 A11 0.00993 0.00993 0.00000 0.17644 28 A12 0.02849 0.02849 0.00487 0.32950 29 A13 -0.11212 -0.11212 -0.01610 0.34424 30 A14 -0.00858 -0.00858 0.00000 0.34433 31 A15 -0.05064 -0.05064 0.00000 0.34436 32 A16 0.03277 0.03277 -0.00060 0.34436 33 A17 0.03844 0.03844 -0.00279 0.34439 34 A18 0.02717 0.02717 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00935 0.00935 -0.00068 0.34440 37 A21 -0.00935 -0.00935 0.00008 0.34598 38 A22 -0.03277 -0.03277 0.00062 0.38430 39 A23 -0.03844 -0.03844 -0.01978 0.40689 40 A24 -0.02717 -0.02717 0.00000 0.40718 41 A25 0.11262 0.11262 0.00000 0.42048 42 A26 0.03230 0.03230 0.08470 0.63356 43 A27 -0.00993 -0.00993 0.000001000.00000 44 A28 0.11212 0.11212 0.000001000.00000 45 A29 0.00858 0.00858 0.000001000.00000 46 A30 0.05064 0.05064 0.000001000.00000 47 D1 0.16007 0.16007 0.000001000.00000 48 D2 0.15989 0.15989 0.000001000.00000 49 D3 0.00290 0.00290 0.000001000.00000 50 D4 0.00272 0.00272 0.000001000.00000 51 D5 0.05454 0.05454 0.000001000.00000 52 D6 0.16007 0.16007 0.000001000.00000 53 D7 0.00290 0.00290 0.000001000.00000 54 D8 0.05437 0.05437 0.000001000.00000 55 D9 0.15989 0.15989 0.000001000.00000 56 D10 0.00272 0.00272 0.000001000.00000 57 D11 0.00008 0.00008 0.000001000.00000 58 D12 -0.00633 -0.00633 0.000001000.00000 59 D13 -0.01116 -0.01116 0.000001000.00000 60 D14 -0.00104 -0.00104 0.000001000.00000 61 D15 -0.00746 -0.00746 0.000001000.00000 62 D16 -0.01228 -0.01228 0.000001000.00000 63 D17 0.01962 0.01962 0.000001000.00000 64 D18 0.01320 0.01320 0.000001000.00000 65 D19 0.00838 0.00838 0.000001000.00000 66 D20 -0.05444 -0.05444 0.000001000.00000 67 D21 -0.05426 -0.05426 0.000001000.00000 68 D22 0.01124 0.01124 0.000001000.00000 69 D23 0.01142 0.01142 0.000001000.00000 70 D24 -0.17418 -0.17418 0.000001000.00000 71 D25 -0.17400 -0.17400 0.000001000.00000 72 D26 0.01124 0.01124 0.000001000.00000 73 D27 -0.17418 -0.17418 0.000001000.00000 74 D28 0.01142 0.01142 0.000001000.00000 75 D29 -0.17400 -0.17400 0.000001000.00000 76 D30 0.05454 0.05454 0.000001000.00000 77 D31 0.05437 0.05437 0.000001000.00000 78 D32 0.00008 0.00008 0.000001000.00000 79 D33 -0.00633 -0.00633 0.000001000.00000 80 D34 -0.01116 -0.01116 0.000001000.00000 81 D35 -0.00104 -0.00104 0.000001000.00000 82 D36 -0.00746 -0.00746 0.000001000.00000 83 D37 -0.01228 -0.01228 0.000001000.00000 84 D38 0.01962 0.01962 0.000001000.00000 85 D39 0.01320 0.01320 0.000001000.00000 86 D40 0.00838 0.00838 0.000001000.00000 87 D41 -0.05444 -0.05444 0.000001000.00000 88 D42 -0.05426 -0.05426 0.000001000.00000 RFO step: Lambda0=5.096849865D-02 Lambda=-2.37678940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.03774376 RMS(Int)= 0.00116159 Iteration 2 RMS(Cart)= 0.00122195 RMS(Int)= 0.00049241 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00049240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65434 -0.05200 0.00000 -0.03330 -0.03295 2.62138 R2 2.06014 -0.01281 0.00000 -0.01351 -0.01351 2.04663 R3 2.06054 -0.01118 0.00000 -0.01117 -0.01117 2.04937 R4 2.65434 -0.05200 0.00000 -0.03268 -0.03295 2.62138 R5 2.04609 -0.01884 0.00000 0.00018 0.00018 2.04627 R6 4.75359 0.04724 0.00000 -0.01177 -0.00857 4.74502 R7 2.06014 -0.01281 0.00000 -0.01346 -0.01351 2.04663 R8 2.06054 -0.01118 0.00000 -0.01113 -0.01117 2.04937 R9 2.65771 -0.04939 0.00000 -0.03092 -0.03119 2.62651 R10 2.06117 -0.01089 0.00000 -0.01075 -0.01006 2.05111 R11 2.06076 -0.01260 0.00000 -0.01325 -0.01258 2.04817 R12 2.65771 -0.04939 0.00000 -0.03154 -0.03119 2.62651 R13 2.04624 -0.01855 0.00000 0.00045 0.00045 2.04669 R14 2.06117 -0.01089 0.00000 -0.01078 -0.01006 2.05111 R15 2.06076 -0.01260 0.00000 -0.01329 -0.01258 2.04817 R16 4.75359 0.04724 0.00000 -0.00519 -0.00857 4.74502 A1 2.12012 -0.00402 0.00000 -0.00269 -0.00256 2.11756 A2 2.09471 -0.00405 0.00000 -0.00095 -0.00096 2.09375 A3 1.97152 0.00839 0.00000 0.01653 0.01595 1.98748 A4 2.21297 0.01981 0.00000 -0.03003 -0.03106 2.18191 A5 2.03483 -0.01016 0.00000 0.01404 0.01358 2.04841 A6 2.03483 -0.01016 0.00000 0.01393 0.01358 2.04841 A7 1.44821 0.02303 0.00000 0.03096 0.03114 1.47934 A8 2.12012 -0.00402 0.00000 -0.00292 -0.00256 2.11756 A9 2.09471 -0.00405 0.00000 -0.00111 -0.00096 2.09375 A10 1.79941 0.00440 0.00000 -0.02733 -0.02848 1.77093 A11 1.88910 -0.03015 0.00000 -0.03229 -0.03268 1.85641 A12 1.97152 0.00839 0.00000 0.01620 0.01595 1.98748 A13 1.44665 0.02168 0.00000 0.02949 0.03073 1.47738 A14 1.93654 -0.03018 0.00000 -0.03797 -0.03697 1.89957 A15 1.84367 0.00443 0.00000 -0.03333 -0.03320 1.81047 A16 2.05663 -0.00286 0.00000 0.00822 0.00798 2.06460 A17 2.08646 -0.00261 0.00000 0.00651 0.00635 2.09281 A18 1.99093 0.00749 0.00000 0.01072 0.00864 1.99958 A19 2.21389 0.02031 0.00000 -0.02900 -0.02972 2.18417 A20 2.03436 -0.01042 0.00000 0.01337 0.01270 2.04706 A21 2.03436 -0.01042 0.00000 0.01348 0.01270 2.04706 A22 2.05663 -0.00286 0.00000 0.00859 0.00798 2.06460 A23 2.08646 -0.00261 0.00000 0.00694 0.00635 2.09281 A24 1.99093 0.00749 0.00000 0.01103 0.00864 1.99958 A25 1.44821 0.02303 0.00000 0.02968 0.03114 1.47934 A26 1.79941 0.00440 0.00000 -0.02770 -0.02848 1.77093 A27 1.88910 -0.03015 0.00000 -0.03218 -0.03268 1.85641 A28 1.44665 0.02168 0.00000 0.02822 0.03073 1.47738 A29 1.93654 -0.03018 0.00000 -0.03807 -0.03697 1.89957 A30 1.84367 0.00443 0.00000 -0.03391 -0.03320 1.81047 D1 -2.69778 -0.02163 0.00000 -0.08693 -0.08506 -2.78284 D2 0.48112 -0.00439 0.00000 -0.01827 -0.01818 0.46295 D3 -0.04705 -0.01862 0.00000 -0.05184 -0.05029 -0.09734 D4 3.13186 -0.00138 0.00000 0.01682 0.01658 -3.13474 D5 -1.82109 0.04062 0.00000 0.07165 0.07039 -1.75071 D6 2.69778 0.02163 0.00000 0.08511 0.08506 2.78284 D7 0.04705 0.01862 0.00000 0.05181 0.05029 0.09734 D8 1.28318 0.02338 0.00000 0.00299 0.00351 1.28669 D9 -0.48112 0.00439 0.00000 0.01645 0.01818 -0.46295 D10 -3.13186 0.00138 0.00000 -0.01685 -0.01658 3.13474 D11 0.00045 0.00030 0.00000 0.00064 0.00055 0.00100 D12 2.04486 0.00349 0.00000 0.01813 0.01740 2.06226 D13 -2.07226 -0.00247 0.00000 -0.01313 -0.01267 -2.08493 D14 2.10812 0.00070 0.00000 0.00389 0.00368 2.11180 D15 -2.13066 0.00389 0.00000 0.02138 0.02054 -2.11012 D16 0.03540 -0.00207 0.00000 -0.00989 -0.00953 0.02587 D17 -2.08257 -0.00122 0.00000 -0.00633 -0.00596 -2.08853 D18 -0.03816 0.00197 0.00000 0.01116 0.01089 -0.02727 D19 2.12791 -0.00399 0.00000 -0.02011 -0.01918 2.10873 D20 1.82117 -0.04019 0.00000 -0.07049 -0.07161 1.74956 D21 -1.28223 -0.02296 0.00000 -0.00048 -0.00030 -1.28253 D22 -0.09834 -0.01704 0.00000 -0.04322 -0.04637 -0.14471 D23 3.08145 0.00019 0.00000 0.02680 0.02494 3.10639 D24 -2.64736 -0.02314 0.00000 -0.09242 -0.09246 -2.73982 D25 0.53243 -0.00591 0.00000 -0.02241 -0.02115 0.51128 D26 0.09834 0.01704 0.00000 0.04309 0.04637 0.14471 D27 2.64736 0.02314 0.00000 0.09440 0.09246 2.73982 D28 -3.08145 -0.00019 0.00000 -0.02693 -0.02494 -3.10639 D29 -0.53243 0.00591 0.00000 0.02438 0.02115 -0.51128 D30 1.82109 -0.04062 0.00000 -0.07227 -0.07039 1.75071 D31 -1.28318 -0.02338 0.00000 -0.00361 -0.00351 -1.28669 D32 -0.00045 -0.00030 0.00000 -0.00064 -0.00055 -0.00100 D33 -2.04486 -0.00349 0.00000 -0.01806 -0.01740 -2.06226 D34 2.07226 0.00247 0.00000 0.01326 0.01267 2.08493 D35 -2.10812 -0.00070 0.00000 -0.00388 -0.00368 -2.11180 D36 2.13066 -0.00389 0.00000 -0.02130 -0.02054 2.11012 D37 -0.03540 0.00207 0.00000 0.01003 0.00953 -0.02587 D38 2.08257 0.00122 0.00000 0.00611 0.00596 2.08853 D39 0.03816 -0.00197 0.00000 -0.01131 -0.01089 0.02727 D40 -2.12791 0.00399 0.00000 0.02002 0.01918 -2.10873 D41 -1.82117 0.04019 0.00000 0.07111 0.07161 -1.74956 D42 1.28223 0.02296 0.00000 0.00110 0.00030 1.28253 Item Value Threshold Converged? Maximum Force 0.051995 0.000450 NO RMS Force 0.020244 0.000300 NO Maximum Displacement 0.122152 0.001800 NO RMS Displacement 0.038048 0.001200 NO Predicted change in Energy=-3.009708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613602 -2.493653 1.329217 2 6 0 -0.105736 -1.214037 1.499250 3 6 0 -0.713168 -0.050479 1.050453 4 6 0 0.929820 -0.196381 -0.842746 5 6 0 1.369549 -1.347848 -0.200438 6 6 0 1.029639 -2.645772 -0.563273 7 1 0 -0.293577 -3.314750 1.958767 8 1 0 0.882191 -1.124242 1.933387 9 1 0 1.942534 -1.220640 0.709795 10 1 0 0.484284 -2.794852 -1.489804 11 1 0 1.671943 -3.471746 -0.280545 12 1 0 -1.596438 -2.632694 0.892409 13 1 0 -0.465916 0.914150 1.476255 14 1 0 -1.699952 -0.092646 0.602592 15 1 0 0.382767 -0.303795 -1.774031 16 1 0 1.501083 0.720872 -0.758918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387176 0.000000 3 C 2.461041 1.387176 0.000000 4 C 3.518101 2.755530 2.510956 0.000000 5 C 2.754197 2.254620 2.754197 1.389891 0.000000 6 C 2.510956 2.755530 3.518101 2.467303 1.389891 7 H 1.083028 2.158573 3.414170 4.366853 3.361080 8 H 2.116059 1.082838 2.116059 2.927475 2.200165 9 H 2.921999 2.195153 2.921999 2.117801 1.083059 10 H 3.040222 3.432426 3.926624 2.714634 2.130723 11 H 2.961708 3.380098 4.377828 3.405118 2.146812 12 H 1.084481 2.145469 2.733674 3.915145 3.412070 13 H 3.414170 2.158573 1.083028 2.925597 3.361080 14 H 2.733674 2.145469 1.084481 3.002576 3.412070 15 H 3.926624 3.432426 3.040222 1.085402 2.130723 16 H 4.377828 3.380098 2.961708 1.083846 2.146812 6 7 8 9 10 6 C 0.000000 7 H 2.925597 0.000000 8 H 2.927475 2.486242 0.000000 9 H 2.117801 3.308386 1.621974 0.000000 10 H 1.085402 3.573235 3.829818 3.072926 0.000000 11 H 1.083846 2.983695 3.322044 2.474160 1.825110 12 H 3.002576 1.816527 3.082639 3.814652 3.167118 13 H 4.366853 4.259826 2.486242 3.308386 4.843251 14 H 3.915145 3.768163 3.082639 3.814652 4.055974 15 H 2.714634 4.843251 3.829818 3.072926 2.509274 16 H 3.405118 5.185833 3.322044 2.474160 3.732075 11 12 13 14 15 11 H 0.000000 12 H 3.572414 0.000000 13 H 5.185833 3.768163 0.000000 14 H 4.854680 2.558623 1.816527 0.000000 15 H 3.732075 4.055974 3.573235 3.167118 0.000000 16 H 4.223278 4.854680 2.983695 3.572414 1.825110 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195890 -1.259065 1.230520 2 6 0 -0.431515 -1.130843 0.000000 3 6 0 0.195890 -1.259065 -1.230520 4 6 0 0.195890 1.251889 -1.233652 5 6 0 -0.431396 1.123777 0.000000 6 6 0 0.195890 1.251889 1.233652 7 1 0 -0.367316 -1.475497 2.129913 8 1 0 -1.467862 -0.816961 0.000000 9 1 0 -1.466484 0.805012 0.000000 10 1 0 1.222951 1.602319 1.254637 11 1 0 -0.385680 1.508086 2.111639 12 1 0 1.235273 -1.564679 1.279311 13 1 0 -0.367316 -1.475497 -2.129913 14 1 0 1.235273 -1.564679 -1.279311 15 1 0 1.222951 1.602319 -1.254637 16 1 0 -0.385680 1.508086 -2.111639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4031263 3.5126221 2.2557860 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9828406333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.517508041 A.U. after 12 cycles Convg = 0.4598D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003276170 0.014713236 -0.001157995 2 6 -0.058075541 0.003498061 0.051400931 3 6 0.004457916 -0.014284792 0.002150648 4 6 0.008190542 -0.019928941 0.003322435 5 6 0.040174687 -0.005441096 -0.062036693 6 6 0.006532466 0.020757436 -0.001319837 7 1 0.008185044 0.005012255 -0.011027199 8 1 -0.023651359 0.000914089 0.016458908 9 1 0.012852531 -0.002377325 -0.025426177 10 1 -0.001455985 0.000379331 0.009540706 11 1 -0.012126126 0.004305948 0.009434030 12 1 0.008046912 0.002945714 -0.000963609 13 1 0.008661930 -0.006689737 -0.009692015 14 1 0.008266020 -0.002430818 -0.000350152 15 1 -0.001508191 0.001660362 0.009394542 16 1 -0.011827015 -0.003033724 0.010271479 ------------------------------------------------------------------- Cartesian Forces: Max 0.062036693 RMS 0.018170058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032307606 RMS 0.014478919 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05060 0.01083 0.01814 0.01882 0.02302 Eigenvalues --- 0.03263 0.04111 0.05058 0.00660 0.05413 Eigenvalues --- 0.05453 0.05563 0.06054 0.07383 0.07479 Eigenvalues --- 0.07750 0.07892 0.07932 0.08143 0.08357 Eigenvalues --- 0.08459 0.10208 0.12224 0.15556 0.15902 Eigenvalues --- 0.15912 0.17495 0.32847 0.34433 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34480 0.34598 0.38508 0.40349 0.40624 Eigenvalues --- 0.42106 0.604651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05417 0.00411 0.00302 -0.05417 0.00000 R6 R7 R8 R9 R10 1 0.57732 -0.00411 -0.00302 -0.05443 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05443 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57732 -0.01922 -0.01226 -0.02754 0.00000 A5 A6 A7 A8 A9 1 -0.00933 0.00933 -0.11293 0.01922 0.01226 A10 A11 A12 A13 A14 1 -0.03058 0.00844 0.02754 -0.11187 -0.00971 A15 A16 A17 A18 A19 1 -0.04869 0.03020 0.03659 0.02375 0.00000 A20 A21 A22 A23 A24 1 0.00929 -0.00929 -0.03020 -0.03659 -0.02375 A25 A26 A27 A28 A29 1 0.11293 0.03058 -0.00844 0.11187 0.00971 A30 D1 D2 D3 D4 1 0.04869 0.16110 0.16060 0.00350 0.00300 D5 D6 D7 D8 D9 1 0.05764 0.16110 0.00350 0.05714 0.16060 D10 D11 D12 D13 D14 1 0.00300 0.00020 -0.00621 -0.01051 -0.00113 D15 D16 D17 D18 D19 1 -0.00755 -0.01184 0.01915 0.01274 0.00844 D20 D21 D22 D23 D24 1 -0.05731 -0.05679 0.01127 0.01180 -0.17586 D25 D26 D27 D28 D29 1 -0.17533 0.01127 -0.17586 0.01180 -0.17533 D30 D31 D32 D33 D34 1 0.05764 0.05714 0.00020 -0.00621 -0.01051 D35 D36 D37 D38 D39 1 -0.00113 -0.00755 -0.01184 0.01915 0.01274 D40 D41 D42 1 0.00844 -0.05731 -0.05679 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05417 0.05417 0.00000 0.05060 2 R2 0.00411 0.00411 -0.02185 0.01083 3 R3 0.00302 0.00302 -0.00023 0.01814 4 R4 -0.05417 -0.05417 0.00011 0.01882 5 R5 0.00000 0.00000 0.00844 0.02302 6 R6 0.57732 0.57732 -0.00016 0.03263 7 R7 -0.00411 -0.00411 0.00000 0.04111 8 R8 -0.00302 -0.00302 0.01047 0.05058 9 R9 -0.05443 -0.05443 0.00000 0.00660 10 R10 -0.00302 -0.00302 0.00000 0.05413 11 R11 -0.00411 -0.00411 0.00014 0.05453 12 R12 0.05443 0.05443 0.00000 0.05563 13 R13 0.00000 0.00000 0.00000 0.06054 14 R14 0.00302 0.00302 0.00000 0.07383 15 R15 0.00411 0.00411 0.00314 0.07479 16 R16 -0.57732 -0.57732 -0.00603 0.07750 17 A1 -0.01922 -0.01922 0.00000 0.07892 18 A2 -0.01226 -0.01226 0.00078 0.07932 19 A3 -0.02754 -0.02754 -0.00599 0.08143 20 A4 0.00000 0.00000 0.00000 0.08357 21 A5 -0.00933 -0.00933 0.00000 0.08459 22 A6 0.00933 0.00933 0.00004 0.10208 23 A7 -0.11293 -0.11293 0.00015 0.12224 24 A8 0.01922 0.01922 -0.01818 0.15556 25 A9 0.01226 0.01226 0.00000 0.15902 26 A10 -0.03058 -0.03058 0.00000 0.15912 27 A11 0.00844 0.00844 0.00000 0.17495 28 A12 0.02754 0.02754 0.00419 0.32847 29 A13 -0.11187 -0.11187 -0.00353 0.34433 30 A14 -0.00971 -0.00971 0.00000 0.34433 31 A15 -0.04869 -0.04869 0.00000 0.34436 32 A16 0.03020 0.03020 0.00011 0.34436 33 A17 0.03659 0.03659 0.00000 0.34440 34 A18 0.02375 0.02375 0.00058 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00929 0.00929 -0.00958 0.34480 37 A21 -0.00929 -0.00929 0.00024 0.34598 38 A22 -0.03020 -0.03020 -0.00008 0.38508 39 A23 -0.03659 -0.03659 -0.00507 0.40349 40 A24 -0.02375 -0.02375 0.00000 0.40624 41 A25 0.11293 0.11293 0.00000 0.42106 42 A26 0.03058 0.03058 0.05824 0.60465 43 A27 -0.00844 -0.00844 0.000001000.00000 44 A28 0.11187 0.11187 0.000001000.00000 45 A29 0.00971 0.00971 0.000001000.00000 46 A30 0.04869 0.04869 0.000001000.00000 47 D1 0.16110 0.16110 0.000001000.00000 48 D2 0.16060 0.16060 0.000001000.00000 49 D3 0.00350 0.00350 0.000001000.00000 50 D4 0.00300 0.00300 0.000001000.00000 51 D5 0.05764 0.05764 0.000001000.00000 52 D6 0.16110 0.16110 0.000001000.00000 53 D7 0.00350 0.00350 0.000001000.00000 54 D8 0.05714 0.05714 0.000001000.00000 55 D9 0.16060 0.16060 0.000001000.00000 56 D10 0.00300 0.00300 0.000001000.00000 57 D11 0.00020 0.00020 0.000001000.00000 58 D12 -0.00621 -0.00621 0.000001000.00000 59 D13 -0.01051 -0.01051 0.000001000.00000 60 D14 -0.00113 -0.00113 0.000001000.00000 61 D15 -0.00755 -0.00755 0.000001000.00000 62 D16 -0.01184 -0.01184 0.000001000.00000 63 D17 0.01915 0.01915 0.000001000.00000 64 D18 0.01274 0.01274 0.000001000.00000 65 D19 0.00844 0.00844 0.000001000.00000 66 D20 -0.05731 -0.05731 0.000001000.00000 67 D21 -0.05679 -0.05679 0.000001000.00000 68 D22 0.01127 0.01127 0.000001000.00000 69 D23 0.01180 0.01180 0.000001000.00000 70 D24 -0.17586 -0.17586 0.000001000.00000 71 D25 -0.17533 -0.17533 0.000001000.00000 72 D26 0.01127 0.01127 0.000001000.00000 73 D27 -0.17586 -0.17586 0.000001000.00000 74 D28 0.01180 0.01180 0.000001000.00000 75 D29 -0.17533 -0.17533 0.000001000.00000 76 D30 0.05764 0.05764 0.000001000.00000 77 D31 0.05714 0.05714 0.000001000.00000 78 D32 0.00020 0.00020 0.000001000.00000 79 D33 -0.00621 -0.00621 0.000001000.00000 80 D34 -0.01051 -0.01051 0.000001000.00000 81 D35 -0.00113 -0.00113 0.000001000.00000 82 D36 -0.00755 -0.00755 0.000001000.00000 83 D37 -0.01184 -0.01184 0.000001000.00000 84 D38 0.01915 0.01915 0.000001000.00000 85 D39 0.01274 0.01274 0.000001000.00000 86 D40 0.00844 0.00844 0.000001000.00000 87 D41 -0.05731 -0.05731 0.000001000.00000 88 D42 -0.05679 -0.05679 0.000001000.00000 RFO step: Lambda0=5.059556969D-02 Lambda=-2.47722085D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.04192702 RMS(Int)= 0.00133488 Iteration 2 RMS(Cart)= 0.00147057 RMS(Int)= 0.00046527 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00046526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62138 -0.02974 0.00000 -0.00105 -0.00032 2.62107 R2 2.04663 -0.00779 0.00000 -0.00407 -0.00407 2.04256 R3 2.04937 -0.00728 0.00000 -0.00467 -0.00467 2.04470 R4 2.62138 -0.02974 0.00000 0.00057 -0.00032 2.62107 R5 2.04627 -0.01490 0.00000 -0.00325 -0.00325 2.04302 R6 4.74502 0.03112 0.00000 -0.07511 -0.06668 4.67834 R7 2.04663 -0.00779 0.00000 -0.00395 -0.00407 2.04256 R8 2.04937 -0.00728 0.00000 -0.00458 -0.00467 2.04470 R9 2.62651 -0.02909 0.00000 -0.00179 -0.00231 2.62420 R10 2.05111 -0.00746 0.00000 -0.00493 -0.00339 2.04773 R11 2.04817 -0.00801 0.00000 -0.00431 -0.00279 2.04539 R12 2.62651 -0.02909 0.00000 -0.00342 -0.00231 2.62420 R13 2.04669 -0.01485 0.00000 -0.00358 -0.00358 2.04310 R14 2.05111 -0.00746 0.00000 -0.00502 -0.00339 2.04773 R15 2.04817 -0.00801 0.00000 -0.00444 -0.00279 2.04539 R16 4.74502 0.03112 0.00000 -0.05781 -0.06668 4.67834 A1 2.11756 -0.00246 0.00000 0.00366 0.00384 2.12140 A2 2.09375 -0.00281 0.00000 -0.00271 -0.00273 2.09102 A3 1.98748 0.00590 0.00000 0.00948 0.00891 1.99639 A4 2.18191 0.01344 0.00000 -0.02690 -0.02757 2.15434 A5 2.04841 -0.00730 0.00000 0.01129 0.01113 2.05954 A6 2.04841 -0.00730 0.00000 0.01101 0.01113 2.05954 A7 1.47934 0.01807 0.00000 0.03554 0.03371 1.51305 A8 2.11756 -0.00246 0.00000 0.00308 0.00384 2.12140 A9 2.09375 -0.00281 0.00000 -0.00308 -0.00273 2.09102 A10 1.77093 0.00307 0.00000 -0.02055 -0.02233 1.74860 A11 1.85641 -0.02395 0.00000 -0.03619 -0.03654 1.81988 A12 1.98748 0.00590 0.00000 0.00866 0.00891 1.99639 A13 1.47738 0.01751 0.00000 0.03590 0.03703 1.51440 A14 1.89957 -0.02448 0.00000 -0.04197 -0.03834 1.86123 A15 1.81047 0.00243 0.00000 -0.02673 -0.02486 1.78561 A16 2.06460 -0.00184 0.00000 0.00303 0.00236 2.06697 A17 2.09281 -0.00144 0.00000 0.00858 0.00810 2.10091 A18 1.99958 0.00543 0.00000 0.00671 0.00375 2.00332 A19 2.18417 0.01366 0.00000 -0.02735 -0.02767 2.15650 A20 2.04706 -0.00743 0.00000 0.01117 0.01061 2.05767 A21 2.04706 -0.00743 0.00000 0.01145 0.01061 2.05767 A22 2.06460 -0.00184 0.00000 0.00393 0.00236 2.06697 A23 2.09281 -0.00144 0.00000 0.00968 0.00810 2.10091 A24 1.99958 0.00543 0.00000 0.00742 0.00375 2.00332 A25 1.47934 0.01807 0.00000 0.03216 0.03371 1.51305 A26 1.77093 0.00307 0.00000 -0.02146 -0.02233 1.74860 A27 1.85641 -0.02395 0.00000 -0.03594 -0.03654 1.81988 A28 1.47738 0.01751 0.00000 0.03255 0.03703 1.51440 A29 1.89957 -0.02448 0.00000 -0.04226 -0.03834 1.86123 A30 1.81047 0.00243 0.00000 -0.02819 -0.02486 1.78561 D1 -2.78284 -0.01788 0.00000 -0.08027 -0.07597 -2.85881 D2 0.46295 -0.00381 0.00000 -0.02744 -0.02730 0.43565 D3 -0.09734 -0.01478 0.00000 -0.05126 -0.04733 -0.14467 D4 -3.13474 -0.00071 0.00000 0.00157 0.00134 -3.13339 D5 -1.75071 0.03231 0.00000 0.07284 0.07039 -1.68031 D6 2.78284 0.01788 0.00000 0.07545 0.07597 2.85881 D7 0.09734 0.01478 0.00000 0.05116 0.04733 0.14467 D8 1.28669 0.01824 0.00000 0.02002 0.02172 1.30841 D9 -0.46295 0.00381 0.00000 0.02263 0.02730 -0.43565 D10 3.13474 0.00071 0.00000 -0.00166 -0.00134 3.13339 D11 0.00100 0.00018 0.00000 -0.00007 -0.00027 0.00073 D12 2.06226 0.00226 0.00000 0.01204 0.01082 2.07308 D13 -2.08493 -0.00240 0.00000 -0.01626 -0.01572 -2.10065 D14 2.11180 0.00100 0.00000 0.00923 0.00902 2.12082 D15 -2.11012 0.00308 0.00000 0.02134 0.02010 -2.09002 D16 0.02587 -0.00158 0.00000 -0.00696 -0.00643 0.01944 D17 -2.08853 -0.00056 0.00000 -0.00477 -0.00405 -2.09258 D18 -0.02727 0.00153 0.00000 0.00734 0.00704 -0.02023 D19 2.10873 -0.00314 0.00000 -0.02096 -0.01949 2.08923 D20 1.74956 -0.03185 0.00000 -0.07172 -0.07524 1.67431 D21 -1.28253 -0.01798 0.00000 -0.01999 -0.01975 -1.30228 D22 -0.14471 -0.01322 0.00000 -0.04344 -0.05184 -0.19656 D23 3.10639 0.00066 0.00000 0.00830 0.00365 3.11003 D24 -2.73982 -0.01914 0.00000 -0.08186 -0.08219 -2.82201 D25 0.51128 -0.00527 0.00000 -0.03013 -0.02670 0.48458 D26 0.14471 0.01322 0.00000 0.04310 0.05184 0.19656 D27 2.73982 0.01914 0.00000 0.08713 0.08219 2.82201 D28 -3.10639 -0.00066 0.00000 -0.00865 -0.00365 -3.11003 D29 -0.51128 0.00527 0.00000 0.03538 0.02670 -0.48458 D30 1.75071 -0.03231 0.00000 -0.07456 -0.07039 1.68031 D31 -1.28669 -0.01824 0.00000 -0.02173 -0.02172 -1.30841 D32 -0.00100 -0.00018 0.00000 0.00006 0.00027 -0.00073 D33 -2.06226 -0.00226 0.00000 -0.01186 -0.01082 -2.07308 D34 2.08493 0.00240 0.00000 0.01657 0.01572 2.10065 D35 -2.11180 -0.00100 0.00000 -0.00920 -0.00902 -2.12082 D36 2.11012 -0.00308 0.00000 -0.02111 -0.02010 2.09002 D37 -0.02587 0.00158 0.00000 0.00731 0.00643 -0.01944 D38 2.08853 0.00056 0.00000 0.00419 0.00405 2.09258 D39 0.02727 -0.00153 0.00000 -0.00772 -0.00704 0.02023 D40 -2.10873 0.00314 0.00000 0.02071 0.01949 -2.08923 D41 -1.74956 0.03185 0.00000 0.07344 0.07524 -1.67431 D42 1.28253 0.01798 0.00000 0.02169 0.01975 1.30228 Item Value Threshold Converged? Maximum Force 0.032308 0.000450 NO RMS Force 0.014479 0.000300 NO Maximum Displacement 0.140245 0.001800 NO RMS Displacement 0.041518 0.001200 NO Predicted change in Energy=-2.036346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601946 -2.485524 1.316051 2 6 0 -0.106056 -1.209517 1.538975 3 6 0 -0.700776 -0.060398 1.039347 4 6 0 0.920285 -0.205006 -0.826181 5 6 0 1.411379 -1.346899 -0.207062 6 6 0 1.019290 -2.634438 -0.548986 7 1 0 -0.283921 -3.328219 1.913560 8 1 0 0.863770 -1.116525 2.007601 9 1 0 2.014750 -1.220961 0.681193 10 1 0 0.439507 -2.773990 -1.453744 11 1 0 1.623844 -3.485069 -0.261810 12 1 0 -1.566250 -2.612579 0.842009 13 1 0 -0.456959 0.917838 1.429089 14 1 0 -1.667785 -0.121089 0.557732 15 1 0 0.339481 -0.319540 -1.733794 16 1 0 1.451899 0.734159 -0.743219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387009 0.000000 3 C 2.442860 1.387009 0.000000 4 C 3.479527 2.767017 2.475671 0.000000 5 C 2.769443 2.317353 2.769443 1.388669 0.000000 6 C 2.475671 2.767017 3.479527 2.447198 1.388669 7 H 1.080876 2.158899 3.408323 4.325593 3.361057 8 H 2.121490 1.081119 2.121490 2.977311 2.292963 9 H 2.974771 2.287737 2.974771 2.121839 1.081164 10 H 2.973147 3.420758 3.857373 2.687873 2.129634 11 H 2.905663 3.378389 4.338805 3.401812 2.149397 12 H 1.082008 2.141615 2.702150 3.842151 3.401290 13 H 3.408323 2.158899 1.080876 2.871206 3.361057 14 H 2.702150 2.141615 1.082008 2.936046 3.401290 15 H 3.857373 3.420758 2.973147 1.083610 2.129634 16 H 4.338805 3.378389 2.905663 1.082371 2.149397 6 7 8 9 10 6 C 0.000000 7 H 2.871206 0.000000 8 H 2.977311 2.493517 0.000000 9 H 2.121839 3.353081 1.759267 0.000000 10 H 1.083610 3.488445 3.861101 3.074289 0.000000 11 H 1.082371 2.897654 3.367186 2.483596 1.824553 12 H 2.936046 1.817892 3.082496 3.845261 3.052801 13 H 4.325593 4.277108 2.493517 3.353081 4.769064 14 H 3.842151 3.746870 3.082496 3.845261 3.940127 15 H 2.687873 4.769064 3.861101 3.074289 2.472400 16 H 3.401812 5.155042 3.367186 2.483596 3.719798 11 12 13 14 15 11 H 0.000000 12 H 3.486596 0.000000 13 H 5.155042 3.746870 0.000000 14 H 4.777325 2.509711 1.817892 0.000000 15 H 3.719798 3.940127 3.488445 3.052801 0.000000 16 H 4.250083 4.777325 2.897654 3.486596 1.824553 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200665 -1.241864 1.221430 2 6 0 -0.451503 -1.160743 0.000000 3 6 0 0.200665 -1.241864 -1.221430 4 6 0 0.200665 1.233806 -1.223599 5 6 0 -0.451446 1.156610 0.000000 6 6 0 0.200665 1.233806 1.223599 7 1 0 -0.338148 -1.433845 2.138554 8 1 0 -1.496673 -0.884267 0.000000 9 1 0 -1.495290 0.875000 0.000000 10 1 0 1.238820 1.544104 1.236200 11 1 0 -0.352561 1.463742 2.125041 12 1 0 1.248741 -1.508624 1.254855 13 1 0 -0.338148 -1.433845 -2.138554 14 1 0 1.248741 -1.508624 -1.254855 15 1 0 1.238820 1.544104 -1.236200 16 1 0 -0.352561 1.463742 -2.125041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4191246 3.5283660 2.2816480 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3084286358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.537614076 A.U. after 12 cycles Convg = 0.4633D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008011104 0.012786294 -0.001402792 2 6 -0.054555311 0.001993540 0.036957501 3 6 0.009024809 -0.012088318 0.001435375 4 6 0.008019375 -0.015199442 0.006152446 5 6 0.026199901 -0.005280849 -0.055640869 6 6 0.006715824 0.016787491 0.002502772 7 1 0.006766175 0.004665064 -0.008491137 8 1 -0.017848546 0.000612469 0.011742830 9 1 0.009241691 -0.001788780 -0.018978299 10 1 -0.001118154 0.000422810 0.008373857 11 1 -0.009900249 0.004603051 0.007963391 12 1 0.006403035 0.002311788 -0.000475859 13 1 0.007196575 -0.005896212 -0.007286107 14 1 0.006572132 -0.001837587 -0.000002420 15 1 -0.001157279 0.001382858 0.008264317 16 1 -0.009571081 -0.003474176 0.008884994 ------------------------------------------------------------------- Cartesian Forces: Max 0.055640869 RMS 0.015185226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026746353 RMS 0.011783100 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.05016 0.01363 0.01807 0.01917 0.02204 Eigenvalues --- 0.03365 0.04221 0.00647 0.05553 0.05570 Eigenvalues --- 0.05659 0.05723 0.06122 0.07409 0.07579 Eigenvalues --- 0.07805 0.07911 0.08001 0.08193 0.08266 Eigenvalues --- 0.08279 0.10105 0.12374 0.15661 0.15768 Eigenvalues --- 0.15803 0.17461 0.32835 0.34433 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34474 0.34598 0.38514 0.40408 0.40527 Eigenvalues --- 0.42159 0.603221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05402 0.00411 0.00302 -0.05402 0.00000 R6 R7 R8 R9 R10 1 0.57668 -0.00411 -0.00302 -0.05442 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05442 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57668 -0.01859 -0.01020 -0.02664 0.00000 A5 A6 A7 A8 A9 1 -0.00946 0.00946 -0.11193 0.01859 0.01020 A10 A11 A12 A13 A14 1 -0.02934 0.00695 0.02664 -0.11068 -0.01097 A15 A16 A17 A18 A19 1 -0.04752 0.02797 0.03608 0.02112 0.00000 A20 A21 A22 A23 A24 1 0.00938 -0.00938 -0.02797 -0.03608 -0.02112 A25 A26 A27 A28 A29 1 0.11193 0.02934 -0.00695 0.11068 0.01097 A30 D1 D2 D3 D4 1 0.04752 0.16189 0.16112 0.00408 0.00331 D5 D6 D7 D8 D9 1 0.05971 0.16189 0.00408 0.05894 0.16112 D10 D11 D12 D13 D14 1 0.00331 0.00030 -0.00577 -0.00939 -0.00165 D15 D16 D17 D18 D19 1 -0.00772 -0.01134 0.01833 0.01226 0.00863 D20 D21 D22 D23 D24 1 -0.05923 -0.05840 0.01105 0.01187 -0.17689 D25 D26 D27 D28 D29 1 -0.17607 0.01105 -0.17689 0.01187 -0.17607 D30 D31 D32 D33 D34 1 0.05971 0.05894 0.00030 -0.00577 -0.00939 D35 D36 D37 D38 D39 1 -0.00165 -0.00772 -0.01134 0.01833 0.01226 D40 D41 D42 1 0.00863 -0.05923 -0.05840 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05402 0.05402 0.00000 0.05016 2 R2 0.00411 0.00411 -0.01967 0.01363 3 R3 0.00302 0.00302 -0.00018 0.01807 4 R4 -0.05402 -0.05402 0.00064 0.01917 5 R5 0.00000 0.00000 0.00043 0.02204 6 R6 0.57668 0.57668 -0.00081 0.03365 7 R7 -0.00411 -0.00411 0.00000 0.04221 8 R8 -0.00302 -0.00302 0.00000 0.00647 9 R9 -0.05442 -0.05442 0.01053 0.05553 10 R10 -0.00302 -0.00302 0.00000 0.05570 11 R11 -0.00411 -0.00411 0.00245 0.05659 12 R12 0.05442 0.05442 0.00000 0.05723 13 R13 0.00000 0.00000 0.00000 0.06122 14 R14 0.00302 0.00302 0.00000 0.07409 15 R15 0.00411 0.00411 -0.00249 0.07579 16 R16 -0.57668 -0.57668 0.00369 0.07805 17 A1 -0.01859 -0.01859 0.00654 0.07911 18 A2 -0.01020 -0.01020 0.00000 0.08001 19 A3 -0.02664 -0.02664 0.00000 0.08193 20 A4 0.00000 0.00000 0.00175 0.08266 21 A5 -0.00946 -0.00946 0.00000 0.08279 22 A6 0.00946 0.00946 0.00003 0.10105 23 A7 -0.11193 -0.11193 0.00008 0.12374 24 A8 0.01859 0.01859 -0.01518 0.15661 25 A9 0.01020 0.01020 0.00000 0.15768 26 A10 -0.02934 -0.02934 0.00000 0.15803 27 A11 0.00695 0.00695 0.00000 0.17461 28 A12 0.02664 0.02664 0.00342 0.32835 29 A13 -0.11068 -0.11068 0.00000 0.34433 30 A14 -0.01097 -0.01097 -0.00269 0.34434 31 A15 -0.04752 -0.04752 0.00000 0.34436 32 A16 0.02797 0.02797 0.00046 0.34436 33 A17 0.03608 0.03608 0.00000 0.34440 34 A18 0.02112 0.02112 0.00068 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00938 0.00938 -0.00814 0.34474 37 A21 -0.00938 -0.00938 0.00008 0.34598 38 A22 -0.02797 -0.02797 0.00006 0.38514 39 A23 -0.03608 -0.03608 -0.00549 0.40408 40 A24 -0.02112 -0.02112 0.00000 0.40527 41 A25 0.11193 0.11193 0.00000 0.42159 42 A26 0.02934 0.02934 0.04623 0.60322 43 A27 -0.00695 -0.00695 0.000001000.00000 44 A28 0.11068 0.11068 0.000001000.00000 45 A29 0.01097 0.01097 0.000001000.00000 46 A30 0.04752 0.04752 0.000001000.00000 47 D1 0.16189 0.16189 0.000001000.00000 48 D2 0.16112 0.16112 0.000001000.00000 49 D3 0.00408 0.00408 0.000001000.00000 50 D4 0.00331 0.00331 0.000001000.00000 51 D5 0.05971 0.05971 0.000001000.00000 52 D6 0.16189 0.16189 0.000001000.00000 53 D7 0.00408 0.00408 0.000001000.00000 54 D8 0.05894 0.05894 0.000001000.00000 55 D9 0.16112 0.16112 0.000001000.00000 56 D10 0.00331 0.00331 0.000001000.00000 57 D11 0.00030 0.00030 0.000001000.00000 58 D12 -0.00577 -0.00577 0.000001000.00000 59 D13 -0.00939 -0.00939 0.000001000.00000 60 D14 -0.00165 -0.00165 0.000001000.00000 61 D15 -0.00772 -0.00772 0.000001000.00000 62 D16 -0.01134 -0.01134 0.000001000.00000 63 D17 0.01833 0.01833 0.000001000.00000 64 D18 0.01226 0.01226 0.000001000.00000 65 D19 0.00863 0.00863 0.000001000.00000 66 D20 -0.05923 -0.05923 0.000001000.00000 67 D21 -0.05840 -0.05840 0.000001000.00000 68 D22 0.01105 0.01105 0.000001000.00000 69 D23 0.01187 0.01187 0.000001000.00000 70 D24 -0.17689 -0.17689 0.000001000.00000 71 D25 -0.17607 -0.17607 0.000001000.00000 72 D26 0.01105 0.01105 0.000001000.00000 73 D27 -0.17689 -0.17689 0.000001000.00000 74 D28 0.01187 0.01187 0.000001000.00000 75 D29 -0.17607 -0.17607 0.000001000.00000 76 D30 0.05971 0.05971 0.000001000.00000 77 D31 0.05894 0.05894 0.000001000.00000 78 D32 0.00030 0.00030 0.000001000.00000 79 D33 -0.00577 -0.00577 0.000001000.00000 80 D34 -0.00939 -0.00939 0.000001000.00000 81 D35 -0.00165 -0.00165 0.000001000.00000 82 D36 -0.00772 -0.00772 0.000001000.00000 83 D37 -0.01134 -0.01134 0.000001000.00000 84 D38 0.01833 0.01833 0.000001000.00000 85 D39 0.01226 0.01226 0.000001000.00000 86 D40 0.00863 0.00863 0.000001000.00000 87 D41 -0.05923 -0.05923 0.000001000.00000 88 D42 -0.05840 -0.05840 0.000001000.00000 RFO step: Lambda0=5.016063705D-02 Lambda=-1.91263165D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.04171070 RMS(Int)= 0.00122560 Iteration 2 RMS(Cart)= 0.00142807 RMS(Int)= 0.00041352 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00041351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62107 -0.02566 0.00000 -0.00634 -0.00615 2.61491 R2 2.04256 -0.00634 0.00000 -0.00403 -0.00403 2.03853 R3 2.04470 -0.00577 0.00000 -0.00410 -0.00410 2.04060 R4 2.62107 -0.02566 0.00000 -0.00582 -0.00615 2.61491 R5 2.04302 -0.01087 0.00000 -0.00102 -0.00102 2.04200 R6 4.67834 0.02162 0.00000 -0.09147 -0.08873 4.58961 R7 2.04256 -0.00634 0.00000 -0.00399 -0.00403 2.03853 R8 2.04470 -0.00577 0.00000 -0.00407 -0.00410 2.04060 R9 2.62420 -0.02454 0.00000 -0.00587 -0.00598 2.61822 R10 2.04773 -0.00645 0.00000 -0.00465 -0.00423 2.04350 R11 2.04539 -0.00703 0.00000 -0.00453 -0.00409 2.04130 R12 2.62420 -0.02454 0.00000 -0.00640 -0.00598 2.61822 R13 2.04310 -0.01064 0.00000 -0.00073 -0.00073 2.04237 R14 2.04773 -0.00645 0.00000 -0.00468 -0.00423 2.04350 R15 2.04539 -0.00703 0.00000 -0.00457 -0.00409 2.04130 R16 4.67834 0.02162 0.00000 -0.08586 -0.08873 4.58961 A1 2.12140 -0.00213 0.00000 -0.00014 -0.00013 2.12127 A2 2.09102 -0.00200 0.00000 -0.00398 -0.00374 2.08728 A3 1.99639 0.00457 0.00000 0.00878 0.00838 2.00477 A4 2.15434 0.01031 0.00000 -0.02253 -0.02314 2.13121 A5 2.05954 -0.00591 0.00000 0.00715 0.00661 2.06615 A6 2.05954 -0.00591 0.00000 0.00706 0.00661 2.06615 A7 1.51305 0.01520 0.00000 0.03932 0.03938 1.55243 A8 2.12140 -0.00213 0.00000 -0.00032 -0.00013 2.12127 A9 2.09102 -0.00200 0.00000 -0.00408 -0.00374 2.08728 A10 1.74860 0.00228 0.00000 -0.01453 -0.01550 1.73311 A11 1.81988 -0.01969 0.00000 -0.03685 -0.03712 1.78276 A12 1.99639 0.00457 0.00000 0.00852 0.00838 2.00477 A13 1.51440 0.01449 0.00000 0.03970 0.04081 1.55521 A14 1.86123 -0.02046 0.00000 -0.04262 -0.04171 1.81952 A15 1.78561 0.00152 0.00000 -0.02003 -0.01993 1.76568 A16 2.06697 -0.00101 0.00000 0.00090 0.00095 2.06791 A17 2.10091 -0.00130 0.00000 0.00382 0.00366 2.10457 A18 2.00332 0.00422 0.00000 0.00675 0.00545 2.00877 A19 2.15650 0.01027 0.00000 -0.02421 -0.02486 2.13164 A20 2.05767 -0.00593 0.00000 0.00758 0.00692 2.06459 A21 2.05767 -0.00593 0.00000 0.00767 0.00692 2.06459 A22 2.06697 -0.00101 0.00000 0.00118 0.00095 2.06791 A23 2.10091 -0.00130 0.00000 0.00417 0.00366 2.10457 A24 2.00332 0.00422 0.00000 0.00695 0.00545 2.00877 A25 1.51305 0.01520 0.00000 0.03823 0.03938 1.55243 A26 1.74860 0.00228 0.00000 -0.01482 -0.01550 1.73311 A27 1.81988 -0.01969 0.00000 -0.03678 -0.03712 1.78276 A28 1.51440 0.01449 0.00000 0.03863 0.04081 1.55521 A29 1.86123 -0.02046 0.00000 -0.04273 -0.04171 1.81952 A30 1.78561 0.00152 0.00000 -0.02049 -0.01993 1.76568 D1 -2.85881 -0.01485 0.00000 -0.07042 -0.06880 -2.92762 D2 0.43565 -0.00247 0.00000 -0.00642 -0.00632 0.42933 D3 -0.14467 -0.01258 0.00000 -0.05564 -0.05434 -0.19901 D4 -3.13339 -0.00019 0.00000 0.00836 0.00814 -3.12525 D5 -1.68031 0.02675 0.00000 0.07587 0.07487 -1.60545 D6 2.85881 0.01485 0.00000 0.06885 0.06880 2.92762 D7 0.14467 0.01258 0.00000 0.05560 0.05434 0.19901 D8 1.30841 0.01436 0.00000 0.01188 0.01238 1.32079 D9 -0.43565 0.00247 0.00000 0.00485 0.00632 -0.42933 D10 3.13339 0.00019 0.00000 -0.00840 -0.00814 3.12525 D11 0.00073 0.00010 0.00000 -0.00059 -0.00064 0.00008 D12 2.07308 0.00150 0.00000 0.00842 0.00776 2.08083 D13 -2.10065 -0.00185 0.00000 -0.01198 -0.01176 -2.11240 D14 2.12082 0.00069 0.00000 0.00536 0.00530 2.12611 D15 -2.09002 0.00209 0.00000 0.01437 0.01370 -2.07632 D16 0.01944 -0.00126 0.00000 -0.00603 -0.00581 0.01363 D17 -2.09258 -0.00021 0.00000 -0.00366 -0.00320 -2.09577 D18 -0.02023 0.00119 0.00000 0.00535 0.00520 -0.01503 D19 2.08923 -0.00217 0.00000 -0.01505 -0.01431 2.07493 D20 1.67431 -0.02637 0.00000 -0.07589 -0.07675 1.59757 D21 -1.30228 -0.01424 0.00000 -0.01218 -0.01205 -1.31434 D22 -0.19656 -0.01085 0.00000 -0.04910 -0.05177 -0.24833 D23 3.11003 0.00128 0.00000 0.01460 0.01292 3.12296 D24 -2.82201 -0.01617 0.00000 -0.07554 -0.07534 -2.89735 D25 0.48458 -0.00404 0.00000 -0.01184 -0.01065 0.47393 D26 0.19656 0.01085 0.00000 0.04900 0.05177 0.24833 D27 2.82201 0.01617 0.00000 0.07727 0.07534 2.89735 D28 -3.11003 -0.00128 0.00000 -0.01472 -0.01292 -3.12296 D29 -0.48458 0.00404 0.00000 0.01355 0.01065 -0.47393 D30 1.68031 -0.02675 0.00000 -0.07646 -0.07487 1.60545 D31 -1.30841 -0.01436 0.00000 -0.01245 -0.01238 -1.32079 D32 -0.00073 -0.00010 0.00000 0.00059 0.00064 -0.00008 D33 -2.07308 -0.00150 0.00000 -0.00837 -0.00776 -2.08083 D34 2.10065 0.00185 0.00000 0.01208 0.01176 2.11240 D35 -2.12082 -0.00069 0.00000 -0.00535 -0.00530 -2.12611 D36 2.09002 -0.00209 0.00000 -0.01430 -0.01370 2.07632 D37 -0.01944 0.00126 0.00000 0.00614 0.00581 -0.01363 D38 2.09258 0.00021 0.00000 0.00348 0.00320 2.09577 D39 0.02023 -0.00119 0.00000 -0.00547 -0.00520 0.01503 D40 -2.08923 0.00217 0.00000 0.01497 0.01431 -2.07493 D41 -1.67431 0.02637 0.00000 0.07646 0.07675 -1.59757 D42 1.30228 0.01424 0.00000 0.01275 0.01205 1.31434 Item Value Threshold Converged? Maximum Force 0.026746 0.000450 NO RMS Force 0.011783 0.000300 NO Maximum Displacement 0.122149 0.001800 NO RMS Displacement 0.041729 0.001200 NO Predicted change in Energy=-1.672290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585578 -2.476384 1.297315 2 6 0 -0.112639 -1.205771 1.574163 3 6 0 -0.683556 -0.072173 1.022997 4 6 0 0.908063 -0.214307 -0.805992 5 6 0 1.448828 -1.346705 -0.218735 6 6 0 1.006177 -2.621847 -0.531294 7 1 0 -0.270215 -3.333412 1.871540 8 1 0 0.841515 -1.110056 2.072240 9 1 0 2.078574 -1.221840 0.650694 10 1 0 0.390359 -2.752904 -1.410477 11 1 0 1.580128 -3.489524 -0.240493 12 1 0 -1.529669 -2.594446 0.786625 13 1 0 -0.443330 0.914531 1.386854 14 1 0 -1.629359 -0.148214 0.507513 15 1 0 0.291792 -0.334234 -1.686445 16 1 0 1.407773 0.739768 -0.723051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383753 0.000000 3 C 2.421792 1.383753 0.000000 4 C 3.431014 2.773080 2.428715 0.000000 5 C 2.777300 2.381707 2.777300 1.385504 0.000000 6 C 2.428715 2.773080 3.431014 2.425146 1.385504 7 H 1.078743 2.154094 3.395078 4.276252 3.357286 8 H 2.122252 1.080579 2.122252 3.015131 2.381890 9 H 3.014914 2.377913 3.014914 2.123006 1.080777 10 H 2.891549 3.399221 3.776428 2.660431 2.125559 11 H 2.842814 3.372531 4.289401 3.390945 2.146948 12 H 1.079838 2.134622 2.670888 3.760855 3.382167 13 H 3.395078 2.154094 1.078743 2.812314 3.357286 14 H 2.670888 2.134622 1.079838 2.858002 3.382167 15 H 3.776428 3.399221 2.891549 1.081374 2.125559 16 H 4.289401 3.372531 2.842814 1.080208 2.146948 6 7 8 9 10 6 C 0.000000 7 H 2.812314 0.000000 8 H 3.015131 2.493900 0.000000 9 H 2.123006 3.386150 1.887751 0.000000 10 H 1.081374 3.397791 3.877087 3.072890 0.000000 11 H 1.080208 2.812263 3.399434 2.486977 1.824012 12 H 2.858002 1.819158 3.078755 3.862893 2.922135 13 H 4.276252 4.279008 2.493900 3.386150 4.687236 14 H 3.760855 3.722006 3.078755 3.862893 3.813444 15 H 2.660431 4.687236 3.877087 3.072890 2.436358 16 H 3.390945 5.112567 3.399434 2.486977 3.702221 11 12 13 14 15 11 H 0.000000 12 H 3.395140 0.000000 13 H 5.112567 3.722006 0.000000 14 H 4.693045 2.464121 1.819158 0.000000 15 H 3.702221 3.813444 3.397791 2.922135 0.000000 16 H 4.260220 4.693045 2.812263 3.395140 1.824012 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203760 -1.218246 1.210896 2 6 0 -0.465430 -1.191994 0.000000 3 6 0 0.203760 -1.218246 -1.210896 4 6 0 0.203760 1.210468 -1.212573 5 6 0 -0.466208 1.189713 0.000000 6 6 0 0.203760 1.210468 1.212573 7 1 0 -0.316586 -1.393213 2.139504 8 1 0 -1.517960 -0.947392 0.000000 9 1 0 -1.517827 0.940359 0.000000 10 1 0 1.251844 1.476660 1.218179 11 1 0 -0.326788 1.419016 2.130110 12 1 0 1.259217 -1.445432 1.232061 13 1 0 -0.316586 -1.393213 -2.139504 14 1 0 1.259217 -1.445432 -1.232061 15 1 0 1.251844 1.476660 -1.218179 16 1 0 -0.326788 1.419016 -2.130110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4521877 3.5639303 2.3172462 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1022079154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.554246442 A.U. after 12 cycles Convg = 0.4955D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010352741 0.008324312 -0.001405660 2 6 -0.046569612 0.000946736 0.024930733 3 6 0.011000394 -0.007567990 0.000407635 4 6 0.007214890 -0.009633617 0.007786836 5 6 0.015224512 -0.004668362 -0.046352765 6 6 0.006346074 0.011685655 0.005354330 7 1 0.005363970 0.003703047 -0.006371028 8 1 -0.014539654 0.000464801 0.009266786 9 1 0.007234442 -0.001475262 -0.015513598 10 1 -0.000874254 0.000077726 0.006775496 11 1 -0.007753428 0.003870499 0.006524635 12 1 0.004800158 0.001448980 -0.000094832 13 1 0.005702253 -0.004597858 -0.005423904 14 1 0.004901704 -0.001042805 0.000189478 15 1 -0.000927247 0.001378083 0.006627126 16 1 -0.007476944 -0.002913945 0.007298732 ------------------------------------------------------------------- Cartesian Forces: Max 0.046569612 RMS 0.012161270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021994323 RMS 0.009313315 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.04311 0.01118 0.01781 0.01946 0.02312 Eigenvalues --- 0.03506 0.00635 0.04397 0.05678 0.05718 Eigenvalues --- 0.05829 0.05867 0.06395 0.07460 0.07554 Eigenvalues --- 0.07743 0.07876 0.07911 0.08080 0.08276 Eigenvalues --- 0.08612 0.09875 0.12715 0.15548 0.15610 Eigenvalues --- 0.15795 0.17526 0.32822 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34483 0.34598 0.38504 0.40440 0.40557 Eigenvalues --- 0.42644 0.602731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00638 0.00000 0.00000 -0.00638 0.00000 R6 R7 R8 R9 R10 1 0.41681 0.00000 0.00000 0.00657 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00657 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41681 -0.06698 0.01019 -0.03565 0.00000 A5 A6 A7 A8 A9 1 0.01209 -0.01209 -0.12172 0.06698 -0.01019 A10 A11 A12 A13 A14 1 -0.14696 0.03932 0.03565 -0.03767 0.01359 A15 A16 A17 A18 A19 1 -0.03424 0.06660 -0.05124 0.01167 0.00000 A20 A21 A22 A23 A24 1 -0.00192 0.00192 -0.06660 0.05124 -0.01167 A25 A26 A27 A28 A29 1 0.12172 0.14696 -0.03932 0.03767 -0.01359 A30 D1 D2 D3 D4 1 0.03424 0.33067 0.33210 0.06212 0.06355 D5 D6 D7 D8 D9 1 0.08839 0.33067 0.06212 0.08981 0.33210 D10 D11 D12 D13 D14 1 0.06355 -0.03264 0.02762 0.03161 0.00163 D15 D16 D17 D18 D19 1 0.06189 0.06588 0.00275 0.06301 0.06700 D20 D21 D22 D23 D24 1 0.00027 0.00002 -0.00336 -0.00360 -0.06824 D25 D26 D27 D28 D29 1 -0.06848 -0.00336 -0.06824 -0.00360 -0.06848 D30 D31 D32 D33 D34 1 0.08839 0.08981 -0.03264 0.02762 0.03161 D35 D36 D37 D38 D39 1 0.00163 0.06189 0.06588 0.00275 0.06301 D40 D41 D42 1 0.06700 0.00027 0.00002 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8165 Tangent TS vect // Eig F Eigenval 1 R1 0.05395 0.00638 0.00000 0.04311 2 R2 0.00411 0.00000 -0.03263 0.01118 3 R3 0.00302 0.00000 -0.00020 0.01781 4 R4 -0.05395 -0.00638 -0.00014 0.01946 5 R5 0.00000 0.00000 0.00829 0.02312 6 R6 0.57629 0.41681 -0.00145 0.03506 7 R7 -0.00411 0.00000 0.00000 0.00635 8 R8 -0.00302 0.00000 0.00000 0.04397 9 R9 -0.05443 0.00657 0.00000 0.05678 10 R10 -0.00302 0.00000 0.01757 0.05718 11 R11 -0.00411 0.00000 0.00000 0.05829 12 R12 0.05443 -0.00657 0.00281 0.05867 13 R13 0.00000 0.00000 0.00000 0.06395 14 R14 0.00302 0.00000 0.00000 0.07460 15 R15 0.00411 0.00000 -0.00618 0.07554 16 R16 -0.57629 -0.41681 0.00237 0.07743 17 A1 -0.01914 -0.06698 0.00930 0.07876 18 A2 -0.00862 0.01019 0.00000 0.07911 19 A3 -0.02607 -0.03565 0.00000 0.08080 20 A4 0.00000 0.00000 0.00000 0.08276 21 A5 -0.00962 0.01209 0.00752 0.08612 22 A6 0.00962 -0.01209 0.00020 0.09875 23 A7 -0.11120 -0.12172 0.00004 0.12715 24 A8 0.01914 0.06698 0.00000 0.15548 25 A9 0.00862 -0.01019 0.00000 0.15610 26 A10 -0.02874 -0.14696 -0.02418 0.15795 27 A11 0.00580 0.03932 0.00000 0.17526 28 A12 0.02607 0.03565 0.00623 0.32822 29 A13 -0.10978 -0.03767 0.00295 0.34435 30 A14 -0.01199 0.01359 0.00000 0.34436 31 A15 -0.04695 -0.03424 0.00000 0.34436 32 A16 0.02599 0.06660 0.00168 0.34436 33 A17 0.03637 -0.05124 0.00125 0.34440 34 A18 0.01888 0.01167 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00950 -0.00192 -0.01277 0.34483 37 A21 -0.00950 0.00192 0.00019 0.34598 38 A22 -0.02599 -0.06660 -0.00009 0.38504 39 A23 -0.03637 0.05124 0.00000 0.40440 40 A24 -0.01888 -0.01167 -0.00635 0.40557 41 A25 0.11120 0.12172 0.00000 0.42644 42 A26 0.02874 0.14696 0.07179 0.60273 43 A27 -0.00580 -0.03932 0.000001000.00000 44 A28 0.10978 0.03767 0.000001000.00000 45 A29 0.01199 -0.01359 0.000001000.00000 46 A30 0.04695 0.03424 0.000001000.00000 47 D1 0.16236 0.33067 0.000001000.00000 48 D2 0.16122 0.33210 0.000001000.00000 49 D3 0.00460 0.06212 0.000001000.00000 50 D4 0.00346 0.06355 0.000001000.00000 51 D5 0.06132 0.08839 0.000001000.00000 52 D6 0.16236 0.33067 0.000001000.00000 53 D7 0.00460 0.06212 0.000001000.00000 54 D8 0.06018 0.08981 0.000001000.00000 55 D9 0.16122 0.33210 0.000001000.00000 56 D10 0.00346 0.06355 0.000001000.00000 57 D11 0.00033 -0.03264 0.000001000.00000 58 D12 -0.00514 0.02762 0.000001000.00000 59 D13 -0.00794 0.03161 0.000001000.00000 60 D14 -0.00267 0.00163 0.000001000.00000 61 D15 -0.00814 0.06189 0.000001000.00000 62 D16 -0.01094 0.06588 0.000001000.00000 63 D17 0.01734 0.00275 0.000001000.00000 64 D18 0.01186 0.06301 0.000001000.00000 65 D19 0.00907 0.06700 0.000001000.00000 66 D20 -0.06081 0.00027 0.000001000.00000 67 D21 -0.05961 0.00002 0.000001000.00000 68 D22 0.01079 -0.00336 0.000001000.00000 69 D23 0.01198 -0.00360 0.000001000.00000 70 D24 -0.17751 -0.06824 0.000001000.00000 71 D25 -0.17632 -0.06848 0.000001000.00000 72 D26 0.01079 -0.00336 0.000001000.00000 73 D27 -0.17751 -0.06824 0.000001000.00000 74 D28 0.01198 -0.00360 0.000001000.00000 75 D29 -0.17632 -0.06848 0.000001000.00000 76 D30 0.06132 0.08839 0.000001000.00000 77 D31 0.06018 0.08981 0.000001000.00000 78 D32 0.00033 -0.03264 0.000001000.00000 79 D33 -0.00514 0.02762 0.000001000.00000 80 D34 -0.00794 0.03161 0.000001000.00000 81 D35 -0.00267 0.00163 0.000001000.00000 82 D36 -0.00814 0.06189 0.000001000.00000 83 D37 -0.01094 0.06588 0.000001000.00000 84 D38 0.01734 0.00275 0.000001000.00000 85 D39 0.01186 0.06301 0.000001000.00000 86 D40 0.00907 0.06700 0.000001000.00000 87 D41 -0.06081 0.00027 0.000001000.00000 88 D42 -0.05961 0.00002 0.000001000.00000 RFO step: Lambda0=4.310869870D-02 Lambda=-3.89142146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04461009 RMS(Int)= 0.00120634 Iteration 2 RMS(Cart)= 0.00155365 RMS(Int)= 0.00036335 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00036335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 -0.01839 0.00000 -0.00524 -0.00524 2.60968 R2 2.03853 -0.00477 0.00000 -0.00480 -0.00480 2.03373 R3 2.04060 -0.00431 0.00000 -0.00461 -0.00461 2.03599 R4 2.61491 -0.01839 0.00000 -0.00524 -0.00524 2.60968 R5 2.04200 -0.00853 0.00000 -0.00191 -0.00191 2.04009 R6 4.58961 0.01437 0.00000 -0.09214 -0.09215 4.49746 R7 2.03853 -0.00477 0.00000 -0.00480 -0.00480 2.03373 R8 2.04060 -0.00431 0.00000 -0.00461 -0.00461 2.03599 R9 2.61822 -0.01778 0.00000 -0.00577 -0.00577 2.61245 R10 2.04350 -0.00502 0.00000 -0.00556 -0.00556 2.03794 R11 2.04130 -0.00547 0.00000 -0.00565 -0.00565 2.03564 R12 2.61822 -0.01778 0.00000 -0.00577 -0.00577 2.61245 R13 2.04237 -0.00843 0.00000 -0.00191 -0.00191 2.04046 R14 2.04350 -0.00502 0.00000 -0.00556 -0.00556 2.03794 R15 2.04130 -0.00547 0.00000 -0.00565 -0.00565 2.03564 R16 4.58961 0.01437 0.00000 -0.09215 -0.09215 4.49746 A1 2.12127 -0.00174 0.00000 -0.00073 -0.00084 2.12044 A2 2.08728 -0.00123 0.00000 -0.00353 -0.00307 2.08421 A3 2.00477 0.00327 0.00000 0.00804 0.00760 2.01237 A4 2.13121 0.00900 0.00000 -0.01645 -0.01685 2.11436 A5 2.06615 -0.00537 0.00000 0.00321 0.00275 2.06891 A6 2.06615 -0.00537 0.00000 0.00321 0.00275 2.06891 A7 1.55243 0.01248 0.00000 0.04202 0.04273 1.59516 A8 2.12127 -0.00174 0.00000 -0.00073 -0.00084 2.12044 A9 2.08728 -0.00123 0.00000 -0.00353 -0.00307 2.08421 A10 1.73311 0.00203 0.00000 -0.01023 -0.01071 1.72239 A11 1.78276 -0.01613 0.00000 -0.04359 -0.04379 1.73896 A12 2.00477 0.00327 0.00000 0.00804 0.00760 2.01237 A13 1.55521 0.01200 0.00000 0.04214 0.04289 1.59810 A14 1.81952 -0.01706 0.00000 -0.05154 -0.05189 1.76763 A15 1.76568 0.00114 0.00000 -0.01738 -0.01804 1.74763 A16 2.06791 -0.00040 0.00000 0.00176 0.00230 2.07021 A17 2.10457 -0.00101 0.00000 0.00377 0.00377 2.10834 A18 2.00877 0.00302 0.00000 0.00682 0.00589 2.01466 A19 2.13164 0.00900 0.00000 -0.01731 -0.01769 2.11395 A20 2.06459 -0.00540 0.00000 0.00339 0.00294 2.06753 A21 2.06459 -0.00540 0.00000 0.00339 0.00294 2.06753 A22 2.06791 -0.00040 0.00000 0.00176 0.00230 2.07021 A23 2.10457 -0.00101 0.00000 0.00377 0.00377 2.10834 A24 2.00877 0.00302 0.00000 0.00682 0.00589 2.01466 A25 1.55243 0.01248 0.00000 0.04202 0.04273 1.59516 A26 1.73311 0.00203 0.00000 -0.01023 -0.01071 1.72239 A27 1.78276 -0.01613 0.00000 -0.04359 -0.04379 1.73896 A28 1.55521 0.01200 0.00000 0.04214 0.04289 1.59810 A29 1.81952 -0.01706 0.00000 -0.05154 -0.05189 1.76763 A30 1.76568 0.00114 0.00000 -0.01738 -0.01804 1.74763 D1 -2.92762 -0.01203 0.00000 -0.06318 -0.06292 -2.99054 D2 0.42933 -0.00188 0.00000 -0.00949 -0.00943 0.41990 D3 -0.19901 -0.01044 0.00000 -0.05069 -0.05065 -0.24966 D4 -3.12525 -0.00030 0.00000 0.00301 0.00284 -3.12241 D5 -1.60545 0.02199 0.00000 0.07714 0.07688 -1.52856 D6 2.92762 0.01203 0.00000 0.06318 0.06292 2.99054 D7 0.19901 0.01044 0.00000 0.05069 0.05065 0.24966 D8 1.32079 0.01185 0.00000 0.02345 0.02339 1.34418 D9 -0.42933 0.00188 0.00000 0.00949 0.00943 -0.41990 D10 3.12525 0.00030 0.00000 -0.00301 -0.00284 3.12241 D11 0.00008 0.00010 0.00000 -0.00009 -0.00010 -0.00002 D12 2.08083 0.00095 0.00000 0.00724 0.00660 2.08743 D13 -2.11240 -0.00163 0.00000 -0.01151 -0.01138 -2.12378 D14 2.12611 0.00076 0.00000 0.00597 0.00601 2.13212 D15 -2.07632 0.00161 0.00000 0.01330 0.01270 -2.06362 D16 0.01363 -0.00098 0.00000 -0.00546 -0.00527 0.00836 D17 -2.09577 0.00006 0.00000 -0.00195 -0.00149 -2.09727 D18 -0.01503 0.00091 0.00000 0.00538 0.00521 -0.00982 D19 2.07493 -0.00167 0.00000 -0.01338 -0.01277 2.06216 D20 1.59757 -0.02167 0.00000 -0.07641 -0.07616 1.52141 D21 -1.31434 -0.01180 0.00000 -0.02372 -0.02367 -1.33801 D22 -0.24833 -0.00877 0.00000 -0.04116 -0.04112 -0.28944 D23 3.12296 0.00110 0.00000 0.01153 0.01137 3.13432 D24 -2.89735 -0.01324 0.00000 -0.07089 -0.07063 -2.96798 D25 0.47393 -0.00337 0.00000 -0.01821 -0.01814 0.45579 D26 0.24833 0.00877 0.00000 0.04116 0.04112 0.28944 D27 2.89735 0.01324 0.00000 0.07089 0.07063 2.96798 D28 -3.12296 -0.00110 0.00000 -0.01153 -0.01137 -3.13432 D29 -0.47393 0.00337 0.00000 0.01820 0.01814 -0.45579 D30 1.60545 -0.02199 0.00000 -0.07714 -0.07688 1.52856 D31 -1.32079 -0.01185 0.00000 -0.02345 -0.02339 -1.34418 D32 -0.00008 -0.00010 0.00000 0.00008 0.00010 0.00002 D33 -2.08083 -0.00095 0.00000 -0.00724 -0.00660 -2.08743 D34 2.11240 0.00163 0.00000 0.01151 0.01138 2.12378 D35 -2.12611 -0.00076 0.00000 -0.00597 -0.00601 -2.13212 D36 2.07632 -0.00161 0.00000 -0.01330 -0.01270 2.06362 D37 -0.01363 0.00098 0.00000 0.00546 0.00527 -0.00836 D38 2.09577 -0.00006 0.00000 0.00195 0.00149 2.09727 D39 0.01503 -0.00091 0.00000 -0.00538 -0.00521 0.00982 D40 -2.07493 0.00167 0.00000 0.01338 0.01277 -2.06216 D41 -1.59757 0.02167 0.00000 0.07641 0.07616 -1.52141 D42 1.31434 0.01180 0.00000 0.02372 0.02367 1.33801 Item Value Threshold Converged? Maximum Force 0.021994 0.000450 NO RMS Force 0.009313 0.000300 NO Maximum Displacement 0.134536 0.001800 NO RMS Displacement 0.044778 0.001200 NO Predicted change in Energy=-1.458030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567222 -2.469735 1.277536 2 6 0 -0.126820 -1.202724 1.605927 3 6 0 -0.664545 -0.081603 1.005052 4 6 0 0.896744 -0.221160 -0.785778 5 6 0 1.481866 -1.347560 -0.238035 6 6 0 0.994159 -2.611555 -0.513037 7 1 0 -0.254483 -3.335649 1.834849 8 1 0 0.804147 -1.103456 2.143433 9 1 0 2.146451 -1.224399 0.604018 10 1 0 0.335620 -2.738598 -1.357547 11 1 0 1.542178 -3.490577 -0.217417 12 1 0 -1.485411 -2.584307 0.725637 13 1 0 -0.427493 0.909715 1.350458 14 1 0 -1.583873 -0.168221 0.449965 15 1 0 0.237896 -0.340619 -1.631154 16 1 0 1.369651 0.742932 -0.700456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380982 0.000000 3 C 2.405597 1.380982 0.000000 4 C 3.384753 2.780541 2.379952 0.000000 5 C 2.784779 2.451336 2.784779 1.382450 0.000000 6 C 2.379952 2.780541 3.384753 2.407876 1.382450 7 H 1.076202 2.148969 3.383124 4.230018 3.356227 8 H 2.120648 1.079567 2.120648 3.060605 2.488028 9 H 3.060802 2.484362 3.060802 2.121270 1.079766 10 H 2.798405 3.369709 3.693485 2.641832 2.121833 11 H 2.779670 3.368146 4.240891 3.380636 2.143964 12 H 1.077400 2.128251 2.648664 3.680150 3.356031 13 H 3.383124 2.148969 1.076202 2.756082 3.356227 14 H 2.648664 2.128251 1.077400 2.771881 3.356031 15 H 3.693485 3.369709 2.798405 1.078431 2.121833 16 H 4.240891 3.368146 2.779670 1.077216 2.143964 6 7 8 9 10 6 C 0.000000 7 H 2.756082 0.000000 8 H 3.060605 2.489700 0.000000 9 H 2.121270 3.425902 2.046023 0.000000 10 H 1.078431 3.300922 3.892309 3.069144 0.000000 11 H 1.077216 2.731994 3.437535 2.485047 1.822403 12 H 2.771881 1.819354 3.073295 3.880021 2.771212 13 H 4.230018 4.276410 2.489700 3.425902 4.607149 14 H 3.680150 3.703752 3.073295 3.880021 3.682172 15 H 2.641832 4.607149 3.892309 3.069144 2.415515 16 H 3.380636 5.069557 3.437535 2.485047 3.690805 11 12 13 14 15 11 H 0.000000 12 H 3.298025 0.000000 13 H 5.069557 3.703752 0.000000 14 H 4.610384 2.433755 1.819354 0.000000 15 H 3.690805 3.682172 3.300922 2.771212 0.000000 16 H 4.264468 4.610384 2.731994 3.298025 1.822403 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204633 -1.193143 1.202798 2 6 0 -0.473080 -1.226207 0.000000 3 6 0 0.204633 -1.193143 -1.202798 4 6 0 0.204633 1.186809 -1.203938 5 6 0 -0.473772 1.225129 0.000000 6 6 0 0.204633 1.186809 1.203938 7 1 0 -0.301987 -1.356116 2.138205 8 1 0 -1.533874 -1.025752 0.000000 9 1 0 -1.533926 1.020270 0.000000 10 1 0 1.262233 1.397712 1.207758 11 1 0 -0.308123 1.375864 2.132234 12 1 0 1.266739 -1.373482 1.216877 13 1 0 -0.301987 -1.356116 -2.138205 14 1 0 1.266739 -1.373482 -1.216877 15 1 0 1.262233 1.397712 -1.207758 16 1 0 -0.308123 1.375864 -2.132234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4819628 3.6010413 2.3483080 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8949318743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.568862380 A.U. after 12 cycles Convg = 0.4854D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011929070 0.004888406 -0.001925005 2 6 -0.037941252 0.000154853 0.014908623 3 6 0.012300330 -0.004221677 -0.000885554 4 6 0.005162705 -0.005304364 0.009500555 5 6 0.006995237 -0.003929753 -0.036940112 6 6 0.004632652 0.007702230 0.008016517 7 1 0.004090879 0.002353795 -0.004168041 8 1 -0.011422425 0.000386729 0.007469159 9 1 0.005925592 -0.001158829 -0.012272790 10 1 -0.000655415 -0.000325790 0.004426362 11 1 -0.005236973 0.002538149 0.005110213 12 1 0.002829428 0.000619581 0.000188654 13 1 0.004304759 -0.002894464 -0.003569220 14 1 0.002868206 -0.000331950 0.000297222 15 1 -0.000720007 0.001259190 0.004245518 16 1 -0.005062786 -0.001736107 0.005597901 ------------------------------------------------------------------- Cartesian Forces: Max 0.037941252 RMS 0.009520310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017312515 RMS 0.007009692 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.04286 0.01429 0.01740 0.01969 0.02559 Eigenvalues --- 0.03647 0.00623 0.04564 0.05704 0.05836 Eigenvalues --- 0.05838 0.06046 0.06618 0.07436 0.07538 Eigenvalues --- 0.07714 0.07753 0.07816 0.07930 0.08441 Eigenvalues --- 0.08906 0.09575 0.13180 0.15322 0.15391 Eigenvalues --- 0.15768 0.17680 0.32782 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34492 0.34598 0.38507 0.40384 0.40626 Eigenvalues --- 0.42640 0.595191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00130 0.00000 0.00000 -0.00130 0.00000 R6 R7 R8 R9 R10 1 0.46962 0.00000 0.00000 0.00104 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00104 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46962 -0.00970 -0.02868 -0.03242 0.00000 A5 A6 A7 A8 A9 1 0.01141 -0.01141 -0.09925 0.00970 0.02868 A10 A11 A12 A13 A14 1 -0.11521 0.03313 0.03242 -0.08067 0.03560 A15 A16 A17 A18 A19 1 -0.08857 0.04307 -0.01180 0.02900 0.00000 A20 A21 A22 A23 A24 1 -0.00946 0.00946 -0.04307 0.01180 -0.02900 A25 A26 A27 A28 A29 1 0.09925 0.11521 -0.03313 0.08067 -0.03560 A30 D1 D2 D3 D4 1 0.08857 0.25687 0.25858 0.04446 0.04617 D5 D6 D7 D8 D9 1 0.05971 0.25687 0.04446 0.06142 0.25858 D10 D11 D12 D13 D14 1 0.04617 -0.00630 0.02345 0.03672 -0.03023 D15 D16 D17 D18 D19 1 -0.00048 0.01278 -0.01893 0.01082 0.02409 D20 D21 D22 D23 D24 1 -0.04171 -0.04320 -0.04378 -0.04526 -0.19757 D25 D26 D27 D28 D29 1 -0.19906 -0.04378 -0.19757 -0.04526 -0.19906 D30 D31 D32 D33 D34 1 0.05971 0.06142 -0.00630 0.02345 0.03672 D35 D36 D37 D38 D39 1 -0.03023 -0.00048 0.01278 -0.01893 0.01082 D40 D41 D42 1 0.02409 -0.04171 -0.04320 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9300 Tangent TS vect // Eig F Eigenval 1 R1 0.05393 0.00130 0.00000 0.04286 2 R2 0.00411 0.00000 -0.02727 0.01429 3 R3 0.00302 0.00000 -0.00099 0.01740 4 R4 -0.05393 -0.00130 -0.00028 0.01969 5 R5 0.00000 0.00000 0.01467 0.02559 6 R6 0.57632 0.46962 -0.00115 0.03647 7 R7 -0.00411 0.00000 0.00000 0.00623 8 R8 -0.00302 0.00000 0.00000 0.04564 9 R9 -0.05447 0.00104 0.00000 0.05704 10 R10 -0.00302 0.00000 0.00000 0.05836 11 R11 -0.00411 0.00000 -0.01492 0.05838 12 R12 0.05447 -0.00104 0.00064 0.06046 13 R13 0.00000 0.00000 0.00000 0.06618 14 R14 0.00302 0.00000 -0.00727 0.07436 15 R15 0.00411 0.00000 0.00000 0.07538 16 R16 -0.57632 -0.46962 0.00000 0.07714 17 A1 -0.02028 -0.00970 -0.00226 0.07753 18 A2 -0.00682 -0.02868 0.00440 0.07816 19 A3 -0.02541 -0.03242 0.00000 0.07930 20 A4 0.00000 0.00000 0.00000 0.08441 21 A5 -0.00970 0.01141 0.00704 0.08906 22 A6 0.00970 -0.01141 0.00052 0.09575 23 A7 -0.11063 -0.09925 -0.00013 0.13180 24 A8 0.02028 0.00970 0.00000 0.15322 25 A9 0.00682 0.02868 0.00000 0.15391 26 A10 -0.02855 -0.11521 -0.01702 0.15768 27 A11 0.00516 0.03313 0.00000 0.17680 28 A12 0.02541 0.03242 0.00595 0.32782 29 A13 -0.10909 -0.08067 0.00116 0.34435 30 A14 -0.01242 0.03560 0.00000 0.34436 31 A15 -0.04667 -0.08857 0.00000 0.34436 32 A16 0.02331 0.04307 -0.00111 0.34437 33 A17 0.03678 -0.01180 0.00081 0.34440 34 A18 0.01616 0.02900 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00953 -0.00946 -0.00806 0.34492 37 A21 -0.00953 0.00946 0.00014 0.34598 38 A22 -0.02331 -0.04307 -0.00018 0.38507 39 A23 -0.03678 0.01180 0.00000 0.40384 40 A24 -0.01616 -0.02900 -0.00203 0.40626 41 A25 0.11063 0.09925 0.00000 0.42640 42 A26 0.02855 0.11521 0.05113 0.59519 43 A27 -0.00516 -0.03313 0.000001000.00000 44 A28 0.10909 0.08067 0.000001000.00000 45 A29 0.01242 -0.03560 0.000001000.00000 46 A30 0.04667 0.08857 0.000001000.00000 47 D1 0.16257 0.25687 0.000001000.00000 48 D2 0.16112 0.25858 0.000001000.00000 49 D3 0.00483 0.04446 0.000001000.00000 50 D4 0.00337 0.04617 0.000001000.00000 51 D5 0.06219 0.05971 0.000001000.00000 52 D6 0.16257 0.25687 0.000001000.00000 53 D7 0.00483 0.04446 0.000001000.00000 54 D8 0.06073 0.06142 0.000001000.00000 55 D9 0.16112 0.25858 0.000001000.00000 56 D10 0.00337 0.04617 0.000001000.00000 57 D11 0.00034 -0.00630 0.000001000.00000 58 D12 -0.00416 0.02345 0.000001000.00000 59 D13 -0.00599 0.03672 0.000001000.00000 60 D14 -0.00421 -0.03023 0.000001000.00000 61 D15 -0.00871 -0.00048 0.000001000.00000 62 D16 -0.01054 0.01278 0.000001000.00000 63 D17 0.01600 -0.01893 0.000001000.00000 64 D18 0.01150 0.01082 0.000001000.00000 65 D19 0.00967 0.02409 0.000001000.00000 66 D20 -0.06166 -0.04171 0.000001000.00000 67 D21 -0.06017 -0.04320 0.000001000.00000 68 D22 0.01085 -0.04378 0.000001000.00000 69 D23 0.01235 -0.04526 0.000001000.00000 70 D24 -0.17788 -0.19757 0.000001000.00000 71 D25 -0.17638 -0.19906 0.000001000.00000 72 D26 0.01085 -0.04378 0.000001000.00000 73 D27 -0.17788 -0.19757 0.000001000.00000 74 D28 0.01235 -0.04526 0.000001000.00000 75 D29 -0.17638 -0.19906 0.000001000.00000 76 D30 0.06219 0.05971 0.000001000.00000 77 D31 0.06073 0.06142 0.000001000.00000 78 D32 0.00034 -0.00630 0.000001000.00000 79 D33 -0.00416 0.02345 0.000001000.00000 80 D34 -0.00599 0.03672 0.000001000.00000 81 D35 -0.00421 -0.03023 0.000001000.00000 82 D36 -0.00871 -0.00048 0.000001000.00000 83 D37 -0.01054 0.01278 0.000001000.00000 84 D38 0.01600 -0.01893 0.000001000.00000 85 D39 0.01150 0.01082 0.000001000.00000 86 D40 0.00967 0.02409 0.000001000.00000 87 D41 -0.06166 -0.04171 0.000001000.00000 88 D42 -0.06017 -0.04320 0.000001000.00000 RFO step: Lambda0=4.285501423D-02 Lambda=-3.02673439D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.04485070 RMS(Int)= 0.00106126 Iteration 2 RMS(Cart)= 0.00153269 RMS(Int)= 0.00026927 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00026926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 -0.01188 0.00000 -0.00172 -0.00172 2.60796 R2 2.03373 -0.00286 0.00000 -0.00274 -0.00274 2.03098 R3 2.03599 -0.00257 0.00000 -0.00260 -0.00260 2.03339 R4 2.60968 -0.01188 0.00000 -0.00172 -0.00172 2.60796 R5 2.04009 -0.00610 0.00000 -0.00122 -0.00122 2.03887 R6 4.49746 0.00828 0.00000 -0.10443 -0.10443 4.39303 R7 2.03373 -0.00286 0.00000 -0.00274 -0.00274 2.03098 R8 2.03599 -0.00257 0.00000 -0.00260 -0.00260 2.03339 R9 2.61245 -0.01163 0.00000 -0.00268 -0.00268 2.60977 R10 2.03794 -0.00303 0.00000 -0.00329 -0.00329 2.03465 R11 2.03564 -0.00333 0.00000 -0.00341 -0.00341 2.03223 R12 2.61245 -0.01163 0.00000 -0.00268 -0.00268 2.60977 R13 2.04046 -0.00606 0.00000 -0.00130 -0.00130 2.03916 R14 2.03794 -0.00303 0.00000 -0.00329 -0.00329 2.03465 R15 2.03564 -0.00333 0.00000 -0.00341 -0.00341 2.03223 R16 4.49746 0.00828 0.00000 -0.10443 -0.10443 4.39303 A1 2.12044 -0.00142 0.00000 -0.00174 -0.00191 2.11853 A2 2.08421 -0.00056 0.00000 -0.00203 -0.00150 2.08271 A3 2.01237 0.00209 0.00000 0.00499 0.00464 2.01701 A4 2.11436 0.00836 0.00000 -0.00532 -0.00559 2.10876 A5 2.06891 -0.00500 0.00000 -0.00237 -0.00266 2.06625 A6 2.06891 -0.00500 0.00000 -0.00237 -0.00266 2.06625 A7 1.59516 0.00958 0.00000 0.04251 0.04259 1.63775 A8 2.12044 -0.00142 0.00000 -0.00174 -0.00191 2.11853 A9 2.08421 -0.00056 0.00000 -0.00203 -0.00150 2.08271 A10 1.72239 0.00194 0.00000 -0.00467 -0.00481 1.71758 A11 1.73896 -0.01244 0.00000 -0.04324 -0.04329 1.69568 A12 2.01237 0.00209 0.00000 0.00499 0.00464 2.01701 A13 1.59810 0.00929 0.00000 0.04261 0.04271 1.64081 A14 1.76763 -0.01334 0.00000 -0.05188 -0.05204 1.71559 A15 1.74763 0.00111 0.00000 -0.01216 -0.01244 1.73519 A16 2.07021 0.00007 0.00000 0.00254 0.00316 2.07337 A17 2.10834 -0.00084 0.00000 0.00208 0.00205 2.11039 A18 2.01466 0.00187 0.00000 0.00430 0.00351 2.01817 A19 2.11395 0.00838 0.00000 -0.00567 -0.00592 2.10803 A20 2.06753 -0.00502 0.00000 -0.00227 -0.00253 2.06499 A21 2.06753 -0.00502 0.00000 -0.00227 -0.00253 2.06499 A22 2.07021 0.00007 0.00000 0.00254 0.00316 2.07337 A23 2.10834 -0.00084 0.00000 0.00208 0.00205 2.11039 A24 2.01466 0.00187 0.00000 0.00430 0.00351 2.01817 A25 1.59516 0.00958 0.00000 0.04251 0.04259 1.63775 A26 1.72239 0.00194 0.00000 -0.00467 -0.00481 1.71758 A27 1.73896 -0.01244 0.00000 -0.04324 -0.04329 1.69568 A28 1.59810 0.00929 0.00000 0.04261 0.04271 1.64081 A29 1.76763 -0.01334 0.00000 -0.05188 -0.05204 1.71559 A30 1.74763 0.00111 0.00000 -0.01216 -0.01244 1.73519 D1 -2.99054 -0.00920 0.00000 -0.05469 -0.05466 -3.04520 D2 0.41990 -0.00143 0.00000 -0.01160 -0.01161 0.40829 D3 -0.24966 -0.00841 0.00000 -0.05006 -0.05006 -0.29972 D4 -3.12241 -0.00064 0.00000 -0.00697 -0.00701 -3.12942 D5 -1.52856 0.01731 0.00000 0.07566 0.07562 -1.45295 D6 2.99054 0.00920 0.00000 0.05469 0.05466 3.04520 D7 0.24966 0.00841 0.00000 0.05006 0.05006 0.29972 D8 1.34418 0.00955 0.00000 0.03257 0.03257 1.37675 D9 -0.41990 0.00143 0.00000 0.01160 0.01161 -0.40829 D10 3.12241 0.00064 0.00000 0.00697 0.00701 3.12942 D11 -0.00002 0.00007 0.00000 0.00011 0.00009 0.00007 D12 2.08743 0.00049 0.00000 0.00565 0.00497 2.09239 D13 -2.12378 -0.00133 0.00000 -0.00995 -0.00994 -2.13372 D14 2.13212 0.00074 0.00000 0.00608 0.00623 2.13835 D15 -2.06362 0.00116 0.00000 0.01162 0.01110 -2.05252 D16 0.00836 -0.00066 0.00000 -0.00399 -0.00380 0.00456 D17 -2.09727 0.00021 0.00000 -0.00127 -0.00078 -2.09804 D18 -0.00982 0.00062 0.00000 0.00427 0.00410 -0.00572 D19 2.06216 -0.00119 0.00000 -0.01134 -0.01080 2.05135 D20 1.52141 -0.01708 0.00000 -0.07487 -0.07485 1.44656 D21 -1.33801 -0.00956 0.00000 -0.03337 -0.03338 -1.37139 D22 -0.28944 -0.00702 0.00000 -0.03981 -0.03983 -0.32927 D23 3.13432 0.00050 0.00000 0.00169 0.00164 3.13597 D24 -2.96798 -0.01018 0.00000 -0.06251 -0.06246 -3.03044 D25 0.45579 -0.00266 0.00000 -0.02101 -0.02099 0.43480 D26 0.28944 0.00702 0.00000 0.03981 0.03983 0.32927 D27 2.96798 0.01018 0.00000 0.06252 0.06246 3.03044 D28 -3.13432 -0.00050 0.00000 -0.00169 -0.00164 -3.13597 D29 -0.45579 0.00266 0.00000 0.02101 0.02099 -0.43480 D30 1.52856 -0.01731 0.00000 -0.07566 -0.07562 1.45295 D31 -1.34418 -0.00955 0.00000 -0.03257 -0.03257 -1.37675 D32 0.00002 -0.00007 0.00000 -0.00011 -0.00009 -0.00007 D33 -2.08743 -0.00049 0.00000 -0.00565 -0.00497 -2.09239 D34 2.12378 0.00133 0.00000 0.00995 0.00994 2.13372 D35 -2.13212 -0.00074 0.00000 -0.00608 -0.00623 -2.13835 D36 2.06362 -0.00116 0.00000 -0.01162 -0.01110 2.05252 D37 -0.00836 0.00066 0.00000 0.00399 0.00380 -0.00456 D38 2.09727 -0.00021 0.00000 0.00127 0.00078 2.09804 D39 0.00982 -0.00062 0.00000 -0.00427 -0.00410 0.00572 D40 -2.06216 0.00119 0.00000 0.01134 0.01080 -2.05135 D41 -1.52141 0.01708 0.00000 0.07487 0.07485 -1.44656 D42 1.33801 0.00956 0.00000 0.03337 0.03338 1.37139 Item Value Threshold Converged? Maximum Force 0.017313 0.000450 NO RMS Force 0.007010 0.000300 NO Maximum Displacement 0.126794 0.001800 NO RMS Displacement 0.044861 0.001200 NO Predicted change in Energy=-1.148887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546169 -2.468611 1.256077 2 6 0 -0.146687 -1.201028 1.627888 3 6 0 -0.643274 -0.085830 0.984204 4 6 0 0.883299 -0.222460 -0.763678 5 6 0 1.504170 -1.349366 -0.261831 6 6 0 0.980451 -2.606403 -0.491673 7 1 0 -0.234214 -3.337622 1.806160 8 1 0 0.755499 -1.097783 2.210530 9 1 0 2.208948 -1.228439 0.546295 10 1 0 0.280551 -2.736906 -1.299367 11 1 0 1.513435 -3.490559 -0.190508 12 1 0 -1.437473 -2.588269 0.665244 13 1 0 -0.407186 0.906808 1.321875 14 1 0 -1.535856 -0.174105 0.389791 15 1 0 0.182610 -0.333601 -1.573581 16 1 0 1.340758 0.746658 -0.673970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380070 0.000000 3 C 2.400206 1.380070 0.000000 4 C 3.341853 2.781736 2.324690 0.000000 5 C 2.785792 2.513636 2.785792 1.381032 0.000000 6 C 2.324690 2.781736 3.341853 2.401376 1.381032 7 H 1.074751 2.145804 3.378919 4.190124 3.354359 8 H 2.117661 1.078921 2.117661 3.102972 2.595451 9 H 3.103625 2.592221 3.103625 2.117869 1.079075 10 H 2.699211 3.333207 3.618888 2.640588 2.121082 11 H 2.716423 3.362220 4.198038 3.377287 2.142400 12 H 1.076022 2.125382 2.644747 3.608996 3.323794 13 H 3.378919 2.145804 1.074751 2.700024 3.354359 14 H 2.644747 2.125382 1.076022 2.680512 3.323794 15 H 3.618888 3.333207 2.699211 1.076690 2.121082 16 H 4.198038 3.362220 2.716423 1.075409 2.142400 6 7 8 9 10 6 C 0.000000 7 H 2.700024 0.000000 8 H 3.102972 2.481920 0.000000 9 H 2.117869 3.464817 2.213427 0.000000 10 H 1.076690 3.204706 3.902778 3.066049 0.000000 11 H 1.075409 2.657885 3.473446 2.478670 1.821419 12 H 2.680512 1.819629 3.068971 3.893542 2.614077 13 H 4.190124 4.275469 2.481920 3.464817 4.540984 14 H 3.608996 3.702461 3.068971 3.893542 3.566586 15 H 2.640588 4.540984 3.902778 3.066049 2.420880 16 H 3.377287 5.031195 3.473446 2.478670 3.694641 11 12 13 14 15 11 H 0.000000 12 H 3.202233 0.000000 13 H 5.031195 3.702461 0.000000 14 H 4.542444 2.431819 1.819629 0.000000 15 H 3.694641 3.566586 3.204706 2.614077 0.000000 16 H 4.268203 4.542444 2.657885 3.202233 1.821419 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202967 -1.164735 1.200103 2 6 0 -0.472220 -1.256763 0.000000 3 6 0 0.202967 -1.164735 -1.200103 4 6 0 0.202967 1.159955 -1.200688 5 6 0 -0.472462 1.256874 0.000000 6 6 0 0.202967 1.159955 1.200688 7 1 0 -0.298183 -1.322165 2.137735 8 1 0 -1.540901 -1.108460 0.000000 9 1 0 -1.540791 1.104967 0.000000 10 1 0 1.268346 1.315306 1.210440 11 1 0 -0.301367 1.335715 2.134102 12 1 0 1.270492 -1.298764 1.215909 13 1 0 -0.298183 -1.322165 -2.137735 14 1 0 1.270492 -1.298764 -1.215909 15 1 0 1.268346 1.315306 -1.210440 16 1 0 -0.301367 1.335715 -2.134102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4939136 3.6567433 2.3757209 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6579788005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.580373525 A.U. after 12 cycles Convg = 0.5329D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012031955 0.003552077 -0.002468551 2 6 -0.030320160 -0.000260597 0.008545472 3 6 0.012300517 -0.003037990 -0.001716631 4 6 0.003041800 -0.003218298 0.010099332 5 6 0.002461439 -0.003203165 -0.028952726 6 6 0.002680767 0.005640820 0.009088516 7 1 0.002827206 0.001613897 -0.002481616 8 1 -0.009244790 0.000326238 0.006161211 9 1 0.004975303 -0.000937883 -0.009996932 10 1 -0.000015396 -0.000507021 0.002504309 11 1 -0.003222836 0.001770825 0.003593971 12 1 0.001347909 0.000138205 0.000724346 13 1 0.002970333 -0.001898209 -0.002080888 14 1 0.001347959 0.000136969 0.000724487 15 1 -0.000079025 0.001054324 0.002326161 16 1 -0.003102982 -0.001170195 0.003929538 ------------------------------------------------------------------- Cartesian Forces: Max 0.030320160 RMS 0.007597189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013538809 RMS 0.005295171 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04247 0.01637 0.01688 0.01987 0.02687 Eigenvalues --- 0.03759 0.00614 0.04768 0.05665 0.05820 Eigenvalues --- 0.06098 0.06173 0.06773 0.07256 0.07405 Eigenvalues --- 0.07739 0.07781 0.07857 0.07857 0.08641 Eigenvalues --- 0.09105 0.09269 0.13686 0.15135 0.15198 Eigenvalues --- 0.15611 0.17934 0.32721 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34492 0.34598 0.38491 0.40363 0.40608 Eigenvalues --- 0.42606 0.589561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00065 0.00000 0.00000 -0.00065 0.00000 R6 R7 R8 R9 R10 1 0.45805 0.00000 0.00000 0.00003 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00003 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45805 0.00770 -0.03768 -0.03412 0.00000 A5 A6 A7 A8 A9 1 0.01243 -0.01243 -0.09148 -0.00770 0.03768 A10 A11 A12 A13 A14 1 -0.10887 0.03569 0.03412 -0.08449 0.03977 A15 A16 A17 A18 A19 1 -0.09839 0.04302 -0.01449 0.03356 0.00000 A20 A21 A22 A23 A24 1 -0.01202 0.01202 -0.04302 0.01449 -0.03356 A25 A26 A27 A28 A29 1 0.09148 0.10887 -0.03569 0.08449 -0.03977 A30 D1 D2 D3 D4 1 0.09839 0.24243 0.24459 0.04750 0.04966 D5 D6 D7 D8 D9 1 0.05303 0.24243 0.04750 0.05520 0.24459 D10 D11 D12 D13 D14 1 0.04966 -0.00261 0.03037 0.05111 -0.04938 D15 D16 D17 D18 D19 1 -0.01640 0.00434 -0.02952 0.00345 0.02419 D20 D21 D22 D23 D24 1 -0.04620 -0.04837 -0.05151 -0.05368 -0.21941 D25 D26 D27 D28 D29 1 -0.22159 -0.05151 -0.21941 -0.05368 -0.22159 D30 D31 D32 D33 D34 1 0.05303 0.05520 -0.00261 0.03037 0.05111 D35 D36 D37 D38 D39 1 -0.04938 -0.01640 0.00434 -0.02952 0.00345 D40 D41 D42 1 0.02419 -0.04620 -0.04837 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9213 Tangent TS vect // Eig F Eigenval 1 R1 0.05389 0.00065 0.00000 0.04247 2 R2 0.00411 0.00000 -0.02155 0.01637 3 R3 0.00302 0.00000 -0.00419 0.01688 4 R4 -0.05389 -0.00065 -0.00009 0.01987 5 R5 0.00000 0.00000 0.01473 0.02687 6 R6 0.57702 0.45805 -0.00100 0.03759 7 R7 -0.00411 0.00000 0.00000 0.00614 8 R8 -0.00302 0.00000 0.00000 0.04768 9 R9 -0.05448 0.00003 0.00000 0.05665 10 R10 -0.00302 0.00000 0.00000 0.05820 11 R11 -0.00411 0.00000 -0.01226 0.06098 12 R12 0.05448 -0.00003 -0.00179 0.06173 13 R13 0.00000 0.00000 0.00000 0.06773 14 R14 0.00302 0.00000 -0.00704 0.07256 15 R15 0.00411 0.00000 0.00000 0.07405 16 R16 -0.57702 -0.45805 0.00000 0.07739 17 A1 -0.02201 0.00770 0.00291 0.07781 18 A2 -0.00527 -0.03768 -0.00015 0.07857 19 A3 -0.02486 -0.03412 0.00000 0.07857 20 A4 0.00000 0.00000 0.00000 0.08641 21 A5 -0.00952 0.01243 -0.00523 0.09105 22 A6 0.00952 -0.01243 0.00182 0.09269 23 A7 -0.11021 -0.09148 -0.00027 0.13686 24 A8 0.02201 -0.00770 0.00000 0.15135 25 A9 0.00527 0.03768 0.00000 0.15198 26 A10 -0.02896 -0.10887 -0.01179 0.15611 27 A11 0.00527 0.03569 0.00000 0.17934 28 A12 0.02486 0.03412 0.00480 0.32721 29 A13 -0.10864 -0.08449 0.00062 0.34435 30 A14 -0.01210 0.03977 0.00000 0.34436 31 A15 -0.04698 -0.09839 0.00000 0.34436 32 A16 0.02085 0.04302 -0.00055 0.34437 33 A17 0.03779 -0.01449 0.00053 0.34440 34 A18 0.01373 0.03356 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00929 -0.01202 -0.00500 0.34492 37 A21 -0.00929 0.01202 0.00009 0.34598 38 A22 -0.02085 -0.04302 -0.00012 0.38491 39 A23 -0.03779 0.01449 0.00000 0.40363 40 A24 -0.01373 -0.03356 -0.00051 0.40608 41 A25 0.11021 0.09148 0.00000 0.42606 42 A26 0.02896 0.10887 0.03657 0.58956 43 A27 -0.00527 -0.03569 0.000001000.00000 44 A28 0.10864 0.08449 0.000001000.00000 45 A29 0.01210 -0.03977 0.000001000.00000 46 A30 0.04698 0.09839 0.000001000.00000 47 D1 0.16236 0.24243 0.000001000.00000 48 D2 0.16070 0.24459 0.000001000.00000 49 D3 0.00467 0.04750 0.000001000.00000 50 D4 0.00301 0.04966 0.000001000.00000 51 D5 0.06196 0.05303 0.000001000.00000 52 D6 0.16236 0.24243 0.000001000.00000 53 D7 0.00467 0.04750 0.000001000.00000 54 D8 0.06031 0.05520 0.000001000.00000 55 D9 0.16070 0.24459 0.000001000.00000 56 D10 0.00301 0.04966 0.000001000.00000 57 D11 0.00033 -0.00261 0.000001000.00000 58 D12 -0.00296 0.03037 0.000001000.00000 59 D13 -0.00369 0.05111 0.000001000.00000 60 D14 -0.00616 -0.04938 0.000001000.00000 61 D15 -0.00944 -0.01640 0.000001000.00000 62 D16 -0.01017 0.00434 0.000001000.00000 63 D17 0.01447 -0.02952 0.000001000.00000 64 D18 0.01118 0.00345 0.000001000.00000 65 D19 0.01045 0.02419 0.000001000.00000 66 D20 -0.06144 -0.04620 0.000001000.00000 67 D21 -0.05976 -0.04837 0.000001000.00000 68 D22 0.01124 -0.05151 0.000001000.00000 69 D23 0.01292 -0.05368 0.000001000.00000 70 D24 -0.17771 -0.21941 0.000001000.00000 71 D25 -0.17604 -0.22159 0.000001000.00000 72 D26 0.01124 -0.05151 0.000001000.00000 73 D27 -0.17771 -0.21941 0.000001000.00000 74 D28 0.01292 -0.05368 0.000001000.00000 75 D29 -0.17604 -0.22159 0.000001000.00000 76 D30 0.06196 0.05303 0.000001000.00000 77 D31 0.06031 0.05520 0.000001000.00000 78 D32 0.00033 -0.00261 0.000001000.00000 79 D33 -0.00296 0.03037 0.000001000.00000 80 D34 -0.00369 0.05111 0.000001000.00000 81 D35 -0.00616 -0.04938 0.000001000.00000 82 D36 -0.00944 -0.01640 0.000001000.00000 83 D37 -0.01017 0.00434 0.000001000.00000 84 D38 0.01447 -0.02952 0.000001000.00000 85 D39 0.01118 0.00345 0.000001000.00000 86 D40 0.01045 0.02419 0.000001000.00000 87 D41 -0.06144 -0.04620 0.000001000.00000 88 D42 -0.05976 -0.04837 0.000001000.00000 RFO step: Lambda0=4.247051969D-02 Lambda=-2.25778320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.04369993 RMS(Int)= 0.00103867 Iteration 2 RMS(Cart)= 0.00156408 RMS(Int)= 0.00021648 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00021647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60796 -0.00827 0.00000 -0.00146 -0.00146 2.60649 R2 2.03098 -0.00175 0.00000 -0.00182 -0.00182 2.02917 R3 2.03339 -0.00153 0.00000 -0.00152 -0.00152 2.03186 R4 2.60796 -0.00827 0.00000 -0.00146 -0.00146 2.60649 R5 2.03887 -0.00437 0.00000 -0.00046 -0.00046 2.03840 R6 4.39303 0.00501 0.00000 -0.10631 -0.10631 4.28671 R7 2.03098 -0.00175 0.00000 -0.00182 -0.00182 2.02917 R8 2.03339 -0.00153 0.00000 -0.00152 -0.00152 2.03186 R9 2.60977 -0.00807 0.00000 -0.00223 -0.00223 2.60754 R10 2.03465 -0.00181 0.00000 -0.00202 -0.00202 2.03263 R11 2.03223 -0.00205 0.00000 -0.00232 -0.00232 2.02991 R12 2.60977 -0.00807 0.00000 -0.00223 -0.00223 2.60754 R13 2.03916 -0.00434 0.00000 -0.00053 -0.00053 2.03862 R14 2.03465 -0.00181 0.00000 -0.00202 -0.00202 2.03263 R15 2.03223 -0.00205 0.00000 -0.00232 -0.00232 2.02991 R16 4.39303 0.00501 0.00000 -0.10632 -0.10631 4.28671 A1 2.11853 -0.00124 0.00000 -0.00354 -0.00387 2.11466 A2 2.08271 -0.00019 0.00000 -0.00166 -0.00117 2.08154 A3 2.01701 0.00126 0.00000 0.00220 0.00203 2.01904 A4 2.10876 0.00637 0.00000 -0.00473 -0.00496 2.10380 A5 2.06625 -0.00389 0.00000 -0.00263 -0.00283 2.06342 A6 2.06625 -0.00389 0.00000 -0.00263 -0.00283 2.06342 A7 1.63775 0.00715 0.00000 0.04272 0.04260 1.68035 A8 2.11853 -0.00124 0.00000 -0.00354 -0.00387 2.11466 A9 2.08271 -0.00019 0.00000 -0.00166 -0.00117 2.08154 A10 1.71758 0.00205 0.00000 0.00183 0.00181 1.71940 A11 1.69568 -0.00924 0.00000 -0.03893 -0.03889 1.65678 A12 2.01701 0.00126 0.00000 0.00220 0.00203 2.01904 A13 1.64081 0.00695 0.00000 0.04287 0.04276 1.68358 A14 1.71559 -0.00997 0.00000 -0.04718 -0.04723 1.66836 A15 1.73519 0.00141 0.00000 -0.00493 -0.00506 1.73013 A16 2.07337 0.00026 0.00000 0.00203 0.00263 2.07600 A17 2.11039 -0.00083 0.00000 -0.00055 -0.00071 2.10968 A18 2.01817 0.00108 0.00000 0.00160 0.00116 2.01933 A19 2.10803 0.00638 0.00000 -0.00513 -0.00535 2.10268 A20 2.06499 -0.00389 0.00000 -0.00235 -0.00253 2.06247 A21 2.06499 -0.00389 0.00000 -0.00235 -0.00253 2.06247 A22 2.07337 0.00026 0.00000 0.00203 0.00263 2.07600 A23 2.11039 -0.00083 0.00000 -0.00055 -0.00071 2.10968 A24 2.01817 0.00108 0.00000 0.00160 0.00116 2.01933 A25 1.63775 0.00715 0.00000 0.04272 0.04260 1.68035 A26 1.71758 0.00205 0.00000 0.00183 0.00181 1.71940 A27 1.69568 -0.00924 0.00000 -0.03893 -0.03889 1.65678 A28 1.64081 0.00695 0.00000 0.04287 0.04276 1.68358 A29 1.71559 -0.00997 0.00000 -0.04718 -0.04723 1.66836 A30 1.73519 0.00141 0.00000 -0.00493 -0.00506 1.73013 D1 -3.04520 -0.00678 0.00000 -0.04712 -0.04716 -3.09236 D2 0.40829 -0.00095 0.00000 -0.01049 -0.01053 0.39776 D3 -0.29972 -0.00697 0.00000 -0.05536 -0.05537 -0.35509 D4 -3.12942 -0.00114 0.00000 -0.01874 -0.01874 3.13503 D5 -1.45295 0.01354 0.00000 0.07587 0.07587 -1.37707 D6 3.04520 0.00678 0.00000 0.04712 0.04716 3.09236 D7 0.29972 0.00697 0.00000 0.05536 0.05537 0.35509 D8 1.37675 0.00771 0.00000 0.03924 0.03924 1.41599 D9 -0.40829 0.00095 0.00000 0.01050 0.01053 -0.39776 D10 3.12942 0.00114 0.00000 0.01874 0.01874 -3.13503 D11 0.00007 0.00004 0.00000 0.00003 0.00002 0.00009 D12 2.09239 0.00011 0.00000 0.00328 0.00267 2.09506 D13 -2.13372 -0.00105 0.00000 -0.00878 -0.00895 -2.14267 D14 2.13835 0.00069 0.00000 0.00604 0.00635 2.14470 D15 -2.05252 0.00076 0.00000 0.00928 0.00900 -2.04352 D16 0.00456 -0.00040 0.00000 -0.00278 -0.00263 0.00193 D17 -2.09804 0.00031 0.00000 -0.00028 0.00018 -2.09786 D18 -0.00572 0.00038 0.00000 0.00296 0.00283 -0.00289 D19 2.05135 -0.00078 0.00000 -0.00910 -0.00879 2.04256 D20 1.44656 -0.01339 0.00000 -0.07522 -0.07524 1.37132 D21 -1.37139 -0.00776 0.00000 -0.04062 -0.04063 -1.41202 D22 -0.32927 -0.00591 0.00000 -0.04574 -0.04577 -0.37504 D23 3.13597 -0.00029 0.00000 -0.01114 -0.01117 3.12480 D24 -3.03044 -0.00750 0.00000 -0.05407 -0.05406 -3.08450 D25 0.43480 -0.00188 0.00000 -0.01946 -0.01946 0.41534 D26 0.32927 0.00591 0.00000 0.04574 0.04577 0.37504 D27 3.03044 0.00750 0.00000 0.05406 0.05406 3.08450 D28 -3.13597 0.00029 0.00000 0.01114 0.01117 -3.12480 D29 -0.43480 0.00188 0.00000 0.01946 0.01946 -0.41534 D30 1.45295 -0.01354 0.00000 -0.07587 -0.07587 1.37707 D31 -1.37675 -0.00771 0.00000 -0.03924 -0.03924 -1.41599 D32 -0.00007 -0.00004 0.00000 -0.00003 -0.00002 -0.00009 D33 -2.09239 -0.00011 0.00000 -0.00328 -0.00267 -2.09506 D34 2.13372 0.00105 0.00000 0.00878 0.00895 2.14267 D35 -2.13835 -0.00069 0.00000 -0.00604 -0.00635 -2.14470 D36 2.05252 -0.00076 0.00000 -0.00928 -0.00900 2.04352 D37 -0.00456 0.00040 0.00000 0.00278 0.00263 -0.00193 D38 2.09804 -0.00031 0.00000 0.00028 -0.00018 2.09786 D39 0.00572 -0.00038 0.00000 -0.00296 -0.00283 0.00289 D40 -2.05135 0.00078 0.00000 0.00910 0.00879 -2.04256 D41 -1.44656 0.01339 0.00000 0.07522 0.07524 -1.37132 D42 1.37139 0.00776 0.00000 0.04062 0.04063 1.41202 Item Value Threshold Converged? Maximum Force 0.013539 0.000450 NO RMS Force 0.005295 0.000300 NO Maximum Displacement 0.126208 0.001800 NO RMS Displacement 0.043658 0.001200 NO Predicted change in Energy=-8.886882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524695 -2.467800 1.234626 2 6 0 -0.170115 -1.199919 1.645978 3 6 0 -0.621608 -0.089716 0.963289 4 6 0 0.869343 -0.223327 -0.741115 5 6 0 1.521964 -1.351679 -0.288453 6 6 0 0.966264 -2.601607 -0.469755 7 1 0 -0.216041 -3.336961 1.784457 8 1 0 0.697927 -1.092516 2.277256 9 1 0 2.270347 -1.233557 0.479509 10 1 0 0.230287 -2.737036 -1.242388 11 1 0 1.492212 -3.487912 -0.166917 12 1 0 -1.390615 -2.594757 0.610005 13 1 0 -0.388820 0.902745 1.300711 14 1 0 -1.489167 -0.176464 0.334080 15 1 0 0.131978 -0.324697 -1.517633 16 1 0 1.319601 0.747687 -0.650195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379297 0.000000 3 C 2.395475 1.379297 0.000000 4 C 3.299174 2.780722 2.268431 0.000000 5 C 2.784656 2.574526 2.784656 1.379853 0.000000 6 C 2.268431 2.780722 3.299174 2.395673 1.379853 7 H 1.073788 2.142017 3.373930 4.153467 3.355437 8 H 2.115015 1.078677 2.115015 3.145701 2.707224 9 H 3.147350 2.705113 3.147350 2.115017 1.078793 10 H 2.603475 3.296317 3.549513 2.641666 2.120763 11 H 2.659486 3.359290 4.158526 3.372711 2.139894 12 H 1.075216 2.123308 2.644128 3.543531 3.291745 13 H 3.373930 2.142017 1.073788 2.649540 3.355437 14 H 2.644128 2.123308 1.075216 2.592452 3.291745 15 H 3.549513 3.296317 2.603475 1.075623 2.120763 16 H 4.158526 3.359290 2.659486 1.074182 2.139894 6 7 8 9 10 6 C 0.000000 7 H 2.649540 0.000000 8 H 3.145701 2.472999 0.000000 9 H 2.115017 3.508464 2.392549 0.000000 10 H 1.075623 3.117837 3.912930 3.063857 0.000000 11 H 1.074182 2.597840 3.513231 2.470926 1.820139 12 H 2.592452 1.819294 3.065691 3.908009 2.465548 13 H 4.153467 4.270711 2.472999 3.508464 4.483151 14 H 3.543531 3.703132 3.065691 3.908009 3.463857 15 H 2.641666 4.483151 3.912930 3.063857 2.429980 16 H 3.372711 4.997007 3.513231 2.470926 3.698729 11 12 13 14 15 11 H 0.000000 12 H 3.116413 0.000000 13 H 4.997007 3.703132 0.000000 14 H 4.483894 2.435978 1.819294 0.000000 15 H 3.698729 3.463857 3.117837 2.465548 0.000000 16 H 4.266574 4.483894 2.597840 3.116413 1.820139 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200086 -1.135901 1.197738 2 6 0 -0.467116 -1.286653 0.000000 3 6 0 0.200086 -1.135901 -1.197738 4 6 0 0.200086 1.132530 -1.197836 5 6 0 -0.467035 1.287873 0.000000 6 6 0 0.200086 1.132530 1.197836 7 1 0 -0.298520 -1.294920 2.135355 8 1 0 -1.542041 -1.196765 0.000000 9 1 0 -1.541891 1.195784 0.000000 10 1 0 1.270456 1.237302 1.214990 11 1 0 -0.299681 1.302919 2.133287 12 1 0 1.271137 -1.228244 1.217989 13 1 0 -0.298520 -1.294920 -2.135355 14 1 0 1.271137 -1.228244 -1.217989 15 1 0 1.270456 1.237302 -1.214990 16 1 0 -0.299681 1.302919 -2.133287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5119876 3.7120775 2.4005512 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4488849130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.589254273 A.U. after 12 cycles Convg = 0.5405D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011006421 0.001951868 -0.002318053 2 6 -0.022773046 -0.000469869 0.004015744 3 6 0.011148423 -0.001532612 -0.001920477 4 6 0.001541506 -0.001098767 0.009547398 5 6 -0.000394049 -0.002453493 -0.021362470 6 6 0.001360697 0.003337975 0.009041170 7 1 0.001686130 0.000919640 -0.001260470 8 1 -0.007818898 0.000246119 0.004949732 9 1 0.003973466 -0.000804131 -0.008466862 10 1 0.000779170 -0.000606050 0.000887872 11 1 -0.001722432 0.001019140 0.002188537 12 1 0.000203607 -0.000154077 0.001353433 13 1 0.001766034 -0.001041066 -0.001036755 14 1 0.000178160 0.000470356 0.001282186 15 1 0.000719800 0.000850782 0.000721649 16 1 -0.001654988 -0.000635814 0.002377366 ------------------------------------------------------------------- Cartesian Forces: Max 0.022773046 RMS 0.005875254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010132467 RMS 0.003856699 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04200 0.01621 0.01671 0.02003 0.02765 Eigenvalues --- 0.03869 0.00606 0.04971 0.05597 0.05827 Eigenvalues --- 0.06250 0.06382 0.06812 0.07082 0.07160 Eigenvalues --- 0.07843 0.07855 0.07903 0.07942 0.08876 Eigenvalues --- 0.08947 0.09312 0.14234 0.14967 0.15019 Eigenvalues --- 0.15574 0.18211 0.32648 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34493 0.34598 0.38481 0.40357 0.40605 Eigenvalues --- 0.42542 0.585861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00051 0.00000 0.00000 -0.00051 0.00000 R6 R7 R8 R9 R10 1 0.43813 0.00000 0.00000 -0.00035 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00035 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43813 0.02040 -0.04463 -0.03713 0.00000 A5 A6 A7 A8 A9 1 0.01365 -0.01365 -0.08579 -0.02040 0.04463 A10 A11 A12 A13 A14 1 -0.10727 0.04100 0.03713 -0.08328 0.04408 A15 A16 A17 A18 A19 1 -0.10351 0.04708 -0.02282 0.03747 0.00000 A20 A21 A22 A23 A24 1 -0.01379 0.01379 -0.04708 0.02282 -0.03747 A25 A26 A27 A28 A29 1 0.08579 0.10727 -0.04100 0.08328 -0.04408 A30 D1 D2 D3 D4 1 0.10351 0.23861 0.24128 0.05551 0.05817 D5 D6 D7 D8 D9 1 0.04897 0.23861 0.05551 0.05163 0.24128 D10 D11 D12 D13 D14 1 0.05817 -0.00164 0.03987 0.06875 -0.06860 D15 D16 D17 D18 D19 1 -0.02708 0.00179 -0.04035 0.00116 0.03003 D20 D21 D22 D23 D24 1 -0.04578 -0.04855 -0.05860 -0.06137 -0.22988 D25 D26 D27 D28 D29 1 -0.23265 -0.05860 -0.22988 -0.06137 -0.23265 D30 D31 D32 D33 D34 1 0.04897 0.05163 -0.00164 0.03987 0.06875 D35 D36 D37 D38 D39 1 -0.06860 -0.02708 0.00179 -0.04035 0.00116 D40 D41 D42 1 0.03003 -0.04578 -0.04855 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9005 Tangent TS vect // Eig F Eigenval 1 R1 0.05379 0.00051 0.00000 0.04200 2 R2 0.00411 0.00000 0.00238 0.01621 3 R3 0.00302 0.00000 -0.01695 0.01671 4 R4 -0.05379 -0.00051 0.00005 0.02003 5 R5 0.00000 0.00000 0.01164 0.02765 6 R6 0.57786 0.43813 -0.00078 0.03869 7 R7 -0.00411 0.00000 0.00000 0.00606 8 R8 -0.00302 0.00000 0.00000 0.04971 9 R9 -0.05442 -0.00035 0.00000 0.05597 10 R10 -0.00302 0.00000 0.00000 0.05827 11 R11 -0.00411 0.00000 0.00176 0.06250 12 R12 0.05442 0.00035 -0.00803 0.06382 13 R13 0.00000 0.00000 0.00000 0.06812 14 R14 0.00302 0.00000 -0.00677 0.07082 15 R15 0.00411 0.00000 0.00000 0.07160 16 R16 -0.57786 -0.43813 0.00168 0.07843 17 A1 -0.02452 0.02040 0.00000 0.07855 18 A2 -0.00433 -0.04463 0.00000 0.07903 19 A3 -0.02462 -0.03713 -0.00187 0.07942 20 A4 0.00000 0.00000 0.00000 0.08876 21 A5 -0.00918 0.01365 0.00025 0.08947 22 A6 0.00918 -0.01365 0.00369 0.09312 23 A7 -0.10995 -0.08579 -0.00036 0.14234 24 A8 0.02452 -0.02040 0.00000 0.14967 25 A9 0.00433 0.04463 0.00000 0.15019 26 A10 -0.02952 -0.10727 -0.00764 0.15574 27 A11 0.00556 0.04100 0.00000 0.18211 28 A12 0.02462 0.03713 0.00401 0.32648 29 A13 -0.10845 -0.08328 0.00042 0.34435 30 A14 -0.01168 0.04408 0.00000 0.34436 31 A15 -0.04749 -0.10351 0.00000 0.34436 32 A16 0.01918 0.04708 -0.00051 0.34437 33 A17 0.03976 -0.02282 0.00026 0.34440 34 A18 0.01200 0.03747 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00890 -0.01379 -0.00287 0.34493 37 A21 -0.00890 0.01379 0.00005 0.34598 38 A22 -0.01918 -0.04708 -0.00001 0.38481 39 A23 -0.03976 0.02282 0.00000 0.40357 40 A24 -0.01200 -0.03747 0.00187 0.40605 41 A25 0.10995 0.08579 0.00000 0.42542 42 A26 0.02952 0.10727 0.02568 0.58586 43 A27 -0.00556 -0.04100 0.000001000.00000 44 A28 0.10845 0.08328 0.000001000.00000 45 A29 0.01168 -0.04408 0.000001000.00000 46 A30 0.04749 0.10351 0.000001000.00000 47 D1 0.16185 0.23861 0.000001000.00000 48 D2 0.16006 0.24128 0.000001000.00000 49 D3 0.00441 0.05551 0.000001000.00000 50 D4 0.00262 0.05817 0.000001000.00000 51 D5 0.06145 0.04897 0.000001000.00000 52 D6 0.16185 0.23861 0.000001000.00000 53 D7 0.00441 0.05551 0.000001000.00000 54 D8 0.05966 0.05163 0.000001000.00000 55 D9 0.16006 0.24128 0.000001000.00000 56 D10 0.00262 0.05817 0.000001000.00000 57 D11 0.00029 -0.00164 0.000001000.00000 58 D12 -0.00166 0.03987 0.000001000.00000 59 D13 -0.00114 0.06875 0.000001000.00000 60 D14 -0.00844 -0.06860 0.000001000.00000 61 D15 -0.01039 -0.02708 0.000001000.00000 62 D16 -0.00986 0.00179 0.000001000.00000 63 D17 0.01290 -0.04035 0.000001000.00000 64 D18 0.01095 0.00116 0.000001000.00000 65 D19 0.01147 0.03003 0.000001000.00000 66 D20 -0.06095 -0.04578 0.000001000.00000 67 D21 -0.05917 -0.04855 0.000001000.00000 68 D22 0.01164 -0.05860 0.000001000.00000 69 D23 0.01342 -0.06137 0.000001000.00000 70 D24 -0.17716 -0.22988 0.000001000.00000 71 D25 -0.17537 -0.23265 0.000001000.00000 72 D26 0.01164 -0.05860 0.000001000.00000 73 D27 -0.17716 -0.22988 0.000001000.00000 74 D28 0.01342 -0.06137 0.000001000.00000 75 D29 -0.17537 -0.23265 0.000001000.00000 76 D30 0.06145 0.04897 0.000001000.00000 77 D31 0.05966 0.05163 0.000001000.00000 78 D32 0.00029 -0.00164 0.000001000.00000 79 D33 -0.00166 0.03987 0.000001000.00000 80 D34 -0.00114 0.06875 0.000001000.00000 81 D35 -0.00844 -0.06860 0.000001000.00000 82 D36 -0.01039 -0.02708 0.000001000.00000 83 D37 -0.00986 0.00179 0.000001000.00000 84 D38 0.01290 -0.04035 0.000001000.00000 85 D39 0.01095 0.00116 0.000001000.00000 86 D40 0.01147 0.03003 0.000001000.00000 87 D41 -0.06095 -0.04578 0.000001000.00000 88 D42 -0.05917 -0.04855 0.000001000.00000 RFO step: Lambda0=4.200114813D-02 Lambda=-1.53854236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.04054111 RMS(Int)= 0.00096874 Iteration 2 RMS(Cart)= 0.00148535 RMS(Int)= 0.00019374 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00019374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60649 -0.00487 0.00000 0.00128 0.00127 2.60777 R2 2.02917 -0.00091 0.00000 -0.00074 -0.00074 2.02842 R3 2.03186 -0.00093 0.00000 -0.00111 -0.00111 2.03076 R4 2.60649 -0.00487 0.00000 0.00128 0.00127 2.60777 R5 2.03840 -0.00337 0.00000 -0.00067 -0.00067 2.03774 R6 4.28671 0.00343 0.00000 -0.10477 -0.10478 4.18193 R7 2.02917 -0.00091 0.00000 -0.00074 -0.00074 2.02842 R8 2.03186 -0.00093 0.00000 -0.00111 -0.00111 2.03076 R9 2.60754 -0.00468 0.00000 0.00078 0.00078 2.60833 R10 2.03263 -0.00109 0.00000 -0.00146 -0.00147 2.03117 R11 2.02991 -0.00107 0.00000 -0.00107 -0.00107 2.02884 R12 2.60754 -0.00468 0.00000 0.00078 0.00078 2.60833 R13 2.03862 -0.00336 0.00000 -0.00076 -0.00076 2.03786 R14 2.03263 -0.00109 0.00000 -0.00146 -0.00147 2.03117 R15 2.02991 -0.00107 0.00000 -0.00107 -0.00107 2.02884 R16 4.28671 0.00343 0.00000 -0.10479 -0.10478 4.18193 A1 2.11466 -0.00099 0.00000 -0.00406 -0.00452 2.11014 A2 2.08154 -0.00008 0.00000 -0.00270 -0.00238 2.07916 A3 2.01904 0.00064 0.00000 -0.00131 -0.00138 2.01765 A4 2.10380 0.00526 0.00000 -0.00216 -0.00239 2.10141 A5 2.06342 -0.00316 0.00000 -0.00326 -0.00335 2.06007 A6 2.06342 -0.00316 0.00000 -0.00326 -0.00335 2.06007 A7 1.68035 0.00500 0.00000 0.04101 0.04066 1.72101 A8 2.11466 -0.00099 0.00000 -0.00406 -0.00452 2.11014 A9 2.08154 -0.00008 0.00000 -0.00269 -0.00238 2.07916 A10 1.71940 0.00207 0.00000 0.00736 0.00745 1.72685 A11 1.65678 -0.00628 0.00000 -0.02978 -0.02965 1.62713 A12 2.01904 0.00064 0.00000 -0.00131 -0.00138 2.01765 A13 1.68358 0.00481 0.00000 0.04099 0.04064 1.72422 A14 1.66836 -0.00676 0.00000 -0.03680 -0.03674 1.63162 A15 1.73013 0.00165 0.00000 0.00189 0.00189 1.73202 A16 2.07600 0.00020 0.00000 0.00011 0.00057 2.07657 A17 2.10968 -0.00071 0.00000 -0.00163 -0.00192 2.10776 A18 2.01933 0.00050 0.00000 -0.00192 -0.00208 2.01724 A19 2.10268 0.00528 0.00000 -0.00243 -0.00263 2.10005 A20 2.06247 -0.00315 0.00000 -0.00288 -0.00294 2.05952 A21 2.06247 -0.00315 0.00000 -0.00288 -0.00294 2.05952 A22 2.07600 0.00020 0.00000 0.00011 0.00057 2.07657 A23 2.10968 -0.00071 0.00000 -0.00163 -0.00192 2.10776 A24 2.01933 0.00050 0.00000 -0.00192 -0.00208 2.01724 A25 1.68035 0.00500 0.00000 0.04101 0.04066 1.72101 A26 1.71940 0.00207 0.00000 0.00736 0.00745 1.72685 A27 1.65678 -0.00628 0.00000 -0.02978 -0.02965 1.62713 A28 1.68358 0.00481 0.00000 0.04099 0.04064 1.72422 A29 1.66836 -0.00676 0.00000 -0.03680 -0.03674 1.63162 A30 1.73013 0.00165 0.00000 0.00189 0.00189 1.73202 D1 -3.09236 -0.00467 0.00000 -0.03944 -0.03958 -3.13194 D2 0.39776 -0.00060 0.00000 -0.01098 -0.01105 0.38671 D3 -0.35509 -0.00573 0.00000 -0.06267 -0.06267 -0.41777 D4 3.13503 -0.00166 0.00000 -0.03421 -0.03414 3.10088 D5 -1.37707 0.01013 0.00000 0.07387 0.07395 -1.30312 D6 3.09236 0.00467 0.00000 0.03945 0.03958 3.13194 D7 0.35509 0.00573 0.00000 0.06267 0.06267 0.41777 D8 1.41599 0.00607 0.00000 0.04540 0.04542 1.46141 D9 -0.39776 0.00060 0.00000 0.01099 0.01105 -0.38671 D10 -3.13503 0.00166 0.00000 0.03421 0.03414 -3.10088 D11 0.00009 0.00003 0.00000 0.00004 0.00003 0.00012 D12 2.09506 -0.00018 0.00000 0.00058 0.00011 2.09517 D13 -2.14267 -0.00090 0.00000 -0.00953 -0.00984 -2.15252 D14 2.14470 0.00072 0.00000 0.00773 0.00813 2.15283 D15 -2.04352 0.00051 0.00000 0.00827 0.00822 -2.03530 D16 0.00193 -0.00021 0.00000 -0.00184 -0.00174 0.00019 D17 -2.09786 0.00041 0.00000 0.00136 0.00173 -2.09613 D18 -0.00289 0.00020 0.00000 0.00189 0.00181 -0.00108 D19 2.04256 -0.00052 0.00000 -0.00822 -0.00815 2.03442 D20 1.37132 -0.01002 0.00000 -0.07321 -0.07330 1.29802 D21 -1.41202 -0.00614 0.00000 -0.04722 -0.04725 -1.45927 D22 -0.37504 -0.00501 0.00000 -0.05431 -0.05433 -0.42937 D23 3.12480 -0.00112 0.00000 -0.02832 -0.02828 3.09652 D24 -3.08450 -0.00512 0.00000 -0.04485 -0.04493 -3.12943 D25 0.41534 -0.00123 0.00000 -0.01885 -0.01887 0.39647 D26 0.37504 0.00501 0.00000 0.05431 0.05433 0.42937 D27 3.08450 0.00512 0.00000 0.04484 0.04493 3.12943 D28 -3.12480 0.00112 0.00000 0.02832 0.02828 -3.09652 D29 -0.41534 0.00123 0.00000 0.01885 0.01887 -0.39647 D30 1.37707 -0.01013 0.00000 -0.07386 -0.07395 1.30312 D31 -1.41599 -0.00607 0.00000 -0.04540 -0.04542 -1.46141 D32 -0.00009 -0.00003 0.00000 -0.00004 -0.00003 -0.00012 D33 -2.09506 0.00018 0.00000 -0.00058 -0.00011 -2.09517 D34 2.14267 0.00090 0.00000 0.00953 0.00984 2.15252 D35 -2.14470 -0.00072 0.00000 -0.00774 -0.00813 -2.15283 D36 2.04352 -0.00051 0.00000 -0.00827 -0.00822 2.03530 D37 -0.00193 0.00021 0.00000 0.00184 0.00174 -0.00019 D38 2.09786 -0.00041 0.00000 -0.00136 -0.00173 2.09613 D39 0.00289 -0.00020 0.00000 -0.00189 -0.00181 0.00108 D40 -2.04256 0.00052 0.00000 0.00822 0.00815 -2.03442 D41 -1.37132 0.01002 0.00000 0.07321 0.07330 -1.29802 D42 1.41202 0.00614 0.00000 0.04722 0.04725 1.45927 Item Value Threshold Converged? Maximum Force 0.010132 0.000450 NO RMS Force 0.003857 0.000300 NO Maximum Displacement 0.139435 0.001800 NO RMS Displacement 0.040444 0.001200 NO Predicted change in Energy=-6.355876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503098 -2.468986 1.214458 2 6 0 -0.195591 -1.199425 1.659402 3 6 0 -0.599993 -0.091365 0.943174 4 6 0 0.855545 -0.221874 -0.718655 5 6 0 1.534261 -1.354338 -0.316152 6 6 0 0.952422 -2.599075 -0.447419 7 1 0 -0.200191 -3.336187 1.769786 8 1 0 0.632932 -1.087948 2.340507 9 1 0 2.327149 -1.239661 0.405723 10 1 0 0.189732 -2.741567 -1.191257 11 1 0 1.478283 -3.485554 -0.146963 12 1 0 -1.348543 -2.605233 0.565236 13 1 0 -0.372826 0.899967 1.286446 14 1 0 -1.447664 -0.172979 0.287719 15 1 0 0.090723 -0.312056 -1.468462 16 1 0 1.305724 0.748767 -0.630094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379971 0.000000 3 C 2.395009 1.379971 0.000000 4 C 3.260729 2.777706 2.212984 0.000000 5 C 2.781374 2.630437 2.781374 1.380268 0.000000 6 C 2.212984 2.777706 3.260729 2.394585 1.380268 7 H 1.073396 2.139616 3.372239 4.123817 3.359641 8 H 2.113248 1.078323 2.113248 3.187180 2.818013 9 H 3.189921 2.817365 3.189921 2.113229 1.078390 10 H 2.518289 3.263883 3.493284 2.648681 2.120843 11 H 2.610125 3.360237 4.126518 3.371385 2.138654 12 H 1.074630 2.121979 2.650037 3.490957 3.263762 13 H 3.372239 2.139616 1.073396 2.605351 3.359641 14 H 2.650037 2.121979 1.074630 2.513951 3.263762 15 H 3.493284 3.263883 2.518289 1.074847 2.120843 16 H 4.126518 3.360237 2.610125 1.073615 2.138654 6 7 8 9 10 6 C 0.000000 7 H 2.605351 0.000000 8 H 3.187180 2.464629 0.000000 9 H 2.113229 3.555776 2.576195 0.000000 10 H 1.074847 3.045224 3.924824 3.061801 0.000000 11 H 1.073615 2.552159 3.556774 2.463752 1.817810 12 H 2.513951 1.817676 3.062676 3.924404 2.338834 13 H 4.123817 4.267133 2.464629 3.555776 4.440299 14 H 3.490957 3.709258 3.062676 3.924404 3.386160 15 H 2.648681 4.440299 3.924824 3.061801 2.447278 16 H 3.371385 4.971323 3.556774 2.463752 3.707125 11 12 13 14 15 11 H 0.000000 12 H 3.045183 0.000000 13 H 4.971323 3.709258 0.000000 14 H 4.441088 2.450041 1.817676 0.000000 15 H 3.707125 3.386160 3.045224 2.338834 0.000000 16 H 4.265286 4.441088 2.552159 3.045183 1.817810 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195886 -1.107578 1.197504 2 6 0 -0.458031 -1.314208 0.000000 3 6 0 0.195886 -1.107578 -1.197504 4 6 0 0.195886 1.105406 -1.197293 5 6 0 -0.457706 1.316229 0.000000 6 6 0 0.195886 1.105406 1.197293 7 1 0 -0.302276 -1.274316 2.133566 8 1 0 -1.536019 -1.287314 0.000000 9 1 0 -1.535750 1.288881 0.000000 10 1 0 1.268421 1.170747 1.223639 11 1 0 -0.302143 1.277843 2.132643 12 1 0 1.268458 -1.168087 1.225021 13 1 0 -0.302276 -1.274316 -2.133566 14 1 0 1.268458 -1.168087 -1.225021 15 1 0 1.268421 1.170747 -1.223639 16 1 0 -0.302143 1.277843 -2.132643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5251898 3.7664393 2.4191100 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1243632546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.595567885 A.U. after 12 cycles Convg = 0.4978D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008904513 0.001515017 -0.001294859 2 6 -0.016238962 -0.000560911 0.000884053 3 6 0.009008927 -0.001047126 -0.001002521 4 6 0.001147316 -0.000367701 0.007980239 5 6 -0.002161225 -0.001799859 -0.015002625 6 6 0.001040885 0.002243950 0.007682253 7 1 0.000822398 0.000537725 -0.000411050 8 1 -0.006437307 0.000165919 0.003753372 9 1 0.002953507 -0.000673000 -0.006953291 10 1 0.001392237 -0.000633786 -0.000464615 11 1 -0.000620194 0.000598436 0.001061736 12 1 -0.000700642 -0.000304985 0.001797975 13 1 0.000866667 -0.000548550 -0.000287107 14 1 -0.000739325 0.000644239 0.001689669 15 1 0.001341029 0.000622791 -0.000607989 16 1 -0.000579824 -0.000392158 0.001174761 ------------------------------------------------------------------- Cartesian Forces: Max 0.016238962 RMS 0.004393219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007099055 RMS 0.002732434 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.04144 0.01554 0.01716 0.02015 0.02793 Eigenvalues --- 0.03965 0.00601 0.05128 0.05521 0.05902 Eigenvalues --- 0.06308 0.06555 0.06777 0.06914 0.07034 Eigenvalues --- 0.07913 0.07961 0.08018 0.08057 0.08715 Eigenvalues --- 0.09143 0.09504 0.14779 0.14838 0.14878 Eigenvalues --- 0.15575 0.18505 0.32565 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34494 0.34598 0.38473 0.40375 0.40565 Eigenvalues --- 0.42455 0.582941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00044 0.00000 0.00000 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.41166 0.00000 0.00000 -0.00047 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00047 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41166 0.03146 -0.05169 -0.04036 0.00000 A5 A6 A7 A8 A9 1 0.01465 -0.01465 -0.07995 -0.03146 0.05169 A10 A11 A12 A13 A14 1 -0.10699 0.04814 0.04036 -0.07967 0.04989 A15 A16 A17 A18 A19 1 -0.10683 0.05298 -0.03247 0.04122 0.00000 A20 A21 A22 A23 A24 1 -0.01498 0.01498 -0.05298 0.03247 -0.04122 A25 A26 A27 A28 A29 1 0.07995 0.10699 -0.04814 0.07967 -0.04989 A30 D1 D2 D3 D4 1 0.10683 0.23800 0.24108 0.06662 0.06971 D5 D6 D7 D8 D9 1 0.04496 0.23800 0.06662 0.04805 0.24108 D10 D11 D12 D13 D14 1 0.06971 -0.00142 0.05080 0.08763 -0.08798 D15 D16 D17 D18 D19 1 -0.03577 0.00107 -0.05206 0.00016 0.03699 D20 D21 D22 D23 D24 1 -0.04321 -0.04643 -0.06784 -0.07106 -0.23652 D25 D26 D27 D28 D29 1 -0.23974 -0.06784 -0.23652 -0.07106 -0.23974 D30 D31 D32 D33 D34 1 0.04496 0.04805 -0.00142 0.05080 0.08763 D35 D36 D37 D38 D39 1 -0.08798 -0.03577 0.00107 -0.05206 0.00016 D40 D41 D42 1 0.03699 -0.04321 -0.04643 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8701 Tangent TS vect // Eig F Eigenval 1 R1 0.05362 0.00044 0.00000 0.04144 2 R2 0.00411 0.00000 0.00032 0.01554 3 R3 0.00302 0.00000 -0.01235 0.01716 4 R4 -0.05362 -0.00044 0.00014 0.02015 5 R5 0.00000 0.00000 0.00806 0.02793 6 R6 0.57889 0.41166 -0.00051 0.03965 7 R7 -0.00411 0.00000 0.00000 0.00601 8 R8 -0.00302 0.00000 0.00000 0.05128 9 R9 -0.05427 -0.00047 0.00000 0.05521 10 R10 -0.00302 0.00000 0.00000 0.05902 11 R11 -0.00411 0.00000 0.00059 0.06308 12 R12 0.05427 0.00047 -0.00210 0.06555 13 R13 0.00000 0.00000 0.00000 0.06777 14 R14 0.00302 0.00000 0.00000 0.06914 15 R15 0.00411 0.00000 -0.00614 0.07034 16 R16 -0.57889 -0.41166 0.00072 0.07913 17 A1 -0.02768 0.03146 0.00000 0.07961 18 A2 -0.00424 -0.05169 0.00000 0.08018 19 A3 -0.02482 -0.04036 -0.00226 0.08057 20 A4 0.00000 0.00000 -0.00026 0.08715 21 A5 -0.00868 0.01465 0.00000 0.09143 22 A6 0.00868 -0.01465 0.00237 0.09504 23 A7 -0.10980 -0.07995 -0.00045 0.14779 24 A8 0.02768 -0.03146 0.00000 0.14838 25 A9 0.00424 0.05169 0.00000 0.14878 26 A10 -0.03018 -0.10699 -0.00493 0.15575 27 A11 0.00599 0.04814 0.00000 0.18505 28 A12 0.02482 0.04036 0.00322 0.32565 29 A13 -0.10842 -0.07967 0.00023 0.34435 30 A14 -0.01127 0.04989 0.00000 0.34436 31 A15 -0.04817 -0.10683 0.00000 0.34436 32 A16 0.01864 0.05298 -0.00031 0.34437 33 A17 0.04265 -0.03247 0.00013 0.34440 34 A18 0.01121 0.04122 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00836 -0.01498 -0.00150 0.34494 37 A21 -0.00836 0.01498 0.00002 0.34598 38 A22 -0.01864 -0.05298 0.00001 0.38473 39 A23 -0.04265 0.03247 0.00000 0.40375 40 A24 -0.01121 -0.04122 0.00241 0.40565 41 A25 0.10980 0.07995 0.00000 0.42455 42 A26 0.03018 0.10699 0.01850 0.58294 43 A27 -0.00599 -0.04814 0.000001000.00000 44 A28 0.10842 0.07967 0.000001000.00000 45 A29 0.01127 -0.04989 0.000001000.00000 46 A30 0.04817 0.10683 0.000001000.00000 47 D1 0.16103 0.23800 0.000001000.00000 48 D2 0.15920 0.24108 0.000001000.00000 49 D3 0.00411 0.06662 0.000001000.00000 50 D4 0.00228 0.06971 0.000001000.00000 51 D5 0.06049 0.04496 0.000001000.00000 52 D6 0.16103 0.23800 0.000001000.00000 53 D7 0.00411 0.06662 0.000001000.00000 54 D8 0.05866 0.04805 0.000001000.00000 55 D9 0.15920 0.24108 0.000001000.00000 56 D10 0.00228 0.06971 0.000001000.00000 57 D11 0.00023 -0.00142 0.000001000.00000 58 D12 -0.00041 0.05080 0.000001000.00000 59 D13 0.00147 0.08763 0.000001000.00000 60 D14 -0.01087 -0.08798 0.000001000.00000 61 D15 -0.01151 -0.03577 0.000001000.00000 62 D16 -0.00963 0.00107 0.000001000.00000 63 D17 0.01144 -0.05206 0.000001000.00000 64 D18 0.01080 0.00016 0.000001000.00000 65 D19 0.01268 0.03699 0.000001000.00000 66 D20 -0.06004 -0.04321 0.000001000.00000 67 D21 -0.05824 -0.04643 0.000001000.00000 68 D22 0.01202 -0.06784 0.000001000.00000 69 D23 0.01382 -0.07106 0.000001000.00000 70 D24 -0.17624 -0.23652 0.000001000.00000 71 D25 -0.17444 -0.23974 0.000001000.00000 72 D26 0.01202 -0.06784 0.000001000.00000 73 D27 -0.17624 -0.23652 0.000001000.00000 74 D28 0.01382 -0.07106 0.000001000.00000 75 D29 -0.17444 -0.23974 0.000001000.00000 76 D30 0.06049 0.04496 0.000001000.00000 77 D31 0.05866 0.04805 0.000001000.00000 78 D32 0.00023 -0.00142 0.000001000.00000 79 D33 -0.00041 0.05080 0.000001000.00000 80 D34 0.00147 0.08763 0.000001000.00000 81 D35 -0.01087 -0.08798 0.000001000.00000 82 D36 -0.01151 -0.03577 0.000001000.00000 83 D37 -0.00963 0.00107 0.000001000.00000 84 D38 0.01144 -0.05206 0.000001000.00000 85 D39 0.01080 0.00016 0.000001000.00000 86 D40 0.01268 0.03699 0.000001000.00000 87 D41 -0.06004 -0.04321 0.000001000.00000 88 D42 -0.05824 -0.04643 0.000001000.00000 RFO step: Lambda0=4.143894509D-02 Lambda=-9.03109640D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03540197 RMS(Int)= 0.00088488 Iteration 2 RMS(Cart)= 0.00134344 RMS(Int)= 0.00018853 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00018853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60777 -0.00316 0.00000 0.00186 0.00186 2.60963 R2 2.02842 -0.00042 0.00000 -0.00013 -0.00013 2.02830 R3 2.03076 -0.00050 0.00000 -0.00066 -0.00066 2.03009 R4 2.60777 -0.00316 0.00000 0.00186 0.00186 2.60963 R5 2.03774 -0.00256 0.00000 -0.00036 -0.00036 2.03738 R6 4.18193 0.00342 0.00000 -0.09352 -0.09352 4.08841 R7 2.02842 -0.00042 0.00000 -0.00013 -0.00013 2.02830 R8 2.03076 -0.00050 0.00000 -0.00066 -0.00066 2.03009 R9 2.60833 -0.00300 0.00000 0.00142 0.00142 2.60975 R10 2.03117 -0.00058 0.00000 -0.00092 -0.00092 2.03024 R11 2.02884 -0.00050 0.00000 -0.00037 -0.00037 2.02847 R12 2.60833 -0.00300 0.00000 0.00142 0.00142 2.60975 R13 2.03786 -0.00255 0.00000 -0.00046 -0.00046 2.03740 R14 2.03117 -0.00058 0.00000 -0.00092 -0.00092 2.03024 R15 2.02884 -0.00050 0.00000 -0.00037 -0.00037 2.02847 R16 4.18193 0.00342 0.00000 -0.09353 -0.09352 4.08841 A1 2.11014 -0.00083 0.00000 -0.00597 -0.00655 2.10359 A2 2.07916 -0.00010 0.00000 -0.00421 -0.00420 2.07495 A3 2.01765 0.00026 0.00000 -0.00448 -0.00458 2.01307 A4 2.10141 0.00407 0.00000 -0.00276 -0.00301 2.09841 A5 2.06007 -0.00239 0.00000 -0.00221 -0.00221 2.05785 A6 2.06007 -0.00239 0.00000 -0.00221 -0.00221 2.05785 A7 1.72101 0.00318 0.00000 0.03822 0.03783 1.75884 A8 2.11014 -0.00083 0.00000 -0.00597 -0.00655 2.10359 A9 2.07916 -0.00010 0.00000 -0.00421 -0.00420 2.07495 A10 1.72685 0.00191 0.00000 0.01132 0.01147 1.73832 A11 1.62713 -0.00369 0.00000 -0.01582 -0.01565 1.61148 A12 2.01765 0.00026 0.00000 -0.00448 -0.00458 2.01307 A13 1.72422 0.00301 0.00000 0.03780 0.03739 1.76161 A14 1.63162 -0.00389 0.00000 -0.02098 -0.02085 1.61077 A15 1.73202 0.00172 0.00000 0.00726 0.00736 1.73939 A16 2.07657 0.00003 0.00000 -0.00220 -0.00204 2.07453 A17 2.10776 -0.00066 0.00000 -0.00412 -0.00454 2.10322 A18 2.01724 0.00019 0.00000 -0.00480 -0.00487 2.01237 A19 2.10005 0.00411 0.00000 -0.00282 -0.00301 2.09704 A20 2.05952 -0.00239 0.00000 -0.00171 -0.00171 2.05781 A21 2.05952 -0.00239 0.00000 -0.00171 -0.00171 2.05781 A22 2.07657 0.00003 0.00000 -0.00220 -0.00204 2.07453 A23 2.10776 -0.00066 0.00000 -0.00412 -0.00454 2.10322 A24 2.01724 0.00019 0.00000 -0.00480 -0.00487 2.01237 A25 1.72101 0.00318 0.00000 0.03822 0.03783 1.75884 A26 1.72685 0.00191 0.00000 0.01132 0.01147 1.73832 A27 1.62713 -0.00369 0.00000 -0.01582 -0.01565 1.61148 A28 1.72422 0.00301 0.00000 0.03780 0.03739 1.76161 A29 1.63162 -0.00389 0.00000 -0.02098 -0.02085 1.61077 A30 1.73202 0.00172 0.00000 0.00726 0.00736 1.73939 D1 -3.13194 -0.00294 0.00000 -0.03295 -0.03316 3.11809 D2 0.38671 -0.00032 0.00000 -0.01144 -0.01155 0.37516 D3 -0.41777 -0.00462 0.00000 -0.07305 -0.07301 -0.49078 D4 3.10088 -0.00200 0.00000 -0.05154 -0.05141 3.04948 D5 -1.30312 0.00710 0.00000 0.07014 0.07024 -1.23289 D6 3.13194 0.00294 0.00000 0.03296 0.03316 -3.11809 D7 0.41777 0.00462 0.00000 0.07306 0.07301 0.49078 D8 1.46141 0.00448 0.00000 0.04862 0.04863 1.51004 D9 -0.38671 0.00032 0.00000 0.01144 0.01155 -0.37516 D10 -3.10088 0.00200 0.00000 0.05154 0.05141 -3.04948 D11 0.00012 0.00002 0.00000 0.00000 -0.00002 0.00010 D12 2.09517 -0.00030 0.00000 -0.00070 -0.00097 2.09420 D13 -2.15252 -0.00067 0.00000 -0.00899 -0.00933 -2.16185 D14 2.15283 0.00061 0.00000 0.00795 0.00833 2.16116 D15 -2.03530 0.00029 0.00000 0.00725 0.00737 -2.02793 D16 0.00019 -0.00008 0.00000 -0.00104 -0.00099 -0.00080 D17 -2.09613 0.00040 0.00000 0.00174 0.00196 -2.09417 D18 -0.00108 0.00008 0.00000 0.00105 0.00101 -0.00007 D19 2.03442 -0.00029 0.00000 -0.00724 -0.00735 2.02706 D20 1.29802 -0.00700 0.00000 -0.06894 -0.06904 1.22898 D21 -1.45927 -0.00453 0.00000 -0.05067 -0.05069 -1.50996 D22 -0.42937 -0.00421 0.00000 -0.06600 -0.06599 -0.49536 D23 3.09652 -0.00174 0.00000 -0.04773 -0.04763 3.04889 D24 -3.12943 -0.00314 0.00000 -0.03637 -0.03652 3.11724 D25 0.39647 -0.00067 0.00000 -0.01809 -0.01817 0.37830 D26 0.42937 0.00421 0.00000 0.06600 0.06599 0.49536 D27 3.12943 0.00314 0.00000 0.03636 0.03652 -3.11724 D28 -3.09652 0.00174 0.00000 0.04773 0.04763 -3.04889 D29 -0.39647 0.00067 0.00000 0.01809 0.01817 -0.37830 D30 1.30312 -0.00710 0.00000 -0.07014 -0.07024 1.23289 D31 -1.46141 -0.00448 0.00000 -0.04862 -0.04863 -1.51004 D32 -0.00012 -0.00002 0.00000 0.00000 0.00002 -0.00010 D33 -2.09517 0.00030 0.00000 0.00070 0.00097 -2.09420 D34 2.15252 0.00067 0.00000 0.00899 0.00933 2.16185 D35 -2.15283 -0.00061 0.00000 -0.00795 -0.00833 -2.16116 D36 2.03530 -0.00029 0.00000 -0.00725 -0.00737 2.02793 D37 -0.00019 0.00008 0.00000 0.00104 0.00099 0.00080 D38 2.09613 -0.00040 0.00000 -0.00175 -0.00196 2.09417 D39 0.00108 -0.00008 0.00000 -0.00105 -0.00101 0.00007 D40 -2.03442 0.00029 0.00000 0.00724 0.00735 -2.02706 D41 -1.29802 0.00700 0.00000 0.06894 0.06904 -1.22898 D42 1.45927 0.00453 0.00000 0.05067 0.05069 1.50996 Item Value Threshold Converged? Maximum Force 0.007099 0.000450 NO RMS Force 0.002732 0.000300 NO Maximum Displacement 0.146947 0.001800 NO RMS Displacement 0.035300 0.001200 NO Predicted change in Energy=-4.072955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483276 -2.469963 1.197238 2 6 0 -0.222224 -1.199227 1.670651 3 6 0 -0.580155 -0.092698 0.925994 4 6 0 0.843488 -0.220404 -0.698085 5 6 0 1.543296 -1.357167 -0.344172 6 6 0 0.940335 -2.596845 -0.426936 7 1 0 -0.187858 -3.333541 1.762035 8 1 0 0.563272 -1.083987 2.400096 9 1 0 2.378983 -1.246421 0.327962 10 1 0 0.163360 -2.748159 -1.153337 11 1 0 1.471448 -3.481869 -0.132188 12 1 0 -1.317170 -2.616255 0.535954 13 1 0 -0.360249 0.896644 1.279375 14 1 0 -1.417010 -0.166342 0.256422 15 1 0 0.063560 -0.299245 -1.432756 16 1 0 1.299071 0.747962 -0.614807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380955 0.000000 3 C 2.394649 1.380955 0.000000 4 C 3.226928 2.775743 2.163494 0.000000 5 C 2.778714 2.683565 2.778714 1.381019 0.000000 6 C 2.163494 2.775743 3.226928 2.393820 1.381019 7 H 1.073329 2.136545 3.369855 4.099693 3.367351 8 H 2.112595 1.078134 2.112595 3.228471 2.926787 9 H 3.231906 2.927681 3.231906 2.112635 1.078147 10 H 2.453718 3.243883 3.453680 2.656948 2.119865 11 H 2.571434 3.365889 4.100647 3.369232 2.136459 12 H 1.074280 2.120002 2.657755 3.454186 3.246874 13 H 3.369855 2.136545 1.073329 2.570434 3.367351 14 H 2.657755 2.120002 1.074280 2.454356 3.246874 15 H 3.453680 3.243883 2.453718 1.074357 2.119865 16 H 4.100647 3.365889 2.571434 1.073418 2.136459 6 7 8 9 10 6 C 0.000000 7 H 2.570434 0.000000 8 H 3.228471 2.455974 0.000000 9 H 2.112635 3.605732 2.759879 0.000000 10 H 1.074357 2.994231 3.944146 3.059158 0.000000 11 H 1.073418 2.522574 3.603760 2.456132 1.814434 12 H 2.454356 1.814695 3.059237 3.947309 2.250128 13 H 4.099693 4.261120 2.455974 3.605732 4.413258 14 H 3.454186 3.716023 3.059237 3.947309 3.339277 15 H 2.656948 4.413258 3.944146 3.059158 2.466822 16 H 3.369232 4.951667 3.603760 2.456132 3.715201 11 12 13 14 15 11 H 0.000000 12 H 2.995345 0.000000 13 H 4.951667 3.716023 0.000000 14 H 4.414400 2.467829 1.814695 0.000000 15 H 3.715201 3.339277 2.994231 2.250128 0.000000 16 H 4.260764 4.414400 2.522574 2.995345 1.814434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190950 -1.082312 1.197325 2 6 0 -0.446772 -1.340691 0.000000 3 6 0 0.190950 -1.082312 -1.197325 4 6 0 0.190950 1.081181 -1.196910 5 6 0 -0.446340 1.342873 0.000000 6 6 0 0.190950 1.081181 1.196910 7 1 0 -0.308190 -1.261102 2.130560 8 1 0 -1.524254 -1.378190 0.000000 9 1 0 -1.523789 1.381689 0.000000 10 1 0 1.263828 1.124125 1.233411 11 1 0 -0.307397 1.261472 2.130382 12 1 0 1.263717 -1.126003 1.233914 13 1 0 -0.308190 -1.261102 -2.130560 14 1 0 1.263717 -1.126003 -1.233914 15 1 0 1.263828 1.124125 -1.233411 16 1 0 -0.307397 1.261472 -2.130382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426427 3.8066357 2.4302547 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6524836274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.599635213 A.U. after 12 cycles Convg = 0.5591D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005726275 0.000770011 0.000514062 2 6 -0.009764706 -0.000542073 -0.001263254 3 6 0.005764670 -0.000172152 0.000621562 4 6 0.001554881 0.000456538 0.005140783 5 6 -0.003018731 -0.001133735 -0.008858222 6 6 0.001539348 0.000837713 0.005097292 7 1 0.000273805 0.000189574 0.000064883 8 1 -0.005010077 0.000066017 0.002368036 9 1 0.001726217 -0.000537638 -0.005328581 10 1 0.001488838 -0.000595508 -0.001137337 11 1 0.000049956 0.000225843 0.000305125 12 1 -0.001043260 -0.000386137 0.001700662 13 1 0.000287542 -0.000147503 0.000103344 14 1 -0.001086449 0.000673636 0.001579743 15 1 0.001446553 0.000442087 -0.001255725 16 1 0.000065137 -0.000146674 0.000347629 ------------------------------------------------------------------- Cartesian Forces: Max 0.009764706 RMS 0.002851884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004356596 RMS 0.001835737 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.04081 0.01487 0.01671 0.02023 0.02850 Eigenvalues --- 0.04061 0.00595 0.05220 0.05447 0.06065 Eigenvalues --- 0.06355 0.06408 0.06693 0.06746 0.07152 Eigenvalues --- 0.07939 0.08061 0.08127 0.08193 0.08599 Eigenvalues --- 0.09432 0.09711 0.14739 0.14771 0.15290 Eigenvalues --- 0.15640 0.18780 0.32473 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34496 0.34598 0.38481 0.40410 0.40526 Eigenvalues --- 0.42354 0.579351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00035 0.00000 0.00000 -0.00035 0.00000 R6 R7 R8 R9 R10 1 0.37972 0.00000 0.00000 -0.00046 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00046 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37972 0.04150 -0.05913 -0.04289 0.00000 A5 A6 A7 A8 A9 1 0.01545 -0.01545 -0.07364 -0.04150 0.05913 A10 A11 A12 A13 A14 1 -0.10658 0.05708 0.04289 -0.07446 0.05781 A15 A16 A17 A18 A19 1 -0.10830 0.05985 -0.04195 0.04408 0.00000 A20 A21 A22 A23 A24 1 -0.01579 0.01579 -0.05985 0.04195 -0.04408 A25 A26 A27 A28 A29 1 0.07364 0.10658 -0.05708 0.07446 -0.05781 A30 D1 D2 D3 D4 1 0.10830 0.23775 0.24120 0.08092 0.08436 D5 D6 D7 D8 D9 1 0.04069 0.23775 0.08092 0.04413 0.24120 D10 D11 D12 D13 D14 1 0.08436 -0.00131 0.06286 0.10615 -0.10659 D15 D16 D17 D18 D19 1 -0.04242 0.00087 -0.06455 -0.00037 0.04292 D20 D21 D22 D23 D24 1 -0.03962 -0.04318 -0.08064 -0.08420 -0.24001 D25 D26 D27 D28 D29 1 -0.24357 -0.08064 -0.24001 -0.08420 -0.24357 D30 D31 D32 D33 D34 1 0.04069 0.04413 -0.00131 0.06286 0.10615 D35 D36 D37 D38 D39 1 -0.10659 -0.04242 0.00087 -0.06455 -0.00037 D40 D41 D42 1 0.04292 -0.03962 -0.04318 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8303 Tangent TS vect // Eig F Eigenval 1 R1 0.05341 0.00035 0.00000 0.04081 2 R2 0.00411 0.00000 0.00009 0.01487 3 R3 0.00302 0.00000 -0.00786 0.01671 4 R4 -0.05341 -0.00035 0.00008 0.02023 5 R5 0.00000 0.00000 0.00474 0.02850 6 R6 0.57993 0.37972 -0.00029 0.04061 7 R7 -0.00411 0.00000 0.00000 0.00595 8 R8 -0.00302 0.00000 0.00000 0.05220 9 R9 -0.05404 -0.00046 0.00000 0.05447 10 R10 -0.00302 0.00000 0.00000 0.06065 11 R11 -0.00411 0.00000 -0.00037 0.06355 12 R12 0.05404 0.00046 -0.00010 0.06408 13 R13 0.00000 0.00000 0.00000 0.06693 14 R14 0.00302 0.00000 0.00000 0.06746 15 R15 0.00411 0.00000 -0.00261 0.07152 16 R16 -0.57993 -0.37972 -0.00034 0.07939 17 A1 -0.03136 0.04150 0.00000 0.08061 18 A2 -0.00533 -0.05913 0.00000 0.08127 19 A3 -0.02561 -0.04289 -0.00135 0.08193 20 A4 0.00000 0.00000 -0.00038 0.08599 21 A5 -0.00810 0.01545 0.00000 0.09432 22 A6 0.00810 -0.01545 0.00166 0.09711 23 A7 -0.10981 -0.07364 0.00000 0.14739 24 A8 0.03136 -0.04150 0.00000 0.14771 25 A9 0.00533 0.05913 -0.00051 0.15290 26 A10 -0.03092 -0.10658 -0.00232 0.15640 27 A11 0.00641 0.05708 0.00000 0.18780 28 A12 0.02561 0.04289 0.00294 0.32473 29 A13 -0.10857 -0.07446 0.00011 0.34435 30 A14 -0.01102 0.05781 0.00000 0.34436 31 A15 -0.04905 -0.10830 0.00000 0.34436 32 A16 0.01964 0.05985 -0.00021 0.34437 33 A17 0.04632 -0.04195 0.00004 0.34440 34 A18 0.01161 0.04408 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00776 -0.01579 -0.00053 0.34496 37 A21 -0.00776 0.01579 0.00001 0.34598 38 A22 -0.01964 -0.05985 0.00006 0.38481 39 A23 -0.04632 0.04195 0.00000 0.40410 40 A24 -0.01161 -0.04408 0.00368 0.40526 41 A25 0.10981 0.07364 0.00000 0.42354 42 A26 0.03092 0.10658 0.01312 0.57935 43 A27 -0.00641 -0.05708 0.000001000.00000 44 A28 0.10857 0.07446 0.000001000.00000 45 A29 0.01102 -0.05781 0.000001000.00000 46 A30 0.04905 0.10830 0.000001000.00000 47 D1 0.15989 0.23775 0.000001000.00000 48 D2 0.15808 0.24120 0.000001000.00000 49 D3 0.00390 0.08092 0.000001000.00000 50 D4 0.00209 0.08436 0.000001000.00000 51 D5 0.05941 0.04069 0.000001000.00000 52 D6 0.15989 0.23775 0.000001000.00000 53 D7 0.00390 0.08092 0.000001000.00000 54 D8 0.05760 0.04413 0.000001000.00000 55 D9 0.15808 0.24120 0.000001000.00000 56 D10 0.00209 0.08436 0.000001000.00000 57 D11 0.00016 -0.00131 0.000001000.00000 58 D12 0.00057 0.06286 0.000001000.00000 59 D13 0.00385 0.10615 0.000001000.00000 60 D14 -0.01320 -0.10659 0.000001000.00000 61 D15 -0.01279 -0.04242 0.000001000.00000 62 D16 -0.00951 0.00087 0.000001000.00000 63 D17 0.01034 -0.06455 0.000001000.00000 64 D18 0.01075 -0.00037 0.000001000.00000 65 D19 0.01403 0.04292 0.000001000.00000 66 D20 -0.05900 -0.03962 0.000001000.00000 67 D21 -0.05725 -0.04318 0.000001000.00000 68 D22 0.01224 -0.08064 0.000001000.00000 69 D23 0.01399 -0.08420 0.000001000.00000 70 D24 -0.17500 -0.24001 0.000001000.00000 71 D25 -0.17325 -0.24357 0.000001000.00000 72 D26 0.01224 -0.08064 0.000001000.00000 73 D27 -0.17500 -0.24001 0.000001000.00000 74 D28 0.01399 -0.08420 0.000001000.00000 75 D29 -0.17325 -0.24357 0.000001000.00000 76 D30 0.05941 0.04069 0.000001000.00000 77 D31 0.05760 0.04413 0.000001000.00000 78 D32 0.00016 -0.00131 0.000001000.00000 79 D33 0.00057 0.06286 0.000001000.00000 80 D34 0.00385 0.10615 0.000001000.00000 81 D35 -0.01320 -0.10659 0.000001000.00000 82 D36 -0.01279 -0.04242 0.000001000.00000 83 D37 -0.00951 0.00087 0.000001000.00000 84 D38 0.01034 -0.06455 0.000001000.00000 85 D39 0.01075 -0.00037 0.000001000.00000 86 D40 0.01403 0.04292 0.000001000.00000 87 D41 -0.05900 -0.03962 0.000001000.00000 88 D42 -0.05725 -0.04318 0.000001000.00000 RFO step: Lambda0=4.081450637D-02 Lambda=-4.18207000D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.03039306 RMS(Int)= 0.00076183 Iteration 2 RMS(Cart)= 0.00108898 RMS(Int)= 0.00021164 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00021164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60963 -0.00150 0.00000 0.00385 0.00385 2.61348 R2 2.02830 -0.00004 0.00000 0.00068 0.00068 2.02898 R3 2.03009 -0.00018 0.00000 -0.00017 -0.00017 2.02993 R4 2.60963 -0.00150 0.00000 0.00385 0.00385 2.61348 R5 2.03738 -0.00204 0.00000 -0.00071 -0.00071 2.03667 R6 4.08841 0.00375 0.00000 -0.07831 -0.07831 4.01010 R7 2.02830 -0.00004 0.00000 0.00068 0.00068 2.02898 R8 2.03009 -0.00018 0.00000 -0.00017 -0.00017 2.02993 R9 2.60975 -0.00136 0.00000 0.00357 0.00357 2.61332 R10 2.03024 -0.00022 0.00000 -0.00036 -0.00036 2.02988 R11 2.02847 -0.00008 0.00000 0.00051 0.00051 2.02898 R12 2.60975 -0.00136 0.00000 0.00357 0.00357 2.61332 R13 2.03740 -0.00204 0.00000 -0.00079 -0.00079 2.03661 R14 2.03024 -0.00022 0.00000 -0.00036 -0.00036 2.02988 R15 2.02847 -0.00008 0.00000 0.00051 0.00051 2.02898 R16 4.08841 0.00375 0.00000 -0.07831 -0.07831 4.01010 A1 2.10359 -0.00058 0.00000 -0.00749 -0.00802 2.09556 A2 2.07495 -0.00010 0.00000 -0.00521 -0.00549 2.06946 A3 2.01307 0.00001 0.00000 -0.00767 -0.00792 2.00515 A4 2.09841 0.00376 0.00000 0.00207 0.00178 2.10019 A5 2.05785 -0.00204 0.00000 -0.00275 -0.00265 2.05520 A6 2.05785 -0.00204 0.00000 -0.00275 -0.00265 2.05520 A7 1.75884 0.00153 0.00000 0.03209 0.03159 1.79043 A8 2.10359 -0.00058 0.00000 -0.00749 -0.00802 2.09556 A9 2.07495 -0.00010 0.00000 -0.00521 -0.00549 2.06946 A10 1.73832 0.00159 0.00000 0.01290 0.01315 1.75147 A11 1.61148 -0.00170 0.00000 -0.00112 -0.00093 1.61055 A12 2.01307 0.00001 0.00000 -0.00767 -0.00792 2.00515 A13 1.76161 0.00135 0.00000 0.03106 0.03054 1.79215 A14 1.61077 -0.00165 0.00000 -0.00364 -0.00347 1.60730 A15 1.73939 0.00158 0.00000 0.01054 0.01078 1.75017 A16 2.07453 -0.00011 0.00000 -0.00405 -0.00422 2.07031 A17 2.10322 -0.00051 0.00000 -0.00626 -0.00670 2.09652 A18 2.01237 0.00000 0.00000 -0.00759 -0.00777 2.00460 A19 2.09704 0.00384 0.00000 0.00241 0.00219 2.09923 A20 2.05781 -0.00206 0.00000 -0.00230 -0.00222 2.05558 A21 2.05781 -0.00206 0.00000 -0.00230 -0.00222 2.05558 A22 2.07453 -0.00011 0.00000 -0.00405 -0.00422 2.07031 A23 2.10322 -0.00051 0.00000 -0.00626 -0.00670 2.09652 A24 2.01237 0.00000 0.00000 -0.00759 -0.00777 2.00460 A25 1.75884 0.00153 0.00000 0.03209 0.03159 1.79043 A26 1.73832 0.00159 0.00000 0.01290 0.01315 1.75147 A27 1.61148 -0.00170 0.00000 -0.00112 -0.00093 1.61055 A28 1.76161 0.00135 0.00000 0.03106 0.03054 1.79215 A29 1.61077 -0.00165 0.00000 -0.00364 -0.00347 1.60730 A30 1.73939 0.00158 0.00000 0.01054 0.01078 1.75017 D1 3.11809 -0.00160 0.00000 -0.02743 -0.02772 3.09038 D2 0.37516 -0.00023 0.00000 -0.01733 -0.01749 0.35767 D3 -0.49078 -0.00322 0.00000 -0.07828 -0.07819 -0.56897 D4 3.04948 -0.00186 0.00000 -0.06817 -0.06797 2.98151 D5 -1.23289 0.00436 0.00000 0.06218 0.06232 -1.17056 D6 -3.11809 0.00160 0.00000 0.02743 0.02772 -3.09038 D7 0.49078 0.00322 0.00000 0.07828 0.07819 0.56897 D8 1.51004 0.00299 0.00000 0.05208 0.05210 1.56215 D9 -0.37516 0.00023 0.00000 0.01733 0.01749 -0.35767 D10 -3.04948 0.00186 0.00000 0.06817 0.06797 -2.98151 D11 0.00010 0.00002 0.00000 -0.00004 -0.00007 0.00003 D12 2.09420 -0.00028 0.00000 -0.00022 -0.00032 2.09388 D13 -2.16185 -0.00042 0.00000 -0.00739 -0.00763 -2.16948 D14 2.16116 0.00045 0.00000 0.00698 0.00722 2.16838 D15 -2.02793 0.00014 0.00000 0.00680 0.00697 -2.02096 D16 -0.00080 0.00000 0.00000 -0.00036 -0.00035 -0.00114 D17 -2.09417 0.00031 0.00000 0.00056 0.00062 -2.09354 D18 -0.00007 0.00000 0.00000 0.00039 0.00037 0.00030 D19 2.02706 -0.00014 0.00000 -0.00678 -0.00694 2.02012 D20 1.22898 -0.00426 0.00000 -0.06038 -0.06053 1.16844 D21 -1.50996 -0.00300 0.00000 -0.05388 -0.05391 -1.56387 D22 -0.49536 -0.00308 0.00000 -0.07322 -0.07317 -0.56853 D23 3.04889 -0.00182 0.00000 -0.06672 -0.06654 2.98234 D24 3.11724 -0.00160 0.00000 -0.02870 -0.02896 3.08828 D25 0.37830 -0.00035 0.00000 -0.02220 -0.02233 0.35597 D26 0.49536 0.00308 0.00000 0.07322 0.07317 0.56853 D27 -3.11724 0.00160 0.00000 0.02870 0.02896 -3.08828 D28 -3.04889 0.00182 0.00000 0.06672 0.06654 -2.98234 D29 -0.37830 0.00035 0.00000 0.02220 0.02233 -0.35597 D30 1.23289 -0.00436 0.00000 -0.06218 -0.06232 1.17056 D31 -1.51004 -0.00299 0.00000 -0.05208 -0.05210 -1.56215 D32 -0.00010 -0.00002 0.00000 0.00004 0.00007 -0.00003 D33 -2.09420 0.00028 0.00000 0.00022 0.00032 -2.09388 D34 2.16185 0.00042 0.00000 0.00738 0.00763 2.16948 D35 -2.16116 -0.00045 0.00000 -0.00698 -0.00722 -2.16838 D36 2.02793 -0.00014 0.00000 -0.00680 -0.00697 2.02096 D37 0.00080 0.00000 0.00000 0.00036 0.00035 0.00114 D38 2.09417 -0.00031 0.00000 -0.00056 -0.00062 2.09354 D39 0.00007 0.00000 0.00000 -0.00039 -0.00037 -0.00030 D40 -2.02706 0.00014 0.00000 0.00678 0.00694 -2.02012 D41 -1.22898 0.00426 0.00000 0.06038 0.06053 -1.16844 D42 1.50996 0.00300 0.00000 0.05388 0.05391 1.56387 Item Value Threshold Converged? Maximum Force 0.004357 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.146995 0.001800 NO RMS Displacement 0.030343 0.001200 NO Predicted change in Energy=-2.134559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466070 -2.473176 1.183930 2 6 0 -0.248097 -1.199563 1.676946 3 6 0 -0.563143 -0.091189 0.912147 4 6 0 0.833424 -0.216415 -0.680658 5 6 0 1.546327 -1.360011 -0.370183 6 6 0 0.930464 -2.597608 -0.408966 7 1 0 -0.176537 -3.330541 1.761775 8 1 0 0.491948 -1.081035 2.451447 9 1 0 2.421155 -1.253577 0.250176 10 1 0 0.152158 -2.762623 -1.130661 11 1 0 1.472360 -3.478408 -0.120262 12 1 0 -1.298217 -2.633051 0.523732 13 1 0 -0.348722 0.894582 1.279693 14 1 0 -1.399356 -0.151258 0.240562 15 1 0 0.051026 -0.280999 -1.413812 16 1 0 1.300149 0.747357 -0.602418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382991 0.000000 3 C 2.399406 1.382991 0.000000 4 C 3.202864 2.773908 2.122053 0.000000 5 C 2.775634 2.726984 2.775634 1.382909 0.000000 6 C 2.122053 2.773908 3.202864 2.398606 1.382909 7 H 1.073690 2.133866 3.371162 4.084517 3.375870 8 H 2.112452 1.077760 2.112452 3.267148 3.025085 9 H 3.270380 3.027127 3.270380 2.112592 1.077728 10 H 2.413155 3.238212 3.438210 2.673911 2.118810 11 H 2.543408 3.373880 4.084409 3.370887 2.134370 12 H 1.074192 2.118382 2.674372 3.440142 3.242090 13 H 3.371162 2.133866 1.073690 2.544555 3.375870 14 H 2.674372 2.118382 1.074192 2.416236 3.242090 15 H 3.438210 3.238212 2.413155 1.074166 2.118810 16 H 4.084409 3.373880 2.543408 1.073690 2.134370 6 7 8 9 10 6 C 0.000000 7 H 2.544555 0.000000 8 H 3.267148 2.445976 0.000000 9 H 2.112592 3.653316 2.932099 0.000000 10 H 1.074166 2.965932 3.971737 3.054877 0.000000 11 H 1.073690 2.506550 3.649972 2.446897 1.810024 12 H 2.416236 1.810361 3.054427 3.976368 2.203949 13 H 4.084517 4.256022 2.445976 3.653316 4.408610 14 H 3.440142 3.730579 3.054427 3.976368 3.332669 15 H 2.673911 4.408610 3.971737 3.054877 2.499772 16 H 3.370887 4.939561 3.649972 2.446897 3.730534 11 12 13 14 15 11 H 0.000000 12 H 2.967398 0.000000 13 H 4.939561 3.730579 0.000000 14 H 4.409861 2.499943 1.810361 0.000000 15 H 3.730534 3.332669 2.965932 2.203949 0.000000 16 H 4.256667 4.409861 2.506550 2.967398 1.810024 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185354 -1.061169 1.199703 2 6 0 -0.433075 -1.362705 0.000000 3 6 0 0.185354 -1.061169 -1.199703 4 6 0 0.185354 1.060884 -1.199303 5 6 0 -0.432757 1.364279 0.000000 6 6 0 0.185354 1.060884 1.199303 7 1 0 -0.318529 -1.253929 2.128011 8 1 0 -1.506064 -1.463998 0.000000 9 1 0 -1.505472 1.468101 0.000000 10 1 0 1.257612 1.100095 1.249886 11 1 0 -0.317587 1.252620 2.128334 12 1 0 1.257520 -1.103854 1.249971 13 1 0 -0.318529 -1.253929 -2.128011 14 1 0 1.257520 -1.103854 -1.249971 15 1 0 1.257612 1.100095 -1.249886 16 1 0 -0.317587 1.252620 -2.128334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483360 3.8370781 2.4316382 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9076833923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.601812867 A.U. after 10 cycles Convg = 0.7271D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001890009 0.000906951 0.002487883 2 6 -0.004552053 -0.000418121 -0.002038695 3 6 0.001933872 -0.000169376 0.002610691 4 6 0.002509707 0.000092378 0.001618199 5 6 -0.002755439 -0.000583578 -0.004130511 6 6 0.002494081 0.000475817 0.001574449 7 1 0.000035287 0.000116319 0.000286813 8 1 -0.003052448 -0.000017859 0.000933716 9 1 0.000512323 -0.000336900 -0.003135687 10 1 0.000789234 -0.000396461 -0.000910987 11 1 0.000409882 0.000145666 -0.000081355 12 1 -0.000703742 -0.000347823 0.000803428 13 1 0.000041887 -0.000045615 0.000305290 14 1 -0.000736741 0.000461918 0.000711037 15 1 0.000763154 0.000243509 -0.000984007 16 1 0.000420986 -0.000126823 -0.000050264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552053 RMS 0.001553180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003996386 RMS 0.001174723 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00591 0.01428 0.01710 0.02022 0.02877 Eigenvalues --- 0.04024 0.04136 0.05275 0.05383 0.06186 Eigenvalues --- 0.06201 0.06429 0.06590 0.06749 0.07168 Eigenvalues --- 0.07913 0.08144 0.08213 0.08295 0.08601 Eigenvalues --- 0.09699 0.09896 0.14707 0.14738 0.15604 Eigenvalues --- 0.15816 0.19037 0.32372 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34598 0.38489 0.40449 0.40471 Eigenvalues --- 0.42260 0.574871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00321 0.00000 0.00000 -0.00321 0.00000 R6 R7 R8 R9 R10 1 0.00017 0.00000 0.00000 0.00323 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00323 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00017 -0.01151 0.00970 -0.00128 0.00000 A5 A6 A7 A8 A9 1 0.00500 -0.00500 -0.00964 0.01151 -0.00970 A10 A11 A12 A13 A14 1 -0.01027 0.01374 0.00128 0.00958 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00976 -0.01154 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00496 -0.00496 -0.00976 0.01154 0.00127 A25 A26 A27 A28 A29 1 0.00964 0.01027 -0.01374 -0.00958 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08365 -0.08252 -0.09049 -0.08935 D5 D6 D7 D8 D9 1 -0.09795 -0.08365 -0.09049 -0.09681 -0.08252 D10 D11 D12 D13 D14 1 -0.08935 0.20231 0.21029 0.20731 0.20722 D15 D16 D17 D18 D19 1 0.21520 0.21222 0.21023 0.21820 0.21523 D20 D21 D22 D23 D24 1 -0.09806 -0.09693 -0.09079 -0.08965 -0.08400 D25 D26 D27 D28 D29 1 -0.08287 -0.09079 -0.08400 -0.08965 -0.08287 D30 D31 D32 D33 D34 1 -0.09795 -0.09681 0.20231 0.21029 0.20731 D35 D36 D37 D38 D39 1 0.20722 0.21520 0.21222 0.21023 0.21820 D40 D41 D42 1 0.21523 -0.09806 -0.09693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00321 0.00000 0.00591 2 R2 0.00412 0.00000 0.00000 0.01428 3 R3 0.00302 0.00000 -0.00354 0.01710 4 R4 -0.05315 -0.00321 0.00002 0.02022 5 R5 0.00000 0.00000 -0.00191 0.02877 6 R6 0.58112 0.00017 0.00000 0.04024 7 R7 -0.00412 0.00000 -0.00011 0.04136 8 R8 -0.00302 0.00000 0.00000 0.05275 9 R9 -0.05371 0.00323 0.00000 0.05383 10 R10 -0.00302 0.00000 0.00067 0.06186 11 R11 -0.00412 0.00000 0.00000 0.06201 12 R12 0.05371 -0.00323 -0.00005 0.06429 13 R13 0.00000 0.00000 0.00000 0.06590 14 R14 0.00302 0.00000 0.00000 0.06749 15 R15 0.00412 0.00000 -0.00041 0.07168 16 R16 -0.58112 -0.00017 0.00009 0.07913 17 A1 -0.03507 -0.01151 0.00000 0.08144 18 A2 -0.00737 0.00970 0.00000 0.08213 19 A3 -0.02687 -0.00128 -0.00035 0.08295 20 A4 0.00000 0.00000 -0.00019 0.08601 21 A5 -0.00742 0.00500 0.00000 0.09699 22 A6 0.00742 -0.00500 0.00112 0.09896 23 A7 -0.10992 -0.00964 0.00000 0.14707 24 A8 0.03507 0.01151 0.00000 0.14738 25 A9 0.00737 -0.00970 -0.00110 0.15604 26 A10 -0.03192 -0.01027 -0.00083 0.15816 27 A11 0.00705 0.01374 0.00000 0.19037 28 A12 0.02687 0.00128 0.00230 0.32372 29 A13 -0.10880 0.00958 -0.00001 0.34435 30 A14 -0.01071 -0.01357 0.00000 0.34436 31 A15 -0.05029 0.01012 0.00000 0.34436 32 A16 0.02197 0.00976 0.00012 0.34437 33 A17 0.05023 -0.01154 0.00001 0.34440 34 A18 0.01306 -0.00127 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00711 0.00496 0.00008 0.34497 37 A21 -0.00711 -0.00496 0.00000 0.34598 38 A22 -0.02197 -0.00976 0.00002 0.38489 39 A23 -0.05023 0.01154 0.00275 0.40449 40 A24 -0.01306 0.00127 0.00000 0.40471 41 A25 0.10992 0.00964 0.00000 0.42260 42 A26 0.03192 0.01027 0.00940 0.57487 43 A27 -0.00705 -0.01374 0.000001000.00000 44 A28 0.10880 -0.00958 0.000001000.00000 45 A29 0.01071 0.01357 0.000001000.00000 46 A30 0.05029 -0.01012 0.000001000.00000 47 D1 0.15842 -0.08365 0.000001000.00000 48 D2 0.15673 -0.08252 0.000001000.00000 49 D3 0.00372 -0.09049 0.000001000.00000 50 D4 0.00203 -0.08935 0.000001000.00000 51 D5 0.05793 -0.09795 0.000001000.00000 52 D6 0.15842 -0.08365 0.000001000.00000 53 D7 0.00372 -0.09049 0.000001000.00000 54 D8 0.05624 -0.09681 0.000001000.00000 55 D9 0.15673 -0.08252 0.000001000.00000 56 D10 0.00203 -0.08935 0.000001000.00000 57 D11 0.00010 0.20231 0.000001000.00000 58 D12 0.00123 0.21029 0.000001000.00000 59 D13 0.00583 0.20731 0.000001000.00000 60 D14 -0.01523 0.20722 0.000001000.00000 61 D15 -0.01411 0.21520 0.000001000.00000 62 D16 -0.00951 0.21222 0.000001000.00000 63 D17 0.00965 0.21023 0.000001000.00000 64 D18 0.01077 0.21820 0.000001000.00000 65 D19 0.01537 0.21523 0.000001000.00000 66 D20 -0.05760 -0.09806 0.000001000.00000 67 D21 -0.05598 -0.09693 0.000001000.00000 68 D22 0.01236 -0.09079 0.000001000.00000 69 D23 0.01398 -0.08965 0.000001000.00000 70 D24 -0.17346 -0.08400 0.000001000.00000 71 D25 -0.17183 -0.08287 0.000001000.00000 72 D26 0.01236 -0.09079 0.000001000.00000 73 D27 -0.17346 -0.08400 0.000001000.00000 74 D28 0.01398 -0.08965 0.000001000.00000 75 D29 -0.17183 -0.08287 0.000001000.00000 76 D30 0.05793 -0.09795 0.000001000.00000 77 D31 0.05624 -0.09681 0.000001000.00000 78 D32 0.00010 0.20231 0.000001000.00000 79 D33 0.00123 0.21029 0.000001000.00000 80 D34 0.00583 0.20731 0.000001000.00000 81 D35 -0.01523 0.20722 0.000001000.00000 82 D36 -0.01411 0.21520 0.000001000.00000 83 D37 -0.00951 0.21222 0.000001000.00000 84 D38 0.00965 0.21023 0.000001000.00000 85 D39 0.01077 0.21820 0.000001000.00000 86 D40 0.01537 0.21523 0.000001000.00000 87 D41 -0.05760 -0.09806 0.000001000.00000 88 D42 -0.05598 -0.09693 0.000001000.00000 RFO step: Lambda0=5.913439277D-03 Lambda=-1.03784019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02028577 RMS(Int)= 0.00033831 Iteration 2 RMS(Cart)= 0.00045634 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 -0.00114 0.00000 0.00207 0.00207 2.61555 R2 2.02898 0.00007 0.00000 0.00080 0.00080 2.02978 R3 2.02993 0.00010 0.00000 0.00076 0.00076 2.03069 R4 2.61348 -0.00114 0.00000 0.00207 0.00207 2.61555 R5 2.03667 -0.00143 0.00000 -0.00053 -0.00053 2.03614 R6 4.01010 0.00400 0.00000 -0.03613 -0.03613 3.97397 R7 2.02898 0.00007 0.00000 0.00080 0.00080 2.02978 R8 2.02993 0.00010 0.00000 0.00076 0.00076 2.03069 R9 2.61332 -0.00106 0.00000 0.00183 0.00183 2.61515 R10 2.02988 0.00010 0.00000 0.00069 0.00069 2.03057 R11 2.02898 0.00007 0.00000 0.00071 0.00071 2.02969 R12 2.61332 -0.00106 0.00000 0.00183 0.00183 2.61515 R13 2.03661 -0.00142 0.00000 -0.00057 -0.00057 2.03604 R14 2.02988 0.00010 0.00000 0.00069 0.00069 2.03057 R15 2.02898 0.00007 0.00000 0.00071 0.00071 2.02969 R16 4.01010 0.00400 0.00000 -0.03613 -0.03613 3.97397 A1 2.09556 -0.00043 0.00000 -0.00767 -0.00788 2.08769 A2 2.06946 0.00004 0.00000 -0.00236 -0.00256 2.06690 A3 2.00515 -0.00003 0.00000 -0.00643 -0.00659 1.99856 A4 2.10019 0.00278 0.00000 0.00296 0.00280 2.10299 A5 2.05520 -0.00143 0.00000 -0.00167 -0.00161 2.05359 A6 2.05520 -0.00143 0.00000 -0.00167 -0.00161 2.05359 A7 1.79043 0.00047 0.00000 0.01905 0.01881 1.80923 A8 2.09556 -0.00043 0.00000 -0.00767 -0.00788 2.08769 A9 2.06946 0.00004 0.00000 -0.00236 -0.00256 2.06690 A10 1.75147 0.00113 0.00000 0.00865 0.00881 1.76029 A11 1.61055 -0.00078 0.00000 0.00483 0.00489 1.61544 A12 2.00515 -0.00003 0.00000 -0.00643 -0.00659 1.99856 A13 1.79215 0.00034 0.00000 0.01804 0.01780 1.80995 A14 1.60730 -0.00059 0.00000 0.00521 0.00527 1.61257 A15 1.75017 0.00122 0.00000 0.00820 0.00837 1.75854 A16 2.07031 -0.00005 0.00000 -0.00226 -0.00243 2.06788 A17 2.09652 -0.00044 0.00000 -0.00754 -0.00773 2.08880 A18 2.00460 0.00000 0.00000 -0.00602 -0.00618 1.99843 A19 2.09923 0.00286 0.00000 0.00335 0.00324 2.10247 A20 2.05558 -0.00145 0.00000 -0.00150 -0.00146 2.05413 A21 2.05558 -0.00145 0.00000 -0.00150 -0.00146 2.05413 A22 2.07031 -0.00005 0.00000 -0.00226 -0.00243 2.06788 A23 2.09652 -0.00044 0.00000 -0.00754 -0.00773 2.08880 A24 2.00460 0.00000 0.00000 -0.00602 -0.00618 1.99843 A25 1.79043 0.00047 0.00000 0.01905 0.01881 1.80923 A26 1.75147 0.00113 0.00000 0.00865 0.00881 1.76029 A27 1.61055 -0.00078 0.00000 0.00483 0.00489 1.61544 A28 1.79215 0.00034 0.00000 0.01804 0.01780 1.80995 A29 1.60730 -0.00059 0.00000 0.00521 0.00527 1.61257 A30 1.75017 0.00122 0.00000 0.00820 0.00837 1.75854 D1 3.09038 -0.00069 0.00000 -0.01872 -0.01887 3.07150 D2 0.35767 -0.00015 0.00000 -0.01726 -0.01736 0.34031 D3 -0.56897 -0.00159 0.00000 -0.05549 -0.05544 -0.62441 D4 2.98151 -0.00105 0.00000 -0.05403 -0.05393 2.92758 D5 -1.17056 0.00222 0.00000 0.03928 0.03934 -1.13122 D6 -3.09038 0.00069 0.00000 0.01872 0.01887 -3.07150 D7 0.56897 0.00159 0.00000 0.05548 0.05544 0.62441 D8 1.56215 0.00168 0.00000 0.03783 0.03782 1.59997 D9 -0.35767 0.00015 0.00000 0.01726 0.01736 -0.34031 D10 -2.98151 0.00105 0.00000 0.05403 0.05393 -2.92758 D11 0.00003 0.00002 0.00000 -0.00015 -0.00017 -0.00013 D12 2.09388 -0.00014 0.00000 0.00207 0.00206 2.09594 D13 -2.16948 -0.00011 0.00000 -0.00191 -0.00198 -2.17147 D14 2.16838 0.00017 0.00000 0.00200 0.00206 2.17043 D15 -2.02096 0.00002 0.00000 0.00422 0.00428 -2.01668 D16 -0.00114 0.00004 0.00000 0.00024 0.00024 -0.00090 D17 -2.09354 0.00012 0.00000 -0.00237 -0.00238 -2.09593 D18 0.00030 -0.00004 0.00000 -0.00015 -0.00016 0.00015 D19 2.02012 -0.00001 0.00000 -0.00413 -0.00420 2.01592 D20 1.16844 -0.00215 0.00000 -0.03756 -0.03762 1.13082 D21 -1.56387 -0.00165 0.00000 -0.03813 -0.03813 -1.60199 D22 -0.56853 -0.00164 0.00000 -0.05367 -0.05363 -0.62216 D23 2.98234 -0.00114 0.00000 -0.05424 -0.05414 2.92821 D24 3.08828 -0.00059 0.00000 -0.01816 -0.01832 3.06996 D25 0.35597 -0.00010 0.00000 -0.01873 -0.01882 0.33715 D26 0.56853 0.00164 0.00000 0.05366 0.05363 0.62216 D27 -3.08828 0.00059 0.00000 0.01816 0.01832 -3.06996 D28 -2.98234 0.00114 0.00000 0.05424 0.05414 -2.92821 D29 -0.35597 0.00010 0.00000 0.01873 0.01882 -0.33715 D30 1.17056 -0.00222 0.00000 -0.03929 -0.03934 1.13122 D31 -1.56215 -0.00168 0.00000 -0.03783 -0.03782 -1.59997 D32 -0.00003 -0.00002 0.00000 0.00015 0.00017 0.00013 D33 -2.09388 0.00014 0.00000 -0.00207 -0.00206 -2.09594 D34 2.16948 0.00011 0.00000 0.00191 0.00198 2.17147 D35 -2.16838 -0.00017 0.00000 -0.00199 -0.00206 -2.17043 D36 2.02096 -0.00002 0.00000 -0.00421 -0.00428 2.01668 D37 0.00114 -0.00004 0.00000 -0.00024 -0.00024 0.00090 D38 2.09354 -0.00012 0.00000 0.00238 0.00238 2.09593 D39 -0.00030 0.00004 0.00000 0.00016 0.00016 -0.00015 D40 -2.02012 0.00001 0.00000 0.00413 0.00420 -2.01592 D41 -1.16844 0.00215 0.00000 0.03755 0.03762 -1.13082 D42 1.56387 0.00165 0.00000 0.03813 0.03813 1.60199 Item Value Threshold Converged? Maximum Force 0.003996 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.104833 0.001800 NO RMS Displacement 0.020299 0.001200 NO Predicted change in Energy=-5.412855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457661 -2.475381 1.178511 2 6 0 -0.267336 -1.199877 1.681070 3 6 0 -0.554888 -0.089590 0.906295 4 6 0 0.828840 -0.213688 -0.672384 5 6 0 1.547143 -1.362145 -0.389176 6 6 0 0.926038 -2.598764 -0.400249 7 1 0 -0.169384 -3.326323 1.767165 8 1 0 0.439934 -1.079334 2.484934 9 1 0 2.446734 -1.258865 0.194700 10 1 0 0.152299 -2.777086 -1.124231 11 1 0 1.478857 -3.474131 -0.114345 12 1 0 -1.292446 -2.648090 0.524251 13 1 0 -0.341302 0.892273 1.285827 14 1 0 -1.394817 -0.136074 0.237633 15 1 0 0.049946 -0.265498 -1.410800 16 1 0 1.306914 0.745056 -0.595749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384088 0.000000 3 C 2.403238 1.384088 0.000000 4 C 3.193141 2.777214 2.102934 0.000000 5 C 2.777800 2.757641 2.777800 1.383879 0.000000 6 C 2.102934 2.777214 3.193141 2.402518 1.383879 7 H 1.074113 2.130441 3.371372 4.078767 3.384415 8 H 2.112195 1.077478 2.112195 3.296855 3.092960 9 H 3.298985 3.094988 3.298985 2.112300 1.077424 10 H 2.401186 3.245519 3.441770 2.689402 2.118479 11 H 2.533590 3.383036 4.078350 3.371115 2.130887 12 H 1.074593 2.118113 2.689957 3.443560 3.248271 13 H 3.371372 2.130441 1.074113 2.535148 3.384415 14 H 2.689957 2.118113 1.074593 2.403914 3.248271 15 H 3.441770 3.245519 2.401186 1.074532 2.118479 16 H 4.078350 3.383036 2.533590 1.074066 2.130887 6 7 8 9 10 6 C 0.000000 7 H 2.535148 0.000000 8 H 3.296855 2.436272 0.000000 9 H 2.112300 3.686610 3.050352 0.000000 10 H 1.074532 2.960626 3.998896 3.051066 0.000000 11 H 1.074066 2.505717 3.683838 2.437150 1.807068 12 H 2.403914 1.807236 3.050642 4.002501 2.195773 13 H 4.078767 4.249446 2.436272 3.686610 4.417716 14 H 3.443560 3.744175 3.050642 4.002501 3.350102 15 H 2.689402 4.417716 3.998896 3.051066 2.529955 16 H 3.371115 4.933451 3.683838 2.437150 3.744050 11 12 13 14 15 11 H 0.000000 12 H 2.961463 0.000000 13 H 4.933451 3.744175 0.000000 14 H 4.418655 2.530386 1.807236 0.000000 15 H 3.744050 3.350102 2.960626 2.195773 0.000000 16 H 4.250042 4.418655 2.505717 2.961463 1.807068 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181415 -1.051394 1.201619 2 6 0 -0.422585 -1.378497 0.000000 3 6 0 0.181415 -1.051394 -1.201619 4 6 0 0.181415 1.051540 -1.201259 5 6 0 -0.422549 1.379144 0.000000 6 6 0 0.181415 1.051540 1.201259 7 1 0 -0.329202 -1.253554 2.124723 8 1 0 -1.490235 -1.523690 0.000000 9 1 0 -1.489826 1.526662 0.000000 10 1 0 1.253117 1.096428 1.264978 11 1 0 -0.328518 1.252163 2.125021 12 1 0 1.253053 -1.099345 1.265193 13 1 0 -0.329202 -1.253554 -2.124723 14 1 0 1.253053 -1.099345 -1.265193 15 1 0 1.253117 1.096428 -1.264978 16 1 0 -0.328518 1.252163 -2.125021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513403 3.8381853 2.4237583 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8448436659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602418204 A.U. after 12 cycles Convg = 0.2766D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000769017 0.000329571 0.003530360 2 6 -0.001022122 -0.000319708 -0.002436954 3 6 -0.000772383 0.000412158 0.003520937 4 6 0.003004877 0.000365839 -0.001039149 5 6 -0.002452536 -0.000196708 -0.000848039 6 6 0.003033951 -0.000347585 -0.000957748 7 1 -0.000064655 0.000020718 0.000211868 8 1 -0.001493716 -0.000064810 -0.000034507 9 1 -0.000259718 -0.000172061 -0.001415238 10 1 -0.000024868 -0.000067054 -0.000007190 11 1 0.000336084 0.000027519 -0.000193270 12 1 0.000125359 -0.000146175 -0.000152796 13 1 -0.000064721 0.000022336 0.000211683 14 1 0.000114607 0.000117652 -0.000182898 15 1 -0.000030107 0.000061499 -0.000021858 16 1 0.000338965 -0.000043192 -0.000185202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530360 RMS 0.001168512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003061432 RMS 0.000758767 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00588 0.01392 0.01675 0.02018 0.03020 Eigenvalues --- 0.03991 0.04180 0.05307 0.05342 0.06047 Eigenvalues --- 0.06193 0.06460 0.06653 0.06772 0.07144 Eigenvalues --- 0.07898 0.08197 0.08262 0.08353 0.08632 Eigenvalues --- 0.09864 0.10010 0.14714 0.14749 0.15680 Eigenvalues --- 0.16047 0.19198 0.32273 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34598 0.38513 0.40351 0.40526 Eigenvalues --- 0.42201 0.569131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00310 0.00000 0.00000 -0.00310 0.00000 R6 R7 R8 R9 R10 1 0.00016 0.00000 0.00000 0.00312 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00312 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00016 -0.01106 0.00926 -0.00126 0.00000 A5 A6 A7 A8 A9 1 0.00501 -0.00501 -0.00917 0.01106 -0.00926 A10 A11 A12 A13 A14 1 -0.01005 0.01353 0.00126 0.00912 -0.01336 A15 A16 A17 A18 A19 1 0.00991 0.00933 -0.01110 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00494 -0.00494 -0.00933 0.01110 0.00125 A25 A26 A27 A28 A29 1 0.00917 0.01005 -0.01353 -0.00912 0.01336 A30 D1 D2 D3 D4 1 -0.00991 -0.08405 -0.08290 -0.09032 -0.08918 D5 D6 D7 D8 D9 1 -0.09771 -0.08405 -0.09032 -0.09657 -0.08290 D10 D11 D12 D13 D14 1 -0.08918 0.20316 0.21057 0.20757 0.20743 D15 D16 D17 D18 D19 1 0.21484 0.21184 0.21047 0.21788 0.21488 D20 D21 D22 D23 D24 1 -0.09779 -0.09667 -0.09059 -0.08947 -0.08435 D25 D26 D27 D28 D29 1 -0.08322 -0.09059 -0.08435 -0.08947 -0.08322 D30 D31 D32 D33 D34 1 -0.09771 -0.09657 0.20316 0.21057 0.20757 D35 D36 D37 D38 D39 1 0.20743 0.21484 0.21184 0.21047 0.21788 D40 D41 D42 1 0.21488 -0.09779 -0.09667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.00310 0.00000 0.00588 2 R2 0.00412 0.00000 0.00000 0.01392 3 R3 0.00302 0.00000 -0.00077 0.01675 4 R4 -0.05295 -0.00310 0.00000 0.02018 5 R5 0.00000 0.00000 0.00001 0.03020 6 R6 0.58200 0.00016 0.00000 0.03991 7 R7 -0.00412 0.00000 0.00000 0.04180 8 R8 -0.00302 0.00000 0.00000 0.05307 9 R9 -0.05345 0.00312 0.00000 0.05342 10 R10 -0.00302 0.00000 0.00012 0.06047 11 R11 -0.00412 0.00000 0.00000 0.06193 12 R12 0.05345 -0.00312 -0.00004 0.06460 13 R13 0.00000 0.00000 0.00000 0.06653 14 R14 0.00302 0.00000 0.00000 0.06772 15 R15 0.00412 0.00000 0.00019 0.07144 16 R16 -0.58200 -0.00016 -0.00006 0.07898 17 A1 -0.03743 -0.01106 0.00000 0.08197 18 A2 -0.00911 0.00926 0.00000 0.08262 19 A3 -0.02787 -0.00126 -0.00043 0.08353 20 A4 0.00000 0.00000 -0.00007 0.08632 21 A5 -0.00692 0.00501 0.00000 0.09864 22 A6 0.00692 -0.00501 0.00017 0.10010 23 A7 -0.11008 -0.00917 0.00000 0.14714 24 A8 0.03743 0.01106 0.00000 0.14749 25 A9 0.00911 -0.00926 -0.00008 0.15680 26 A10 -0.03285 -0.01005 -0.00010 0.16047 27 A11 0.00774 0.01353 0.00000 0.19198 28 A12 0.02787 0.00126 0.00194 0.32273 29 A13 -0.10905 0.00912 -0.00001 0.34435 30 A14 -0.01034 -0.01336 0.00000 0.34436 31 A15 -0.05147 0.00991 0.00000 0.34436 32 A16 0.02416 0.00933 -0.00004 0.34437 33 A17 0.05286 -0.01110 -0.00002 0.34440 34 A18 0.01449 -0.00125 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00666 0.00494 0.00008 0.34497 37 A21 -0.00666 -0.00494 0.00001 0.34598 38 A22 -0.02416 -0.00933 0.00008 0.38513 39 A23 -0.05286 0.01110 0.00254 0.40351 40 A24 -0.01449 0.00125 0.00000 0.40526 41 A25 0.11008 0.00917 0.00000 0.42201 42 A26 0.03285 0.01005 0.00629 0.56913 43 A27 -0.00774 -0.01353 0.000001000.00000 44 A28 0.10905 -0.00912 0.000001000.00000 45 A29 0.01034 0.01336 0.000001000.00000 46 A30 0.05147 -0.00991 0.000001000.00000 47 D1 0.15723 -0.08405 0.000001000.00000 48 D2 0.15565 -0.08290 0.000001000.00000 49 D3 0.00357 -0.09032 0.000001000.00000 50 D4 0.00199 -0.08918 0.000001000.00000 51 D5 0.05681 -0.09771 0.000001000.00000 52 D6 0.15723 -0.08405 0.000001000.00000 53 D7 0.00357 -0.09032 0.000001000.00000 54 D8 0.05523 -0.09657 0.000001000.00000 55 D9 0.15565 -0.08290 0.000001000.00000 56 D10 0.00199 -0.08918 0.000001000.00000 57 D11 0.00008 0.20316 0.000001000.00000 58 D12 0.00153 0.21057 0.000001000.00000 59 D13 0.00698 0.20757 0.000001000.00000 60 D14 -0.01646 0.20743 0.000001000.00000 61 D15 -0.01502 0.21484 0.000001000.00000 62 D16 -0.00956 0.21184 0.000001000.00000 63 D17 0.00935 0.21047 0.000001000.00000 64 D18 0.01080 0.21788 0.000001000.00000 65 D19 0.01625 0.21488 0.000001000.00000 66 D20 -0.05656 -0.09779 0.000001000.00000 67 D21 -0.05505 -0.09667 0.000001000.00000 68 D22 0.01239 -0.09059 0.000001000.00000 69 D23 0.01390 -0.08947 0.000001000.00000 70 D24 -0.17221 -0.08435 0.000001000.00000 71 D25 -0.17069 -0.08322 0.000001000.00000 72 D26 0.01239 -0.09059 0.000001000.00000 73 D27 -0.17221 -0.08435 0.000001000.00000 74 D28 0.01390 -0.08947 0.000001000.00000 75 D29 -0.17069 -0.08322 0.000001000.00000 76 D30 0.05681 -0.09771 0.000001000.00000 77 D31 0.05523 -0.09657 0.000001000.00000 78 D32 0.00008 0.20316 0.000001000.00000 79 D33 0.00153 0.21057 0.000001000.00000 80 D34 0.00698 0.20757 0.000001000.00000 81 D35 -0.01646 0.20743 0.000001000.00000 82 D36 -0.01502 0.21484 0.000001000.00000 83 D37 -0.00956 0.21184 0.000001000.00000 84 D38 0.00935 0.21047 0.000001000.00000 85 D39 0.01080 0.21788 0.000001000.00000 86 D40 0.01625 0.21488 0.000001000.00000 87 D41 -0.05656 -0.09779 0.000001000.00000 88 D42 -0.05505 -0.09667 0.000001000.00000 RFO step: Lambda0=5.882985980D-03 Lambda=-1.35388593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611368 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61555 -0.00060 0.00000 0.00038 0.00038 2.61593 R2 2.02978 0.00008 0.00000 0.00034 0.00034 2.03012 R3 2.03069 0.00002 0.00000 0.00015 0.00015 2.03083 R4 2.61555 -0.00060 0.00000 0.00038 0.00038 2.61593 R5 2.03614 -0.00101 0.00000 -0.00074 -0.00074 2.03540 R6 3.97397 0.00306 0.00000 -0.00034 -0.00034 3.97363 R7 2.02978 0.00008 0.00000 0.00034 0.00034 2.03012 R8 2.03069 0.00002 0.00000 0.00015 0.00015 2.03083 R9 2.61515 -0.00049 0.00000 0.00057 0.00057 2.61572 R10 2.03057 0.00003 0.00000 0.00018 0.00018 2.03075 R11 2.02969 0.00010 0.00000 0.00037 0.00037 2.03006 R12 2.61515 -0.00049 0.00000 0.00057 0.00057 2.61572 R13 2.03604 -0.00100 0.00000 -0.00071 -0.00071 2.03533 R14 2.03057 0.00003 0.00000 0.00018 0.00018 2.03075 R15 2.02969 0.00010 0.00000 0.00037 0.00037 2.03006 R16 3.97397 0.00306 0.00000 -0.00034 -0.00034 3.97363 A1 2.08769 -0.00015 0.00000 -0.00120 -0.00120 2.08649 A2 2.06690 0.00018 0.00000 0.00123 0.00124 2.06814 A3 1.99856 0.00000 0.00000 -0.00095 -0.00095 1.99761 A4 2.10299 0.00242 0.00000 0.00591 0.00589 2.10888 A5 2.05359 -0.00116 0.00000 -0.00162 -0.00162 2.05196 A6 2.05359 -0.00116 0.00000 -0.00162 -0.00162 2.05196 A7 1.80923 -0.00016 0.00000 0.00173 0.00171 1.81095 A8 2.08769 -0.00015 0.00000 -0.00120 -0.00120 2.08649 A9 2.06690 0.00018 0.00000 0.00123 0.00124 2.06814 A10 1.76029 0.00073 0.00000 0.00148 0.00149 1.76178 A11 1.61544 -0.00064 0.00000 -0.00158 -0.00158 1.61387 A12 1.99856 0.00000 0.00000 -0.00095 -0.00095 1.99761 A13 1.80995 -0.00025 0.00000 0.00134 0.00133 1.81127 A14 1.61257 -0.00047 0.00000 -0.00053 -0.00053 1.61204 A15 1.75854 0.00085 0.00000 0.00196 0.00197 1.76051 A16 2.06788 0.00010 0.00000 0.00094 0.00094 2.06882 A17 2.08880 -0.00019 0.00000 -0.00147 -0.00147 2.08733 A18 1.99843 0.00002 0.00000 -0.00095 -0.00095 1.99748 A19 2.10247 0.00246 0.00000 0.00608 0.00606 2.10853 A20 2.05413 -0.00118 0.00000 -0.00178 -0.00179 2.05234 A21 2.05413 -0.00118 0.00000 -0.00178 -0.00179 2.05234 A22 2.06788 0.00010 0.00000 0.00094 0.00094 2.06882 A23 2.08880 -0.00019 0.00000 -0.00147 -0.00147 2.08733 A24 1.99843 0.00002 0.00000 -0.00095 -0.00095 1.99748 A25 1.80923 -0.00016 0.00000 0.00173 0.00171 1.81095 A26 1.76029 0.00073 0.00000 0.00148 0.00149 1.76178 A27 1.61544 -0.00064 0.00000 -0.00158 -0.00158 1.61387 A28 1.80995 -0.00025 0.00000 0.00134 0.00133 1.81127 A29 1.61257 -0.00047 0.00000 -0.00053 -0.00053 1.61204 A30 1.75854 0.00085 0.00000 0.00196 0.00197 1.76051 D1 3.07150 -0.00020 0.00000 -0.00413 -0.00413 3.06737 D2 0.34031 -0.00018 0.00000 -0.01085 -0.01085 0.32946 D3 -0.62441 -0.00013 0.00000 -0.00619 -0.00619 -0.63061 D4 2.92758 -0.00012 0.00000 -0.01292 -0.01291 2.91467 D5 -1.13122 0.00093 0.00000 0.00661 0.00662 -1.12460 D6 -3.07150 0.00020 0.00000 0.00413 0.00413 -3.06737 D7 0.62441 0.00013 0.00000 0.00620 0.00619 0.63061 D8 1.59997 0.00091 0.00000 0.01334 0.01334 1.61331 D9 -0.34031 0.00018 0.00000 0.01085 0.01085 -0.32946 D10 -2.92758 0.00012 0.00000 0.01292 0.01291 -2.91467 D11 -0.00013 0.00001 0.00000 -0.00002 -0.00002 -0.00015 D12 2.09594 -0.00007 0.00000 0.00106 0.00106 2.09700 D13 -2.17147 -0.00004 0.00000 0.00023 0.00023 -2.17123 D14 2.17043 0.00009 0.00000 -0.00002 -0.00002 2.17042 D15 -2.01668 0.00001 0.00000 0.00106 0.00106 -2.01562 D16 -0.00090 0.00004 0.00000 0.00023 0.00023 -0.00067 D17 -2.09593 0.00004 0.00000 -0.00116 -0.00116 -2.09708 D18 0.00015 -0.00004 0.00000 -0.00008 -0.00008 0.00007 D19 2.01592 -0.00001 0.00000 -0.00091 -0.00091 2.01502 D20 1.13082 -0.00091 0.00000 -0.00623 -0.00623 1.12459 D21 -1.60199 -0.00088 0.00000 -0.01251 -0.01252 -1.61451 D22 -0.62216 -0.00024 0.00000 -0.00672 -0.00672 -0.62889 D23 2.92821 -0.00021 0.00000 -0.01301 -0.01301 2.91520 D24 3.06996 -0.00011 0.00000 -0.00354 -0.00355 3.06642 D25 0.33715 -0.00008 0.00000 -0.00982 -0.00983 0.32732 D26 0.62216 0.00024 0.00000 0.00672 0.00672 0.62889 D27 -3.06996 0.00011 0.00000 0.00354 0.00355 -3.06642 D28 -2.92821 0.00021 0.00000 0.01301 0.01301 -2.91520 D29 -0.33715 0.00008 0.00000 0.00982 0.00983 -0.32732 D30 1.13122 -0.00093 0.00000 -0.00661 -0.00662 1.12460 D31 -1.59997 -0.00091 0.00000 -0.01334 -0.01334 -1.61331 D32 0.00013 -0.00001 0.00000 0.00002 0.00002 0.00015 D33 -2.09594 0.00007 0.00000 -0.00106 -0.00106 -2.09700 D34 2.17147 0.00004 0.00000 -0.00023 -0.00023 2.17123 D35 -2.17043 -0.00009 0.00000 0.00002 0.00002 -2.17042 D36 2.01668 -0.00001 0.00000 -0.00106 -0.00106 2.01562 D37 0.00090 -0.00004 0.00000 -0.00023 -0.00023 0.00067 D38 2.09593 -0.00004 0.00000 0.00116 0.00116 2.09708 D39 -0.00015 0.00004 0.00000 0.00008 0.00008 -0.00007 D40 -2.01592 0.00001 0.00000 0.00091 0.00091 -2.01502 D41 -1.13082 0.00091 0.00000 0.00623 0.00623 -1.12459 D42 1.60199 0.00088 0.00000 0.01251 0.01252 1.61451 Item Value Threshold Converged? Maximum Force 0.003061 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.027992 0.001800 NO RMS Displacement 0.006111 0.001200 NO Predicted change in Energy=-6.790665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457064 -2.477484 1.179223 2 6 0 -0.272102 -1.200212 1.679840 3 6 0 -0.554469 -0.087340 0.906510 4 6 0 0.828885 -0.211318 -0.672266 5 6 0 1.544791 -1.362750 -0.393635 6 6 0 0.926272 -2.601035 -0.399602 7 1 0 -0.167063 -3.325694 1.771286 8 1 0 0.425222 -1.079156 2.491751 9 1 0 2.450678 -1.260394 0.179888 10 1 0 0.152439 -2.784849 -1.122252 11 1 0 1.483344 -3.473720 -0.113025 12 1 0 -1.290465 -2.655899 0.524600 13 1 0 -0.338977 0.892776 1.289964 14 1 0 -1.393473 -0.128254 0.236199 15 1 0 0.049443 -0.257503 -1.410619 16 1 0 1.311408 0.745315 -0.594412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384288 0.000000 3 C 2.407623 1.384288 0.000000 4 C 3.196433 2.778936 2.102753 0.000000 5 C 2.779197 2.761669 2.779197 1.384179 0.000000 6 C 2.102753 2.778936 3.196433 2.407192 1.384179 7 H 1.074291 2.130041 3.374146 4.081936 3.386810 8 H 2.111038 1.077086 2.111038 3.305615 3.107943 9 H 3.306802 3.109181 3.306802 2.111146 1.077050 10 H 2.400573 3.247003 3.448499 2.698727 2.119409 11 H 2.535266 3.385971 4.081630 3.374068 2.130426 12 H 1.074672 2.119119 2.699081 3.449653 3.248702 13 H 3.374146 2.130041 1.074291 2.536389 3.386810 14 H 2.699081 2.119119 1.074672 2.402308 3.248702 15 H 3.448499 3.247003 2.400573 1.074629 2.119409 16 H 4.081630 3.385971 2.535266 1.074261 2.130426 6 7 8 9 10 6 C 0.000000 7 H 2.536389 0.000000 8 H 3.305615 2.432449 0.000000 9 H 2.111146 3.694670 3.078966 0.000000 10 H 1.074629 2.960939 4.005598 3.049825 0.000000 11 H 1.074261 2.509260 3.693023 2.433176 1.806763 12 H 2.402308 1.806898 3.049489 4.007793 2.193335 13 H 4.081936 4.249320 2.432449 3.694670 4.425517 14 H 3.449653 3.752892 3.049489 4.007793 3.360466 15 H 2.698727 4.425517 4.005598 3.049825 2.545829 16 H 3.374068 4.935131 3.693023 2.433176 3.752850 11 12 13 14 15 11 H 0.000000 12 H 2.961320 0.000000 13 H 4.935131 3.752892 0.000000 14 H 4.426080 2.546130 1.806898 0.000000 15 H 3.752850 3.360466 2.960939 2.193335 0.000000 16 H 4.249888 4.426080 2.509260 2.961320 1.806763 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180123 -1.051297 1.203812 2 6 0 -0.418713 -1.380670 0.000000 3 6 0 0.180123 -1.051297 -1.203812 4 6 0 0.180123 1.051456 -1.203596 5 6 0 -0.418800 1.380999 0.000000 6 6 0 0.180123 1.051456 1.203596 7 1 0 -0.334263 -1.255126 2.124660 8 1 0 -1.484151 -1.538648 0.000000 9 1 0 -1.484001 1.540318 0.000000 10 1 0 1.251598 1.095775 1.272915 11 1 0 -0.333759 1.254134 2.124944 12 1 0 1.251562 -1.097561 1.273065 13 1 0 -0.334263 -1.255126 -2.124660 14 1 0 1.251562 -1.097561 -1.273065 15 1 0 1.251598 1.095775 -1.272915 16 1 0 -0.333759 1.254134 -2.124944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429559 3.8357516 2.4172555 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7094718661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602522843 A.U. after 11 cycles Convg = 0.3842D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001152901 0.000699353 0.003146964 2 6 -0.000927484 -0.000239757 -0.001770035 3 6 -0.001121793 -0.000063985 0.003234060 4 6 0.002780544 -0.000243168 -0.001344895 5 6 -0.001834129 -0.000168883 -0.000825047 6 6 0.002764235 0.000157020 -0.001390556 7 1 -0.000134222 0.000148896 0.000203672 8 1 -0.000811681 -0.000049313 -0.000142291 9 1 -0.000267553 -0.000096045 -0.000746206 10 1 -0.000131002 0.000057873 0.000163076 11 1 0.000293145 0.000149028 -0.000239851 12 1 0.000244097 -0.000025537 -0.000245303 13 1 -0.000123689 -0.000109564 0.000233162 14 1 0.000243495 -0.000010763 -0.000246989 15 1 -0.000127419 -0.000030046 0.000173107 16 1 0.000306354 -0.000175110 -0.000202867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234060 RMS 0.001049948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002911817 RMS 0.000614776 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00588 0.01388 0.01713 0.02012 0.03277 Eigenvalues --- 0.03992 0.04166 0.05308 0.05335 0.06032 Eigenvalues --- 0.06194 0.06455 0.06663 0.06773 0.07127 Eigenvalues --- 0.07892 0.08202 0.08269 0.08293 0.08644 Eigenvalues --- 0.09879 0.10023 0.14763 0.14797 0.15896 Eigenvalues --- 0.16084 0.19244 0.31668 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34500 0.34598 0.38514 0.39851 0.40551 Eigenvalues --- 0.42199 0.529261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00306 0.00000 0.00000 -0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00016 0.00000 0.00000 0.00309 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00309 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00016 -0.01099 0.00925 -0.00124 0.00000 A5 A6 A7 A8 A9 1 0.00490 -0.00490 -0.00902 0.01099 -0.00925 A10 A11 A12 A13 A14 1 -0.01005 0.01352 0.00124 0.00897 -0.01334 A15 A16 A17 A18 A19 1 0.00991 0.00932 -0.01104 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00484 -0.00484 -0.00932 0.01104 0.00123 A25 A26 A27 A28 A29 1 0.00902 0.01005 -0.01352 -0.00897 0.01334 A30 D1 D2 D3 D4 1 -0.00991 -0.08416 -0.08307 -0.09027 -0.08918 D5 D6 D7 D8 D9 1 -0.09773 -0.08416 -0.09027 -0.09664 -0.08307 D10 D11 D12 D13 D14 1 -0.08918 0.20321 0.21057 0.20757 0.20742 D15 D16 D17 D18 D19 1 0.21478 0.21178 0.21046 0.21782 0.21482 D20 D21 D22 D23 D24 1 -0.09779 -0.09671 -0.09053 -0.08945 -0.08445 D25 D26 D27 D28 D29 1 -0.08337 -0.09053 -0.08445 -0.08945 -0.08337 D30 D31 D32 D33 D34 1 -0.09773 -0.09664 0.20321 0.21057 0.20757 D35 D36 D37 D38 D39 1 0.20742 0.21478 0.21178 0.21046 0.21782 D40 D41 D42 1 0.21482 -0.09779 -0.09671 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 0.00306 0.00000 0.00588 2 R2 0.00412 0.00000 -0.00001 0.01388 3 R3 0.00302 0.00000 0.00142 0.01713 4 R4 -0.05289 -0.00306 -0.00008 0.02012 5 R5 0.00000 0.00000 -0.00038 0.03277 6 R6 0.58233 0.00016 0.00000 0.03992 7 R7 -0.00412 0.00000 0.00000 0.04166 8 R8 -0.00302 0.00000 0.00000 0.05308 9 R9 -0.05337 0.00309 0.00000 0.05335 10 R10 -0.00302 0.00000 0.00014 0.06032 11 R11 -0.00412 0.00000 0.00000 0.06194 12 R12 0.05337 -0.00309 -0.00003 0.06455 13 R13 0.00000 0.00000 0.00000 0.06663 14 R14 0.00302 0.00000 0.00000 0.06773 15 R15 0.00412 0.00000 0.00013 0.07127 16 R16 -0.58233 -0.00016 -0.00003 0.07892 17 A1 -0.03767 -0.01099 0.00000 0.08202 18 A2 -0.00913 0.00925 0.00000 0.08269 19 A3 -0.02786 -0.00124 -0.00035 0.08293 20 A4 0.00000 0.00000 -0.00007 0.08644 21 A5 -0.00679 0.00490 0.00000 0.09879 22 A6 0.00679 -0.00490 0.00031 0.10023 23 A7 -0.11014 -0.00902 0.00000 0.14763 24 A8 0.03767 0.01099 0.00000 0.14797 25 A9 0.00913 -0.00925 -0.00086 0.15896 26 A10 -0.03319 -0.01005 -0.00056 0.16084 27 A11 0.00817 0.01352 0.00000 0.19244 28 A12 0.02786 0.00124 0.00168 0.31668 29 A13 -0.10911 0.00897 0.00000 0.34435 30 A14 -0.00996 -0.01334 0.00000 0.34436 31 A15 -0.05186 0.00991 0.00000 0.34436 32 A16 0.02431 0.00932 0.00000 0.34438 33 A17 0.05316 -0.01104 0.00000 0.34440 34 A18 0.01458 -0.00123 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00654 0.00484 -0.00010 0.34500 37 A21 -0.00654 -0.00484 0.00000 0.34598 38 A22 -0.02431 -0.00932 0.00000 0.38514 39 A23 -0.05316 0.01104 0.00129 0.39851 40 A24 -0.01458 0.00123 0.00000 0.40551 41 A25 0.11014 0.00902 0.00000 0.42199 42 A26 0.03319 0.01005 0.00503 0.52926 43 A27 -0.00817 -0.01352 0.000001000.00000 44 A28 0.10911 -0.00897 0.000001000.00000 45 A29 0.00996 0.01334 0.000001000.00000 46 A30 0.05186 -0.00991 0.000001000.00000 47 D1 0.15698 -0.08416 0.000001000.00000 48 D2 0.15546 -0.08307 0.000001000.00000 49 D3 0.00334 -0.09027 0.000001000.00000 50 D4 0.00183 -0.08918 0.000001000.00000 51 D5 0.05627 -0.09773 0.000001000.00000 52 D6 0.15698 -0.08416 0.000001000.00000 53 D7 0.00334 -0.09027 0.000001000.00000 54 D8 0.05475 -0.09664 0.000001000.00000 55 D9 0.15546 -0.08307 0.000001000.00000 56 D10 0.00183 -0.08918 0.000001000.00000 57 D11 0.00008 0.20321 0.000001000.00000 58 D12 0.00172 0.21057 0.000001000.00000 59 D13 0.00728 0.20757 0.000001000.00000 60 D14 -0.01677 0.20742 0.000001000.00000 61 D15 -0.01513 0.21478 0.000001000.00000 62 D16 -0.00957 0.21178 0.000001000.00000 63 D17 0.00915 0.21046 0.000001000.00000 64 D18 0.01079 0.21782 0.000001000.00000 65 D19 0.01636 0.21482 0.000001000.00000 66 D20 -0.05604 -0.09779 0.000001000.00000 67 D21 -0.05459 -0.09671 0.000001000.00000 68 D22 0.01258 -0.09053 0.000001000.00000 69 D23 0.01404 -0.08945 0.000001000.00000 70 D24 -0.17192 -0.08445 0.000001000.00000 71 D25 -0.17047 -0.08337 0.000001000.00000 72 D26 0.01258 -0.09053 0.000001000.00000 73 D27 -0.17192 -0.08445 0.000001000.00000 74 D28 0.01404 -0.08945 0.000001000.00000 75 D29 -0.17047 -0.08337 0.000001000.00000 76 D30 0.05627 -0.09773 0.000001000.00000 77 D31 0.05475 -0.09664 0.000001000.00000 78 D32 0.00008 0.20321 0.000001000.00000 79 D33 0.00172 0.21057 0.000001000.00000 80 D34 0.00728 0.20757 0.000001000.00000 81 D35 -0.01677 0.20742 0.000001000.00000 82 D36 -0.01513 0.21478 0.000001000.00000 83 D37 -0.00957 0.21178 0.000001000.00000 84 D38 0.00915 0.21046 0.000001000.00000 85 D39 0.01079 0.21782 0.000001000.00000 86 D40 0.01636 0.21482 0.000001000.00000 87 D41 -0.05604 -0.09779 0.000001000.00000 88 D42 -0.05459 -0.09671 0.000001000.00000 RFO step: Lambda0=5.881068514D-03 Lambda=-1.92178385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01040637 RMS(Int)= 0.00007776 Iteration 2 RMS(Cart)= 0.00007162 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61593 -0.00101 0.00000 -0.00224 -0.00224 2.61368 R2 2.03012 -0.00004 0.00000 -0.00022 -0.00022 2.02989 R3 2.03083 -0.00004 0.00000 -0.00015 -0.00015 2.03068 R4 2.61593 -0.00101 0.00000 -0.00224 -0.00224 2.61368 R5 2.03540 -0.00064 0.00000 0.00030 0.00030 2.03570 R6 3.97363 0.00291 0.00000 0.01463 0.01463 3.98826 R7 2.03012 -0.00004 0.00000 -0.00022 -0.00022 2.02989 R8 2.03083 -0.00004 0.00000 -0.00015 -0.00015 2.03068 R9 2.61572 -0.00097 0.00000 -0.00226 -0.00226 2.61346 R10 2.03075 -0.00003 0.00000 -0.00009 -0.00009 2.03066 R11 2.03006 -0.00003 0.00000 -0.00019 -0.00019 2.02987 R12 2.61572 -0.00097 0.00000 -0.00226 -0.00226 2.61346 R13 2.03533 -0.00063 0.00000 0.00034 0.00034 2.03567 R14 2.03075 -0.00003 0.00000 -0.00009 -0.00009 2.03066 R15 2.03006 -0.00003 0.00000 -0.00019 -0.00019 2.02987 R16 3.97363 0.00291 0.00000 0.01463 0.01463 3.98826 A1 2.08649 -0.00018 0.00000 -0.00290 -0.00290 2.08359 A2 2.06814 0.00014 0.00000 0.00300 0.00300 2.07114 A3 1.99761 0.00006 0.00000 -0.00013 -0.00014 1.99747 A4 2.10888 0.00133 0.00000 0.00309 0.00304 2.11192 A5 2.05196 -0.00064 0.00000 0.00136 0.00132 2.05328 A6 2.05196 -0.00064 0.00000 0.00136 0.00132 2.05328 A7 1.81095 -0.00002 0.00000 0.00325 0.00323 1.81418 A8 2.08649 -0.00018 0.00000 -0.00290 -0.00290 2.08359 A9 2.06814 0.00014 0.00000 0.00300 0.00300 2.07114 A10 1.76178 0.00056 0.00000 0.00127 0.00128 1.76305 A11 1.61387 -0.00060 0.00000 -0.00451 -0.00450 1.60936 A12 1.99761 0.00006 0.00000 -0.00013 -0.00014 1.99747 A13 1.81127 -0.00006 0.00000 0.00274 0.00273 1.81401 A14 1.61204 -0.00049 0.00000 -0.00314 -0.00314 1.60890 A15 1.76051 0.00064 0.00000 0.00171 0.00172 1.76223 A16 2.06882 0.00008 0.00000 0.00283 0.00283 2.07166 A17 2.08733 -0.00021 0.00000 -0.00339 -0.00339 2.08393 A18 1.99748 0.00008 0.00000 -0.00011 -0.00011 1.99737 A19 2.10853 0.00135 0.00000 0.00331 0.00326 2.11180 A20 2.05234 -0.00066 0.00000 0.00102 0.00098 2.05333 A21 2.05234 -0.00066 0.00000 0.00102 0.00098 2.05333 A22 2.06882 0.00008 0.00000 0.00283 0.00283 2.07166 A23 2.08733 -0.00021 0.00000 -0.00339 -0.00339 2.08393 A24 1.99748 0.00008 0.00000 -0.00011 -0.00011 1.99737 A25 1.81095 -0.00002 0.00000 0.00325 0.00323 1.81418 A26 1.76178 0.00056 0.00000 0.00127 0.00128 1.76305 A27 1.61387 -0.00060 0.00000 -0.00451 -0.00450 1.60936 A28 1.81127 -0.00006 0.00000 0.00274 0.00273 1.81401 A29 1.61204 -0.00049 0.00000 -0.00314 -0.00314 1.60890 A30 1.76051 0.00064 0.00000 0.00171 0.00172 1.76223 D1 3.06737 -0.00007 0.00000 -0.00590 -0.00590 3.06147 D2 0.32946 -0.00002 0.00000 -0.02206 -0.02207 0.30739 D3 -0.63061 0.00000 0.00000 -0.00599 -0.00599 -0.63660 D4 2.91467 0.00005 0.00000 -0.02215 -0.02215 2.89251 D5 -1.12460 0.00068 0.00000 0.00836 0.00836 -1.11624 D6 -3.06737 0.00007 0.00000 0.00590 0.00590 -3.06147 D7 0.63061 0.00000 0.00000 0.00599 0.00599 0.63660 D8 1.61331 0.00062 0.00000 0.02453 0.02453 1.63784 D9 -0.32946 0.00002 0.00000 0.02206 0.02207 -0.30739 D10 -2.91467 -0.00005 0.00000 0.02215 0.02215 -2.89251 D11 -0.00015 0.00001 0.00000 -0.00009 -0.00009 -0.00024 D12 2.09700 -0.00007 0.00000 0.00244 0.00243 2.09943 D13 -2.17123 -0.00001 0.00000 0.00183 0.00182 -2.16941 D14 2.17042 0.00005 0.00000 -0.00144 -0.00143 2.16898 D15 -2.01562 -0.00003 0.00000 0.00108 0.00108 -2.01454 D16 -0.00067 0.00003 0.00000 0.00048 0.00048 -0.00019 D17 -2.09708 0.00005 0.00000 -0.00246 -0.00245 -2.09954 D18 0.00007 -0.00003 0.00000 0.00006 0.00006 0.00013 D19 2.01502 0.00003 0.00000 -0.00054 -0.00054 2.01448 D20 1.12459 -0.00067 0.00000 -0.00760 -0.00759 1.11699 D21 -1.61451 -0.00060 0.00000 -0.02247 -0.02247 -1.63697 D22 -0.62889 -0.00008 0.00000 -0.00649 -0.00649 -0.63538 D23 2.91520 -0.00002 0.00000 -0.02136 -0.02136 2.89384 D24 3.06642 -0.00001 0.00000 -0.00517 -0.00517 3.06125 D25 0.32732 0.00006 0.00000 -0.02004 -0.02004 0.30728 D26 0.62889 0.00008 0.00000 0.00649 0.00649 0.63538 D27 -3.06642 0.00001 0.00000 0.00517 0.00517 -3.06125 D28 -2.91520 0.00002 0.00000 0.02136 0.02136 -2.89384 D29 -0.32732 -0.00006 0.00000 0.02004 0.02004 -0.30728 D30 1.12460 -0.00068 0.00000 -0.00836 -0.00836 1.11624 D31 -1.61331 -0.00062 0.00000 -0.02453 -0.02453 -1.63784 D32 0.00015 -0.00001 0.00000 0.00009 0.00009 0.00024 D33 -2.09700 0.00007 0.00000 -0.00244 -0.00243 -2.09943 D34 2.17123 0.00001 0.00000 -0.00183 -0.00182 2.16941 D35 -2.17042 -0.00005 0.00000 0.00144 0.00143 -2.16898 D36 2.01562 0.00003 0.00000 -0.00108 -0.00108 2.01454 D37 0.00067 -0.00003 0.00000 -0.00048 -0.00048 0.00019 D38 2.09708 -0.00005 0.00000 0.00246 0.00245 2.09954 D39 -0.00007 0.00003 0.00000 -0.00006 -0.00006 -0.00013 D40 -2.01502 -0.00003 0.00000 0.00054 0.00054 -2.01448 D41 -1.12459 0.00067 0.00000 0.00760 0.00759 -1.11699 D42 1.61451 0.00060 0.00000 0.02247 0.02247 1.63697 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.052567 0.001800 NO RMS Displacement 0.010407 0.001200 NO Predicted change in Energy=-9.677107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459042 -2.477172 1.182702 2 6 0 -0.280306 -1.200183 1.683023 3 6 0 -0.556447 -0.087019 0.909988 4 6 0 0.831556 -0.211445 -0.674990 5 6 0 1.546130 -1.363678 -0.402245 6 6 0 0.928949 -2.601310 -0.402309 7 1 0 -0.166810 -3.322141 1.778082 8 1 0 0.398294 -1.078090 2.510706 9 1 0 2.464295 -1.263013 0.152071 10 1 0 0.153192 -2.791012 -1.121294 11 1 0 1.490513 -3.470615 -0.114606 12 1 0 -1.288978 -2.661889 0.525564 13 1 0 -0.338501 0.890874 1.297381 14 1 0 -1.392481 -0.122101 0.235777 15 1 0 0.049690 -0.251243 -1.411079 16 1 0 1.318817 0.742519 -0.595320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383102 0.000000 3 C 2.407633 1.383102 0.000000 4 C 3.201591 2.788201 2.110496 0.000000 5 C 2.787946 2.776858 2.787946 1.382984 0.000000 6 C 2.110496 2.788201 3.201591 2.407342 1.382984 7 H 1.074174 2.127117 3.372154 4.085429 3.394638 8 H 2.110936 1.077247 2.110936 3.329782 3.143941 9 H 3.329006 3.143341 3.329006 2.110844 1.077231 10 H 2.404522 3.253130 3.455615 2.704353 2.120045 11 H 2.543758 3.394427 4.085164 3.372009 2.127208 12 H 1.074590 2.119839 2.704503 3.455816 3.253309 13 H 3.372154 2.127117 1.074174 2.544482 3.394638 14 H 2.704503 2.119839 1.074590 2.404957 3.253309 15 H 3.455615 3.253130 2.404522 1.074581 2.120045 16 H 4.085164 3.394427 2.543758 1.074160 2.127208 6 7 8 9 10 6 C 0.000000 7 H 2.544482 0.000000 8 H 3.329782 2.427312 0.000000 9 H 2.110844 3.715728 3.140973 0.000000 10 H 1.074581 2.964942 4.023133 3.049169 0.000000 11 H 1.074160 2.520125 3.716097 2.427524 1.806574 12 H 2.404957 1.806653 3.048949 4.022860 2.192868 13 H 4.085429 4.243825 2.427312 3.715728 4.432611 14 H 3.455816 3.757823 3.048949 4.022860 3.369545 15 H 2.704353 4.432611 4.023133 3.049169 2.558342 16 H 3.372009 4.935746 3.716097 2.427524 3.757815 11 12 13 14 15 11 H 0.000000 12 H 2.964696 0.000000 13 H 4.935746 3.757823 0.000000 14 H 4.432490 2.558361 1.806653 0.000000 15 H 3.757815 3.369545 2.964942 2.192868 0.000000 16 H 4.243945 4.432490 2.520125 2.964696 1.806574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178876 1.055111 1.203816 2 6 0 0.414963 1.388505 0.000000 3 6 0 -0.178876 1.055111 -1.203816 4 6 0 -0.178876 -1.055385 -1.203671 5 6 0 0.415224 -1.388353 0.000000 6 6 0 -0.178876 -1.055385 1.203671 7 1 0 0.339628 1.260296 2.121913 8 1 0 1.476640 1.570999 0.000000 9 1 0 1.477033 -1.569975 0.000000 10 1 0 -1.250019 -1.096331 1.279171 11 1 0 0.339529 -1.259829 2.121972 12 1 0 -1.250020 1.096537 1.279181 13 1 0 0.339628 1.260296 -2.121913 14 1 0 -1.250020 1.096537 -1.279181 15 1 0 -1.250019 -1.096331 -1.279171 16 1 0 0.339529 -1.259829 -2.121972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478253 3.8067100 2.4038855 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4335525600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602626076 A.U. after 12 cycles Convg = 0.8208D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039236 -0.000482630 0.002619619 2 6 -0.000183789 -0.000132491 -0.001095549 3 6 -0.001098611 0.000974331 0.002453382 4 6 0.002226453 0.000827063 -0.001381532 5 6 -0.001086249 -0.000055405 -0.000097610 6 6 0.002298261 -0.000934992 -0.001180483 7 1 -0.000294170 -0.000129496 0.000159791 8 1 -0.000058456 -0.000109656 -0.000940185 9 1 -0.000924450 -0.000032498 0.000045364 10 1 -0.000375988 0.000266786 0.000438779 11 1 0.000150762 -0.000154655 -0.000326685 12 1 0.000445821 0.000152796 -0.000501905 13 1 -0.000305073 0.000138057 0.000129264 14 1 0.000461235 -0.000225440 -0.000458749 15 1 -0.000357349 -0.000190588 0.000490965 16 1 0.000140840 0.000088820 -0.000354465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619619 RMS 0.000889452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001674059 RMS 0.000455020 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- 0.00585 0.01382 0.01554 0.01997 0.03502 Eigenvalues --- 0.03991 0.04154 0.05304 0.05325 0.06108 Eigenvalues --- 0.06200 0.06448 0.06674 0.06768 0.07113 Eigenvalues --- 0.07884 0.08216 0.08221 0.08288 0.08666 Eigenvalues --- 0.09904 0.10012 0.14850 0.14880 0.15728 Eigenvalues --- 0.16084 0.19274 0.31043 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34598 0.38550 0.39485 0.40577 Eigenvalues --- 0.42190 0.500261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00016 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00016 -0.01081 0.00914 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00470 -0.00470 -0.00885 0.01081 -0.00914 A10 A11 A12 A13 A14 1 -0.01005 0.01351 0.00120 0.00881 -0.01333 A15 A16 A17 A18 A19 1 0.00990 0.00921 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00465 -0.00465 -0.00921 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00885 0.01005 -0.01351 -0.00881 0.01333 A30 D1 D2 D3 D4 1 -0.00990 -0.08394 -0.08293 -0.08985 -0.08884 D5 D6 D7 D8 D9 1 -0.09742 -0.08394 -0.08985 -0.09641 -0.08293 D10 D11 D12 D13 D14 1 -0.08884 0.20362 0.21081 0.20781 0.20765 D15 D16 D17 D18 D19 1 0.21483 0.21184 0.21069 0.21787 0.21487 D20 D21 D22 D23 D24 1 -0.09746 -0.09646 -0.09010 -0.08910 -0.08421 D25 D26 D27 D28 D29 1 -0.08322 -0.09010 -0.08421 -0.08910 -0.08322 D30 D31 D32 D33 D34 1 -0.09742 -0.09641 0.20362 0.21081 0.20781 D35 D36 D37 D38 D39 1 0.20765 0.21483 0.21184 0.21069 0.21787 D40 D41 D42 1 0.21487 -0.09746 -0.09646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05285 0.00302 0.00000 0.00585 2 R2 0.00412 0.00000 0.00000 0.01382 3 R3 0.00302 0.00000 -0.00058 0.01554 4 R4 -0.05285 -0.00302 -0.00001 0.01997 5 R5 0.00000 0.00000 0.00051 0.03502 6 R6 0.58256 0.00016 0.00000 0.03991 7 R7 -0.00412 0.00000 0.00003 0.04154 8 R8 -0.00302 0.00000 0.00000 0.05304 9 R9 -0.05332 0.00304 0.00000 0.05325 10 R10 -0.00302 0.00000 -0.00045 0.06108 11 R11 -0.00412 0.00000 0.00000 0.06200 12 R12 0.05332 -0.00304 0.00004 0.06448 13 R13 0.00000 0.00000 0.00000 0.06674 14 R14 0.00302 0.00000 0.00000 0.06768 15 R15 0.00412 0.00000 0.00030 0.07113 16 R16 -0.58256 -0.00016 -0.00008 0.07884 17 A1 -0.03789 -0.01081 0.00000 0.08216 18 A2 -0.00902 0.00914 -0.00039 0.08221 19 A3 -0.02777 -0.00120 0.00000 0.08288 20 A4 0.00000 0.00000 0.00001 0.08666 21 A5 -0.00675 0.00470 0.00000 0.09904 22 A6 0.00675 -0.00470 -0.00008 0.10012 23 A7 -0.11030 -0.00885 0.00000 0.14850 24 A8 0.03789 0.01081 0.00000 0.14880 25 A9 0.00902 -0.00914 0.00046 0.15728 26 A10 -0.03353 -0.01005 0.00007 0.16084 27 A11 0.00865 0.01351 0.00000 0.19274 28 A12 0.02777 0.00120 0.00186 0.31043 29 A13 -0.10928 0.00881 0.00001 0.34435 30 A14 -0.00951 -0.01333 0.00000 0.34436 31 A15 -0.05226 0.00990 0.00000 0.34436 32 A16 0.02435 0.00921 -0.00022 0.34439 33 A17 0.05343 -0.01087 0.00000 0.34440 34 A18 0.01454 -0.00119 -0.00006 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00650 0.00465 0.00003 0.34498 37 A21 -0.00650 -0.00465 0.00000 0.34598 38 A22 -0.02435 -0.00921 0.00008 0.38550 39 A23 -0.05343 0.01087 -0.00276 0.39485 40 A24 -0.01454 0.00119 0.00000 0.40577 41 A25 0.11030 0.00885 0.00000 0.42190 42 A26 0.03353 0.01005 -0.00241 0.50026 43 A27 -0.00865 -0.01351 0.000001000.00000 44 A28 0.10928 -0.00881 0.000001000.00000 45 A29 0.00951 0.01333 0.000001000.00000 46 A30 0.05226 -0.00990 0.000001000.00000 47 D1 0.15672 -0.08394 0.000001000.00000 48 D2 0.15527 -0.08293 0.000001000.00000 49 D3 0.00306 -0.08985 0.000001000.00000 50 D4 0.00161 -0.08884 0.000001000.00000 51 D5 0.05591 -0.09742 0.000001000.00000 52 D6 0.15672 -0.08394 0.000001000.00000 53 D7 0.00306 -0.08985 0.000001000.00000 54 D8 0.05447 -0.09641 0.000001000.00000 55 D9 0.15527 -0.08293 0.000001000.00000 56 D10 0.00161 -0.08884 0.000001000.00000 57 D11 0.00009 0.20362 0.000001000.00000 58 D12 0.00197 0.21081 0.000001000.00000 59 D13 0.00768 0.20781 0.000001000.00000 60 D14 -0.01715 0.20765 0.000001000.00000 61 D15 -0.01526 0.21483 0.000001000.00000 62 D16 -0.00956 0.21184 0.000001000.00000 63 D17 0.00888 0.21069 0.000001000.00000 64 D18 0.01076 0.21787 0.000001000.00000 65 D19 0.01647 0.21487 0.000001000.00000 66 D20 -0.05573 -0.09746 0.000001000.00000 67 D21 -0.05434 -0.09646 0.000001000.00000 68 D22 0.01283 -0.09010 0.000001000.00000 69 D23 0.01422 -0.08910 0.000001000.00000 70 D24 -0.17162 -0.08421 0.000001000.00000 71 D25 -0.17023 -0.08322 0.000001000.00000 72 D26 0.01283 -0.09010 0.000001000.00000 73 D27 -0.17162 -0.08421 0.000001000.00000 74 D28 0.01422 -0.08910 0.000001000.00000 75 D29 -0.17023 -0.08322 0.000001000.00000 76 D30 0.05591 -0.09742 0.000001000.00000 77 D31 0.05447 -0.09641 0.000001000.00000 78 D32 0.00009 0.20362 0.000001000.00000 79 D33 0.00197 0.21081 0.000001000.00000 80 D34 0.00768 0.20781 0.000001000.00000 81 D35 -0.01715 0.20765 0.000001000.00000 82 D36 -0.01526 0.21483 0.000001000.00000 83 D37 -0.00956 0.21184 0.000001000.00000 84 D38 0.00888 0.21069 0.000001000.00000 85 D39 0.01076 0.21787 0.000001000.00000 86 D40 0.01647 0.21487 0.000001000.00000 87 D41 -0.05573 -0.09746 0.000001000.00000 88 D42 -0.05434 -0.09646 0.000001000.00000 RFO step: Lambda0=5.852471582D-03 Lambda=-7.93394621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332019 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00011 0.00000 0.00035 0.00035 2.61404 R2 2.02989 0.00011 0.00000 0.00022 0.00022 2.03012 R3 2.03068 -0.00006 0.00000 -0.00032 -0.00032 2.03036 R4 2.61368 0.00011 0.00000 0.00035 0.00035 2.61404 R5 2.03570 -0.00077 0.00000 -0.00117 -0.00117 2.03453 R6 3.98826 0.00158 0.00000 0.00883 0.00883 3.99709 R7 2.02989 0.00011 0.00000 0.00022 0.00022 2.03012 R8 2.03068 -0.00006 0.00000 -0.00032 -0.00032 2.03036 R9 2.61346 0.00017 0.00000 0.00055 0.00055 2.61401 R10 2.03066 -0.00007 0.00000 -0.00032 -0.00032 2.03034 R11 2.02987 0.00012 0.00000 0.00025 0.00025 2.03012 R12 2.61346 0.00017 0.00000 0.00055 0.00055 2.61401 R13 2.03567 -0.00077 0.00000 -0.00114 -0.00114 2.03453 R14 2.03066 -0.00007 0.00000 -0.00032 -0.00032 2.03034 R15 2.02987 0.00012 0.00000 0.00025 0.00025 2.03012 R16 3.98826 0.00158 0.00000 0.00883 0.00883 3.99709 A1 2.08359 0.00011 0.00000 0.00221 0.00220 2.08579 A2 2.07114 0.00004 0.00000 0.00107 0.00105 2.07219 A3 1.99747 0.00001 0.00000 0.00096 0.00095 1.99842 A4 2.11192 0.00167 0.00000 0.00672 0.00669 2.11862 A5 2.05328 -0.00080 0.00000 -0.00095 -0.00099 2.05230 A6 2.05328 -0.00080 0.00000 -0.00095 -0.00099 2.05230 A7 1.81418 -0.00035 0.00000 -0.00325 -0.00323 1.81095 A8 2.08359 0.00011 0.00000 0.00221 0.00220 2.08579 A9 2.07114 0.00004 0.00000 0.00107 0.00105 2.07219 A10 1.76305 0.00039 0.00000 -0.00036 -0.00036 1.76269 A11 1.60936 -0.00036 0.00000 -0.00445 -0.00445 1.60491 A12 1.99747 0.00001 0.00000 0.00096 0.00095 1.99842 A13 1.81401 -0.00037 0.00000 -0.00339 -0.00338 1.81063 A14 1.60890 -0.00032 0.00000 -0.00394 -0.00394 1.60496 A15 1.76223 0.00044 0.00000 -0.00009 -0.00009 1.76214 A16 2.07166 0.00001 0.00000 0.00096 0.00094 2.07259 A17 2.08393 0.00010 0.00000 0.00211 0.00210 2.08604 A18 1.99737 0.00003 0.00000 0.00084 0.00083 1.99820 A19 2.11180 0.00167 0.00000 0.00684 0.00682 2.11861 A20 2.05333 -0.00080 0.00000 -0.00116 -0.00119 2.05213 A21 2.05333 -0.00080 0.00000 -0.00116 -0.00119 2.05213 A22 2.07166 0.00001 0.00000 0.00096 0.00094 2.07259 A23 2.08393 0.00010 0.00000 0.00211 0.00210 2.08604 A24 1.99737 0.00003 0.00000 0.00084 0.00083 1.99820 A25 1.81418 -0.00035 0.00000 -0.00325 -0.00323 1.81095 A26 1.76305 0.00039 0.00000 -0.00036 -0.00036 1.76269 A27 1.60936 -0.00036 0.00000 -0.00445 -0.00445 1.60491 A28 1.81401 -0.00037 0.00000 -0.00339 -0.00338 1.81063 A29 1.60890 -0.00032 0.00000 -0.00394 -0.00394 1.60496 A30 1.76223 0.00044 0.00000 -0.00009 -0.00009 1.76214 D1 3.06147 0.00011 0.00000 0.00145 0.00145 3.06292 D2 0.30739 0.00011 0.00000 -0.01210 -0.01211 0.29529 D3 -0.63660 0.00044 0.00000 0.00998 0.00998 -0.62661 D4 2.89251 0.00044 0.00000 -0.00357 -0.00357 2.88894 D5 -1.11624 0.00018 0.00000 -0.00310 -0.00310 -1.11935 D6 -3.06147 -0.00011 0.00000 -0.00145 -0.00145 -3.06292 D7 0.63660 -0.00044 0.00000 -0.00998 -0.00998 0.62661 D8 1.63784 0.00018 0.00000 0.01045 0.01045 1.64829 D9 -0.30739 -0.00011 0.00000 0.01210 0.01211 -0.29529 D10 -2.89251 -0.00044 0.00000 0.00357 0.00357 -2.88894 D11 -0.00024 0.00001 0.00000 0.00007 0.00007 -0.00017 D12 2.09943 -0.00015 0.00000 -0.00079 -0.00078 2.09865 D13 -2.16941 -0.00014 0.00000 -0.00086 -0.00085 -2.17026 D14 2.16898 0.00016 0.00000 0.00104 0.00104 2.17002 D15 -2.01454 0.00000 0.00000 0.00018 0.00019 -2.01435 D16 -0.00019 0.00001 0.00000 0.00012 0.00012 -0.00007 D17 -2.09954 0.00014 0.00000 0.00094 0.00093 -2.09861 D18 0.00013 -0.00002 0.00000 0.00008 0.00008 0.00021 D19 2.01448 -0.00001 0.00000 0.00001 0.00001 2.01448 D20 1.11699 -0.00020 0.00000 0.00304 0.00305 1.12005 D21 -1.63697 -0.00020 0.00000 -0.00957 -0.00957 -1.64654 D22 -0.63538 0.00040 0.00000 0.00945 0.00945 -0.62592 D23 2.89384 0.00040 0.00000 -0.00316 -0.00316 2.89068 D24 3.06125 0.00013 0.00000 0.00158 0.00158 3.06283 D25 0.30728 0.00014 0.00000 -0.01103 -0.01104 0.29624 D26 0.63538 -0.00040 0.00000 -0.00945 -0.00945 0.62592 D27 -3.06125 -0.00013 0.00000 -0.00158 -0.00158 -3.06283 D28 -2.89384 -0.00040 0.00000 0.00316 0.00316 -2.89068 D29 -0.30728 -0.00014 0.00000 0.01103 0.01104 -0.29624 D30 1.11624 -0.00018 0.00000 0.00310 0.00310 1.11935 D31 -1.63784 -0.00018 0.00000 -0.01045 -0.01045 -1.64829 D32 0.00024 -0.00001 0.00000 -0.00007 -0.00007 0.00017 D33 -2.09943 0.00015 0.00000 0.00079 0.00078 -2.09865 D34 2.16941 0.00014 0.00000 0.00086 0.00085 2.17026 D35 -2.16898 -0.00016 0.00000 -0.00104 -0.00104 -2.17002 D36 2.01454 0.00000 0.00000 -0.00018 -0.00019 2.01435 D37 0.00019 -0.00001 0.00000 -0.00012 -0.00012 0.00007 D38 2.09954 -0.00014 0.00000 -0.00094 -0.00093 2.09861 D39 -0.00013 0.00002 0.00000 -0.00008 -0.00008 -0.00021 D40 -2.01448 0.00001 0.00000 -0.00001 -0.00001 -2.01448 D41 -1.11699 0.00020 0.00000 -0.00304 -0.00305 -1.12005 D42 1.63697 0.00020 0.00000 0.00957 0.00957 1.64654 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.012104 0.001800 NO RMS Displacement 0.003323 0.001200 NO Predicted change in Energy=-3.977338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460123 -2.479396 1.185098 2 6 0 -0.280113 -1.200464 1.680492 3 6 0 -0.557725 -0.084407 0.911832 4 6 0 0.833209 -0.208996 -0.676792 5 6 0 1.543440 -1.363745 -0.401874 6 6 0 0.930810 -2.603960 -0.403529 7 1 0 -0.166764 -3.323789 1.780955 8 1 0 0.391889 -1.078123 2.512702 9 1 0 2.464838 -1.263686 0.145977 10 1 0 0.152354 -2.794877 -1.119010 11 1 0 1.493253 -3.472587 -0.114999 12 1 0 -1.286845 -2.665775 0.524666 13 1 0 -0.338614 0.893124 1.299809 14 1 0 -1.390659 -0.118358 0.234008 15 1 0 0.048523 -0.247043 -1.409715 16 1 0 1.321393 0.744566 -0.596172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383289 0.000000 3 C 2.412504 1.383289 0.000000 4 C 3.208436 2.789137 2.115171 0.000000 5 C 2.788803 2.772770 2.788803 1.383276 0.000000 6 C 2.115171 2.789137 3.208436 2.412478 1.383276 7 H 1.074292 2.128721 3.376658 4.091748 3.395778 8 H 2.109982 1.076628 2.109982 3.335119 3.146808 9 H 3.333634 3.145392 3.333634 2.109866 1.076627 10 H 2.404905 3.250599 3.460517 2.710332 2.120741 11 H 2.548011 3.395756 4.091535 3.376728 2.128857 12 H 1.074420 2.120515 2.710161 3.460331 3.250272 13 H 3.376658 2.128721 1.074292 2.548488 3.395778 14 H 2.710161 2.120515 1.074420 2.404862 3.250272 15 H 3.460517 3.250599 2.404905 1.074409 2.120741 16 H 4.091535 3.395756 2.548011 1.074292 2.128857 6 7 8 9 10 6 C 0.000000 7 H 2.548488 0.000000 8 H 3.335119 2.427048 0.000000 9 H 2.109866 3.720551 3.151657 0.000000 10 H 1.074409 2.965026 4.024171 3.048330 0.000000 11 H 1.074292 2.524369 3.721730 2.427206 1.807025 12 H 2.404862 1.807159 3.048126 4.022982 2.188522 13 H 4.091748 4.247751 2.427048 3.720551 4.437689 14 H 3.460331 3.763742 3.048126 4.022982 3.372729 15 H 2.710332 4.437689 4.024171 3.048330 2.566466 16 H 3.376728 4.941341 3.721730 2.427206 3.763996 11 12 13 14 15 11 H 0.000000 12 H 2.964635 0.000000 13 H 4.941341 3.763742 0.000000 14 H 4.437298 2.566047 1.807159 0.000000 15 H 3.763996 3.372729 2.965026 2.188522 0.000000 16 H 4.247993 4.437298 2.524369 2.964635 1.807025 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178278 1.057456 1.206252 2 6 0 0.413490 1.386479 0.000000 3 6 0 -0.178278 1.057456 -1.206252 4 6 0 -0.178278 -1.057714 -1.206239 5 6 0 0.413733 -1.386291 0.000000 6 6 0 -0.178278 -1.057714 1.206239 7 1 0 0.341427 1.262338 2.123876 8 1 0 1.473159 1.576819 0.000000 9 1 0 1.473722 -1.574838 0.000000 10 1 0 -1.249296 -1.094418 1.283233 11 1 0 0.341415 -1.262031 2.123996 12 1 0 -1.249324 1.094104 1.283023 13 1 0 0.341427 1.262338 -2.123876 14 1 0 -1.249324 1.094104 -1.283023 15 1 0 -1.249296 -1.094418 -1.283233 16 1 0 0.341415 -1.262031 -2.123996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354830 3.8045538 2.3981640 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2838986569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602672141 A.U. after 9 cycles Convg = 0.5984D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721769 0.000592166 0.001835583 2 6 -0.001511646 -0.000055732 0.000051456 3 6 -0.000688664 -0.000220193 0.001928272 4 6 0.001758656 -0.000383484 -0.000837441 5 6 -0.000207173 -0.000178994 -0.001494763 6 6 0.001729771 0.000325317 -0.000918315 7 1 -0.000361756 0.000175368 0.000248938 8 1 0.000622198 -0.000071428 -0.000848249 9 1 -0.000724401 0.000046598 0.000667136 10 1 -0.000300443 0.000216981 0.000260754 11 1 0.000240457 0.000144607 -0.000406946 12 1 0.000265064 0.000127681 -0.000373516 13 1 -0.000348766 -0.000143367 0.000285306 14 1 0.000277876 -0.000186697 -0.000337645 15 1 -0.000284420 -0.000176193 0.000305615 16 1 0.000255016 -0.000212628 -0.000366186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928272 RMS 0.000719476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001865501 RMS 0.000389744 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- 0.00586 0.00826 0.01387 0.01985 0.03056 Eigenvalues --- 0.03999 0.04120 0.05291 0.05332 0.06182 Eigenvalues --- 0.06223 0.06435 0.06651 0.06759 0.07078 Eigenvalues --- 0.07875 0.08089 0.08206 0.08286 0.08676 Eigenvalues --- 0.09877 0.10068 0.14930 0.14957 0.16012 Eigenvalues --- 0.16850 0.19283 0.29901 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34447 Eigenvalues --- 0.34503 0.34598 0.38543 0.38667 0.40591 Eigenvalues --- 0.42205 0.482771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00015 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00015 -0.01086 0.00926 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00451 -0.00451 -0.00881 0.01086 -0.00926 A10 A11 A12 A13 A14 1 -0.01012 0.01356 0.00120 0.00876 -0.01338 A15 A16 A17 A18 A19 1 0.00996 0.00933 -0.01092 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00447 -0.00447 -0.00933 0.01092 0.00119 A25 A26 A27 A28 A29 1 0.00881 0.01012 -0.01356 -0.00876 0.01338 A30 D1 D2 D3 D4 1 -0.00996 -0.08398 -0.08306 -0.08985 -0.08893 D5 D6 D7 D8 D9 1 -0.09753 -0.08398 -0.08985 -0.09660 -0.08306 D10 D11 D12 D13 D14 1 -0.08893 0.20344 0.21073 0.20772 0.20756 D15 D16 D17 D18 D19 1 0.21485 0.21184 0.21061 0.21790 0.21489 D20 D21 D22 D23 D24 1 -0.09755 -0.09663 -0.09009 -0.08917 -0.08425 D25 D26 D27 D28 D29 1 -0.08333 -0.09009 -0.08425 -0.08917 -0.08333 D30 D31 D32 D33 D34 1 -0.09753 -0.09660 0.20344 0.21073 0.20772 D35 D36 D37 D38 D39 1 0.20756 0.21485 0.21184 0.21061 0.21790 D40 D41 D42 1 0.21489 -0.09755 -0.09663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05284 0.00301 0.00000 0.00586 2 R2 0.00412 0.00000 0.00080 0.00826 3 R3 0.00302 0.00000 0.00000 0.01387 4 R4 -0.05284 -0.00301 0.00001 0.01985 5 R5 0.00000 0.00000 0.00051 0.03056 6 R6 0.58268 0.00015 0.00000 0.03999 7 R7 -0.00412 0.00000 0.00000 0.04120 8 R8 -0.00302 0.00000 0.00000 0.05291 9 R9 -0.05331 0.00303 0.00000 0.05332 10 R10 -0.00302 0.00000 0.00001 0.06182 11 R11 -0.00412 0.00000 0.00000 0.06223 12 R12 0.05331 -0.00303 0.00001 0.06435 13 R13 0.00000 0.00000 0.00000 0.06651 14 R14 0.00302 0.00000 0.00000 0.06759 15 R15 0.00412 0.00000 -0.00012 0.07078 16 R16 -0.58268 -0.00015 -0.00005 0.07875 17 A1 -0.03756 -0.01086 -0.00030 0.08089 18 A2 -0.00844 0.00926 0.00000 0.08206 19 A3 -0.02746 -0.00120 0.00000 0.08286 20 A4 0.00000 0.00000 -0.00005 0.08676 21 A5 -0.00680 0.00451 0.00000 0.09877 22 A6 0.00680 -0.00451 0.00028 0.10068 23 A7 -0.11029 -0.00881 0.00000 0.14930 24 A8 0.03756 0.01086 0.00000 0.14957 25 A9 0.00844 -0.00926 -0.00008 0.16012 26 A10 -0.03357 -0.01012 -0.00148 0.16850 27 A11 0.00886 0.01356 0.00000 0.19283 28 A12 0.02746 0.00120 0.00116 0.29901 29 A13 -0.10925 0.00876 0.00000 0.34435 30 A14 -0.00924 -0.01338 0.00000 0.34436 31 A15 -0.05226 0.00996 0.00000 0.34436 32 A16 0.02370 0.00933 0.00000 0.34440 33 A17 0.05304 -0.01092 0.00000 0.34440 34 A18 0.01413 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00009 0.34447 36 A20 0.00654 0.00447 -0.00014 0.34503 37 A21 -0.00654 -0.00447 0.00000 0.34598 38 A22 -0.02370 -0.00933 -0.00008 0.38543 39 A23 -0.05304 0.01092 -0.00063 0.38667 40 A24 -0.01413 0.00119 0.00000 0.40591 41 A25 0.11029 0.00881 0.00000 0.42205 42 A26 0.03357 0.01012 -0.00289 0.48277 43 A27 -0.00886 -0.01356 0.000001000.00000 44 A28 0.10925 -0.00876 0.000001000.00000 45 A29 0.00924 0.01338 0.000001000.00000 46 A30 0.05226 -0.00996 0.000001000.00000 47 D1 0.15680 -0.08398 0.000001000.00000 48 D2 0.15541 -0.08306 0.000001000.00000 49 D3 0.00285 -0.08985 0.000001000.00000 50 D4 0.00146 -0.08893 0.000001000.00000 51 D5 0.05555 -0.09753 0.000001000.00000 52 D6 0.15680 -0.08398 0.000001000.00000 53 D7 0.00285 -0.08985 0.000001000.00000 54 D8 0.05415 -0.09660 0.000001000.00000 55 D9 0.15541 -0.08306 0.000001000.00000 56 D10 0.00146 -0.08893 0.000001000.00000 57 D11 0.00009 0.20344 0.000001000.00000 58 D12 0.00217 0.21073 0.000001000.00000 59 D13 0.00776 0.20772 0.000001000.00000 60 D14 -0.01721 0.20756 0.000001000.00000 61 D15 -0.01513 0.21485 0.000001000.00000 62 D16 -0.00954 0.21184 0.000001000.00000 63 D17 0.00867 0.21061 0.000001000.00000 64 D18 0.01075 0.21790 0.000001000.00000 65 D19 0.01634 0.21489 0.000001000.00000 66 D20 -0.05536 -0.09755 0.000001000.00000 67 D21 -0.05402 -0.09663 0.000001000.00000 68 D22 0.01306 -0.09009 0.000001000.00000 69 D23 0.01440 -0.08917 0.000001000.00000 70 D24 -0.17171 -0.08425 0.000001000.00000 71 D25 -0.17036 -0.08333 0.000001000.00000 72 D26 0.01306 -0.09009 0.000001000.00000 73 D27 -0.17171 -0.08425 0.000001000.00000 74 D28 0.01440 -0.08917 0.000001000.00000 75 D29 -0.17036 -0.08333 0.000001000.00000 76 D30 0.05555 -0.09753 0.000001000.00000 77 D31 0.05415 -0.09660 0.000001000.00000 78 D32 0.00009 0.20344 0.000001000.00000 79 D33 0.00217 0.21073 0.000001000.00000 80 D34 0.00776 0.20772 0.000001000.00000 81 D35 -0.01721 0.20756 0.000001000.00000 82 D36 -0.01513 0.21485 0.000001000.00000 83 D37 -0.00954 0.21184 0.000001000.00000 84 D38 0.00867 0.21061 0.000001000.00000 85 D39 0.01075 0.21790 0.000001000.00000 86 D40 0.01634 0.21489 0.000001000.00000 87 D41 -0.05536 -0.09755 0.000001000.00000 88 D42 -0.05402 -0.09663 0.000001000.00000 RFO step: Lambda0=5.860352588D-03 Lambda=-1.22104422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00877089 RMS(Int)= 0.00005156 Iteration 2 RMS(Cart)= 0.00004424 RMS(Int)= 0.00002966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 -0.00089 0.00000 -0.00465 -0.00465 2.60939 R2 2.03012 -0.00010 0.00000 -0.00104 -0.00104 2.02908 R3 2.03036 0.00000 0.00000 -0.00034 -0.00034 2.03001 R4 2.61404 -0.00089 0.00000 -0.00465 -0.00465 2.60939 R5 2.03453 -0.00028 0.00000 0.00102 0.00102 2.03555 R6 3.99709 0.00187 0.00000 0.04096 0.04096 4.03805 R7 2.03012 -0.00010 0.00000 -0.00104 -0.00104 2.02908 R8 2.03036 0.00000 0.00000 -0.00034 -0.00034 2.03001 R9 2.61401 -0.00091 0.00000 -0.00488 -0.00488 2.60913 R10 2.03034 0.00001 0.00000 -0.00031 -0.00030 2.03004 R11 2.03012 -0.00010 0.00000 -0.00104 -0.00105 2.02907 R12 2.61401 -0.00091 0.00000 -0.00488 -0.00488 2.60913 R13 2.03453 -0.00028 0.00000 0.00104 0.00104 2.03557 R14 2.03034 0.00001 0.00000 -0.00031 -0.00030 2.03004 R15 2.03012 -0.00010 0.00000 -0.00104 -0.00105 2.02907 R16 3.99709 0.00187 0.00000 0.04096 0.04096 4.03805 A1 2.08579 -0.00013 0.00000 0.00042 0.00039 2.08618 A2 2.07219 0.00003 0.00000 0.00357 0.00353 2.07572 A3 1.99842 0.00008 0.00000 0.00393 0.00389 2.00231 A4 2.11862 0.00023 0.00000 -0.00195 -0.00204 2.11657 A5 2.05230 -0.00016 0.00000 0.00529 0.00519 2.05748 A6 2.05230 -0.00016 0.00000 0.00529 0.00519 2.05748 A7 1.81095 0.00005 0.00000 -0.00346 -0.00345 1.80749 A8 2.08579 -0.00013 0.00000 0.00042 0.00039 2.08618 A9 2.07219 0.00003 0.00000 0.00357 0.00353 2.07572 A10 1.76269 0.00032 0.00000 -0.00230 -0.00230 1.76039 A11 1.60491 -0.00033 0.00000 -0.00921 -0.00921 1.59571 A12 1.99842 0.00008 0.00000 0.00393 0.00389 2.00231 A13 1.81063 0.00007 0.00000 -0.00349 -0.00349 1.80714 A14 1.60496 -0.00032 0.00000 -0.00874 -0.00874 1.59623 A15 1.76214 0.00034 0.00000 -0.00240 -0.00240 1.75974 A16 2.07259 0.00000 0.00000 0.00376 0.00371 2.07631 A17 2.08604 -0.00015 0.00000 0.00008 0.00005 2.08609 A18 1.99820 0.00010 0.00000 0.00392 0.00388 2.00208 A19 2.11861 0.00024 0.00000 -0.00181 -0.00190 2.11671 A20 2.05213 -0.00016 0.00000 0.00486 0.00478 2.05691 A21 2.05213 -0.00016 0.00000 0.00486 0.00478 2.05691 A22 2.07259 0.00000 0.00000 0.00376 0.00371 2.07631 A23 2.08604 -0.00015 0.00000 0.00008 0.00005 2.08609 A24 1.99820 0.00010 0.00000 0.00392 0.00388 2.00208 A25 1.81095 0.00005 0.00000 -0.00346 -0.00345 1.80749 A26 1.76269 0.00032 0.00000 -0.00230 -0.00230 1.76039 A27 1.60491 -0.00033 0.00000 -0.00921 -0.00921 1.59571 A28 1.81063 0.00007 0.00000 -0.00349 -0.00349 1.80714 A29 1.60496 -0.00032 0.00000 -0.00874 -0.00874 1.59623 A30 1.76214 0.00034 0.00000 -0.00240 -0.00240 1.75974 D1 3.06292 0.00012 0.00000 0.00321 0.00321 3.06612 D2 0.29529 0.00043 0.00000 -0.02383 -0.02385 0.27144 D3 -0.62661 0.00010 0.00000 0.02013 0.02015 -0.60647 D4 2.88894 0.00041 0.00000 -0.00692 -0.00691 2.88203 D5 -1.11935 0.00025 0.00000 -0.00831 -0.00831 -1.12765 D6 -3.06292 -0.00012 0.00000 -0.00321 -0.00321 -3.06612 D7 0.62661 -0.00010 0.00000 -0.02013 -0.02015 0.60647 D8 1.64829 -0.00006 0.00000 0.01873 0.01875 1.66703 D9 -0.29529 -0.00043 0.00000 0.02383 0.02385 -0.27144 D10 -2.88894 -0.00041 0.00000 0.00691 0.00691 -2.88203 D11 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 D12 2.09865 -0.00008 0.00000 0.00069 0.00069 2.09934 D13 -2.17026 0.00000 0.00000 0.00239 0.00239 -2.16787 D14 2.17002 0.00002 0.00000 -0.00188 -0.00189 2.16813 D15 -2.01435 -0.00007 0.00000 -0.00123 -0.00124 -2.01558 D16 -0.00007 0.00001 0.00000 0.00047 0.00046 0.00039 D17 -2.09861 0.00006 0.00000 -0.00027 -0.00028 -2.09889 D18 0.00021 -0.00002 0.00000 0.00038 0.00037 0.00058 D19 2.01448 0.00006 0.00000 0.00208 0.00207 2.01655 D20 1.12005 -0.00027 0.00000 0.00842 0.00842 1.12846 D21 -1.64654 0.00004 0.00000 -0.01630 -0.01631 -1.66285 D22 -0.62592 0.00007 0.00000 0.01963 0.01966 -0.60626 D23 2.89068 0.00037 0.00000 -0.00508 -0.00507 2.88561 D24 3.06283 0.00013 0.00000 0.00301 0.00301 3.06584 D25 0.29624 0.00043 0.00000 -0.02171 -0.02172 0.27453 D26 0.62592 -0.00007 0.00000 -0.01964 -0.01966 0.60626 D27 -3.06283 -0.00013 0.00000 -0.00301 -0.00301 -3.06584 D28 -2.89068 -0.00037 0.00000 0.00508 0.00507 -2.88561 D29 -0.29624 -0.00043 0.00000 0.02171 0.02172 -0.27453 D30 1.11935 -0.00025 0.00000 0.00831 0.00831 1.12765 D31 -1.64829 0.00006 0.00000 -0.01874 -0.01875 -1.66703 D32 0.00017 0.00000 0.00000 -0.00003 -0.00004 0.00013 D33 -2.09865 0.00008 0.00000 -0.00068 -0.00069 -2.09934 D34 2.17026 0.00000 0.00000 -0.00238 -0.00239 2.16787 D35 -2.17002 -0.00002 0.00000 0.00188 0.00189 -2.16813 D36 2.01435 0.00007 0.00000 0.00124 0.00124 2.01558 D37 0.00007 -0.00001 0.00000 -0.00046 -0.00046 -0.00039 D38 2.09861 -0.00006 0.00000 0.00028 0.00028 2.09889 D39 -0.00021 0.00002 0.00000 -0.00037 -0.00037 -0.00058 D40 -2.01448 -0.00006 0.00000 -0.00207 -0.00207 -2.01655 D41 -1.12005 0.00027 0.00000 -0.00842 -0.00842 -1.12846 D42 1.64654 -0.00004 0.00000 0.01629 0.01631 1.66285 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.031725 0.001800 NO RMS Displacement 0.008780 0.001200 NO Predicted change in Energy=-6.134373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467294 -2.475943 1.192872 2 6 0 -0.281469 -1.199831 1.686523 3 6 0 -0.564666 -0.086589 0.920249 4 6 0 0.840225 -0.212551 -0.684906 5 6 0 1.548961 -1.363833 -0.404623 6 6 0 0.937592 -2.601770 -0.412299 7 1 0 -0.172815 -3.321002 1.786234 8 1 0 0.377739 -1.076785 2.529491 9 1 0 2.478349 -1.264859 0.130873 10 1 0 0.152524 -2.789859 -1.121032 11 1 0 1.498017 -3.470487 -0.122180 12 1 0 -1.287972 -2.660239 0.524659 13 1 0 -0.344470 0.891119 1.305635 14 1 0 -1.391337 -0.123826 0.235257 15 1 0 0.049114 -0.252357 -1.410558 16 1 0 1.326376 0.741294 -0.602739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380828 0.000000 3 C 2.406828 1.380828 0.000000 4 C 3.218478 2.802962 2.136845 0.000000 5 C 2.802509 2.783929 2.802509 1.380695 0.000000 6 C 2.136845 2.802962 3.218478 2.406691 1.380695 7 H 1.073742 2.126292 3.371188 4.098201 3.405125 8 H 2.111463 1.077168 2.111463 3.360527 3.172251 9 H 3.357287 3.168733 3.357287 2.110994 1.077178 10 H 2.415961 3.255596 3.462493 2.702898 2.120573 11 H 2.565331 3.404975 4.097815 3.370979 2.126113 12 H 1.074237 2.120323 2.702469 3.461712 3.254600 13 H 3.371188 2.126292 1.073742 2.565900 3.405125 14 H 2.702469 2.120323 1.074237 2.415459 3.254600 15 H 3.462493 3.255596 2.415961 1.074250 2.120573 16 H 4.097815 3.404975 2.565331 1.073738 2.126113 6 7 8 9 10 6 C 0.000000 7 H 2.565900 0.000000 8 H 3.360527 2.427355 0.000000 9 H 2.110994 3.741205 3.193947 0.000000 10 H 1.074250 2.973239 4.038770 3.049976 0.000000 11 H 1.073738 2.540879 3.743820 2.426907 1.808677 12 H 2.415459 1.808799 3.049798 4.035755 2.190919 13 H 4.098201 4.242924 2.427355 3.741205 4.436814 14 H 3.461712 3.756629 3.049798 4.035755 3.366120 15 H 2.702898 4.436814 4.038770 3.049976 2.556059 16 H 3.370979 4.945404 3.743820 2.426907 3.757073 11 12 13 14 15 11 H 0.000000 12 H 2.972648 0.000000 13 H 4.945404 3.756629 0.000000 14 H 4.435794 2.554962 1.808799 0.000000 15 H 3.757073 3.366120 2.973239 2.190919 0.000000 16 H 4.242581 4.435794 2.540879 2.972648 1.808677 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178955 1.068242 1.203414 2 6 0 0.415697 1.392076 0.000000 3 6 0 -0.178955 1.068242 -1.203414 4 6 0 -0.178955 -1.068604 -1.203346 5 6 0 0.415844 -1.391853 0.000000 6 6 0 -0.178955 -1.068604 1.203346 7 1 0 0.339862 1.270570 2.121462 8 1 0 1.472774 1.599146 0.000000 9 1 0 1.473731 -1.594801 0.000000 10 1 0 -1.250257 -1.095924 1.278029 11 1 0 0.340281 -1.270309 2.121291 12 1 0 -1.250302 1.094996 1.277481 13 1 0 0.339862 1.270570 -2.121462 14 1 0 -1.250302 1.094996 -1.277481 15 1 0 -1.250257 -1.095924 -1.278029 16 1 0 0.340281 -1.270309 -2.121291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506488 3.7545961 2.3837154 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9356050632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602671756 A.U. after 9 cycles Convg = 0.8484D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758550 -0.001205216 0.000793689 2 6 -0.002108906 0.000004576 0.000793343 3 6 0.000651982 0.001409774 0.000495322 4 6 0.000643905 0.001592620 0.000450305 5 6 0.000449475 -0.000207225 -0.001976729 6 6 0.000765599 -0.001393545 0.000791023 7 1 -0.000544735 -0.000328389 0.000252950 8 1 0.000930121 -0.000169669 -0.001819241 9 1 -0.001591023 0.000049640 0.001003322 10 1 -0.000148264 0.000225593 0.000286018 11 1 0.000154627 -0.000394954 -0.000531124 12 1 0.000301606 0.000136180 -0.000236725 13 1 -0.000571648 0.000332018 0.000177598 14 1 0.000313727 -0.000161251 -0.000202788 15 1 -0.000132279 -0.000166650 0.000330773 16 1 0.000127263 0.000276499 -0.000607736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108906 RMS 0.000804911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001913302 RMS 0.000506060 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.00582 0.01387 0.01395 0.01963 0.02147 Eigenvalues --- 0.04008 0.04094 0.05266 0.05343 0.06261 Eigenvalues --- 0.06273 0.06416 0.06606 0.06737 0.07053 Eigenvalues --- 0.07867 0.08052 0.08204 0.08291 0.08691 Eigenvalues --- 0.09842 0.10036 0.15049 0.15073 0.15949 Eigenvalues --- 0.16841 0.19218 0.29549 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34453 Eigenvalues --- 0.34503 0.34598 0.38583 0.38611 0.40587 Eigenvalues --- 0.42213 0.475731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00015 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00015 -0.01078 0.00925 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00420 -0.00420 -0.00885 0.01078 -0.00925 A10 A11 A12 A13 A14 1 -0.01019 0.01364 0.00118 0.00880 -0.01346 A15 A16 A17 A18 A19 1 0.01004 0.00932 -0.01085 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00419 -0.00419 -0.00932 0.01085 0.00117 A25 A26 A27 A28 A29 1 0.00885 0.01019 -0.01364 -0.00880 0.01346 A30 D1 D2 D3 D4 1 -0.01004 -0.08332 -0.08251 -0.08922 -0.08841 D5 D6 D7 D8 D9 1 -0.09705 -0.08332 -0.08922 -0.09624 -0.08251 D10 D11 D12 D13 D14 1 -0.08841 0.20378 0.21104 0.20803 0.20786 D15 D16 D17 D18 D19 1 0.21512 0.21211 0.21092 0.21818 0.21517 D20 D21 D22 D23 D24 1 -0.09707 -0.09626 -0.08946 -0.08865 -0.08359 D25 D26 D27 D28 D29 1 -0.08278 -0.08946 -0.08359 -0.08865 -0.08278 D30 D31 D32 D33 D34 1 -0.09705 -0.09624 0.20378 0.21104 0.20803 D35 D36 D37 D38 D39 1 0.20786 0.21512 0.21211 0.21092 0.21818 D40 D41 D42 1 0.21517 -0.09707 -0.09626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.00301 0.00000 0.00582 2 R2 0.00412 0.00000 0.00055 0.01387 3 R3 0.00302 0.00000 -0.00031 0.01395 4 R4 -0.05291 -0.00301 0.00006 0.01963 5 R5 0.00000 0.00000 0.00054 0.02147 6 R6 0.58238 0.00015 0.00000 0.04008 7 R7 -0.00412 0.00000 0.00001 0.04094 8 R8 -0.00302 0.00000 0.00000 0.05266 9 R9 -0.05341 0.00303 0.00000 0.05343 10 R10 -0.00302 0.00000 0.00000 0.06261 11 R11 -0.00412 0.00000 -0.00058 0.06273 12 R12 0.05341 -0.00303 0.00010 0.06416 13 R13 0.00000 0.00000 0.00000 0.06606 14 R14 0.00302 0.00000 0.00000 0.06737 15 R15 0.00412 0.00000 -0.00028 0.07053 16 R16 -0.58238 -0.00015 -0.00009 0.07867 17 A1 -0.03684 -0.01078 -0.00011 0.08052 18 A2 -0.00743 0.00925 0.00000 0.08204 19 A3 -0.02690 -0.00118 0.00000 0.08291 20 A4 0.00000 0.00000 0.00007 0.08691 21 A5 -0.00711 0.00420 0.00000 0.09842 22 A6 0.00711 -0.00420 -0.00025 0.10036 23 A7 -0.11041 -0.00885 0.00000 0.15049 24 A8 0.03684 0.01078 0.00000 0.15073 25 A9 0.00743 -0.00925 0.00011 0.15949 26 A10 -0.03331 -0.01019 -0.00152 0.16841 27 A11 0.00882 0.01364 0.00000 0.19218 28 A12 0.02690 0.00118 0.00243 0.29549 29 A13 -0.10936 0.00880 -0.00001 0.34435 30 A14 -0.00913 -0.01346 0.00000 0.34436 31 A15 -0.05194 0.01004 0.00000 0.34436 32 A16 0.02254 0.00932 -0.00002 0.34440 33 A17 0.05216 -0.01085 0.00000 0.34440 34 A18 0.01330 -0.00117 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00042 0.34453 36 A20 0.00684 0.00419 0.00019 0.34503 37 A21 -0.00684 -0.00419 0.00000 0.34598 38 A22 -0.02254 -0.00932 0.00225 0.38583 39 A23 -0.05216 0.01085 0.00275 0.38611 40 A24 -0.01330 0.00117 0.00000 0.40587 41 A25 0.11041 0.00885 0.00000 0.42213 42 A26 0.03331 0.01019 0.00053 0.47573 43 A27 -0.00882 -0.01364 0.000001000.00000 44 A28 0.10936 -0.00880 0.000001000.00000 45 A29 0.00913 0.01346 0.000001000.00000 46 A30 0.05194 -0.01004 0.000001000.00000 47 D1 0.15711 -0.08332 0.000001000.00000 48 D2 0.15575 -0.08251 0.000001000.00000 49 D3 0.00271 -0.08922 0.000001000.00000 50 D4 0.00135 -0.08841 0.000001000.00000 51 D5 0.05595 -0.09705 0.000001000.00000 52 D6 0.15711 -0.08332 0.000001000.00000 53 D7 0.00271 -0.08922 0.000001000.00000 54 D8 0.05459 -0.09624 0.000001000.00000 55 D9 0.15575 -0.08251 0.000001000.00000 56 D10 0.00135 -0.08841 0.000001000.00000 57 D11 0.00011 0.20378 0.000001000.00000 58 D12 0.00232 0.21104 0.000001000.00000 59 D13 0.00771 0.20803 0.000001000.00000 60 D14 -0.01710 0.20786 0.000001000.00000 61 D15 -0.01489 0.21512 0.000001000.00000 62 D16 -0.00950 0.21211 0.000001000.00000 63 D17 0.00849 0.21092 0.000001000.00000 64 D18 0.01070 0.21818 0.000001000.00000 65 D19 0.01609 0.21517 0.000001000.00000 66 D20 -0.05577 -0.09707 0.000001000.00000 67 D21 -0.05445 -0.09626 0.000001000.00000 68 D22 0.01325 -0.08946 0.000001000.00000 69 D23 0.01457 -0.08865 0.000001000.00000 70 D24 -0.17203 -0.08359 0.000001000.00000 71 D25 -0.17071 -0.08278 0.000001000.00000 72 D26 0.01325 -0.08946 0.000001000.00000 73 D27 -0.17203 -0.08359 0.000001000.00000 74 D28 0.01457 -0.08865 0.000001000.00000 75 D29 -0.17071 -0.08278 0.000001000.00000 76 D30 0.05595 -0.09705 0.000001000.00000 77 D31 0.05459 -0.09624 0.000001000.00000 78 D32 0.00011 0.20378 0.000001000.00000 79 D33 0.00232 0.21104 0.000001000.00000 80 D34 0.00771 0.20803 0.000001000.00000 81 D35 -0.01710 0.20786 0.000001000.00000 82 D36 -0.01489 0.21512 0.000001000.00000 83 D37 -0.00950 0.21211 0.000001000.00000 84 D38 0.00849 0.21092 0.000001000.00000 85 D39 0.01070 0.21818 0.000001000.00000 86 D40 0.01609 0.21517 0.000001000.00000 87 D41 -0.05577 -0.09707 0.000001000.00000 88 D42 -0.05445 -0.09626 0.000001000.00000 RFO step: Lambda0=5.823903930D-03 Lambda=-1.17263713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621344 RMS(Int)= 0.00003266 Iteration 2 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60939 0.00099 0.00000 0.00230 0.00230 2.61168 R2 2.02908 0.00025 0.00000 0.00048 0.00048 2.02955 R3 2.03001 -0.00011 0.00000 -0.00002 -0.00002 2.02999 R4 2.60939 0.00099 0.00000 0.00230 0.00230 2.61168 R5 2.03555 -0.00087 0.00000 -0.00091 -0.00091 2.03464 R6 4.03805 0.00018 0.00000 -0.01175 -0.01175 4.02630 R7 2.02908 0.00025 0.00000 0.00048 0.00048 2.02955 R8 2.03001 -0.00011 0.00000 -0.00002 -0.00002 2.02999 R9 2.60913 0.00108 0.00000 0.00244 0.00244 2.61158 R10 2.03004 -0.00012 0.00000 -0.00006 -0.00006 2.02998 R11 2.02907 0.00026 0.00000 0.00048 0.00048 2.02955 R12 2.60913 0.00108 0.00000 0.00244 0.00244 2.61158 R13 2.03557 -0.00087 0.00000 -0.00092 -0.00092 2.03465 R14 2.03004 -0.00012 0.00000 -0.00006 -0.00006 2.02998 R15 2.02907 0.00026 0.00000 0.00048 0.00048 2.02955 R16 4.03805 0.00018 0.00000 -0.01175 -0.01175 4.02630 A1 2.08618 0.00020 0.00000 0.00169 0.00169 2.08787 A2 2.07572 -0.00008 0.00000 -0.00171 -0.00170 2.07401 A3 2.00231 -0.00010 0.00000 -0.00077 -0.00077 2.00154 A4 2.11657 0.00191 0.00000 0.00191 0.00189 2.11846 A5 2.05748 -0.00100 0.00000 -0.00302 -0.00305 2.05443 A6 2.05748 -0.00100 0.00000 -0.00302 -0.00305 2.05443 A7 1.80749 -0.00041 0.00000 -0.00137 -0.00136 1.80613 A8 2.08618 0.00020 0.00000 0.00169 0.00169 2.08787 A9 2.07572 -0.00008 0.00000 -0.00171 -0.00170 2.07401 A10 1.76039 0.00035 0.00000 0.00006 0.00006 1.76045 A11 1.59571 0.00000 0.00000 0.00278 0.00278 1.59849 A12 2.00231 -0.00010 0.00000 -0.00077 -0.00077 2.00154 A13 1.80714 -0.00044 0.00000 -0.00121 -0.00121 1.80593 A14 1.59623 0.00001 0.00000 0.00240 0.00240 1.59863 A15 1.75974 0.00039 0.00000 0.00009 0.00009 1.75983 A16 2.07631 -0.00010 0.00000 -0.00182 -0.00181 2.07449 A17 2.08609 0.00020 0.00000 0.00189 0.00189 2.08798 A18 2.00208 -0.00008 0.00000 -0.00078 -0.00078 2.00130 A19 2.11671 0.00191 0.00000 0.00180 0.00178 2.11849 A20 2.05691 -0.00099 0.00000 -0.00283 -0.00285 2.05406 A21 2.05691 -0.00099 0.00000 -0.00283 -0.00285 2.05406 A22 2.07631 -0.00010 0.00000 -0.00182 -0.00181 2.07449 A23 2.08609 0.00020 0.00000 0.00189 0.00189 2.08798 A24 2.00208 -0.00008 0.00000 -0.00078 -0.00078 2.00130 A25 1.80749 -0.00041 0.00000 -0.00137 -0.00136 1.80613 A26 1.76039 0.00035 0.00000 0.00006 0.00006 1.76045 A27 1.59571 0.00000 0.00000 0.00278 0.00278 1.59849 A28 1.80714 -0.00044 0.00000 -0.00121 -0.00121 1.80593 A29 1.59623 0.00001 0.00000 0.00240 0.00240 1.59863 A30 1.75974 0.00039 0.00000 0.00009 0.00009 1.75983 D1 3.06612 0.00008 0.00000 0.00174 0.00174 3.06787 D2 0.27144 0.00059 0.00000 0.01576 0.01576 0.28719 D3 -0.60647 0.00010 0.00000 -0.00011 -0.00010 -0.60657 D4 2.88203 0.00061 0.00000 0.01391 0.01391 2.89594 D5 -1.12765 0.00017 0.00000 -0.00182 -0.00182 -1.12947 D6 -3.06612 -0.00008 0.00000 -0.00174 -0.00174 -3.06787 D7 0.60647 -0.00010 0.00000 0.00011 0.00010 0.60657 D8 1.66703 -0.00034 0.00000 -0.01583 -0.01583 1.65120 D9 -0.27144 -0.00059 0.00000 -0.01576 -0.01576 -0.28719 D10 -2.88203 -0.00061 0.00000 -0.01391 -0.01391 -2.89594 D11 -0.00013 0.00001 0.00000 0.00003 0.00003 -0.00010 D12 2.09934 -0.00017 0.00000 -0.00137 -0.00137 2.09797 D13 -2.16787 -0.00021 0.00000 -0.00162 -0.00162 -2.16949 D14 2.16813 0.00021 0.00000 0.00137 0.00137 2.16951 D15 -2.01558 0.00004 0.00000 -0.00002 -0.00002 -2.01560 D16 0.00039 0.00000 0.00000 -0.00027 -0.00027 0.00012 D17 -2.09889 0.00016 0.00000 0.00122 0.00122 -2.09767 D18 0.00058 -0.00002 0.00000 -0.00018 -0.00017 0.00040 D19 2.01655 -0.00006 0.00000 -0.00042 -0.00042 2.01613 D20 1.12846 -0.00019 0.00000 0.00150 0.00150 1.12996 D21 -1.66285 0.00027 0.00000 0.01447 0.01447 -1.64838 D22 -0.60626 0.00010 0.00000 -0.00003 -0.00002 -0.60629 D23 2.88561 0.00056 0.00000 0.01294 0.01294 2.89855 D24 3.06584 0.00008 0.00000 0.00166 0.00166 3.06750 D25 0.27453 0.00054 0.00000 0.01463 0.01463 0.28916 D26 0.60626 -0.00010 0.00000 0.00003 0.00002 0.60629 D27 -3.06584 -0.00008 0.00000 -0.00166 -0.00166 -3.06750 D28 -2.88561 -0.00056 0.00000 -0.01294 -0.01294 -2.89855 D29 -0.27453 -0.00054 0.00000 -0.01463 -0.01463 -0.28916 D30 1.12765 -0.00017 0.00000 0.00182 0.00182 1.12947 D31 -1.66703 0.00034 0.00000 0.01584 0.01583 -1.65120 D32 0.00013 -0.00001 0.00000 -0.00003 -0.00003 0.00010 D33 -2.09934 0.00017 0.00000 0.00137 0.00137 -2.09797 D34 2.16787 0.00021 0.00000 0.00162 0.00162 2.16949 D35 -2.16813 -0.00021 0.00000 -0.00137 -0.00137 -2.16951 D36 2.01558 -0.00004 0.00000 0.00002 0.00002 2.01560 D37 -0.00039 0.00000 0.00000 0.00027 0.00027 -0.00012 D38 2.09889 -0.00016 0.00000 -0.00122 -0.00122 2.09767 D39 -0.00058 0.00002 0.00000 0.00017 0.00017 -0.00040 D40 -2.01655 0.00006 0.00000 0.00042 0.00042 -2.01613 D41 -1.12846 0.00019 0.00000 -0.00150 -0.00150 -1.12996 D42 1.66285 -0.00027 0.00000 -0.01447 -0.01447 1.64838 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.030304 0.001800 NO RMS Displacement 0.006215 0.001200 NO Predicted change in Energy=-5.880523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465420 -2.477841 1.190585 2 6 0 -0.278547 -1.200108 1.683051 3 6 0 -0.562930 -0.085109 0.917576 4 6 0 0.838080 -0.210647 -0.682729 5 6 0 1.546166 -1.363539 -0.401045 6 6 0 0.935587 -2.603301 -0.409729 7 1 0 -0.171620 -3.323656 1.783662 8 1 0 0.392875 -1.077730 2.515798 9 1 0 2.467576 -1.263468 0.146909 10 1 0 0.152288 -2.790518 -1.120602 11 1 0 1.495356 -3.472950 -0.120194 12 1 0 -1.287984 -2.661123 0.524434 13 1 0 -0.343468 0.893214 1.302521 14 1 0 -1.391418 -0.123019 0.234839 15 1 0 0.048822 -0.251639 -1.410285 16 1 0 1.323508 0.743920 -0.601334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382044 0.000000 3 C 2.410229 1.382044 0.000000 4 C 3.216921 2.796927 2.130626 0.000000 5 C 2.796682 2.774841 2.796682 1.381988 0.000000 6 C 2.130626 2.796927 3.216921 2.410151 1.381988 7 H 1.073994 2.128618 3.375116 4.097975 3.400851 8 H 2.110254 1.076686 2.110254 3.343743 3.149563 9 H 3.341620 3.147211 3.341620 2.109973 1.076692 10 H 2.412657 3.251998 3.461928 2.705139 2.120596 11 H 2.559888 3.400623 4.097679 3.375068 2.128632 12 H 1.074226 2.120359 2.704831 3.461535 3.251560 13 H 3.375116 2.128618 1.073994 2.560426 3.400851 14 H 2.704831 2.120359 1.074226 2.412524 3.251560 15 H 3.461928 3.251998 2.412657 1.074220 2.120596 16 H 4.097679 3.400623 2.559888 1.073994 2.128632 6 7 8 9 10 6 C 0.000000 7 H 2.560426 0.000000 8 H 3.343743 2.428757 0.000000 9 H 2.109973 3.726753 3.154444 0.000000 10 H 1.074220 2.970505 4.026777 3.049430 0.000000 11 H 1.073994 2.534909 3.728405 2.428655 1.808415 12 H 2.412524 1.808556 3.049255 4.024947 2.190267 13 H 4.097975 4.247707 2.428757 3.726753 4.437024 14 H 3.461535 3.759101 3.049255 4.024947 3.366868 15 H 2.705139 4.437024 4.026777 3.049430 2.557446 16 H 3.375068 4.946593 3.728405 2.428655 3.759474 11 12 13 14 15 11 H 0.000000 12 H 2.970117 0.000000 13 H 4.946593 3.759101 0.000000 14 H 4.436390 2.556665 1.808556 0.000000 15 H 3.759474 3.366868 2.970505 2.190267 0.000000 16 H 4.247708 4.436390 2.534909 2.970117 1.808415 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179051 1.065183 1.205115 2 6 0 0.415832 1.387455 0.000000 3 6 0 -0.179051 1.065183 -1.205115 4 6 0 -0.179051 -1.065443 -1.205076 5 6 0 0.415959 -1.387386 0.000000 6 6 0 -0.179051 -1.065443 1.205076 7 1 0 0.339018 1.267631 2.123854 8 1 0 1.475408 1.578640 0.000000 9 1 0 1.476036 -1.575804 0.000000 10 1 0 -1.250326 -1.095341 1.278723 11 1 0 0.339188 -1.267278 2.123854 12 1 0 -1.250366 1.094925 1.278332 13 1 0 0.339018 1.267631 -2.123854 14 1 0 -1.250366 1.094925 -1.278332 15 1 0 -1.250326 -1.095341 -1.278723 16 1 0 0.339188 -1.267278 -2.123854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397957 3.7760455 2.3897203 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0539539001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602745445 A.U. after 9 cycles Convg = 0.5469D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397245 0.000098247 0.000968985 2 6 -0.002127153 -0.000050011 0.000321439 3 6 0.000394956 0.000154426 0.000962575 4 6 0.000975597 0.000216509 0.000277322 5 6 -0.000040239 -0.000231199 -0.002011935 6 6 0.000987253 -0.000069510 0.000309957 7 1 -0.000401626 0.000024861 0.000252794 8 1 0.000575815 -0.000089671 -0.000991569 9 1 -0.000842451 0.000033276 0.000592541 10 1 -0.000093853 0.000113645 0.000080762 11 1 0.000217752 -0.000017575 -0.000430632 12 1 0.000108837 0.000053629 -0.000141040 13 1 -0.000400631 0.000000450 0.000255580 14 1 0.000114081 -0.000075054 -0.000126358 15 1 -0.000085157 -0.000099733 0.000105108 16 1 0.000219574 -0.000062290 -0.000425530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127153 RMS 0.000586763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001007732 RMS 0.000293012 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00585 0.01292 0.01396 0.01708 0.01978 Eigenvalues --- 0.04008 0.04094 0.05270 0.05346 0.06255 Eigenvalues --- 0.06275 0.06420 0.06608 0.06742 0.07096 Eigenvalues --- 0.07866 0.08046 0.08196 0.08282 0.08681 Eigenvalues --- 0.09832 0.10044 0.14989 0.15014 0.15935 Eigenvalues --- 0.17366 0.19231 0.29035 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34461 Eigenvalues --- 0.34507 0.34598 0.38326 0.38570 0.40586 Eigenvalues --- 0.42219 0.477841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00015 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00015 -0.01088 0.00933 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00435 -0.00435 -0.00889 0.01088 -0.00933 A10 A11 A12 A13 A14 1 -0.01019 0.01364 0.00120 0.00884 -0.01346 A15 A16 A17 A18 A19 1 0.01004 0.00939 -0.01094 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00433 -0.00433 -0.00939 0.01094 0.00118 A25 A26 A27 A28 A29 1 0.00889 0.01019 -0.01364 -0.00884 0.01346 A30 D1 D2 D3 D4 1 -0.01004 -0.08357 -0.08271 -0.08953 -0.08866 D5 D6 D7 D8 D9 1 -0.09732 -0.08357 -0.08953 -0.09645 -0.08271 D10 D11 D12 D13 D14 1 -0.08866 0.20350 0.21086 0.20784 0.20768 D15 D16 D17 D18 D19 1 0.21505 0.21203 0.21075 0.21811 0.21509 D20 D21 D22 D23 D24 1 -0.09734 -0.09648 -0.08977 -0.08891 -0.08385 D25 D26 D27 D28 D29 1 -0.08299 -0.08977 -0.08385 -0.08891 -0.08299 D30 D31 D32 D33 D34 1 -0.09732 -0.09645 0.20350 0.21086 0.20784 D35 D36 D37 D38 D39 1 0.20768 0.21505 0.21203 0.21075 0.21811 D40 D41 D42 1 0.21509 -0.09734 -0.09648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05290 0.00302 0.00000 0.00585 2 R2 0.00412 0.00000 -0.00017 0.01292 3 R3 0.00302 0.00000 0.00001 0.01396 4 R4 -0.05290 -0.00302 0.00073 0.01708 5 R5 0.00000 0.00000 -0.00001 0.01978 6 R6 0.58243 0.00015 0.00000 0.04008 7 R7 -0.00412 0.00000 0.00000 0.04094 8 R8 -0.00302 0.00000 0.00000 0.05270 9 R9 -0.05340 0.00304 0.00000 0.05346 10 R10 -0.00302 0.00000 0.00000 0.06255 11 R11 -0.00412 0.00000 -0.00009 0.06275 12 R12 0.05340 -0.00304 0.00001 0.06420 13 R13 0.00000 0.00000 0.00000 0.06608 14 R14 0.00302 0.00000 0.00000 0.06742 15 R15 0.00412 0.00000 -0.00006 0.07096 16 R16 -0.58243 -0.00015 -0.00005 0.07866 17 A1 -0.03684 -0.01088 -0.00012 0.08046 18 A2 -0.00757 0.00933 0.00000 0.08196 19 A3 -0.02698 -0.00120 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00700 0.00435 0.00000 0.09832 22 A6 0.00700 -0.00435 0.00002 0.10044 23 A7 -0.11032 -0.00889 0.00000 0.14989 24 A8 0.03684 0.01088 0.00000 0.15014 25 A9 0.00757 -0.00933 0.00002 0.15935 26 A10 -0.03328 -0.01019 0.00031 0.17366 27 A11 0.00874 0.01364 0.00000 0.19231 28 A12 0.02698 0.00120 0.00158 0.29035 29 A13 -0.10926 0.00884 0.00000 0.34435 30 A14 -0.00923 -0.01346 0.00000 0.34436 31 A15 -0.05190 0.01004 0.00000 0.34436 32 A16 0.02265 0.00939 0.00000 0.34440 33 A17 0.05218 -0.01094 0.00000 0.34440 34 A18 0.01342 -0.00118 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00003 0.34461 36 A20 0.00674 0.00433 -0.00002 0.34507 37 A21 -0.00674 -0.00433 0.00000 0.34598 38 A22 -0.02265 -0.00939 -0.00144 0.38326 39 A23 -0.05218 0.01094 0.00011 0.38570 40 A24 -0.01342 0.00118 0.00000 0.40586 41 A25 0.11032 0.00889 0.00000 0.42219 42 A26 0.03328 0.01019 -0.00151 0.47784 43 A27 -0.00874 -0.01364 0.000001000.00000 44 A28 0.10926 -0.00884 0.000001000.00000 45 A29 0.00923 0.01346 0.000001000.00000 46 A30 0.05190 -0.01004 0.000001000.00000 47 D1 0.15715 -0.08357 0.000001000.00000 48 D2 0.15576 -0.08271 0.000001000.00000 49 D3 0.00279 -0.08953 0.000001000.00000 50 D4 0.00140 -0.08866 0.000001000.00000 51 D5 0.05583 -0.09732 0.000001000.00000 52 D6 0.15715 -0.08357 0.000001000.00000 53 D7 0.00279 -0.08953 0.000001000.00000 54 D8 0.05444 -0.09645 0.000001000.00000 55 D9 0.15576 -0.08271 0.000001000.00000 56 D10 0.00140 -0.08866 0.000001000.00000 57 D11 0.00011 0.20350 0.000001000.00000 58 D12 0.00225 0.21086 0.000001000.00000 59 D13 0.00760 0.20784 0.000001000.00000 60 D14 -0.01701 0.20768 0.000001000.00000 61 D15 -0.01486 0.21505 0.000001000.00000 62 D16 -0.00951 0.21203 0.000001000.00000 63 D17 0.00857 0.21075 0.000001000.00000 64 D18 0.01072 0.21811 0.000001000.00000 65 D19 0.01607 0.21509 0.000001000.00000 66 D20 -0.05564 -0.09734 0.000001000.00000 67 D21 -0.05430 -0.09648 0.000001000.00000 68 D22 0.01317 -0.08977 0.000001000.00000 69 D23 0.01452 -0.08891 0.000001000.00000 70 D24 -0.17208 -0.08385 0.000001000.00000 71 D25 -0.17073 -0.08299 0.000001000.00000 72 D26 0.01317 -0.08977 0.000001000.00000 73 D27 -0.17208 -0.08385 0.000001000.00000 74 D28 0.01452 -0.08891 0.000001000.00000 75 D29 -0.17073 -0.08299 0.000001000.00000 76 D30 0.05583 -0.09732 0.000001000.00000 77 D31 0.05444 -0.09645 0.000001000.00000 78 D32 0.00011 0.20350 0.000001000.00000 79 D33 0.00225 0.21086 0.000001000.00000 80 D34 0.00760 0.20784 0.000001000.00000 81 D35 -0.01701 0.20768 0.000001000.00000 82 D36 -0.01486 0.21505 0.000001000.00000 83 D37 -0.00951 0.21203 0.000001000.00000 84 D38 0.00857 0.21075 0.000001000.00000 85 D39 0.01072 0.21811 0.000001000.00000 86 D40 0.01607 0.21509 0.000001000.00000 87 D41 -0.05564 -0.09734 0.000001000.00000 88 D42 -0.05430 -0.09648 0.000001000.00000 RFO step: Lambda0=5.845030535D-03 Lambda=-5.29713306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385167 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 -0.00032 0.00000 -0.00073 -0.00073 2.61095 R2 2.02955 0.00001 0.00000 -0.00016 -0.00016 2.02939 R3 2.02999 -0.00001 0.00000 -0.00002 -0.00002 2.02997 R4 2.61168 -0.00032 0.00000 -0.00073 -0.00073 2.61095 R5 2.03464 -0.00042 0.00000 -0.00023 -0.00023 2.03441 R6 4.02630 0.00101 0.00000 0.00825 0.00825 4.03455 R7 2.02955 0.00001 0.00000 -0.00016 -0.00016 2.02939 R8 2.02999 -0.00001 0.00000 -0.00002 -0.00002 2.02997 R9 2.61158 -0.00029 0.00000 -0.00071 -0.00071 2.61087 R10 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02996 R11 2.02955 0.00001 0.00000 -0.00017 -0.00017 2.02939 R12 2.61158 -0.00029 0.00000 -0.00071 -0.00071 2.61087 R13 2.03465 -0.00042 0.00000 -0.00023 -0.00023 2.03442 R14 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02996 R15 2.02955 0.00001 0.00000 -0.00017 -0.00017 2.02939 R16 4.02630 0.00101 0.00000 0.00825 0.00825 4.03455 A1 2.08787 -0.00006 0.00000 0.00108 0.00108 2.08895 A2 2.07401 -0.00001 0.00000 -0.00008 -0.00008 2.07393 A3 2.00154 -0.00001 0.00000 0.00077 0.00076 2.00230 A4 2.11846 0.00084 0.00000 0.00100 0.00099 2.11946 A5 2.05443 -0.00047 0.00000 -0.00158 -0.00159 2.05285 A6 2.05443 -0.00047 0.00000 -0.00158 -0.00159 2.05285 A7 1.80613 -0.00006 0.00000 -0.00227 -0.00227 1.80386 A8 2.08787 -0.00006 0.00000 0.00108 0.00108 2.08895 A9 2.07401 -0.00001 0.00000 -0.00008 -0.00008 2.07393 A10 1.76045 0.00036 0.00000 -0.00005 -0.00005 1.76039 A11 1.59849 -0.00014 0.00000 -0.00112 -0.00112 1.59737 A12 2.00154 -0.00001 0.00000 0.00077 0.00076 2.00230 A13 1.80593 -0.00007 0.00000 -0.00216 -0.00215 1.80377 A14 1.59863 -0.00013 0.00000 -0.00118 -0.00118 1.59745 A15 1.75983 0.00039 0.00000 0.00007 0.00007 1.75990 A16 2.07449 -0.00004 0.00000 -0.00025 -0.00025 2.07424 A17 2.08798 -0.00007 0.00000 0.00111 0.00111 2.08909 A18 2.00130 0.00001 0.00000 0.00081 0.00081 2.00211 A19 2.11849 0.00085 0.00000 0.00096 0.00095 2.11945 A20 2.05406 -0.00047 0.00000 -0.00145 -0.00145 2.05261 A21 2.05406 -0.00047 0.00000 -0.00145 -0.00145 2.05261 A22 2.07449 -0.00004 0.00000 -0.00025 -0.00025 2.07424 A23 2.08798 -0.00007 0.00000 0.00111 0.00111 2.08909 A24 2.00130 0.00001 0.00000 0.00081 0.00081 2.00211 A25 1.80613 -0.00006 0.00000 -0.00227 -0.00227 1.80386 A26 1.76045 0.00036 0.00000 -0.00005 -0.00005 1.76039 A27 1.59849 -0.00014 0.00000 -0.00112 -0.00112 1.59737 A28 1.80593 -0.00007 0.00000 -0.00216 -0.00215 1.80377 A29 1.59863 -0.00013 0.00000 -0.00118 -0.00118 1.59745 A30 1.75983 0.00039 0.00000 0.00007 0.00007 1.75990 D1 3.06787 0.00004 0.00000 0.00303 0.00303 3.07089 D2 0.28719 0.00048 0.00000 0.01009 0.01008 0.29728 D3 -0.60657 -0.00012 0.00000 0.00688 0.00688 -0.59969 D4 2.89594 0.00032 0.00000 0.01394 0.01394 2.90988 D5 -1.12947 0.00033 0.00000 -0.00417 -0.00417 -1.13364 D6 -3.06787 -0.00004 0.00000 -0.00303 -0.00303 -3.07089 D7 0.60657 0.00012 0.00000 -0.00688 -0.00688 0.59969 D8 1.65120 -0.00011 0.00000 -0.01123 -0.01123 1.63997 D9 -0.28719 -0.00048 0.00000 -0.01009 -0.01008 -0.29728 D10 -2.89594 -0.00032 0.00000 -0.01394 -0.01394 -2.90988 D11 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D12 2.09797 -0.00008 0.00000 -0.00094 -0.00094 2.09704 D13 -2.16949 -0.00005 0.00000 -0.00037 -0.00037 -2.16986 D14 2.16951 0.00006 0.00000 0.00030 0.00030 2.16981 D15 -2.01560 -0.00002 0.00000 -0.00067 -0.00067 -2.01627 D16 0.00012 0.00001 0.00000 -0.00009 -0.00009 0.00002 D17 -2.09767 0.00007 0.00000 0.00083 0.00083 -2.09684 D18 0.00040 -0.00002 0.00000 -0.00014 -0.00014 0.00026 D19 2.01613 0.00001 0.00000 0.00043 0.00043 2.01656 D20 1.12996 -0.00034 0.00000 0.00396 0.00396 1.13393 D21 -1.64838 0.00006 0.00000 0.01025 0.01025 -1.63813 D22 -0.60629 -0.00013 0.00000 0.00674 0.00674 -0.59955 D23 2.89855 0.00027 0.00000 0.01303 0.01303 2.91158 D24 3.06750 0.00006 0.00000 0.00306 0.00306 3.07056 D25 0.28916 0.00046 0.00000 0.00935 0.00935 0.29851 D26 0.60629 0.00013 0.00000 -0.00674 -0.00674 0.59955 D27 -3.06750 -0.00006 0.00000 -0.00306 -0.00306 -3.07056 D28 -2.89855 -0.00027 0.00000 -0.01303 -0.01303 -2.91158 D29 -0.28916 -0.00046 0.00000 -0.00935 -0.00935 -0.29851 D30 1.12947 -0.00033 0.00000 0.00417 0.00417 1.13364 D31 -1.65120 0.00011 0.00000 0.01123 0.01123 -1.63997 D32 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D33 -2.09797 0.00008 0.00000 0.00094 0.00094 -2.09704 D34 2.16949 0.00005 0.00000 0.00037 0.00037 2.16986 D35 -2.16951 -0.00006 0.00000 -0.00030 -0.00030 -2.16981 D36 2.01560 0.00002 0.00000 0.00067 0.00067 2.01627 D37 -0.00012 -0.00001 0.00000 0.00009 0.00009 -0.00002 D38 2.09767 -0.00007 0.00000 -0.00083 -0.00083 2.09684 D39 -0.00040 0.00002 0.00000 0.00014 0.00014 -0.00026 D40 -2.01613 -0.00001 0.00000 -0.00043 -0.00043 -2.01656 D41 -1.12996 0.00034 0.00000 -0.00396 -0.00396 -1.13393 D42 1.64838 -0.00006 0.00000 -0.01025 -0.01025 1.63813 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.019716 0.001800 NO RMS Displacement 0.003852 0.001200 NO Predicted change in Energy=-2.653653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467106 -2.477732 1.192108 2 6 0 -0.277620 -1.200104 1.682754 3 6 0 -0.564616 -0.085007 0.919101 4 6 0 0.839388 -0.210789 -0.684377 5 6 0 1.546059 -1.363415 -0.399916 6 6 0 0.936895 -2.603429 -0.411379 7 1 0 -0.173865 -3.323982 1.784685 8 1 0 0.402929 -1.078213 2.507975 9 1 0 2.461640 -1.262520 0.157343 10 1 0 0.152655 -2.789028 -1.121624 11 1 0 1.496043 -3.473545 -0.122371 12 1 0 -1.288976 -2.659691 0.524754 13 1 0 -0.345741 0.893580 1.303466 14 1 0 -1.392295 -0.124417 0.235482 15 1 0 0.049317 -0.253286 -1.410950 16 1 0 1.324165 0.744062 -0.603595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381656 0.000000 3 C 2.410223 1.381656 0.000000 4 C 3.219807 2.798171 2.134991 0.000000 5 C 2.798049 2.773084 2.798049 1.381611 0.000000 6 C 2.134991 2.798171 3.219807 2.410138 1.381611 7 H 1.073907 2.128852 3.375334 4.100600 3.402124 8 H 2.108820 1.076566 2.108820 3.336769 3.137502 9 H 3.335421 3.135972 3.335421 2.108632 1.076571 10 H 2.415443 3.251823 3.462768 2.703721 2.120098 11 H 2.563874 3.401895 4.100386 3.375296 2.128892 12 H 1.074216 2.119952 2.703553 3.462521 3.251580 13 H 3.375334 2.128852 1.073907 2.564309 3.402124 14 H 2.703553 2.119952 1.074216 2.415370 3.251580 15 H 3.462768 3.251823 2.415443 1.074211 2.120098 16 H 4.100386 3.401895 2.563874 1.073906 2.128892 6 7 8 9 10 6 C 0.000000 7 H 2.564309 0.000000 8 H 3.336769 2.428851 0.000000 9 H 2.108632 3.720719 3.130132 0.000000 10 H 1.074211 2.973117 4.020388 3.049163 0.000000 11 H 1.073906 2.539256 3.721724 2.428837 1.808802 12 H 2.415370 1.808918 3.049062 4.019228 2.192166 13 H 4.100600 4.248405 2.428851 3.720719 4.437462 14 H 3.462521 3.757900 3.049062 4.019228 3.365823 15 H 2.703721 4.437462 4.020388 3.049163 2.554286 16 H 3.375296 4.949440 3.721724 2.428837 3.758127 11 12 13 14 15 11 H 0.000000 12 H 2.972787 0.000000 13 H 4.949440 3.757900 0.000000 14 H 4.437027 2.553813 1.808918 0.000000 15 H 3.758127 3.365823 2.973117 2.192166 0.000000 16 H 4.248450 4.437027 2.539256 2.972787 1.808802 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179282 1.067412 1.205111 2 6 0 0.416395 1.386548 0.000000 3 6 0 -0.179282 1.067412 -1.205111 4 6 0 -0.179282 -1.067579 -1.205069 5 6 0 0.416473 -1.386536 0.000000 6 6 0 -0.179282 -1.067579 1.205069 7 1 0 0.338011 1.269787 2.124202 8 1 0 1.477905 1.565968 0.000000 9 1 0 1.478288 -1.564165 0.000000 10 1 0 -1.250690 -1.096211 1.277143 11 1 0 0.338082 -1.269469 2.124225 12 1 0 -1.250717 1.095955 1.276907 13 1 0 0.338011 1.269787 -2.124202 14 1 0 -1.250717 1.095955 -1.276907 15 1 0 -1.250690 -1.096211 -1.277143 16 1 0 0.338082 -1.269469 -2.124225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389924 3.7718697 2.3884928 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0206793851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602780308 A.U. after 9 cycles Convg = 0.3670D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426473 0.000031244 0.000528566 2 6 -0.001484968 -0.000040677 0.000173875 3 6 0.000422743 0.000122790 0.000518121 4 6 0.000541999 0.000201535 0.000352514 5 6 -0.000067986 -0.000161738 -0.001393242 6 6 0.000553183 -0.000072888 0.000383825 7 1 -0.000252222 0.000019275 0.000189775 8 1 0.000127376 -0.000046643 -0.000454285 9 1 -0.000391046 -0.000002601 0.000116878 10 1 0.000024092 0.000002684 -0.000038653 11 1 0.000175827 -0.000006410 -0.000277822 12 1 -0.000011921 -0.000022780 0.000012631 13 1 -0.000251588 0.000003702 0.000191552 14 1 -0.000013827 0.000024004 0.000007293 15 1 0.000024583 -0.000009364 -0.000037279 16 1 0.000177283 -0.000042133 -0.000273746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484968 RMS 0.000378157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000782392 RMS 0.000219899 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00584 0.01401 0.01684 0.01978 0.02074 Eigenvalues --- 0.04010 0.04085 0.05265 0.05353 0.06263 Eigenvalues --- 0.06265 0.06417 0.06595 0.06740 0.07096 Eigenvalues --- 0.07855 0.07996 0.08187 0.08276 0.08680 Eigenvalues --- 0.09813 0.10029 0.14960 0.14983 0.15900 Eigenvalues --- 0.17157 0.19222 0.27266 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34462 Eigenvalues --- 0.34507 0.34598 0.37618 0.38571 0.40587 Eigenvalues --- 0.42227 0.463741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00014 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00014 -0.01092 0.00937 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00892 0.01092 -0.00937 A10 A11 A12 A13 A14 1 -0.01021 0.01366 0.00120 0.00887 -0.01348 A15 A16 A17 A18 A19 1 0.01006 0.00943 -0.01097 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00440 -0.00440 -0.00943 0.01097 0.00119 A25 A26 A27 A28 A29 1 0.00892 0.01021 -0.01366 -0.00887 0.01348 A30 D1 D2 D3 D4 1 -0.01006 -0.08350 -0.08261 -0.08949 -0.08859 D5 D6 D7 D8 D9 1 -0.09731 -0.08350 -0.08949 -0.09641 -0.08261 D10 D11 D12 D13 D14 1 -0.08859 0.20346 0.21088 0.20785 0.20769 D15 D16 D17 D18 D19 1 0.21511 0.21207 0.21077 0.21818 0.21515 D20 D21 D22 D23 D24 1 -0.09734 -0.09645 -0.08973 -0.08884 -0.08379 D25 D26 D27 D28 D29 1 -0.08289 -0.08973 -0.08379 -0.08884 -0.08289 D30 D31 D32 D33 D34 1 -0.09731 -0.09641 0.20346 0.21088 0.20785 D35 D36 D37 D38 D39 1 0.20769 0.21511 0.21207 0.21077 0.21818 D40 D41 D42 1 0.21515 -0.09734 -0.09645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00302 0.00000 0.00584 2 R2 0.00412 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 -0.00021 0.01684 4 R4 -0.05292 -0.00302 -0.00009 0.01978 5 R5 0.00000 0.00000 0.00036 0.02074 6 R6 0.58237 0.00014 0.00000 0.04010 7 R7 -0.00412 0.00000 0.00000 0.04085 8 R8 -0.00302 0.00000 0.00000 0.05265 9 R9 -0.05342 0.00304 0.00000 0.05353 10 R10 -0.00302 0.00000 0.00000 0.06263 11 R11 -0.00412 0.00000 -0.00005 0.06265 12 R12 0.05342 -0.00304 0.00000 0.06417 13 R13 0.00000 0.00000 0.00000 0.06595 14 R14 0.00302 0.00000 0.00000 0.06740 15 R15 0.00412 0.00000 -0.00007 0.07096 16 R16 -0.58237 -0.00014 -0.00008 0.07855 17 A1 -0.03666 -0.01092 -0.00015 0.07996 18 A2 -0.00733 0.00937 0.00000 0.08187 19 A3 -0.02687 -0.00120 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08680 21 A5 -0.00698 0.00443 0.00000 0.09813 22 A6 0.00698 -0.00443 0.00003 0.10029 23 A7 -0.11032 -0.00892 0.00000 0.14960 24 A8 0.03666 0.01092 0.00000 0.14983 25 A9 0.00733 -0.00937 0.00001 0.15900 26 A10 -0.03319 -0.01021 0.00051 0.17157 27 A11 0.00868 0.01366 0.00000 0.19222 28 A12 0.02687 0.00120 0.00147 0.27266 29 A13 -0.10926 0.00887 0.00000 0.34435 30 A14 -0.00927 -0.01348 0.00000 0.34436 31 A15 -0.05178 0.01006 0.00000 0.34436 32 A16 0.02236 0.00943 0.00000 0.34440 33 A17 0.05199 -0.01097 0.00000 0.34440 34 A18 0.01328 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34462 36 A20 0.00672 0.00440 0.00000 0.34507 37 A21 -0.00672 -0.00440 0.00000 0.34598 38 A22 -0.02236 -0.00943 -0.00109 0.37618 39 A23 -0.05199 0.01097 0.00004 0.38571 40 A24 -0.01328 0.00119 0.00000 0.40587 41 A25 0.11032 0.00892 0.00000 0.42227 42 A26 0.03319 0.01021 -0.00065 0.46374 43 A27 -0.00868 -0.01366 0.000001000.00000 44 A28 0.10926 -0.00887 0.000001000.00000 45 A29 0.00927 0.01348 0.000001000.00000 46 A30 0.05178 -0.01006 0.000001000.00000 47 D1 0.15727 -0.08350 0.000001000.00000 48 D2 0.15586 -0.08261 0.000001000.00000 49 D3 0.00280 -0.08949 0.000001000.00000 50 D4 0.00139 -0.08859 0.000001000.00000 51 D5 0.05588 -0.09731 0.000001000.00000 52 D6 0.15727 -0.08350 0.000001000.00000 53 D7 0.00280 -0.08949 0.000001000.00000 54 D8 0.05447 -0.09641 0.000001000.00000 55 D9 0.15586 -0.08261 0.000001000.00000 56 D10 0.00139 -0.08859 0.000001000.00000 57 D11 0.00011 0.20346 0.000001000.00000 58 D12 0.00228 0.21088 0.000001000.00000 59 D13 0.00755 0.20785 0.000001000.00000 60 D14 -0.01694 0.20769 0.000001000.00000 61 D15 -0.01477 0.21511 0.000001000.00000 62 D16 -0.00950 0.21207 0.000001000.00000 63 D17 0.00855 0.21077 0.000001000.00000 64 D18 0.01072 0.21818 0.000001000.00000 65 D19 0.01599 0.21515 0.000001000.00000 66 D20 -0.05568 -0.09734 0.000001000.00000 67 D21 -0.05432 -0.09645 0.000001000.00000 68 D22 0.01317 -0.08973 0.000001000.00000 69 D23 0.01454 -0.08884 0.000001000.00000 70 D24 -0.17220 -0.08379 0.000001000.00000 71 D25 -0.17084 -0.08289 0.000001000.00000 72 D26 0.01317 -0.08973 0.000001000.00000 73 D27 -0.17220 -0.08379 0.000001000.00000 74 D28 0.01454 -0.08884 0.000001000.00000 75 D29 -0.17084 -0.08289 0.000001000.00000 76 D30 0.05588 -0.09731 0.000001000.00000 77 D31 0.05447 -0.09641 0.000001000.00000 78 D32 0.00011 0.20346 0.000001000.00000 79 D33 0.00228 0.21088 0.000001000.00000 80 D34 0.00755 0.20785 0.000001000.00000 81 D35 -0.01694 0.20769 0.000001000.00000 82 D36 -0.01477 0.21511 0.000001000.00000 83 D37 -0.00950 0.21207 0.000001000.00000 84 D38 0.00855 0.21077 0.000001000.00000 85 D39 0.01072 0.21818 0.000001000.00000 86 D40 0.01599 0.21515 0.000001000.00000 87 D41 -0.05568 -0.09734 0.000001000.00000 88 D42 -0.05432 -0.09645 0.000001000.00000 RFO step: Lambda0=5.844051731D-03 Lambda=-2.30914356D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216817 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.00012 0.00000 -0.00037 -0.00037 2.61058 R2 2.02939 0.00002 0.00000 -0.00006 -0.00006 2.02933 R3 2.02997 0.00001 0.00000 -0.00006 -0.00006 2.02991 R4 2.61095 -0.00012 0.00000 -0.00037 -0.00037 2.61058 R5 2.03441 -0.00027 0.00000 -0.00019 -0.00019 2.03423 R6 4.03455 0.00078 0.00000 0.01096 0.01096 4.04551 R7 2.02939 0.00002 0.00000 -0.00006 -0.00006 2.02933 R8 2.02997 0.00001 0.00000 -0.00006 -0.00006 2.02991 R9 2.61087 -0.00009 0.00000 -0.00031 -0.00031 2.61056 R10 2.02996 0.00001 0.00000 -0.00005 -0.00004 2.02992 R11 2.02939 0.00002 0.00000 -0.00006 -0.00006 2.02933 R12 2.61087 -0.00009 0.00000 -0.00031 -0.00031 2.61056 R13 2.03442 -0.00027 0.00000 -0.00018 -0.00018 2.03424 R14 2.02996 0.00001 0.00000 -0.00005 -0.00004 2.02992 R15 2.02939 0.00002 0.00000 -0.00006 -0.00006 2.02933 R16 4.03455 0.00078 0.00000 0.01096 0.01096 4.04551 A1 2.08895 -0.00008 0.00000 0.00041 0.00041 2.08937 A2 2.07393 0.00000 0.00000 0.00065 0.00065 2.07458 A3 2.00230 -0.00002 0.00000 0.00038 0.00038 2.00268 A4 2.11946 0.00065 0.00000 0.00277 0.00277 2.12223 A5 2.05285 -0.00036 0.00000 -0.00146 -0.00146 2.05139 A6 2.05285 -0.00036 0.00000 -0.00146 -0.00146 2.05139 A7 1.80386 0.00000 0.00000 -0.00121 -0.00121 1.80265 A8 2.08895 -0.00008 0.00000 0.00041 0.00041 2.08937 A9 2.07393 0.00000 0.00000 0.00065 0.00065 2.07458 A10 1.76039 0.00030 0.00000 0.00083 0.00083 1.76123 A11 1.59737 -0.00011 0.00000 -0.00250 -0.00250 1.59487 A12 2.00230 -0.00002 0.00000 0.00038 0.00038 2.00268 A13 1.80377 -0.00001 0.00000 -0.00127 -0.00126 1.80251 A14 1.59745 -0.00010 0.00000 -0.00238 -0.00238 1.59507 A15 1.75990 0.00033 0.00000 0.00103 0.00103 1.76093 A16 2.07424 -0.00001 0.00000 0.00052 0.00052 2.07476 A17 2.08909 -0.00009 0.00000 0.00035 0.00035 2.08944 A18 2.00211 -0.00001 0.00000 0.00044 0.00044 2.00255 A19 2.11945 0.00066 0.00000 0.00282 0.00282 2.12227 A20 2.05261 -0.00036 0.00000 -0.00138 -0.00138 2.05123 A21 2.05261 -0.00036 0.00000 -0.00138 -0.00138 2.05123 A22 2.07424 -0.00001 0.00000 0.00052 0.00052 2.07476 A23 2.08909 -0.00009 0.00000 0.00035 0.00035 2.08944 A24 2.00211 -0.00001 0.00000 0.00044 0.00044 2.00255 A25 1.80386 0.00000 0.00000 -0.00121 -0.00121 1.80265 A26 1.76039 0.00030 0.00000 0.00083 0.00083 1.76123 A27 1.59737 -0.00011 0.00000 -0.00250 -0.00250 1.59487 A28 1.80377 -0.00001 0.00000 -0.00127 -0.00126 1.80251 A29 1.59745 -0.00010 0.00000 -0.00238 -0.00238 1.59507 A30 1.75990 0.00033 0.00000 0.00103 0.00103 1.76093 D1 3.07089 0.00000 0.00000 0.00144 0.00144 3.07233 D2 0.29728 0.00028 0.00000 0.00223 0.00223 0.29951 D3 -0.59969 -0.00021 0.00000 0.00454 0.00454 -0.59515 D4 2.90988 0.00008 0.00000 0.00534 0.00534 2.91522 D5 -1.13364 0.00034 0.00000 -0.00106 -0.00106 -1.13470 D6 -3.07089 0.00000 0.00000 -0.00144 -0.00144 -3.07233 D7 0.59969 0.00021 0.00000 -0.00454 -0.00454 0.59515 D8 1.63997 0.00006 0.00000 -0.00185 -0.00185 1.63811 D9 -0.29728 -0.00028 0.00000 -0.00224 -0.00223 -0.29951 D10 -2.90988 -0.00008 0.00000 -0.00534 -0.00534 -2.91522 D11 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D12 2.09704 -0.00004 0.00000 -0.00033 -0.00033 2.09671 D13 -2.16986 -0.00003 0.00000 -0.00029 -0.00029 -2.17014 D14 2.16981 0.00004 0.00000 0.00035 0.00035 2.17016 D15 -2.01627 -0.00001 0.00000 -0.00001 0.00000 -2.01627 D16 0.00002 0.00001 0.00000 0.00004 0.00004 0.00006 D17 -2.09684 0.00003 0.00000 0.00028 0.00028 -2.09657 D18 0.00026 -0.00001 0.00000 -0.00008 -0.00008 0.00018 D19 2.01656 0.00000 0.00000 -0.00004 -0.00004 2.01652 D20 1.13393 -0.00034 0.00000 0.00104 0.00104 1.13496 D21 -1.63813 -0.00009 0.00000 0.00115 0.00115 -1.63698 D22 -0.59955 -0.00021 0.00000 0.00444 0.00444 -0.59511 D23 2.91158 0.00004 0.00000 0.00456 0.00456 2.91614 D24 3.07056 0.00001 0.00000 0.00159 0.00159 3.07216 D25 0.29851 0.00027 0.00000 0.00171 0.00171 0.30022 D26 0.59955 0.00021 0.00000 -0.00444 -0.00444 0.59511 D27 -3.07056 -0.00001 0.00000 -0.00159 -0.00159 -3.07216 D28 -2.91158 -0.00004 0.00000 -0.00456 -0.00456 -2.91614 D29 -0.29851 -0.00027 0.00000 -0.00171 -0.00171 -0.30022 D30 1.13364 -0.00034 0.00000 0.00106 0.00106 1.13470 D31 -1.63997 -0.00006 0.00000 0.00185 0.00185 -1.63811 D32 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D33 -2.09704 0.00004 0.00000 0.00033 0.00033 -2.09671 D34 2.16986 0.00003 0.00000 0.00029 0.00029 2.17014 D35 -2.16981 -0.00004 0.00000 -0.00035 -0.00035 -2.17016 D36 2.01627 0.00001 0.00000 0.00001 0.00000 2.01627 D37 -0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00006 D38 2.09684 -0.00003 0.00000 -0.00028 -0.00028 2.09657 D39 -0.00026 0.00001 0.00000 0.00008 0.00008 -0.00018 D40 -2.01656 0.00000 0.00000 0.00004 0.00004 -2.01652 D41 -1.13393 0.00034 0.00000 -0.00104 -0.00104 -1.13496 D42 1.63813 0.00009 0.00000 -0.00115 -0.00115 1.63698 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.006269 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-1.154938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468968 -2.478307 1.194480 2 6 0 -0.279234 -1.200135 1.683056 3 6 0 -0.566540 -0.084065 0.921300 4 6 0 0.841319 -0.210137 -0.686502 5 6 0 1.546061 -1.363580 -0.401367 6 6 0 0.938891 -2.604385 -0.413321 7 1 0 -0.175968 -3.323938 1.788003 8 1 0 0.403238 -1.078360 2.506575 9 1 0 2.460522 -1.262546 0.157514 10 1 0 0.153022 -2.790529 -1.121585 11 1 0 1.499099 -3.473951 -0.124821 12 1 0 -1.289010 -2.661202 0.525188 13 1 0 -0.347865 0.894114 1.306727 14 1 0 -1.392454 -0.122855 0.235565 15 1 0 0.049562 -0.251790 -1.411253 16 1 0 1.327200 0.744152 -0.606102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381459 0.000000 3 C 2.411751 1.381459 0.000000 4 C 3.224832 2.801882 2.140791 0.000000 5 C 2.801729 2.775471 2.801729 1.381447 0.000000 6 C 2.140791 2.801882 3.224832 2.411757 1.381447 7 H 1.073875 2.128900 3.376461 4.105338 3.406131 8 H 2.107649 1.076466 2.107649 3.337883 3.137439 9 H 3.336958 3.136469 3.336958 2.107546 1.076474 10 H 2.418370 3.253031 3.466424 2.705823 2.120249 11 H 2.570048 3.406042 4.105186 3.376484 2.128932 12 H 1.074184 2.120147 2.705642 3.466152 3.252684 13 H 3.376461 2.128900 1.073875 2.570310 3.406131 14 H 2.705642 2.120147 1.074184 2.418174 3.252684 15 H 3.466424 3.253031 2.418370 1.074187 2.120249 16 H 4.105186 3.406042 2.570048 1.073876 2.128932 6 7 8 9 10 6 C 0.000000 7 H 2.570310 0.000000 8 H 3.337883 2.427847 0.000000 9 H 2.107546 3.722756 3.128007 0.000000 10 H 1.074187 2.976316 4.019661 3.048834 0.000000 11 H 1.073876 2.547007 3.723441 2.427831 1.809013 12 H 2.418174 1.809083 3.048767 4.018758 2.192725 13 H 4.105338 4.248898 2.427847 3.722756 4.441192 14 H 3.466152 3.759897 3.048767 4.018758 3.368507 15 H 2.705823 4.441192 4.019661 3.048834 2.557305 16 H 3.376484 4.953847 3.723441 2.427831 3.760105 11 12 13 14 15 11 H 0.000000 12 H 2.976008 0.000000 13 H 4.953847 3.759897 0.000000 14 H 4.440811 2.556909 1.809083 0.000000 15 H 3.760105 3.368507 2.976316 2.192725 0.000000 16 H 4.248950 4.440811 2.547007 2.976008 1.809013 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179005 1.070338 1.205875 2 6 0 0.415578 1.387771 0.000000 3 6 0 -0.179005 1.070338 -1.205875 4 6 0 -0.179005 -1.070453 -1.205879 5 6 0 0.415644 -1.387699 0.000000 6 6 0 -0.179005 -1.070453 1.205879 7 1 0 0.338792 1.273604 2.124449 8 1 0 1.477419 1.564614 0.000000 9 1 0 1.477683 -1.563393 0.000000 10 1 0 -1.250406 -1.096530 1.278652 11 1 0 0.338879 -1.273403 2.124475 12 1 0 -1.250422 1.096195 1.278455 13 1 0 0.338792 1.273604 -2.124449 14 1 0 -1.250422 1.096195 -1.278455 15 1 0 -1.250406 -1.096530 -1.278652 16 1 0 0.338879 -1.273403 -2.124475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354929 3.7609959 2.3825966 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8712856037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602794756 A.U. after 9 cycles Convg = 0.7492D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468780 0.000147854 0.000026281 2 6 -0.000942103 -0.000020876 0.000153530 3 6 0.000478881 -0.000100010 0.000054563 4 6 0.000102453 -0.000029552 0.000485251 5 6 0.000000465 -0.000103190 -0.000904553 6 6 0.000095296 0.000146058 0.000465214 7 1 -0.000143051 0.000033800 0.000124146 8 1 0.000013587 -0.000021724 -0.000195251 9 1 -0.000171004 -0.000006964 0.000000042 10 1 0.000075033 -0.000022270 -0.000089141 11 1 0.000118717 0.000019659 -0.000161422 12 1 -0.000074247 -0.000027889 0.000082841 13 1 -0.000141006 -0.000016393 0.000129873 14 1 -0.000077004 0.000039749 0.000075123 15 1 0.000073815 0.000007606 -0.000092550 16 1 0.000121387 -0.000045857 -0.000153947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942103 RMS 0.000249848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307255 RMS 0.000118912 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00584 0.01404 0.01700 0.01981 0.02791 Eigenvalues --- 0.04012 0.04070 0.05259 0.05358 0.06229 Eigenvalues --- 0.06274 0.06413 0.06586 0.06736 0.07096 Eigenvalues --- 0.07803 0.07919 0.08182 0.08276 0.08687 Eigenvalues --- 0.09803 0.10023 0.14964 0.14986 0.15869 Eigenvalues --- 0.15979 0.19227 0.23656 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34464 Eigenvalues --- 0.34506 0.34598 0.36458 0.38581 0.40597 Eigenvalues --- 0.42233 0.455851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00014 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00014 -0.01090 0.00939 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00442 -0.00442 -0.00888 0.01090 -0.00939 A10 A11 A12 A13 A14 1 -0.01023 0.01369 0.00120 0.00883 -0.01350 A15 A16 A17 A18 A19 1 0.01007 0.00946 -0.01096 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00946 0.01096 0.00119 A25 A26 A27 A28 A29 1 0.00888 0.01023 -0.01369 -0.00883 0.01350 A30 D1 D2 D3 D4 1 -0.01007 -0.08343 -0.08254 -0.08937 -0.08848 D5 D6 D7 D8 D9 1 -0.09725 -0.08343 -0.08937 -0.09636 -0.08254 D10 D11 D12 D13 D14 1 -0.08848 0.20351 0.21094 0.20788 0.20773 D15 D16 D17 D18 D19 1 0.21515 0.21210 0.21082 0.21825 0.21519 D20 D21 D22 D23 D24 1 -0.09728 -0.09639 -0.08960 -0.08872 -0.08371 D25 D26 D27 D28 D29 1 -0.08283 -0.08960 -0.08371 -0.08872 -0.08283 D30 D31 D32 D33 D34 1 -0.09725 -0.09636 0.20351 0.21094 0.20788 D35 D36 D37 D38 D39 1 0.20773 0.21515 0.21210 0.21082 0.21825 D40 D41 D42 1 0.21519 -0.09728 -0.09639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00301 0.00000 0.00584 2 R2 0.00412 0.00000 0.00000 0.01404 3 R3 0.00302 0.00000 0.00005 0.01700 4 R4 -0.05292 -0.00301 -0.00002 0.01981 5 R5 0.00000 0.00000 0.00006 0.02791 6 R6 0.58243 0.00014 0.00000 0.04012 7 R7 -0.00412 0.00000 0.00000 0.04070 8 R8 -0.00302 0.00000 0.00000 0.05259 9 R9 -0.05343 0.00303 0.00000 0.05358 10 R10 -0.00302 0.00000 -0.00008 0.06229 11 R11 -0.00412 0.00000 0.00000 0.06274 12 R12 0.05343 -0.00303 0.00001 0.06413 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00302 0.00000 0.00000 0.06736 15 R15 0.00412 0.00000 -0.00007 0.07096 16 R16 -0.58243 -0.00014 -0.00009 0.07803 17 A1 -0.03660 -0.01090 -0.00007 0.07919 18 A2 -0.00708 0.00939 0.00000 0.08182 19 A3 -0.02675 -0.00120 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08687 21 A5 -0.00695 0.00442 0.00000 0.09803 22 A6 0.00695 -0.00442 -0.00002 0.10023 23 A7 -0.11034 -0.00888 0.00000 0.14964 24 A8 0.03660 0.01090 0.00000 0.14986 25 A9 0.00708 -0.00939 -0.00015 0.15869 26 A10 -0.03323 -0.01023 0.00057 0.15979 27 A11 0.00879 0.01369 0.00000 0.19227 28 A12 0.02675 0.00120 0.00069 0.23656 29 A13 -0.10928 0.00883 0.00000 0.34435 30 A14 -0.00914 -0.01350 0.00000 0.34436 31 A15 -0.05181 0.01007 0.00000 0.34436 32 A16 0.02207 0.00946 0.00000 0.34440 33 A17 0.05192 -0.01096 0.00000 0.34440 34 A18 0.01312 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00001 0.34464 36 A20 0.00668 0.00438 -0.00001 0.34506 37 A21 -0.00668 -0.00438 0.00000 0.34598 38 A22 -0.02207 -0.00946 -0.00040 0.36458 39 A23 -0.05192 0.01096 -0.00001 0.38581 40 A24 -0.01312 0.00119 0.00000 0.40597 41 A25 0.11034 0.00888 0.00000 0.42233 42 A26 0.03323 0.01023 -0.00048 0.45585 43 A27 -0.00879 -0.01369 0.000001000.00000 44 A28 0.10928 -0.00883 0.000001000.00000 45 A29 0.00914 0.01350 0.000001000.00000 46 A30 0.05181 -0.01007 0.000001000.00000 47 D1 0.15727 -0.08343 0.000001000.00000 48 D2 0.15587 -0.08254 0.000001000.00000 49 D3 0.00271 -0.08937 0.000001000.00000 50 D4 0.00131 -0.08848 0.000001000.00000 51 D5 0.05574 -0.09725 0.000001000.00000 52 D6 0.15727 -0.08343 0.000001000.00000 53 D7 0.00271 -0.08937 0.000001000.00000 54 D8 0.05434 -0.09636 0.000001000.00000 55 D9 0.15587 -0.08254 0.000001000.00000 56 D10 0.00131 -0.08848 0.000001000.00000 57 D11 0.00010 0.20351 0.000001000.00000 58 D12 0.00242 0.21094 0.000001000.00000 59 D13 0.00766 0.20788 0.000001000.00000 60 D14 -0.01705 0.20773 0.000001000.00000 61 D15 -0.01474 0.21515 0.000001000.00000 62 D16 -0.00949 0.21210 0.000001000.00000 63 D17 0.00841 0.21082 0.000001000.00000 64 D18 0.01072 0.21825 0.000001000.00000 65 D19 0.01596 0.21519 0.000001000.00000 66 D20 -0.05553 -0.09728 0.000001000.00000 67 D21 -0.05418 -0.09639 0.000001000.00000 68 D22 0.01327 -0.08960 0.000001000.00000 69 D23 0.01462 -0.08872 0.000001000.00000 70 D24 -0.17220 -0.08371 0.000001000.00000 71 D25 -0.17085 -0.08283 0.000001000.00000 72 D26 0.01327 -0.08960 0.000001000.00000 73 D27 -0.17220 -0.08371 0.000001000.00000 74 D28 0.01462 -0.08872 0.000001000.00000 75 D29 -0.17085 -0.08283 0.000001000.00000 76 D30 0.05574 -0.09725 0.000001000.00000 77 D31 0.05434 -0.09636 0.000001000.00000 78 D32 0.00010 0.20351 0.000001000.00000 79 D33 0.00242 0.21094 0.000001000.00000 80 D34 0.00766 0.20788 0.000001000.00000 81 D35 -0.01705 0.20773 0.000001000.00000 82 D36 -0.01474 0.21515 0.000001000.00000 83 D37 -0.00949 0.21210 0.000001000.00000 84 D38 0.00841 0.21082 0.000001000.00000 85 D39 0.01072 0.21825 0.000001000.00000 86 D40 0.01596 0.21519 0.000001000.00000 87 D41 -0.05553 -0.09728 0.000001000.00000 88 D42 -0.05418 -0.09639 0.000001000.00000 RFO step: Lambda0=5.838185489D-03 Lambda=-5.76971594D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096644 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00019 0.00000 -0.00031 -0.00031 2.61027 R2 2.02933 0.00000 0.00000 -0.00001 -0.00001 2.02932 R3 2.02991 0.00001 0.00000 0.00002 0.00002 2.02994 R4 2.61058 -0.00019 0.00000 -0.00031 -0.00031 2.61027 R5 2.03423 -0.00014 0.00000 -0.00006 -0.00006 2.03416 R6 4.04551 0.00031 0.00000 0.00246 0.00246 4.04797 R7 2.02933 0.00000 0.00000 -0.00001 -0.00001 2.02932 R8 2.02991 0.00001 0.00000 0.00002 0.00002 2.02994 R9 2.61056 -0.00019 0.00000 -0.00032 -0.00032 2.61023 R10 2.02992 0.00001 0.00000 0.00002 0.00002 2.02994 R11 2.02933 0.00000 0.00000 -0.00001 -0.00001 2.02932 R12 2.61056 -0.00019 0.00000 -0.00032 -0.00032 2.61023 R13 2.03424 -0.00015 0.00000 -0.00007 -0.00007 2.03417 R14 2.02992 0.00001 0.00000 0.00002 0.00002 2.02994 R15 2.02933 0.00000 0.00000 -0.00001 -0.00001 2.02932 R16 4.04551 0.00031 0.00000 0.00246 0.00246 4.04797 A1 2.08937 -0.00008 0.00000 -0.00026 -0.00026 2.08911 A2 2.07458 -0.00001 0.00000 0.00011 0.00011 2.07469 A3 2.00268 -0.00001 0.00000 -0.00013 -0.00013 2.00255 A4 2.12223 0.00025 0.00000 0.00089 0.00089 2.12312 A5 2.05139 -0.00015 0.00000 -0.00068 -0.00068 2.05070 A6 2.05139 -0.00015 0.00000 -0.00068 -0.00068 2.05070 A7 1.80265 0.00004 0.00000 0.00027 0.00027 1.80292 A8 2.08937 -0.00008 0.00000 -0.00026 -0.00026 2.08911 A9 2.07458 -0.00001 0.00000 0.00011 0.00011 2.07469 A10 1.76123 0.00018 0.00000 0.00098 0.00098 1.76221 A11 1.59487 -0.00003 0.00000 -0.00073 -0.00073 1.59414 A12 2.00268 -0.00001 0.00000 -0.00013 -0.00013 2.00255 A13 1.80251 0.00004 0.00000 0.00028 0.00028 1.80279 A14 1.59507 -0.00003 0.00000 -0.00075 -0.00075 1.59433 A15 1.76093 0.00019 0.00000 0.00111 0.00111 1.76204 A16 2.07476 -0.00001 0.00000 0.00003 0.00003 2.07479 A17 2.08944 -0.00008 0.00000 -0.00029 -0.00029 2.08915 A18 2.00255 0.00000 0.00000 -0.00008 -0.00008 2.00247 A19 2.12227 0.00025 0.00000 0.00092 0.00092 2.12319 A20 2.05123 -0.00015 0.00000 -0.00059 -0.00059 2.05064 A21 2.05123 -0.00015 0.00000 -0.00059 -0.00059 2.05064 A22 2.07476 -0.00001 0.00000 0.00003 0.00003 2.07479 A23 2.08944 -0.00008 0.00000 -0.00029 -0.00029 2.08915 A24 2.00255 0.00000 0.00000 -0.00008 -0.00008 2.00247 A25 1.80265 0.00004 0.00000 0.00027 0.00027 1.80292 A26 1.76123 0.00018 0.00000 0.00098 0.00098 1.76221 A27 1.59487 -0.00003 0.00000 -0.00073 -0.00073 1.59414 A28 1.80251 0.00004 0.00000 0.00028 0.00028 1.80279 A29 1.59507 -0.00003 0.00000 -0.00075 -0.00075 1.59433 A30 1.76093 0.00019 0.00000 0.00111 0.00111 1.76204 D1 3.07233 0.00000 0.00000 0.00025 0.00025 3.07258 D2 0.29951 0.00017 0.00000 0.00187 0.00187 0.30138 D3 -0.59515 -0.00020 0.00000 -0.00037 -0.00037 -0.59552 D4 2.91522 -0.00003 0.00000 0.00125 0.00125 2.91646 D5 -1.13470 0.00022 0.00000 0.00104 0.00104 -1.13366 D6 -3.07233 0.00000 0.00000 -0.00025 -0.00025 -3.07258 D7 0.59515 0.00020 0.00000 0.00037 0.00037 0.59552 D8 1.63811 0.00004 0.00000 -0.00058 -0.00058 1.63754 D9 -0.29951 -0.00017 0.00000 -0.00187 -0.00187 -0.30138 D10 -2.91522 0.00003 0.00000 -0.00125 -0.00125 -2.91646 D11 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D12 2.09671 -0.00002 0.00000 -0.00011 -0.00011 2.09659 D13 -2.17014 0.00000 0.00000 -0.00023 -0.00023 -2.17038 D14 2.17016 0.00001 0.00000 0.00026 0.00026 2.17042 D15 -2.01627 -0.00001 0.00000 0.00012 0.00012 -2.01615 D16 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D17 -2.09657 0.00001 0.00000 0.00008 0.00008 -2.09649 D18 0.00018 -0.00001 0.00000 -0.00006 -0.00006 0.00012 D19 2.01652 0.00001 0.00000 -0.00018 -0.00018 2.01633 D20 1.13496 -0.00022 0.00000 -0.00110 -0.00110 1.13387 D21 -1.63698 -0.00006 0.00000 -0.00016 -0.00016 -1.63714 D22 -0.59511 -0.00020 0.00000 -0.00039 -0.00039 -0.59550 D23 2.91614 -0.00004 0.00000 0.00055 0.00055 2.91669 D24 3.07216 0.00001 0.00000 0.00035 0.00035 3.07250 D25 0.30022 0.00017 0.00000 0.00128 0.00128 0.30150 D26 0.59511 0.00020 0.00000 0.00039 0.00039 0.59550 D27 -3.07216 -0.00001 0.00000 -0.00035 -0.00035 -3.07250 D28 -2.91614 0.00004 0.00000 -0.00055 -0.00055 -2.91669 D29 -0.30022 -0.00017 0.00000 -0.00128 -0.00128 -0.30150 D30 1.13470 -0.00022 0.00000 -0.00104 -0.00104 1.13366 D31 -1.63811 -0.00004 0.00000 0.00058 0.00058 -1.63754 D32 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D33 -2.09671 0.00002 0.00000 0.00011 0.00011 -2.09659 D34 2.17014 0.00000 0.00000 0.00023 0.00023 2.17038 D35 -2.17016 -0.00001 0.00000 -0.00026 -0.00026 -2.17042 D36 2.01627 0.00001 0.00000 -0.00012 -0.00012 2.01615 D37 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D38 2.09657 -0.00001 0.00000 -0.00008 -0.00008 2.09649 D39 -0.00018 0.00001 0.00000 0.00006 0.00006 -0.00012 D40 -2.01652 -0.00001 0.00000 0.00018 0.00018 -2.01633 D41 -1.13496 0.00022 0.00000 0.00110 0.00110 -1.13387 D42 1.63698 0.00006 0.00000 0.00016 0.00016 1.63714 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.002999 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-2.885056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469344 -2.478410 1.195098 2 6 0 -0.280506 -1.200155 1.683340 3 6 0 -0.566928 -0.083857 0.921882 4 6 0 0.841857 -0.209991 -0.686835 5 6 0 1.546145 -1.363706 -0.402501 6 6 0 0.939442 -2.604558 -0.413618 7 1 0 -0.176868 -3.323570 1.789538 8 1 0 0.402329 -1.078404 2.506517 9 1 0 2.460640 -1.262685 0.156253 10 1 0 0.153107 -2.791207 -1.121246 11 1 0 1.500580 -3.473761 -0.125853 12 1 0 -1.288808 -2.661971 0.525260 13 1 0 -0.348746 0.894030 1.308314 14 1 0 -1.392316 -0.122076 0.235461 15 1 0 0.049589 -0.251049 -1.411076 16 1 0 1.328701 0.743853 -0.607078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381295 0.000000 3 C 2.412064 1.381295 0.000000 4 C 3.225933 2.803186 2.142091 0.000000 5 C 2.803048 2.777432 2.803048 1.381277 0.000000 6 C 2.142091 2.803186 3.225933 2.412078 1.381277 7 H 1.073870 2.128594 3.376495 4.106653 3.408060 8 H 2.107048 1.076433 2.107048 3.338386 3.138805 9 H 3.337962 3.138436 3.337962 2.106993 1.076435 10 H 2.418829 3.253486 3.467358 2.706615 2.120120 11 H 2.572204 3.408039 4.106554 3.376508 2.128600 12 H 1.074197 2.120077 2.706490 3.467148 3.253182 13 H 3.376495 2.128594 1.073870 2.572357 3.408060 14 H 2.706490 2.120077 1.074197 2.418654 3.253182 15 H 3.467358 3.253486 2.418829 1.074197 2.120120 16 H 4.106554 3.408039 2.572204 1.073870 2.128600 6 7 8 9 10 6 C 0.000000 7 H 2.572357 0.000000 8 H 3.338386 2.426994 0.000000 9 H 2.106993 3.724421 3.129592 0.000000 10 H 1.074197 2.977408 4.019512 3.048458 0.000000 11 H 1.073870 2.550512 3.724683 2.426964 1.808969 12 H 2.418654 1.809012 3.048444 4.019021 2.192443 13 H 4.106653 4.248443 2.426994 3.724421 4.442477 14 H 3.467148 3.760590 3.048444 4.019021 3.369458 15 H 2.706615 4.442477 4.019512 3.048458 2.558735 16 H 3.376508 4.955244 3.724683 2.426964 3.760724 11 12 13 14 15 11 H 0.000000 12 H 2.977186 0.000000 13 H 4.955244 3.760590 0.000000 14 H 4.442205 2.558469 1.809012 0.000000 15 H 3.760724 3.369458 2.977408 2.192443 0.000000 16 H 4.248457 4.442205 2.550512 2.977186 1.808969 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178758 1.071012 1.206032 2 6 0 0.414957 1.388763 0.000000 3 6 0 -0.178758 1.071012 -1.206032 4 6 0 -0.178758 -1.071079 -1.206039 5 6 0 0.414986 -1.388670 0.000000 6 6 0 -0.178758 -1.071079 1.206039 7 1 0 0.339300 1.275317 2.124222 8 1 0 1.476855 1.565062 0.000000 9 1 0 1.476958 -1.564529 0.000000 10 1 0 -1.250151 -1.096354 1.279367 11 1 0 0.339376 -1.275195 2.124228 12 1 0 -1.250164 1.096089 1.279234 13 1 0 0.339300 1.275317 -2.124222 14 1 0 -1.250164 1.096089 -1.279234 15 1 0 -1.250151 -1.096354 -1.279367 16 1 0 0.339376 -1.275195 -2.124228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354937 3.7573069 2.3806220 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8319603183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602798913 A.U. after 8 cycles Convg = 0.6498D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342599 0.000016885 -0.000121851 2 6 -0.000481683 -0.000004100 0.000136110 3 6 0.000343950 -0.000016281 -0.000118066 4 6 -0.000077531 0.000045738 0.000365671 5 6 0.000083146 -0.000052467 -0.000489531 6 6 -0.000076955 0.000031596 0.000367285 7 1 -0.000078242 0.000011351 0.000071490 8 1 -0.000036876 -0.000010725 -0.000080828 9 1 -0.000080726 -0.000007084 -0.000033258 10 1 0.000074022 -0.000028140 -0.000080105 11 1 0.000069923 0.000003334 -0.000090374 12 1 -0.000072167 -0.000025095 0.000090419 13 1 -0.000077730 -0.000001230 0.000072926 14 1 -0.000074775 0.000038907 0.000083116 15 1 0.000072254 0.000015257 -0.000085057 16 1 0.000070790 -0.000017945 -0.000087946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489531 RMS 0.000155889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153998 RMS 0.000062882 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00583 0.01403 0.01718 0.01970 0.03755 Eigenvalues --- 0.04010 0.04067 0.05257 0.05358 0.06017 Eigenvalues --- 0.06277 0.06413 0.06586 0.06736 0.07371 Eigenvalues --- 0.07526 0.07876 0.08181 0.08278 0.08693 Eigenvalues --- 0.09807 0.09944 0.10474 0.14960 0.14982 Eigenvalues --- 0.15879 0.19235 0.20842 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34464 Eigenvalues --- 0.34505 0.34598 0.35520 0.38585 0.40603 Eigenvalues --- 0.42232 0.451891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00014 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00014 -0.01087 0.00938 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00885 0.01087 -0.00938 A10 A11 A12 A13 A14 1 -0.01022 0.01368 0.00120 0.00880 -0.01350 A15 A16 A17 A18 A19 1 0.01007 0.00945 -0.01093 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00439 -0.00439 -0.00945 0.01093 0.00118 A25 A26 A27 A28 A29 1 0.00885 0.01022 -0.01368 -0.00880 0.01350 A30 D1 D2 D3 D4 1 -0.01007 -0.08342 -0.08252 -0.08931 -0.08841 D5 D6 D7 D8 D9 1 -0.09722 -0.08342 -0.08931 -0.09632 -0.08252 D10 D11 D12 D13 D14 1 -0.08841 0.20357 0.21097 0.20790 0.20775 D15 D16 D17 D18 D19 1 0.21516 0.21209 0.21086 0.21826 0.21520 D20 D21 D22 D23 D24 1 -0.09724 -0.09636 -0.08955 -0.08866 -0.08370 D25 D26 D27 D28 D29 1 -0.08282 -0.08955 -0.08370 -0.08866 -0.08282 D30 D31 D32 D33 D34 1 -0.09722 -0.09632 0.20357 0.21097 0.20790 D35 D36 D37 D38 D39 1 0.20775 0.21516 0.21209 0.21086 0.21826 D40 D41 D42 1 0.21520 -0.09724 -0.09636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00001 0.01403 3 R3 0.00302 0.00000 0.00013 0.01718 4 R4 -0.05291 -0.00300 -0.00004 0.01970 5 R5 0.00000 0.00000 -0.00014 0.03755 6 R6 0.58247 0.00014 0.00000 0.04010 7 R7 -0.00412 0.00000 -0.00001 0.04067 8 R8 -0.00302 0.00000 0.00000 0.05257 9 R9 -0.05342 0.00302 0.00000 0.05358 10 R10 -0.00302 0.00000 0.00016 0.06017 11 R11 -0.00412 0.00000 0.00000 0.06277 12 R12 0.05342 -0.00302 0.00001 0.06413 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00302 0.00000 0.00000 0.06736 15 R15 0.00412 0.00000 -0.00006 0.07371 16 R16 -0.58247 -0.00014 0.00018 0.07526 17 A1 -0.03670 -0.01087 -0.00003 0.07876 18 A2 -0.00706 0.00938 0.00000 0.08181 19 A3 -0.02675 -0.00120 0.00000 0.08278 20 A4 0.00000 0.00000 0.00001 0.08693 21 A5 -0.00691 0.00443 0.00000 0.09807 22 A6 0.00691 -0.00443 -0.00016 0.09944 23 A7 -0.11036 -0.00885 0.00037 0.10474 24 A8 0.03670 0.01087 0.00000 0.14960 25 A9 0.00706 -0.00938 0.00000 0.14982 26 A10 -0.03327 -0.01022 -0.00001 0.15879 27 A11 0.00884 0.01368 0.00000 0.19235 28 A12 0.02675 0.00120 0.00022 0.20842 29 A13 -0.10930 0.00880 0.00000 0.34435 30 A14 -0.00909 -0.01350 0.00000 0.34436 31 A15 -0.05186 0.01007 0.00000 0.34436 32 A16 0.02206 0.00945 0.00000 0.34440 33 A17 0.05205 -0.01093 0.00000 0.34440 34 A18 0.01314 -0.00118 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34464 36 A20 0.00665 0.00439 0.00000 0.34505 37 A21 -0.00665 -0.00439 0.00000 0.34598 38 A22 -0.02206 -0.00945 -0.00017 0.35520 39 A23 -0.05205 0.01093 0.00000 0.38585 40 A24 -0.01314 0.00118 0.00000 0.40603 41 A25 0.11036 0.00885 0.00000 0.42232 42 A26 0.03327 0.01022 -0.00005 0.45189 43 A27 -0.00884 -0.01368 0.000001000.00000 44 A28 0.10930 -0.00880 0.000001000.00000 45 A29 0.00909 0.01350 0.000001000.00000 46 A30 0.05186 -0.01007 0.000001000.00000 47 D1 0.15723 -0.08342 0.000001000.00000 48 D2 0.15583 -0.08252 0.000001000.00000 49 D3 0.00269 -0.08931 0.000001000.00000 50 D4 0.00129 -0.08841 0.000001000.00000 51 D5 0.05566 -0.09722 0.000001000.00000 52 D6 0.15723 -0.08342 0.000001000.00000 53 D7 0.00269 -0.08931 0.000001000.00000 54 D8 0.05427 -0.09632 0.000001000.00000 55 D9 0.15583 -0.08252 0.000001000.00000 56 D10 0.00129 -0.08841 0.000001000.00000 57 D11 0.00010 0.20357 0.000001000.00000 58 D12 0.00249 0.21097 0.000001000.00000 59 D13 0.00776 0.20790 0.000001000.00000 60 D14 -0.01715 0.20775 0.000001000.00000 61 D15 -0.01477 0.21516 0.000001000.00000 62 D16 -0.00949 0.21209 0.000001000.00000 63 D17 0.00833 0.21086 0.000001000.00000 64 D18 0.01072 0.21826 0.000001000.00000 65 D19 0.01600 0.21520 0.000001000.00000 66 D20 -0.05546 -0.09724 0.000001000.00000 67 D21 -0.05411 -0.09636 0.000001000.00000 68 D22 0.01330 -0.08955 0.000001000.00000 69 D23 0.01464 -0.08866 0.000001000.00000 70 D24 -0.17214 -0.08370 0.000001000.00000 71 D25 -0.17080 -0.08282 0.000001000.00000 72 D26 0.01330 -0.08955 0.000001000.00000 73 D27 -0.17214 -0.08370 0.000001000.00000 74 D28 0.01464 -0.08866 0.000001000.00000 75 D29 -0.17080 -0.08282 0.000001000.00000 76 D30 0.05566 -0.09722 0.000001000.00000 77 D31 0.05427 -0.09632 0.000001000.00000 78 D32 0.00010 0.20357 0.000001000.00000 79 D33 0.00249 0.21097 0.000001000.00000 80 D34 0.00776 0.20790 0.000001000.00000 81 D35 -0.01715 0.20775 0.000001000.00000 82 D36 -0.01477 0.21516 0.000001000.00000 83 D37 -0.00949 0.21209 0.000001000.00000 84 D38 0.00833 0.21086 0.000001000.00000 85 D39 0.01072 0.21826 0.000001000.00000 86 D40 0.01600 0.21520 0.000001000.00000 87 D41 -0.05546 -0.09724 0.000001000.00000 88 D42 -0.05411 -0.09636 0.000001000.00000 RFO step: Lambda0=5.834503326D-03 Lambda=-4.44990752D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082532 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61027 -0.00002 0.00000 0.00023 0.00023 2.61050 R2 2.02932 0.00001 0.00000 0.00006 0.00006 2.02938 R3 2.02994 0.00000 0.00000 0.00005 0.00005 2.02999 R4 2.61027 -0.00002 0.00000 0.00023 0.00023 2.61050 R5 2.03416 -0.00009 0.00000 -0.00001 -0.00001 2.03415 R6 4.04797 0.00009 0.00000 -0.00120 -0.00120 4.04677 R7 2.02932 0.00001 0.00000 0.00006 0.00006 2.02938 R8 2.02994 0.00000 0.00000 0.00005 0.00005 2.02999 R9 2.61023 -0.00001 0.00000 0.00026 0.00026 2.61049 R10 2.02994 0.00000 0.00000 0.00005 0.00006 2.02999 R11 2.02932 0.00001 0.00000 0.00006 0.00006 2.02938 R12 2.61023 -0.00001 0.00000 0.00026 0.00026 2.61049 R13 2.03417 -0.00009 0.00000 -0.00002 -0.00002 2.03415 R14 2.02994 0.00000 0.00000 0.00005 0.00006 2.02999 R15 2.02932 0.00001 0.00000 0.00006 0.00006 2.02938 R16 4.04797 0.00009 0.00000 -0.00120 -0.00120 4.04677 A1 2.08911 -0.00004 0.00000 -0.00048 -0.00048 2.08863 A2 2.07469 -0.00001 0.00000 -0.00016 -0.00016 2.07453 A3 2.00255 -0.00001 0.00000 -0.00060 -0.00060 2.00194 A4 2.12312 0.00015 0.00000 0.00054 0.00054 2.12366 A5 2.05070 -0.00009 0.00000 -0.00080 -0.00080 2.04991 A6 2.05070 -0.00009 0.00000 -0.00080 -0.00080 2.04991 A7 1.80292 0.00002 0.00000 0.00085 0.00085 1.80377 A8 2.08911 -0.00004 0.00000 -0.00048 -0.00048 2.08863 A9 2.07469 -0.00001 0.00000 -0.00016 -0.00016 2.07453 A10 1.76221 0.00010 0.00000 0.00129 0.00129 1.76351 A11 1.59414 0.00002 0.00000 0.00027 0.00027 1.59441 A12 2.00255 -0.00001 0.00000 -0.00060 -0.00060 2.00194 A13 1.80279 0.00002 0.00000 0.00092 0.00092 1.80371 A14 1.59433 0.00001 0.00000 0.00009 0.00009 1.59442 A15 1.76204 0.00011 0.00000 0.00144 0.00144 1.76348 A16 2.07479 -0.00001 0.00000 -0.00022 -0.00023 2.07456 A17 2.08915 -0.00005 0.00000 -0.00049 -0.00049 2.08866 A18 2.00247 -0.00001 0.00000 -0.00055 -0.00055 2.00192 A19 2.12319 0.00015 0.00000 0.00056 0.00056 2.12374 A20 2.05064 -0.00008 0.00000 -0.00063 -0.00063 2.05001 A21 2.05064 -0.00008 0.00000 -0.00063 -0.00063 2.05001 A22 2.07479 -0.00001 0.00000 -0.00023 -0.00023 2.07456 A23 2.08915 -0.00005 0.00000 -0.00049 -0.00049 2.08866 A24 2.00247 -0.00001 0.00000 -0.00055 -0.00055 2.00192 A25 1.80292 0.00002 0.00000 0.00085 0.00085 1.80377 A26 1.76221 0.00010 0.00000 0.00129 0.00129 1.76351 A27 1.59414 0.00002 0.00000 0.00027 0.00027 1.59441 A28 1.80279 0.00002 0.00000 0.00092 0.00092 1.80371 A29 1.59433 0.00001 0.00000 0.00009 0.00009 1.59442 A30 1.76204 0.00011 0.00000 0.00144 0.00144 1.76348 D1 3.07258 0.00000 0.00000 -0.00007 -0.00008 3.07251 D2 0.30138 0.00009 0.00000 0.00329 0.00329 0.30467 D3 -0.59552 -0.00014 0.00000 -0.00283 -0.00283 -0.59835 D4 2.91646 -0.00005 0.00000 0.00054 0.00054 2.91700 D5 -1.13366 0.00011 0.00000 0.00206 0.00206 -1.13161 D6 -3.07258 0.00000 0.00000 0.00007 0.00008 -3.07251 D7 0.59552 0.00014 0.00000 0.00283 0.00283 0.59835 D8 1.63754 0.00003 0.00000 -0.00131 -0.00131 1.63623 D9 -0.30138 -0.00009 0.00000 -0.00329 -0.00329 -0.30467 D10 -2.91646 0.00005 0.00000 -0.00054 -0.00054 -2.91700 D11 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00004 D12 2.09659 -0.00001 0.00000 0.00000 -0.00001 2.09658 D13 -2.17038 0.00000 0.00000 -0.00038 -0.00038 -2.17076 D14 2.17042 0.00000 0.00000 0.00040 0.00040 2.17083 D15 -2.01615 0.00000 0.00000 0.00035 0.00034 -2.01581 D16 0.00006 0.00000 0.00000 -0.00002 -0.00003 0.00004 D17 -2.09649 0.00000 0.00000 0.00000 0.00000 -2.09649 D18 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D19 2.01633 0.00000 0.00000 -0.00043 -0.00043 2.01590 D20 1.13387 -0.00012 0.00000 -0.00225 -0.00225 1.13162 D21 -1.63714 -0.00004 0.00000 0.00000 0.00000 -1.63714 D22 -0.59550 -0.00014 0.00000 -0.00283 -0.00283 -0.59833 D23 2.91669 -0.00005 0.00000 -0.00058 -0.00058 2.91611 D24 3.07250 0.00000 0.00000 -0.00004 -0.00004 3.07246 D25 0.30150 0.00009 0.00000 0.00220 0.00221 0.30370 D26 0.59550 0.00014 0.00000 0.00283 0.00283 0.59833 D27 -3.07250 0.00000 0.00000 0.00004 0.00004 -3.07246 D28 -2.91669 0.00005 0.00000 0.00058 0.00058 -2.91611 D29 -0.30150 -0.00009 0.00000 -0.00221 -0.00221 -0.30370 D30 1.13366 -0.00011 0.00000 -0.00206 -0.00206 1.13161 D31 -1.63754 -0.00003 0.00000 0.00131 0.00131 -1.63623 D32 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D33 -2.09659 0.00001 0.00000 0.00001 0.00001 -2.09658 D34 2.17038 0.00000 0.00000 0.00038 0.00038 2.17076 D35 -2.17042 0.00000 0.00000 -0.00040 -0.00040 -2.17083 D36 2.01615 0.00000 0.00000 -0.00034 -0.00034 2.01581 D37 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D38 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 D39 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D40 -2.01633 0.00000 0.00000 0.00043 0.00043 -2.01590 D41 -1.13387 0.00012 0.00000 0.00225 0.00225 -1.13162 D42 1.63714 0.00004 0.00000 0.00000 0.00000 1.63714 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002459 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-2.225039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469115 -2.478703 1.194999 2 6 0 -0.281807 -1.200189 1.683501 3 6 0 -0.566722 -0.083576 0.921717 4 6 0 0.841796 -0.209635 -0.686396 5 6 0 1.546177 -1.363827 -0.403570 6 6 0 0.939405 -2.604810 -0.413109 7 1 0 -0.177445 -3.323369 1.790594 8 1 0 0.401703 -1.078475 2.506115 9 1 0 2.460777 -1.262823 0.154997 10 1 0 0.153252 -2.792220 -1.120783 11 1 0 1.501638 -3.473680 -0.126364 12 1 0 -1.288644 -2.663065 0.525418 13 1 0 -0.349314 0.894026 1.309394 14 1 0 -1.392241 -0.120964 0.235367 15 1 0 0.049648 -0.249949 -1.410853 16 1 0 1.329767 0.743745 -0.607568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381418 0.000000 3 C 2.412642 1.381418 0.000000 4 C 3.225958 2.803586 2.141458 0.000000 5 C 2.803528 2.779239 2.803528 1.381413 0.000000 6 C 2.141458 2.803586 3.225958 2.412692 1.381413 7 H 1.073902 2.128439 3.376795 4.107271 3.409550 8 H 2.106653 1.076427 2.106653 3.337768 3.139668 9 H 3.338298 3.140385 3.338298 2.106715 1.076426 10 H 2.418362 3.253897 3.467985 2.707865 2.120128 11 H 2.572906 3.409553 4.107237 3.376836 2.128452 12 H 1.074223 2.120114 2.707764 3.467937 3.253805 13 H 3.376795 2.128439 1.073902 2.572934 3.409550 14 H 2.707764 2.120114 1.074223 2.418353 3.253805 15 H 3.467985 3.253897 2.418362 1.074226 2.120128 16 H 4.107237 3.409553 2.572906 1.073901 2.128452 6 7 8 9 10 6 C 0.000000 7 H 2.572934 0.000000 8 H 3.337768 2.426300 0.000000 9 H 2.106715 3.725754 3.130739 0.000000 10 H 1.074226 2.977851 4.019084 3.048170 0.000000 11 H 1.073901 2.552771 3.725159 2.426315 1.808702 12 H 2.418353 1.808711 3.048173 4.019459 2.192196 13 H 4.107271 4.248237 2.426300 3.725754 4.443731 14 H 3.467937 3.761630 3.048173 4.019459 3.370949 15 H 2.707865 4.443731 4.019084 3.048170 2.560862 16 H 3.376836 4.956237 3.725159 2.426315 3.761732 11 12 13 14 15 11 H 0.000000 12 H 2.977850 0.000000 13 H 4.956237 3.761630 0.000000 14 H 4.443657 2.560691 1.808711 0.000000 15 H 3.761732 3.370949 2.977851 2.192196 0.000000 16 H 4.248268 4.443657 2.552771 2.977850 1.808702 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178488 -1.070738 1.206321 2 6 0 -0.414302 -1.389651 0.000000 3 6 0 0.178488 -1.070738 -1.206321 4 6 0 0.178488 1.070720 -1.206346 5 6 0 -0.414265 1.389588 0.000000 6 6 0 0.178488 1.070720 1.206346 7 1 0 -0.339786 -1.276422 2.124118 8 1 0 -1.476353 -1.564982 0.000000 9 1 0 -1.476177 1.565757 0.000000 10 1 0 1.249856 1.096092 1.280431 11 1 0 -0.339822 1.276349 2.124134 12 1 0 1.249858 -1.096103 1.280345 13 1 0 -0.339786 -1.276422 -2.124118 14 1 0 1.249858 -1.096103 -1.280345 15 1 0 1.249856 1.096092 -1.280431 16 1 0 -0.339822 1.276349 -2.124134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346734 3.7568053 2.3796596 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8118817082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602801619 A.U. after 13 cycles Convg = 0.3640D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122765 0.000041961 -0.000090151 2 6 -0.000009874 -0.000007453 -0.000061792 3 6 0.000126560 -0.000051160 -0.000079526 4 6 -0.000074906 -0.000038736 0.000157555 5 6 -0.000011928 -0.000009029 -0.000074877 6 6 -0.000079217 0.000067032 0.000145487 7 1 0.000005725 0.000009215 0.000019181 8 1 -0.000110068 -0.000001188 0.000028905 9 1 -0.000015417 -0.000008592 -0.000069792 10 1 0.000041882 -0.000009917 -0.000047317 11 1 0.000029717 0.000010135 -0.000007302 12 1 -0.000051290 -0.000005652 0.000057511 13 1 0.000006271 -0.000004175 0.000020709 14 1 -0.000052103 0.000014302 0.000055234 15 1 0.000041382 0.000002353 -0.000048717 16 1 0.000030501 -0.000009097 -0.000005108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157555 RMS 0.000058612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062276 RMS 0.000025971 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00583 0.01402 0.01666 0.01850 0.02046 Eigenvalues --- 0.04008 0.04066 0.05258 0.05357 0.05964 Eigenvalues --- 0.06276 0.06417 0.06591 0.06739 0.07293 Eigenvalues --- 0.07684 0.07874 0.08181 0.08280 0.08694 Eigenvalues --- 0.09555 0.09817 0.10275 0.14948 0.14971 Eigenvalues --- 0.15892 0.19247 0.20767 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34466 Eigenvalues --- 0.34507 0.34598 0.35358 0.38588 0.40607 Eigenvalues --- 0.42230 0.453181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00014 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00014 -0.01085 0.00936 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00447 -0.00447 -0.00882 0.01085 -0.00936 A10 A11 A12 A13 A14 1 -0.01021 0.01367 0.00120 0.00876 -0.01349 A15 A16 A17 A18 A19 1 0.01005 0.00943 -0.01090 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00441 -0.00441 -0.00943 0.01090 0.00118 A25 A26 A27 A28 A29 1 0.00882 0.01021 -0.01367 -0.00876 0.01349 A30 D1 D2 D3 D4 1 -0.01005 -0.08346 -0.08255 -0.08930 -0.08839 D5 D6 D7 D8 D9 1 -0.09721 -0.08346 -0.08930 -0.09630 -0.08255 D10 D11 D12 D13 D14 1 -0.08839 0.20362 0.21099 0.20791 0.20776 D15 D16 D17 D18 D19 1 0.21514 0.21205 0.21088 0.21825 0.21517 D20 D21 D22 D23 D24 1 -0.09724 -0.09634 -0.08953 -0.08864 -0.08374 D25 D26 D27 D28 D29 1 -0.08285 -0.08953 -0.08374 -0.08864 -0.08285 D30 D31 D32 D33 D34 1 -0.09721 -0.09630 0.20362 0.21099 0.20791 D35 D36 D37 D38 D39 1 0.20776 0.21514 0.21205 0.21088 0.21825 D40 D41 D42 1 0.21517 -0.09724 -0.09634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01402 3 R3 0.00302 0.00000 -0.00013 0.01666 4 R4 -0.05289 -0.00300 -0.00008 0.01850 5 R5 0.00000 0.00000 0.00005 0.02046 6 R6 0.58254 0.00014 0.00000 0.04008 7 R7 -0.00412 0.00000 0.00000 0.04066 8 R8 -0.00302 0.00000 0.00000 0.05258 9 R9 -0.05341 0.00302 0.00000 0.05357 10 R10 -0.00302 0.00000 0.00000 0.05964 11 R11 -0.00412 0.00000 0.00000 0.06276 12 R12 0.05341 -0.00302 0.00000 0.06417 13 R13 0.00000 0.00000 0.00000 0.06591 14 R14 0.00302 0.00000 0.00000 0.06739 15 R15 0.00412 0.00000 -0.00003 0.07293 16 R16 -0.58254 -0.00014 0.00003 0.07684 17 A1 -0.03689 -0.01085 0.00000 0.07874 18 A2 -0.00717 0.00936 0.00000 0.08181 19 A3 -0.02682 -0.00120 0.00000 0.08280 20 A4 0.00000 0.00000 0.00002 0.08694 21 A5 -0.00685 0.00447 0.00008 0.09555 22 A6 0.00685 -0.00447 0.00000 0.09817 23 A7 -0.11037 -0.00882 0.00002 0.10275 24 A8 0.03689 0.01085 0.00000 0.14948 25 A9 0.00717 -0.00936 0.00000 0.14971 26 A10 -0.03333 -0.01021 -0.00001 0.15892 27 A11 0.00888 0.01367 0.00000 0.19247 28 A12 0.02682 0.00120 0.00007 0.20767 29 A13 -0.10932 0.00876 0.00000 0.34435 30 A14 -0.00907 -0.01349 0.00000 0.34436 31 A15 -0.05194 0.01005 0.00000 0.34436 32 A16 0.02219 0.00943 0.00000 0.34440 33 A17 0.05230 -0.01090 0.00000 0.34440 34 A18 0.01325 -0.00118 0.00000 0.34440 35 A19 0.00000 0.00000 0.00001 0.34466 36 A20 0.00660 0.00441 0.00000 0.34507 37 A21 -0.00660 -0.00441 0.00000 0.34598 38 A22 -0.02219 -0.00943 -0.00008 0.35358 39 A23 -0.05230 0.01090 -0.00001 0.38588 40 A24 -0.01325 0.00118 0.00000 0.40607 41 A25 0.11037 0.00882 0.00000 0.42230 42 A26 0.03333 0.01021 -0.00012 0.45318 43 A27 -0.00888 -0.01367 0.000001000.00000 44 A28 0.10932 -0.00876 0.000001000.00000 45 A29 0.00907 0.01349 0.000001000.00000 46 A30 0.05194 -0.01005 0.000001000.00000 47 D1 0.15715 -0.08346 0.000001000.00000 48 D2 0.15575 -0.08255 0.000001000.00000 49 D3 0.00268 -0.08930 0.000001000.00000 50 D4 0.00128 -0.08839 0.000001000.00000 51 D5 0.05558 -0.09721 0.000001000.00000 52 D6 0.15715 -0.08346 0.000001000.00000 53 D7 0.00268 -0.08930 0.000001000.00000 54 D8 0.05419 -0.09630 0.000001000.00000 55 D9 0.15575 -0.08255 0.000001000.00000 56 D10 0.00128 -0.08839 0.000001000.00000 57 D11 0.00010 0.20362 0.000001000.00000 58 D12 0.00254 0.21099 0.000001000.00000 59 D13 0.00788 0.20791 0.000001000.00000 60 D14 -0.01727 0.20776 0.000001000.00000 61 D15 -0.01483 0.21514 0.000001000.00000 62 D16 -0.00949 0.21205 0.000001000.00000 63 D17 0.00828 0.21088 0.000001000.00000 64 D18 0.01073 0.21825 0.000001000.00000 65 D19 0.01607 0.21517 0.000001000.00000 66 D20 -0.05536 -0.09724 0.000001000.00000 67 D21 -0.05402 -0.09634 0.000001000.00000 68 D22 0.01331 -0.08953 0.000001000.00000 69 D23 0.01465 -0.08864 0.000001000.00000 70 D24 -0.17204 -0.08374 0.000001000.00000 71 D25 -0.17070 -0.08285 0.000001000.00000 72 D26 0.01331 -0.08953 0.000001000.00000 73 D27 -0.17204 -0.08374 0.000001000.00000 74 D28 0.01465 -0.08864 0.000001000.00000 75 D29 -0.17070 -0.08285 0.000001000.00000 76 D30 0.05558 -0.09721 0.000001000.00000 77 D31 0.05419 -0.09630 0.000001000.00000 78 D32 0.00010 0.20362 0.000001000.00000 79 D33 0.00254 0.21099 0.000001000.00000 80 D34 0.00788 0.20791 0.000001000.00000 81 D35 -0.01727 0.20776 0.000001000.00000 82 D36 -0.01483 0.21514 0.000001000.00000 83 D37 -0.00949 0.21205 0.000001000.00000 84 D38 0.00828 0.21088 0.000001000.00000 85 D39 0.01073 0.21825 0.000001000.00000 86 D40 0.01607 0.21517 0.000001000.00000 87 D41 -0.05536 -0.09724 0.000001000.00000 88 D42 -0.05402 -0.09634 0.000001000.00000 RFO step: Lambda0=5.832990448D-03 Lambda=-1.60857432D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064254 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 -0.00006 0.00000 0.00005 0.00005 2.61056 R2 2.02938 0.00000 0.00000 0.00006 0.00006 2.02944 R3 2.02999 0.00000 0.00000 0.00004 0.00004 2.03003 R4 2.61050 -0.00006 0.00000 0.00005 0.00005 2.61056 R5 2.03415 -0.00005 0.00000 -0.00010 -0.00010 2.03405 R6 4.04677 -0.00003 0.00000 -0.00283 -0.00283 4.04394 R7 2.02938 0.00000 0.00000 0.00006 0.00006 2.02944 R8 2.02999 0.00000 0.00000 0.00004 0.00004 2.03003 R9 2.61049 -0.00006 0.00000 0.00005 0.00005 2.61055 R10 2.02999 0.00000 0.00000 0.00003 0.00003 2.03003 R11 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R12 2.61049 -0.00006 0.00000 0.00005 0.00005 2.61055 R13 2.03415 -0.00005 0.00000 -0.00011 -0.00011 2.03404 R14 2.02999 0.00000 0.00000 0.00003 0.00003 2.03003 R15 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R16 4.04677 -0.00003 0.00000 -0.00283 -0.00283 4.04394 A1 2.08863 -0.00002 0.00000 -0.00044 -0.00044 2.08819 A2 2.07453 -0.00001 0.00000 -0.00019 -0.00019 2.07434 A3 2.00194 0.00000 0.00000 -0.00032 -0.00032 2.00163 A4 2.12366 0.00004 0.00000 0.00007 0.00007 2.12373 A5 2.04991 -0.00002 0.00000 -0.00004 -0.00004 2.04987 A6 2.04991 -0.00002 0.00000 -0.00004 -0.00004 2.04987 A7 1.80377 0.00000 0.00000 0.00063 0.00063 1.80440 A8 2.08863 -0.00002 0.00000 -0.00044 -0.00044 2.08819 A9 2.07453 -0.00001 0.00000 -0.00019 -0.00019 2.07434 A10 1.76351 0.00002 0.00000 0.00051 0.00051 1.76401 A11 1.59441 0.00003 0.00000 0.00072 0.00072 1.59513 A12 2.00194 0.00000 0.00000 -0.00032 -0.00032 2.00163 A13 1.80371 0.00001 0.00000 0.00070 0.00070 1.80441 A14 1.59442 0.00002 0.00000 0.00063 0.00063 1.59505 A15 1.76348 0.00003 0.00000 0.00056 0.00056 1.76404 A16 2.07456 -0.00001 0.00000 -0.00019 -0.00019 2.07437 A17 2.08866 -0.00002 0.00000 -0.00048 -0.00048 2.08818 A18 2.00192 0.00000 0.00000 -0.00029 -0.00029 2.00163 A19 2.12374 0.00003 0.00000 0.00003 0.00003 2.12377 A20 2.05001 -0.00002 0.00000 -0.00010 -0.00010 2.04991 A21 2.05001 -0.00002 0.00000 -0.00010 -0.00010 2.04991 A22 2.07456 -0.00001 0.00000 -0.00019 -0.00019 2.07437 A23 2.08866 -0.00002 0.00000 -0.00048 -0.00048 2.08818 A24 2.00192 0.00000 0.00000 -0.00029 -0.00029 2.00163 A25 1.80377 0.00000 0.00000 0.00063 0.00063 1.80440 A26 1.76351 0.00002 0.00000 0.00051 0.00051 1.76401 A27 1.59441 0.00003 0.00000 0.00072 0.00072 1.59513 A28 1.80371 0.00001 0.00000 0.00070 0.00070 1.80441 A29 1.59442 0.00002 0.00000 0.00063 0.00063 1.59505 A30 1.76348 0.00003 0.00000 0.00056 0.00056 1.76404 D1 3.07251 0.00000 0.00000 -0.00051 -0.00051 3.07200 D2 0.30467 -0.00001 0.00000 -0.00047 -0.00047 0.30420 D3 -0.59835 -0.00005 0.00000 -0.00255 -0.00255 -0.60090 D4 2.91700 -0.00006 0.00000 -0.00251 -0.00251 2.91449 D5 -1.13161 0.00002 0.00000 0.00138 0.00138 -1.13023 D6 -3.07251 0.00000 0.00000 0.00051 0.00051 -3.07200 D7 0.59835 0.00005 0.00000 0.00255 0.00255 0.60090 D8 1.63623 0.00003 0.00000 0.00134 0.00134 1.63757 D9 -0.30467 0.00001 0.00000 0.00047 0.00047 -0.30420 D10 -2.91700 0.00006 0.00000 0.00251 0.00251 -2.91449 D11 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D12 2.09658 0.00000 0.00000 0.00010 0.00010 2.09669 D13 -2.17076 0.00001 0.00000 0.00002 0.00002 -2.17074 D14 2.17083 -0.00001 0.00000 -0.00002 -0.00002 2.17081 D15 -2.01581 -0.00001 0.00000 0.00009 0.00009 -2.01572 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -2.09649 0.00000 0.00000 -0.00011 -0.00011 -2.09661 D18 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D19 2.01590 0.00001 0.00000 -0.00010 -0.00010 2.01580 D20 1.13162 -0.00003 0.00000 -0.00146 -0.00146 1.13015 D21 -1.63714 -0.00002 0.00000 -0.00090 -0.00090 -1.63804 D22 -0.59833 -0.00005 0.00000 -0.00257 -0.00257 -0.60089 D23 2.91611 -0.00004 0.00000 -0.00200 -0.00200 2.91410 D24 3.07246 0.00000 0.00000 -0.00050 -0.00050 3.07196 D25 0.30370 0.00001 0.00000 0.00007 0.00007 0.30377 D26 0.59833 0.00005 0.00000 0.00257 0.00257 0.60089 D27 -3.07246 0.00000 0.00000 0.00050 0.00050 -3.07196 D28 -2.91611 0.00004 0.00000 0.00200 0.00200 -2.91410 D29 -0.30370 -0.00001 0.00000 -0.00007 -0.00007 -0.30377 D30 1.13161 -0.00002 0.00000 -0.00138 -0.00138 1.13023 D31 -1.63623 -0.00003 0.00000 -0.00134 -0.00134 -1.63757 D32 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D33 -2.09658 0.00000 0.00000 -0.00010 -0.00010 -2.09669 D34 2.17076 -0.00001 0.00000 -0.00002 -0.00002 2.17074 D35 -2.17083 0.00001 0.00000 0.00002 0.00002 -2.17081 D36 2.01581 0.00001 0.00000 -0.00009 -0.00009 2.01572 D37 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D38 2.09649 0.00000 0.00000 0.00011 0.00011 2.09661 D39 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D40 -2.01590 -0.00001 0.00000 0.00010 0.00010 -2.01580 D41 -1.13162 0.00003 0.00000 0.00146 0.00146 -1.13015 D42 1.63714 0.00002 0.00000 0.00090 0.00090 1.63804 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003023 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-8.042466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468546 -2.478787 1.194484 2 6 0 -0.282181 -1.200227 1.683306 3 6 0 -0.566158 -0.083565 0.921191 4 6 0 0.841368 -0.209551 -0.685804 5 6 0 1.545987 -1.363885 -0.404014 6 6 0 0.938980 -2.604793 -0.412509 7 1 0 -0.177009 -3.323140 1.790643 8 1 0 0.400103 -1.078455 2.506860 9 1 0 2.461151 -1.262974 0.153537 10 1 0 0.153312 -2.792719 -1.120611 11 1 0 1.501822 -3.473405 -0.126061 12 1 0 -1.288543 -2.663594 0.525567 13 1 0 -0.348862 0.893850 1.309489 14 1 0 -1.392185 -0.120410 0.235392 15 1 0 0.049666 -0.249422 -1.410798 16 1 0 1.329970 0.743560 -0.607213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381447 0.000000 4 C 3.225025 2.802941 2.139961 0.000000 5 C 2.802953 2.779548 2.802953 1.381442 0.000000 6 C 2.139961 2.802941 3.225025 2.412758 1.381442 7 H 1.073933 2.128225 3.376718 4.106619 3.409387 8 H 2.106612 1.076374 2.106612 3.338085 3.141291 9 H 3.338397 3.141656 3.338397 2.106630 1.076370 10 H 2.417627 3.253864 3.467868 2.708364 2.120052 11 H 2.572052 3.409371 4.106615 3.376722 2.128211 12 H 1.074243 2.120040 2.708303 3.467890 3.253909 13 H 3.376718 2.128225 1.073933 2.572029 3.409387 14 H 2.708303 2.120040 1.074243 2.417706 3.253909 15 H 3.467868 3.253864 2.417627 1.074243 2.120052 16 H 4.106615 3.409371 2.572052 1.073932 2.128211 6 7 8 9 10 6 C 0.000000 7 H 2.572029 0.000000 8 H 3.338085 2.425826 0.000000 9 H 2.106630 3.726163 3.133704 0.000000 10 H 1.074243 2.977559 4.019720 3.047900 0.000000 11 H 1.073932 2.552413 3.725835 2.425797 1.808574 12 H 2.417706 1.808571 3.047903 4.019994 2.192149 13 H 4.106619 4.247828 2.425826 3.726163 4.443912 14 H 3.467890 3.762039 3.047903 4.019994 3.371726 15 H 2.708364 4.443912 4.019720 3.047900 2.561896 16 H 3.376722 4.955678 3.725835 2.425797 3.762097 11 12 13 14 15 11 H 0.000000 12 H 2.977675 0.000000 13 H 4.955678 3.762039 0.000000 14 H 4.443928 2.561782 1.808571 0.000000 15 H 3.762097 3.371726 2.977559 2.192149 0.000000 16 H 4.247803 4.443928 2.552413 2.977675 1.808574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178352 -1.069992 1.206369 2 6 0 -0.413941 -1.389770 0.000000 3 6 0 0.178352 -1.069992 -1.206369 4 6 0 0.178352 1.069969 -1.206379 5 6 0 -0.413893 1.389778 0.000000 6 6 0 0.178352 1.069969 1.206379 7 1 0 -0.340221 -1.276208 2.123914 8 1 0 -1.475687 -1.566623 0.000000 9 1 0 -1.475559 1.567080 0.000000 10 1 0 1.249687 1.096018 1.280948 11 1 0 -0.340251 1.276205 2.123902 12 1 0 1.249688 -1.096131 1.280891 13 1 0 -0.340221 -1.276208 -2.123914 14 1 0 1.249688 -1.096131 -1.280891 15 1 0 1.249687 1.096018 -1.280948 16 1 0 -0.340251 1.276205 -2.123902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349785 3.7588513 2.3802519 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8338038048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602802477 A.U. after 8 cycles Convg = 0.6533D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003621 -0.000000280 -0.000001565 2 6 0.000024598 -0.000000420 -0.000012467 3 6 -0.000003618 -0.000000371 -0.000001554 4 6 -0.000010356 -0.000000078 0.000002357 5 6 0.000009506 -0.000000084 -0.000004136 6 6 -0.000010350 -0.000000226 0.000002374 7 1 0.000005376 0.000004963 0.000004562 8 1 -0.000018998 0.000000700 0.000012921 9 1 0.000000835 -0.000000075 -0.000000958 10 1 0.000001385 -0.000001171 -0.000006828 11 1 0.000006787 0.000003590 0.000000315 12 1 -0.000007750 -0.000001930 0.000002892 13 1 0.000005715 -0.000003361 0.000005511 14 1 -0.000007906 0.000001902 0.000002455 15 1 0.000001349 -0.000000287 -0.000006929 16 1 0.000007050 -0.000002871 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024598 RMS 0.000006717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009151 RMS 0.000003335 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01400 0.01652 0.01794 0.02047 Eigenvalues --- 0.04007 0.04068 0.05261 0.05356 0.06031 Eigenvalues --- 0.06273 0.06420 0.06596 0.06741 0.07287 Eigenvalues --- 0.07712 0.07876 0.08182 0.08280 0.08696 Eigenvalues --- 0.09447 0.09823 0.10233 0.14946 0.14970 Eigenvalues --- 0.15903 0.19253 0.20877 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34468 Eigenvalues --- 0.34509 0.34598 0.35387 0.38587 0.40608 Eigenvalues --- 0.42228 0.456441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00014 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.00014 -0.01084 0.00935 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00447 -0.00447 -0.00881 0.01084 -0.00935 A10 A11 A12 A13 A14 1 -0.01020 0.01366 0.00119 0.00875 -0.01348 A15 A16 A17 A18 A19 1 0.01004 0.00941 -0.01089 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00442 -0.00442 -0.00941 0.01089 0.00118 A25 A26 A27 A28 A29 1 0.00881 0.01020 -0.01366 -0.00875 0.01348 A30 D1 D2 D3 D4 1 -0.01004 -0.08349 -0.08258 -0.08932 -0.08841 D5 D6 D7 D8 D9 1 -0.09722 -0.08349 -0.08932 -0.09631 -0.08258 D10 D11 D12 D13 D14 1 -0.08841 0.20363 0.21099 0.20790 0.20776 D15 D16 D17 D18 D19 1 0.21511 0.21203 0.21087 0.21823 0.21515 D20 D21 D22 D23 D24 1 -0.09725 -0.09635 -0.08955 -0.08866 -0.08378 D25 D26 D27 D28 D29 1 -0.08289 -0.08955 -0.08378 -0.08866 -0.08289 D30 D31 D32 D33 D34 1 -0.09722 -0.09631 0.20363 0.21099 0.20790 D35 D36 D37 D38 D39 1 0.20776 0.21511 0.21203 0.21087 0.21823 D40 D41 D42 1 0.21515 -0.09725 -0.09635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05288 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01400 3 R3 0.00302 0.00000 -0.00001 0.01652 4 R4 -0.05288 -0.00300 -0.00001 0.01794 5 R5 0.00000 0.00000 0.00001 0.02047 6 R6 0.58257 0.00014 0.00000 0.04007 7 R7 -0.00412 0.00000 0.00000 0.04068 8 R8 -0.00302 0.00000 0.00000 0.05261 9 R9 -0.05340 0.00301 0.00000 0.05356 10 R10 -0.00302 0.00000 -0.00001 0.06031 11 R11 -0.00412 0.00000 0.00000 0.06273 12 R12 0.05340 -0.00301 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00302 0.00000 0.00000 0.06741 15 R15 0.00412 0.00000 0.00001 0.07287 16 R16 -0.58257 -0.00014 0.00000 0.07712 17 A1 -0.03700 -0.01084 0.00000 0.07876 18 A2 -0.00728 0.00935 0.00000 0.08182 19 A3 -0.02688 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.00684 0.00447 0.00002 0.09447 22 A6 0.00684 -0.00447 0.00000 0.09823 23 A7 -0.11037 -0.00881 0.00001 0.10233 24 A8 0.03700 0.01084 0.00000 0.14946 25 A9 0.00728 -0.00935 0.00000 0.14970 26 A10 -0.03338 -0.01020 0.00000 0.15903 27 A11 0.00890 0.01366 0.00000 0.19253 28 A12 0.02688 0.00119 0.00000 0.20877 29 A13 -0.10933 0.00875 0.00000 0.34435 30 A14 -0.00906 -0.01348 0.00000 0.34436 31 A15 -0.05200 0.01004 0.00000 0.34436 32 A16 0.02232 0.00941 0.00000 0.34440 33 A17 0.05244 -0.01089 0.00000 0.34440 34 A18 0.01335 -0.00118 0.00000 0.34440 35 A19 0.00000 0.00000 0.00001 0.34468 36 A20 0.00657 0.00442 0.00000 0.34509 37 A21 -0.00657 -0.00442 0.00000 0.34598 38 A22 -0.02232 -0.00941 0.00000 0.35387 39 A23 -0.05244 0.01089 0.00000 0.38587 40 A24 -0.01335 0.00118 0.00000 0.40608 41 A25 0.11037 0.00881 0.00000 0.42228 42 A26 0.03338 0.01020 0.00000 0.45644 43 A27 -0.00890 -0.01366 0.000001000.00000 44 A28 0.10933 -0.00875 0.000001000.00000 45 A29 0.00906 0.01348 0.000001000.00000 46 A30 0.05200 -0.01004 0.000001000.00000 47 D1 0.15709 -0.08349 0.000001000.00000 48 D2 0.15570 -0.08258 0.000001000.00000 49 D3 0.00269 -0.08932 0.000001000.00000 50 D4 0.00129 -0.08841 0.000001000.00000 51 D5 0.05555 -0.09722 0.000001000.00000 52 D6 0.15709 -0.08349 0.000001000.00000 53 D7 0.00269 -0.08932 0.000001000.00000 54 D8 0.05415 -0.09631 0.000001000.00000 55 D9 0.15570 -0.08258 0.000001000.00000 56 D10 0.00129 -0.08841 0.000001000.00000 57 D11 0.00009 0.20363 0.000001000.00000 58 D12 0.00255 0.21099 0.000001000.00000 59 D13 0.00792 0.20790 0.000001000.00000 60 D14 -0.01732 0.20776 0.000001000.00000 61 D15 -0.01487 0.21511 0.000001000.00000 62 D16 -0.00949 0.21203 0.000001000.00000 63 D17 0.00828 0.21087 0.000001000.00000 64 D18 0.01074 0.21823 0.000001000.00000 65 D19 0.01611 0.21515 0.000001000.00000 66 D20 -0.05533 -0.09725 0.000001000.00000 67 D21 -0.05399 -0.09635 0.000001000.00000 68 D22 0.01330 -0.08955 0.000001000.00000 69 D23 0.01464 -0.08866 0.000001000.00000 70 D24 -0.17198 -0.08378 0.000001000.00000 71 D25 -0.17064 -0.08289 0.000001000.00000 72 D26 0.01330 -0.08955 0.000001000.00000 73 D27 -0.17198 -0.08378 0.000001000.00000 74 D28 0.01464 -0.08866 0.000001000.00000 75 D29 -0.17064 -0.08289 0.000001000.00000 76 D30 0.05555 -0.09722 0.000001000.00000 77 D31 0.05415 -0.09631 0.000001000.00000 78 D32 0.00009 0.20363 0.000001000.00000 79 D33 0.00255 0.21099 0.000001000.00000 80 D34 0.00792 0.20790 0.000001000.00000 81 D35 -0.01732 0.20776 0.000001000.00000 82 D36 -0.01487 0.21511 0.000001000.00000 83 D37 -0.00949 0.21203 0.000001000.00000 84 D38 0.00828 0.21087 0.000001000.00000 85 D39 0.01074 0.21823 0.000001000.00000 86 D40 0.01611 0.21515 0.000001000.00000 87 D41 -0.05533 -0.09725 0.000001000.00000 88 D42 -0.05399 -0.09635 0.000001000.00000 RFO step: Lambda0=5.833524446D-03 Lambda=-2.37692899D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009557 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 0.00000 0.00000 2.61056 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R4 2.61056 0.00000 0.00000 0.00000 0.00000 2.61056 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R6 4.04394 0.00001 0.00000 0.00002 0.00002 4.04396 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R9 2.61055 0.00000 0.00000 0.00001 0.00001 2.61056 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61055 0.00000 0.00000 0.00001 0.00001 2.61056 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04394 0.00001 0.00000 0.00002 0.00002 4.04396 A1 2.08819 -0.00001 0.00000 -0.00008 -0.00008 2.08812 A2 2.07434 0.00000 0.00000 0.00003 0.00003 2.07438 A3 2.00163 0.00000 0.00000 0.00001 0.00001 2.00164 A4 2.12373 0.00000 0.00000 0.00005 0.00005 2.12377 A5 2.04987 0.00000 0.00000 0.00003 0.00003 2.04989 A6 2.04987 0.00000 0.00000 0.00003 0.00003 2.04989 A7 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A8 2.08819 -0.00001 0.00000 -0.00008 -0.00008 2.08812 A9 2.07434 0.00000 0.00000 0.00003 0.00003 2.07438 A10 1.76401 0.00000 0.00000 0.00003 0.00003 1.76404 A11 1.59513 0.00000 0.00000 0.00002 0.00002 1.59515 A12 2.00163 0.00000 0.00000 0.00001 0.00001 2.00164 A13 1.80441 0.00000 0.00000 0.00002 0.00002 1.80444 A14 1.59505 0.00000 0.00000 0.00004 0.00004 1.59509 A15 1.76404 0.00000 0.00000 0.00003 0.00003 1.76407 A16 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A17 2.08818 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A18 2.00163 0.00000 0.00000 0.00001 0.00001 2.00164 A19 2.12377 0.00000 0.00000 0.00002 0.00002 2.12379 A20 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 A21 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 A22 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A23 2.08818 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A24 2.00163 0.00000 0.00000 0.00001 0.00001 2.00164 A25 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A26 1.76401 0.00000 0.00000 0.00003 0.00003 1.76404 A27 1.59513 0.00000 0.00000 0.00002 0.00002 1.59515 A28 1.80441 0.00000 0.00000 0.00002 0.00002 1.80444 A29 1.59505 0.00000 0.00000 0.00004 0.00004 1.59509 A30 1.76404 0.00000 0.00000 0.00003 0.00003 1.76407 D1 3.07200 0.00000 0.00000 -0.00005 -0.00005 3.07195 D2 0.30420 -0.00001 0.00000 -0.00035 -0.00035 0.30385 D3 -0.60090 0.00000 0.00000 -0.00010 -0.00010 -0.60100 D4 2.91449 -0.00001 0.00000 -0.00041 -0.00041 2.91408 D5 -1.13023 0.00000 0.00000 0.00006 0.00006 -1.13017 D6 -3.07200 0.00000 0.00000 0.00005 0.00005 -3.07195 D7 0.60090 0.00000 0.00000 0.00010 0.00010 0.60100 D8 1.63757 0.00001 0.00000 0.00036 0.00036 1.63793 D9 -0.30420 0.00001 0.00000 0.00035 0.00035 -0.30385 D10 -2.91449 0.00001 0.00000 0.00041 0.00041 -2.91408 D11 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 2.09669 0.00000 0.00000 0.00002 0.00002 2.09671 D13 -2.17074 0.00000 0.00000 0.00005 0.00005 -2.17069 D14 2.17081 -0.00001 0.00000 -0.00008 -0.00008 2.17073 D15 -2.01572 0.00000 0.00000 -0.00004 -0.00004 -2.01576 D16 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D17 -2.09661 0.00000 0.00000 -0.00006 -0.00006 -2.09666 D18 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D19 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D20 1.13015 0.00000 0.00000 -0.00005 -0.00005 1.13010 D21 -1.63804 0.00000 0.00000 -0.00004 -0.00004 -1.63808 D22 -0.60089 0.00000 0.00000 -0.00012 -0.00012 -0.60102 D23 2.91410 0.00000 0.00000 -0.00011 -0.00011 2.91399 D24 3.07196 0.00000 0.00000 -0.00003 -0.00003 3.07193 D25 0.30377 0.00000 0.00000 -0.00002 -0.00002 0.30375 D26 0.60089 0.00000 0.00000 0.00012 0.00012 0.60102 D27 -3.07196 0.00000 0.00000 0.00003 0.00003 -3.07193 D28 -2.91410 0.00000 0.00000 0.00011 0.00011 -2.91399 D29 -0.30377 0.00000 0.00000 0.00002 0.00002 -0.30375 D30 1.13023 0.00000 0.00000 -0.00006 -0.00006 1.13017 D31 -1.63757 -0.00001 0.00000 -0.00036 -0.00036 -1.63793 D32 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D33 -2.09669 0.00000 0.00000 -0.00002 -0.00002 -2.09671 D34 2.17074 0.00000 0.00000 -0.00005 -0.00005 2.17069 D35 -2.17081 0.00001 0.00000 0.00008 0.00008 -2.17073 D36 2.01572 0.00000 0.00000 0.00004 0.00004 2.01576 D37 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D38 2.09661 0.00000 0.00000 0.00006 0.00006 2.09666 D39 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D40 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D41 -1.13015 0.00000 0.00000 0.00005 0.00005 -1.13010 D42 1.63804 0.00000 0.00000 0.00004 0.00004 1.63808 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.188476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5041 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5481 3.3615 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5041 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.3615 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6446 121.8681 115.8193 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8511 121.6487 116.1284 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6847 116.4826 106.6471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6806 125.2888 125.2888 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4487 118.9704 115.7362 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4487 115.7362 118.9704 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3845 100.0 61.0465 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6446 115.8193 121.8681 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8511 116.1284 121.6487 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0704 108.1894 98.0353 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3943 109.6059 111.9464 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6847 106.6471 116.4826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3854 100.0 61.0465 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3895 116.0092 111.9464 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.072 114.4381 98.0353 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8527 109.743 121.6487 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6438 109.7838 121.8681 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6851 106.6471 116.4826 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.683 125.2888 125.2888 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4512 115.7362 118.9704 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4512 118.9704 115.7362 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8527 121.6487 109.743 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6438 121.8681 109.7838 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6851 116.4826 106.6471 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3845 61.0465 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0704 98.0353 108.1894 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3943 111.9464 109.6059 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3854 61.0465 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3895 111.9464 116.0092 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.072 98.0353 114.4381 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0125 179.5708 -125.5415 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4295 0.3872 55.2513 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4289 -0.7134 0.743 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9881 -179.897 -178.4641 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7574 -118.5178 -98.5361 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0125 125.5415 -179.5708 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4289 -0.743 0.7134 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8256 60.6893 80.6475 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4295 -55.2513 -0.3872 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9881 178.4641 179.897 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0021 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1313 117.8853 115.0611 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3742 -117.235 -122.0907 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3783 121.5641 122.0907 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4924 -120.5506 -122.8482 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.002 4.3291 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1267 -122.5141 -115.0611 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0025 -4.6289 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.497 120.2508 122.8482 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.753 118.5178 98.5361 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8525 -60.6893 -80.6475 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4287 -3.9193 -0.7134 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9658 176.8736 -179.897 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0102 -120.8271 179.5708 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4046 59.9657 0.3872 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4287 0.7134 3.9193 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0102 -179.5708 120.8271 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9658 179.897 -176.8736 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4046 -0.3872 -59.9657 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7574 98.5361 118.5178 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8256 -80.6475 -60.6893 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0021 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1313 -115.0611 -117.8853 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3742 122.0907 117.235 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3783 -122.0907 -121.5641 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4924 122.8482 120.5506 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.002 0.0 -4.3291 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1267 115.0611 122.5141 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0025 0.0 4.6289 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.497 -122.8482 -120.2508 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.753 -98.5361 -118.5178 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8525 80.6475 60.6893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468546 -2.478787 1.194484 2 6 0 -0.282181 -1.200227 1.683306 3 6 0 -0.566158 -0.083565 0.921191 4 6 0 0.841368 -0.209551 -0.685804 5 6 0 1.545987 -1.363885 -0.404014 6 6 0 0.938980 -2.604793 -0.412509 7 1 0 -0.177009 -3.323140 1.790643 8 1 0 0.400103 -1.078455 2.506860 9 1 0 2.461151 -1.262974 0.153537 10 1 0 0.153312 -2.792719 -1.120611 11 1 0 1.501822 -3.473405 -0.126061 12 1 0 -1.288543 -2.663594 0.525567 13 1 0 -0.348862 0.893850 1.309489 14 1 0 -1.392185 -0.120410 0.235392 15 1 0 0.049666 -0.249422 -1.410798 16 1 0 1.329970 0.743560 -0.607213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381447 0.000000 4 C 3.225025 2.802941 2.139961 0.000000 5 C 2.802953 2.779548 2.802953 1.381442 0.000000 6 C 2.139961 2.802941 3.225025 2.412758 1.381442 7 H 1.073933 2.128225 3.376718 4.106619 3.409387 8 H 2.106612 1.076374 2.106612 3.338085 3.141291 9 H 3.338397 3.141656 3.338397 2.106630 1.076370 10 H 2.417627 3.253864 3.467868 2.708364 2.120052 11 H 2.572052 3.409371 4.106615 3.376722 2.128211 12 H 1.074243 2.120040 2.708303 3.467890 3.253909 13 H 3.376718 2.128225 1.073933 2.572029 3.409387 14 H 2.708303 2.120040 1.074243 2.417706 3.253909 15 H 3.467868 3.253864 2.417627 1.074243 2.120052 16 H 4.106615 3.409371 2.572052 1.073932 2.128211 6 7 8 9 10 6 C 0.000000 7 H 2.572029 0.000000 8 H 3.338085 2.425826 0.000000 9 H 2.106630 3.726163 3.133704 0.000000 10 H 1.074243 2.977559 4.019720 3.047900 0.000000 11 H 1.073932 2.552413 3.725835 2.425797 1.808574 12 H 2.417706 1.808571 3.047903 4.019994 2.192149 13 H 4.106619 4.247828 2.425826 3.726163 4.443912 14 H 3.467890 3.762039 3.047903 4.019994 3.371726 15 H 2.708364 4.443912 4.019720 3.047900 2.561896 16 H 3.376722 4.955678 3.725835 2.425797 3.762097 11 12 13 14 15 11 H 0.000000 12 H 2.977675 0.000000 13 H 4.955678 3.762039 0.000000 14 H 4.443928 2.561782 1.808571 0.000000 15 H 3.762097 3.371726 2.977559 2.192149 0.000000 16 H 4.247803 4.443928 2.552413 2.977675 1.808574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178352 -1.069992 1.206369 2 6 0 -0.413941 -1.389770 0.000000 3 6 0 0.178352 -1.069992 -1.206369 4 6 0 0.178352 1.069969 -1.206379 5 6 0 -0.413893 1.389778 0.000000 6 6 0 0.178352 1.069969 1.206379 7 1 0 -0.340221 -1.276208 2.123914 8 1 0 -1.475687 -1.566623 0.000000 9 1 0 -1.475559 1.567080 0.000000 10 1 0 1.249687 1.096018 1.280948 11 1 0 -0.340251 1.276205 2.123902 12 1 0 1.249688 -1.096131 1.280891 13 1 0 -0.340221 -1.276208 -2.123914 14 1 0 1.249688 -1.096131 -1.280891 15 1 0 1.249687 1.096018 -1.280948 16 1 0 -0.340251 1.276205 -2.123902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349785 3.7588513 2.3802519 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52287 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26438 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12985 1.16180 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31744 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37361 1.40833 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47397 1.61231 1.78587 Alpha virt. eigenvalues -- 1.84852 1.86659 1.97390 2.11066 2.63471 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342148 0.439238 -0.105816 -0.020012 -0.032995 0.081168 2 C 0.439238 5.281954 0.439238 -0.032996 -0.086040 -0.032996 3 C -0.105816 0.439238 5.342148 0.081168 -0.032995 -0.020012 4 C -0.020012 -0.032996 0.081168 5.342134 0.439233 -0.105808 5 C -0.032995 -0.086040 -0.032995 0.439233 5.281980 0.439233 6 C 0.081168 -0.032996 -0.020012 -0.105808 0.439233 5.342134 7 H 0.392459 -0.044217 0.003247 0.000120 0.000416 -0.009495 8 H -0.043476 0.407752 -0.043476 0.000475 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407754 -0.043467 10 H -0.016287 -0.000075 0.000333 0.000910 -0.054307 0.395190 11 H -0.009493 0.000417 0.000120 0.003246 -0.044220 0.392459 12 H 0.395184 -0.054308 0.000908 0.000333 -0.000074 -0.016283 13 H 0.003247 -0.044217 0.392459 -0.009495 0.000416 0.000120 14 H 0.000908 -0.054308 0.395184 -0.016283 -0.000074 0.000333 15 H 0.000333 -0.000075 -0.016287 0.395190 -0.054307 0.000910 16 H 0.000120 0.000417 -0.009493 0.392459 -0.044220 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043476 0.000474 -0.016287 -0.009493 0.395184 2 C -0.044217 0.407752 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003247 -0.043476 0.000474 0.000333 0.000120 0.000908 4 C 0.000120 0.000475 -0.043467 0.000910 0.003246 0.000333 5 C 0.000416 -0.000292 0.407754 -0.054307 -0.044220 -0.000074 6 C -0.009495 0.000475 -0.043467 0.395190 0.392459 -0.016283 7 H 0.468323 -0.002369 -0.000007 0.000226 -0.000081 -0.023487 8 H -0.002369 0.469773 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469744 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477433 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023485 0.468326 0.000226 12 H -0.023487 0.002374 -0.000006 -0.001575 0.000226 0.477446 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044217 -0.054308 -0.000075 0.000417 3 C 0.392459 0.395184 -0.016287 -0.009493 4 C -0.009495 -0.016283 0.395190 0.392459 5 C 0.000416 -0.000074 -0.054307 -0.044220 6 C 0.000120 0.000333 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468323 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477446 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477433 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468326 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219489 3 C -0.427201 4 C -0.427207 5 C -0.219508 6 C -0.427207 7 H 0.214956 8 H 0.208743 9 H 0.208756 10 H 0.217629 11 H 0.214953 12 H 0.217619 13 H 0.214956 14 H 0.217619 15 H 0.217629 16 H 0.214953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010746 3 C 0.005374 4 C 0.005374 5 C -0.010752 6 C 0.005374 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0002 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -44.8246 ZZ= -35.7142 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7506 YY= -5.9305 ZZ= 3.1799 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4124 YYY= 0.0027 ZZZ= 0.0000 XYY= -2.2466 XXY= 0.0007 XXZ= 0.0000 XZZ= -1.4207 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1415 YYYY= -435.1718 ZZZZ= -307.7608 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.9997 XXZZ= -68.2327 YYZZ= -116.4693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288338038048D+02 E-N=-9.960131784613D+02 KE= 2.312136815419D+02 Symmetry A' KE= 1.504207957406D+02 Symmetry A" KE= 8.079288580123D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.46854611,-2 .478786986,1.1944835541|C,-0.282180708,-1.2002268361,1.6833059245|C,-0 .5661576703,-0.0835649333,0.9211912944|C,0.8413675611,-0.2095510612,-0 .6858038659|C,1.5459871218,-1.3638852258,-0.4040144371|C,0.9389799213, -2.6047927427,-0.4125093665|H,-0.1770090894,-3.3231396349,1.790643362| H,0.4001030426,-1.0784553231,2.506860284|H,2.4611510762,-1.262973923,0 .1535366494|H,0.1533115179,-2.792718814,-1.1206105524|H,1.5018218519,- 3.4734046201,-0.1260614717|H,-1.2885433135,-2.6635935751,0.5255667709| H,-0.348862423,0.8938495533,1.3094894317|H,-1.3921847026,-0.1204097555 ,0.2353922327|H,0.0496655076,-0.2494215975,-1.4107980291|H,1.329969500 3,0.7435604721,-0.6072126527||Version=IA32W-G03RevE.01|State=1-A'|HF=- 231.6028025|RMSD=6.533e-009|RMSF=6.717e-006|Thermal=0.|Dipole=-0.04683 08,-0.006543,-0.0406185|PG=CS [SG(C2H2),X(C4H8)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:05:29 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\QST2_BOAT_OPT_ATTEMPT_TWO_AFTER_REJIG.chk Charge = 0 Multiplicity = 1 C,0,-0.46854611,-2.478786986,1.1944835541 C,0,-0.282180708,-1.2002268361,1.6833059245 C,0,-0.5661576703,-0.0835649333,0.9211912944 C,0,0.8413675611,-0.2095510612,-0.6858038659 C,0,1.5459871218,-1.3638852258,-0.4040144371 C,0,0.9389799213,-2.6047927427,-0.4125093665 H,0,-0.1770090894,-3.3231396349,1.790643362 H,0,0.4001030426,-1.0784553231,2.506860284 H,0,2.4611510762,-1.262973923,0.1535366494 H,0,0.1533115179,-2.792718814,-1.1206105524 H,0,1.5018218519,-3.4734046201,-0.1260614717 H,0,-1.2885433135,-2.6635935751,0.5255667709 H,0,-0.348862423,0.8938495533,1.3094894317 H,0,-1.3921847026,-0.1204097555,0.2353922327 H,0,0.0496655076,-0.2494215975,-1.4107980291 H,0,1.3299695003,0.7435604721,-0.6072126527 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6446 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8511 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6847 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6806 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3845 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6446 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8511 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0704 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3943 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6847 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3854 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3895 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.072 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8527 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6438 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6851 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4512 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4512 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8527 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6438 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6851 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3845 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0704 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3943 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3854 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3895 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.072 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0125 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4295 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4289 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9881 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7574 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0125 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4289 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8256 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4295 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9881 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0021 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1313 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3742 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3783 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4924 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.002 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1267 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0025 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.497 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.753 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8525 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4287 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9658 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0102 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4046 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4287 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0102 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9658 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4046 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7574 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8256 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0021 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1313 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3742 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3783 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4924 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.002 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1267 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.0025 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.497 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.753 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468546 -2.478787 1.194484 2 6 0 -0.282181 -1.200227 1.683306 3 6 0 -0.566158 -0.083565 0.921191 4 6 0 0.841368 -0.209551 -0.685804 5 6 0 1.545987 -1.363885 -0.404014 6 6 0 0.938980 -2.604793 -0.412509 7 1 0 -0.177009 -3.323140 1.790643 8 1 0 0.400103 -1.078455 2.506860 9 1 0 2.461151 -1.262974 0.153537 10 1 0 0.153312 -2.792719 -1.120611 11 1 0 1.501822 -3.473405 -0.126061 12 1 0 -1.288543 -2.663594 0.525567 13 1 0 -0.348862 0.893850 1.309489 14 1 0 -1.392185 -0.120410 0.235392 15 1 0 0.049666 -0.249422 -1.410798 16 1 0 1.329970 0.743560 -0.607213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381447 0.000000 4 C 3.225025 2.802941 2.139961 0.000000 5 C 2.802953 2.779548 2.802953 1.381442 0.000000 6 C 2.139961 2.802941 3.225025 2.412758 1.381442 7 H 1.073933 2.128225 3.376718 4.106619 3.409387 8 H 2.106612 1.076374 2.106612 3.338085 3.141291 9 H 3.338397 3.141656 3.338397 2.106630 1.076370 10 H 2.417627 3.253864 3.467868 2.708364 2.120052 11 H 2.572052 3.409371 4.106615 3.376722 2.128211 12 H 1.074243 2.120040 2.708303 3.467890 3.253909 13 H 3.376718 2.128225 1.073933 2.572029 3.409387 14 H 2.708303 2.120040 1.074243 2.417706 3.253909 15 H 3.467868 3.253864 2.417627 1.074243 2.120052 16 H 4.106615 3.409371 2.572052 1.073932 2.128211 6 7 8 9 10 6 C 0.000000 7 H 2.572029 0.000000 8 H 3.338085 2.425826 0.000000 9 H 2.106630 3.726163 3.133704 0.000000 10 H 1.074243 2.977559 4.019720 3.047900 0.000000 11 H 1.073932 2.552413 3.725835 2.425797 1.808574 12 H 2.417706 1.808571 3.047903 4.019994 2.192149 13 H 4.106619 4.247828 2.425826 3.726163 4.443912 14 H 3.467890 3.762039 3.047903 4.019994 3.371726 15 H 2.708364 4.443912 4.019720 3.047900 2.561896 16 H 3.376722 4.955678 3.725835 2.425797 3.762097 11 12 13 14 15 11 H 0.000000 12 H 2.977675 0.000000 13 H 4.955678 3.762039 0.000000 14 H 4.443928 2.561782 1.808571 0.000000 15 H 3.762097 3.371726 2.977559 2.192149 0.000000 16 H 4.247803 4.443928 2.552413 2.977675 1.808574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178352 -1.069992 1.206369 2 6 0 -0.413941 -1.389770 0.000000 3 6 0 0.178352 -1.069992 -1.206369 4 6 0 0.178352 1.069969 -1.206379 5 6 0 -0.413893 1.389778 0.000000 6 6 0 0.178352 1.069969 1.206379 7 1 0 -0.340221 -1.276208 2.123914 8 1 0 -1.475687 -1.566623 0.000000 9 1 0 -1.475559 1.567080 0.000000 10 1 0 1.249687 1.096018 1.280948 11 1 0 -0.340251 1.276205 2.123902 12 1 0 1.249688 -1.096131 1.280891 13 1 0 -0.340221 -1.276208 -2.123914 14 1 0 1.249688 -1.096131 -1.280891 15 1 0 1.249687 1.096018 -1.280948 16 1 0 -0.340251 1.276205 -2.123902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349785 3.7588513 2.3802519 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8338038048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Op timisation of Chair and boat structures\QST2_BOAT_OPT_ATTEMPT_TWO_AFTER_REJIG.ch k Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602802477 A.U. after 1 cycles Convg = 0.1882D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 33 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 228 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. ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52287 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26438 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12985 1.16180 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31744 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37361 1.40833 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47397 1.61231 1.78587 Alpha virt. eigenvalues -- 1.84852 1.86659 1.97390 2.11066 2.63471 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342148 0.439238 -0.105816 -0.020012 -0.032995 0.081168 2 C 0.439238 5.281954 0.439238 -0.032996 -0.086040 -0.032996 3 C -0.105816 0.439238 5.342148 0.081168 -0.032995 -0.020012 4 C -0.020012 -0.032996 0.081168 5.342134 0.439233 -0.105808 5 C -0.032995 -0.086040 -0.032995 0.439233 5.281980 0.439233 6 C 0.081168 -0.032996 -0.020012 -0.105808 0.439233 5.342134 7 H 0.392459 -0.044217 0.003247 0.000120 0.000416 -0.009495 8 H -0.043476 0.407752 -0.043476 0.000475 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407754 -0.043467 10 H -0.016287 -0.000075 0.000333 0.000910 -0.054307 0.395190 11 H -0.009493 0.000417 0.000120 0.003246 -0.044220 0.392459 12 H 0.395184 -0.054308 0.000908 0.000333 -0.000074 -0.016283 13 H 0.003247 -0.044217 0.392459 -0.009495 0.000416 0.000120 14 H 0.000908 -0.054308 0.395184 -0.016283 -0.000074 0.000333 15 H 0.000333 -0.000075 -0.016287 0.395190 -0.054307 0.000910 16 H 0.000120 0.000417 -0.009493 0.392459 -0.044220 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043476 0.000474 -0.016287 -0.009493 0.395184 2 C -0.044217 0.407752 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003247 -0.043476 0.000474 0.000333 0.000120 0.000908 4 C 0.000120 0.000475 -0.043467 0.000910 0.003246 0.000333 5 C 0.000416 -0.000292 0.407754 -0.054307 -0.044220 -0.000074 6 C -0.009495 0.000475 -0.043467 0.395190 0.392459 -0.016283 7 H 0.468323 -0.002369 -0.000007 0.000226 -0.000081 -0.023487 8 H -0.002369 0.469773 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469744 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477433 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023485 0.468326 0.000226 12 H -0.023487 0.002374 -0.000006 -0.001575 0.000226 0.477446 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044217 -0.054308 -0.000075 0.000417 3 C 0.392459 0.395184 -0.016287 -0.009493 4 C -0.009495 -0.016283 0.395190 0.392459 5 C 0.000416 -0.000074 -0.054307 -0.044220 6 C 0.000120 0.000333 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468323 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477446 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477433 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468326 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219489 3 C -0.427201 4 C -0.427207 5 C -0.219508 6 C -0.427207 7 H 0.214956 8 H 0.208743 9 H 0.208756 10 H 0.217629 11 H 0.214953 12 H 0.217619 13 H 0.214956 14 H 0.217619 15 H 0.217629 16 H 0.214953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010746 3 C 0.005374 4 C 0.005374 5 C -0.010752 6 C 0.005374 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064400 2 C -0.168929 3 C 0.064400 4 C 0.064358 5 C -0.168872 6 C 0.064358 7 H 0.004942 8 H 0.022896 9 H 0.022896 10 H 0.003689 11 H 0.004938 12 H 0.003678 13 H 0.004942 14 H 0.003678 15 H 0.003689 16 H 0.004938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073019 2 C -0.146033 3 C 0.073019 4 C 0.072985 5 C -0.145976 6 C 0.072985 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): = 587.7848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0002 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -44.8246 ZZ= -35.7142 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7506 YY= -5.9305 ZZ= 3.1799 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4124 YYY= 0.0027 ZZZ= 0.0000 XYY= -2.2466 XXY= 0.0007 XXZ= 0.0000 XZZ= -1.4207 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1415 YYYY= -435.1718 ZZZZ= -307.7608 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.9997 XXZZ= -68.2327 YYZZ= -116.4693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288338038048D+02 E-N=-9.960131784272D+02 KE= 2.312136815348D+02 Symmetry A' KE= 1.504207957412D+02 Symmetry A" KE= 8.079288579360D+01 Exact polarizability: 50.335 -0.002 63.745 0.000 0.000 74.236 Approx polarizability: 47.596 -0.001 59.558 0.000 0.000 74.157 Full mass-weighted force constant matrix: Low frequencies --- -839.9588 -2.6515 -1.1801 -0.0008 0.0007 0.0013 Low frequencies --- 0.2897 155.2573 382.0177 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3272270 6.2472350 1.1570665 Diagonal vibrational hyperpolarizability: -0.5165587 -0.0146785 -0.0000012 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -839.9588 155.2573 382.0177 Red. masses -- 8.4548 2.2249 5.3909 Frc consts -- 3.5145 0.0316 0.4635 IR Inten -- 1.6206 0.0000 0.0610 Raman Activ -- 27.0114 0.1941 42.0829 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.40 0.06 0.16 0.01 -0.04 0.00 0.29 -0.01 2 6 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 3 6 -0.03 -0.40 0.06 -0.16 -0.01 -0.04 0.00 0.29 0.01 4 6 -0.03 0.40 0.06 0.16 -0.01 0.04 0.00 -0.29 0.01 5 6 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 6 6 0.03 -0.40 0.06 -0.16 0.01 0.04 0.00 -0.29 -0.01 7 1 0.03 0.02 -0.01 0.33 -0.05 0.04 -0.01 0.28 -0.02 8 1 0.00 0.00 -0.05 0.00 0.00 0.19 -0.03 0.36 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.19 -0.03 -0.36 0.00 10 1 0.03 0.27 0.06 -0.17 0.12 0.22 0.00 -0.08 0.00 11 1 0.03 -0.02 -0.01 -0.33 -0.05 -0.04 -0.01 -0.28 -0.02 12 1 0.03 -0.27 0.06 0.17 0.12 -0.22 0.00 0.08 0.00 13 1 -0.03 -0.02 -0.01 -0.33 0.05 0.04 -0.01 0.28 0.02 14 1 -0.03 0.27 0.06 -0.17 -0.12 -0.22 0.00 0.08 0.00 15 1 -0.03 -0.27 0.06 0.17 -0.12 0.22 0.00 -0.08 0.00 16 1 -0.03 0.02 -0.01 0.33 0.05 -0.04 -0.01 -0.28 0.02 4 5 6 A" A' A' Frequencies -- 395.2275 441.8550 459.2723 Red. masses -- 4.5463 2.1412 2.1543 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2159 0.0049 Raman Activ -- 21.0812 18.1830 1.7884 Depolar (P) -- 0.7500 0.7500 0.1173 Depolar (U) -- 0.8571 0.8571 0.2099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 -0.04 2 6 0.00 0.00 0.14 -0.01 0.15 0.00 -0.12 0.14 0.00 3 6 -0.04 0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 0.04 4 6 0.04 0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 0.05 5 6 0.00 0.00 -0.14 0.01 0.15 0.00 -0.12 -0.14 0.00 6 6 -0.04 -0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 -0.05 7 1 0.04 -0.23 0.16 0.09 -0.04 0.00 0.13 0.03 0.02 8 1 0.00 0.00 0.17 -0.07 0.54 0.00 -0.17 0.48 0.00 9 1 0.00 0.00 -0.17 0.07 0.54 0.00 -0.18 -0.47 0.00 10 1 -0.04 -0.22 -0.17 -0.09 -0.24 0.06 0.06 0.18 -0.21 11 1 -0.04 -0.23 -0.16 -0.09 -0.04 0.00 0.14 -0.03 0.02 12 1 0.04 -0.22 0.17 0.09 -0.24 -0.06 0.06 -0.18 -0.19 13 1 -0.04 0.23 0.16 0.09 -0.04 0.00 0.13 0.03 -0.02 14 1 -0.04 0.22 0.17 0.09 -0.24 0.06 0.06 -0.18 0.19 15 1 0.04 0.22 -0.17 -0.09 -0.24 -0.06 0.06 0.18 0.21 16 1 0.04 0.23 -0.16 -0.09 -0.04 0.00 0.14 -0.03 -0.02 7 8 9 A' A' A' Frequencies -- 459.7793 494.2144 858.4993 Red. masses -- 1.7181 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7687 0.0412 0.1257 Raman Activ -- 0.6423 8.2012 5.1421 Depolar (P) -- 0.7483 0.1989 0.7301 Depolar (U) -- 0.8560 0.3318 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 -0.02 -0.05 0.09 -0.01 0.00 0.03 2 6 0.12 0.03 0.00 0.08 0.10 0.00 0.00 0.13 0.00 3 6 -0.03 -0.01 -0.09 -0.02 -0.05 -0.09 -0.01 0.00 -0.03 4 6 0.03 -0.02 0.09 -0.02 0.05 -0.09 -0.01 0.00 -0.03 5 6 -0.12 0.03 0.00 0.08 -0.10 0.00 0.00 -0.13 0.00 6 6 0.03 -0.02 -0.09 -0.02 0.05 0.09 -0.01 0.00 0.03 7 1 -0.28 0.03 -0.04 -0.25 0.01 -0.03 0.13 -0.38 0.03 8 1 0.10 0.12 0.00 0.04 0.31 0.00 0.07 -0.23 0.00 9 1 -0.10 0.14 0.00 0.04 -0.31 0.00 0.07 0.23 0.00 10 1 0.05 -0.09 -0.36 -0.04 0.12 0.32 0.00 -0.21 -0.08 11 1 0.27 0.03 0.04 -0.25 -0.01 -0.03 0.13 0.38 0.03 12 1 -0.05 -0.09 0.37 -0.04 -0.12 0.32 0.00 0.21 -0.08 13 1 -0.28 0.03 0.04 -0.25 0.01 0.03 0.13 -0.38 -0.03 14 1 -0.05 -0.09 -0.37 -0.04 -0.12 -0.32 0.00 0.21 0.08 15 1 0.05 -0.09 0.36 -0.04 0.12 -0.32 0.00 -0.21 0.08 16 1 0.27 0.03 -0.04 -0.25 -0.01 0.03 0.13 0.38 -0.03 10 11 12 A" A' A" Frequencies -- 865.4790 872.0809 886.0505 Red. masses -- 1.2602 1.4578 1.0882 Frc consts -- 0.5562 0.6532 0.5033 IR Inten -- 15.9184 71.8325 7.3783 Raman Activ -- 1.1366 6.2467 0.6238 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 -0.02 -0.03 0.03 -0.03 0.01 0.02 2 6 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 3 6 -0.03 0.04 0.03 -0.02 -0.03 -0.03 0.03 -0.01 0.02 4 6 -0.03 -0.04 0.03 0.02 -0.03 0.03 0.03 0.01 0.02 5 6 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 6 6 0.03 0.04 0.03 0.02 -0.03 -0.03 -0.03 -0.01 0.02 7 1 -0.04 -0.29 -0.06 0.04 -0.38 -0.01 0.20 -0.37 0.07 8 1 0.00 0.00 -0.06 0.09 -0.39 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 -0.06 -0.09 -0.39 0.00 0.00 0.00 -0.09 10 1 0.03 0.37 0.12 0.02 0.12 0.02 -0.02 -0.18 -0.18 11 1 -0.04 0.29 -0.06 -0.04 -0.38 0.01 0.20 0.37 0.07 12 1 0.03 -0.37 0.12 -0.02 0.12 -0.02 -0.02 0.18 -0.18 13 1 0.04 0.29 -0.06 0.04 -0.38 0.01 -0.20 0.37 0.07 14 1 -0.03 0.37 0.12 -0.02 0.12 0.02 0.02 -0.18 -0.18 15 1 -0.03 -0.37 0.12 0.02 0.12 -0.02 0.02 0.18 -0.18 16 1 0.04 -0.29 -0.06 -0.04 -0.38 -0.01 -0.20 -0.37 0.07 13 14 15 A" A" A' Frequencies -- 981.2409 1085.2284 1105.8240 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7232 1.3171 IR Inten -- 0.0000 0.0000 2.6545 Raman Activ -- 0.7806 3.8314 7.1489 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.02 0.01 -0.01 0.01 -0.04 -0.11 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.11 0.00 3 6 0.07 0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.04 0.11 4 6 -0.07 0.00 -0.03 0.02 -0.01 0.01 0.01 0.04 0.11 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.11 0.00 6 6 0.07 0.00 -0.03 -0.02 0.01 0.01 0.01 0.04 -0.11 7 1 0.19 -0.27 0.11 -0.14 -0.25 -0.15 -0.23 0.18 -0.20 8 1 0.00 0.00 -0.14 0.00 0.00 0.19 0.11 -0.41 0.00 9 1 0.00 0.00 0.14 0.00 0.00 -0.19 0.11 0.41 0.00 10 1 0.04 0.27 0.20 -0.01 0.24 -0.26 -0.01 -0.09 0.07 11 1 -0.19 -0.27 -0.11 0.14 -0.25 0.15 -0.23 -0.18 -0.20 12 1 -0.04 0.27 -0.20 0.01 0.24 0.26 -0.01 0.09 0.07 13 1 -0.19 0.27 0.11 0.14 0.25 -0.15 -0.23 0.18 0.20 14 1 0.04 -0.27 -0.20 -0.01 -0.24 0.26 -0.01 0.09 -0.07 15 1 -0.04 -0.27 0.20 0.01 -0.24 -0.26 -0.01 -0.09 -0.07 16 1 0.19 0.27 -0.11 -0.14 0.25 0.15 -0.23 -0.18 0.20 16 17 18 A" A' A' Frequencies -- 1119.2994 1131.1289 1160.7050 Red. masses -- 1.0766 1.9132 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2042 26.4692 0.1535 Raman Activ -- 0.0001 0.1132 19.2999 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.01 -0.01 0.14 0.00 -0.03 0.06 2 6 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 0.03 0.00 3 6 0.03 0.01 0.02 -0.01 -0.01 -0.14 0.00 -0.03 -0.06 4 6 0.03 -0.01 0.02 0.01 -0.01 0.14 0.00 0.03 -0.06 5 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.02 -0.03 0.00 6 6 -0.03 0.01 0.02 0.01 -0.01 -0.14 0.00 0.03 0.06 7 1 0.15 0.19 0.17 0.27 0.05 0.32 0.10 0.36 0.20 8 1 0.00 0.00 -0.26 -0.07 0.18 0.00 0.00 -0.13 0.00 9 1 0.00 0.00 -0.26 0.07 0.18 0.00 0.00 0.13 0.00 10 1 -0.01 0.25 -0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 11 1 0.15 -0.19 0.17 -0.27 0.05 -0.32 0.10 -0.36 0.20 12 1 -0.01 -0.25 -0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 13 1 -0.15 -0.19 0.17 0.27 0.05 -0.32 0.10 0.36 -0.20 14 1 0.01 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 15 1 0.01 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 16 1 -0.15 0.19 0.17 -0.27 0.05 0.32 0.10 -0.36 -0.20 19 20 21 A' A' A" Frequencies -- 1162.5810 1188.2531 1198.1781 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5064 0.0000 0.0000 Raman Activ -- 2.9757 5.4144 6.9376 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.02 -0.04 0.00 -0.07 -0.01 2 6 0.04 -0.06 0.00 0.05 -0.03 0.00 0.00 0.00 -0.01 3 6 -0.03 0.03 0.02 -0.02 -0.02 0.04 0.00 0.07 -0.01 4 6 0.03 0.03 -0.02 -0.02 0.02 0.04 0.00 0.07 0.01 5 6 -0.04 -0.06 0.00 0.05 0.03 0.00 0.00 0.00 0.01 6 6 0.03 0.03 0.02 -0.02 0.02 -0.04 0.00 -0.07 0.01 7 1 0.02 -0.35 -0.07 -0.02 -0.03 -0.05 -0.04 0.33 0.05 8 1 -0.05 0.46 0.00 -0.03 0.44 0.00 0.00 0.00 -0.02 9 1 0.05 0.46 0.00 -0.03 -0.44 0.00 0.00 0.00 0.02 10 1 0.03 0.09 0.02 -0.03 -0.38 -0.02 0.00 0.36 -0.02 11 1 -0.02 -0.35 0.07 -0.02 0.03 -0.05 0.04 0.33 -0.05 12 1 -0.03 0.09 -0.02 -0.03 0.38 -0.02 0.00 0.36 0.02 13 1 0.02 -0.35 0.07 -0.02 -0.03 0.05 0.04 -0.33 0.05 14 1 -0.03 0.09 0.02 -0.03 0.38 0.02 0.00 -0.36 0.02 15 1 0.03 0.09 -0.02 -0.03 -0.38 0.02 0.00 -0.36 -0.02 16 1 -0.02 -0.35 -0.07 -0.02 0.03 0.05 -0.04 -0.33 -0.05 22 23 24 A' A" A' Frequencies -- 1218.5000 1396.5554 1403.1267 Red. masses -- 1.2706 1.4488 2.0930 Frc consts -- 1.1115 1.6648 2.4278 IR Inten -- 20.3827 3.5375 2.1066 Raman Activ -- 3.2424 7.0427 2.6137 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.03 -0.05 0.02 -0.05 0.09 0.03 0.02 2 6 0.00 -0.02 0.00 0.00 0.00 0.10 -0.17 -0.04 0.00 3 6 0.00 0.07 -0.03 0.05 -0.02 -0.05 0.09 0.03 -0.02 4 6 0.00 0.07 0.03 0.05 0.02 -0.05 -0.09 0.03 0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.10 0.17 -0.04 0.00 6 6 0.00 0.07 -0.03 -0.05 -0.02 -0.05 -0.09 0.03 -0.02 7 1 0.09 -0.13 0.05 -0.06 -0.11 -0.08 -0.04 -0.15 -0.07 8 1 0.02 -0.15 0.00 0.00 0.00 0.50 -0.18 -0.04 0.00 9 1 -0.02 -0.15 0.00 0.00 0.00 0.50 0.18 -0.04 0.00 10 1 -0.01 -0.45 0.06 -0.05 0.23 -0.20 -0.07 0.06 -0.41 11 1 -0.09 -0.13 -0.05 -0.06 0.11 -0.08 0.04 -0.15 0.07 12 1 0.01 -0.45 -0.06 -0.05 -0.23 -0.20 0.07 0.06 0.41 13 1 0.09 -0.13 -0.05 0.06 0.11 -0.08 -0.04 -0.15 0.07 14 1 0.01 -0.45 0.06 0.05 0.23 -0.20 0.07 0.06 -0.41 15 1 -0.01 -0.45 -0.06 0.05 -0.23 -0.20 -0.07 0.06 0.41 16 1 -0.09 -0.13 0.05 0.06 -0.11 -0.08 0.04 -0.15 -0.07 25 26 27 A' A" A" Frequencies -- 1417.6820 1423.5977 1583.0144 Red. masses -- 1.8759 1.3468 1.3352 Frc consts -- 2.2213 1.6082 1.9713 IR Inten -- 0.1059 0.0000 10.4129 Raman Activ -- 9.9378 8.8650 0.0175 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 -0.02 -0.04 0.03 0.02 -0.01 2 6 -0.15 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.11 3 6 0.08 0.01 -0.01 0.06 0.02 -0.04 -0.03 -0.02 -0.01 4 6 0.08 -0.01 -0.01 -0.06 0.02 0.04 -0.03 0.02 -0.01 5 6 -0.15 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 6 6 0.08 -0.01 0.01 0.06 -0.02 0.04 0.03 -0.02 -0.01 7 1 -0.06 -0.10 -0.08 -0.06 0.01 -0.05 -0.24 -0.08 -0.19 8 1 -0.17 -0.02 0.00 0.00 0.00 0.62 0.00 0.00 -0.49 9 1 -0.17 0.02 0.00 0.00 0.00 -0.62 0.00 0.00 -0.49 10 1 0.06 -0.20 0.39 0.05 -0.02 0.19 0.03 -0.01 -0.15 11 1 -0.06 0.10 -0.08 0.06 0.01 0.05 -0.24 0.08 -0.19 12 1 0.06 0.20 0.39 -0.05 -0.02 -0.19 0.03 0.01 -0.15 13 1 -0.06 -0.10 0.08 0.06 -0.01 -0.05 0.24 0.08 -0.19 14 1 0.06 0.20 -0.39 0.05 0.02 -0.19 -0.03 -0.01 -0.15 15 1 0.06 -0.20 -0.39 -0.05 0.02 0.19 -0.03 0.01 -0.15 16 1 -0.06 0.10 0.08 -0.06 -0.01 0.05 0.24 -0.08 -0.19 28 29 30 A" A' A" Frequencies -- 1599.7580 1671.4574 1687.1003 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5268 IR Inten -- 0.0000 0.5769 0.0556 Raman Activ -- 9.3325 3.5406 23.4369 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.02 0.07 2 6 0.00 0.00 0.08 0.03 0.02 0.00 0.00 0.00 -0.10 3 6 -0.03 0.00 0.01 -0.04 -0.01 0.06 -0.02 0.02 0.07 4 6 0.03 0.00 -0.01 0.04 -0.01 -0.06 -0.02 -0.02 0.07 5 6 0.00 0.00 -0.08 -0.03 0.02 0.00 0.00 0.00 -0.10 6 6 -0.03 0.00 -0.01 0.04 -0.01 0.06 0.02 0.02 0.07 7 1 -0.30 -0.03 -0.19 0.33 0.03 0.16 -0.27 0.06 -0.08 8 1 0.00 0.00 -0.29 0.04 0.00 0.00 0.00 0.00 0.24 9 1 0.00 0.00 0.29 -0.04 0.00 0.00 0.00 0.00 0.24 10 1 -0.04 0.05 0.26 0.06 -0.04 -0.32 0.05 -0.09 -0.34 11 1 0.30 -0.03 0.19 -0.33 0.03 -0.16 -0.27 -0.06 -0.08 12 1 0.04 0.05 -0.26 -0.06 -0.04 0.32 0.05 0.09 -0.34 13 1 0.30 0.03 -0.19 0.33 0.03 -0.16 0.27 -0.06 -0.08 14 1 -0.04 -0.05 -0.26 -0.06 -0.04 -0.32 -0.05 -0.09 -0.34 15 1 0.04 -0.05 0.26 0.06 -0.04 0.32 -0.05 0.09 -0.34 16 1 -0.30 0.03 0.19 -0.33 0.03 0.16 0.27 0.06 -0.08 31 32 33 A' A" A' Frequencies -- 1687.1753 1747.5861 3302.0223 Red. masses -- 1.2401 2.8545 1.0710 Frc consts -- 2.0798 5.1363 6.8801 IR Inten -- 8.4719 0.0000 0.4013 Raman Activ -- 10.5264 22.2264 20.6332 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.06 0.03 0.02 0.12 0.01 0.00 0.02 2 6 0.03 0.02 0.00 0.00 0.00 -0.22 0.04 0.01 0.00 3 6 -0.04 -0.01 0.06 -0.03 -0.02 0.12 0.01 0.00 -0.02 4 6 -0.04 0.01 0.06 0.03 -0.02 -0.12 -0.01 0.00 0.02 5 6 0.03 -0.02 0.00 0.00 0.00 0.22 -0.04 0.01 0.00 6 6 -0.04 0.01 -0.06 -0.03 0.02 -0.12 -0.01 0.00 -0.02 7 1 0.33 0.01 0.16 -0.20 0.01 0.00 0.13 0.05 -0.22 8 1 0.04 0.00 0.00 0.00 0.00 0.38 -0.54 -0.09 0.00 9 1 0.04 0.00 0.00 0.00 0.00 -0.38 0.53 -0.09 0.00 10 1 -0.06 0.07 0.32 -0.08 0.01 0.30 0.19 0.00 0.01 11 1 0.33 -0.01 0.16 0.20 0.01 0.00 -0.13 0.05 0.22 12 1 -0.06 -0.07 0.32 0.08 0.01 -0.30 -0.19 0.00 -0.01 13 1 0.33 0.01 -0.16 0.20 -0.01 0.00 0.13 0.05 0.22 14 1 -0.06 -0.07 -0.32 -0.08 -0.01 -0.30 -0.19 0.00 0.01 15 1 -0.06 0.07 -0.32 0.08 -0.01 0.30 0.19 0.00 -0.01 16 1 0.33 -0.01 -0.16 -0.20 -0.01 0.00 -0.13 0.05 -0.22 34 35 36 A" A' A' Frequencies -- 3302.8774 3307.3114 3308.9745 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8063 6.9704 6.9372 IR Inten -- 0.0000 27.4507 31.0879 Raman Activ -- 26.9719 77.6790 2.1532 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 3 6 -0.02 0.00 0.03 0.00 0.00 0.01 0.02 0.00 -0.02 4 6 0.02 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 0.02 5 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 6 6 -0.02 0.00 -0.03 0.00 0.00 -0.01 -0.02 0.00 -0.02 7 1 0.16 0.05 -0.26 -0.09 -0.03 0.15 0.10 0.03 -0.17 8 1 0.00 0.00 0.00 0.64 0.11 0.00 0.40 0.07 0.00 9 1 0.00 0.00 0.00 0.64 -0.11 0.00 -0.41 0.07 0.00 10 1 0.39 0.00 0.02 0.06 0.00 0.00 0.35 0.00 0.02 11 1 -0.16 0.05 0.26 -0.09 0.03 0.15 -0.10 0.03 0.17 12 1 -0.39 0.00 -0.02 0.06 0.00 0.00 -0.35 0.00 -0.02 13 1 -0.16 -0.05 -0.26 -0.09 -0.03 -0.15 0.10 0.03 0.17 14 1 0.39 0.00 -0.02 0.06 0.00 0.00 -0.35 0.00 0.02 15 1 -0.39 0.00 0.02 0.06 0.00 0.00 0.35 0.00 -0.02 16 1 0.16 -0.05 0.26 -0.09 0.03 -0.15 -0.10 0.03 -0.17 37 38 39 A" A' A" Frequencies -- 3317.5136 3324.6438 3379.7975 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9317 7.5045 IR Inten -- 30.9270 1.1182 0.0000 Raman Activ -- 0.2709 361.8170 23.5082 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.02 0.00 -0.03 0.04 0.01 -0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.03 -0.02 0.00 0.03 -0.04 -0.01 -0.03 4 6 -0.02 -0.01 0.03 -0.02 0.00 0.03 0.04 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.03 -0.02 0.00 -0.03 -0.04 0.01 0.03 7 1 0.17 0.06 -0.29 -0.15 -0.05 0.26 -0.19 -0.07 0.34 8 1 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.04 0.00 0.00 0.00 0.00 10 1 -0.36 0.00 -0.02 0.36 0.00 0.02 0.30 0.00 0.03 11 1 0.17 -0.06 -0.29 -0.15 0.05 0.26 0.19 -0.07 -0.34 12 1 -0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 0.00 -0.03 13 1 -0.17 -0.06 -0.29 -0.15 -0.05 -0.26 0.19 0.07 0.34 14 1 0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 0.00 -0.03 15 1 0.36 0.00 -0.02 0.36 0.00 -0.02 -0.30 0.00 0.03 16 1 -0.17 0.06 -0.29 -0.15 0.05 -0.26 -0.19 0.07 -0.34 40 41 42 A' A" A' Frequencies -- 3383.8972 3396.8406 3403.6658 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5779 12.5506 40.1072 Raman Activ -- 36.0455 92.0354 97.7916 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.04 -0.01 0.02 0.04 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.01 -0.03 0.04 0.01 0.02 0.04 0.00 0.02 4 6 0.04 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 -0.02 7 1 0.18 0.07 -0.33 0.17 0.07 -0.31 -0.17 -0.06 0.30 8 1 0.15 0.03 0.00 0.00 0.00 0.00 -0.13 -0.02 0.00 9 1 -0.15 0.03 0.00 0.00 0.00 0.00 -0.13 0.02 0.00 10 1 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 0.00 -0.03 11 1 -0.18 0.07 0.33 0.17 -0.07 -0.31 -0.17 0.06 0.30 12 1 0.30 0.00 0.03 0.34 0.00 0.03 -0.34 0.00 -0.03 13 1 0.18 0.07 0.33 -0.17 -0.07 -0.31 -0.17 -0.06 -0.30 14 1 0.30 0.00 -0.03 -0.34 0.00 0.03 -0.34 0.00 0.03 15 1 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 0.00 0.03 16 1 -0.18 0.07 -0.33 -0.17 0.07 -0.31 -0.17 0.06 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.96026 480.13105 758.21439 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53498 3.75885 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.9 (Joules/Mol) 95.30279 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.38 549.64 568.64 635.73 660.79 (Kelvin) 661.52 711.06 1235.19 1245.23 1254.73 1274.83 1411.79 1561.40 1591.03 1610.42 1627.44 1669.99 1672.69 1709.63 1723.91 1753.15 2009.33 2018.78 2039.73 2048.24 2277.60 2301.69 2404.85 2427.36 2427.47 2514.38 4750.87 4752.10 4758.48 4760.87 4773.16 4783.42 4862.77 4868.67 4887.29 4897.11 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 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 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257387D-56 -56.589414 -130.301940 Total V=0 0.185325D+14 13.267934 30.550547 Vib (Bot) 0.646319D-69 -69.189553 -159.314834 Vib (Bot) 1 0.130400D+01 0.115279 0.265440 Vib (Bot) 2 0.472622D+00 -0.325486 -0.749459 Vib (Bot) 3 0.452541D+00 -0.344342 -0.792876 Vib (Bot) 4 0.390661D+00 -0.408200 -0.939914 Vib (Bot) 5 0.370565D+00 -0.431135 -0.992726 Vib (Bot) 6 0.370002D+00 -0.431796 -0.994248 Vib (Bot) 7 0.334258D+00 -0.475918 -1.095842 Vib (V=0) 0.465366D+01 0.667794 1.537654 Vib (V=0) 1 0.189658D+01 0.277971 0.640051 Vib (V=0) 2 0.118802D+01 0.074824 0.172288 Vib (V=0) 3 0.117438D+01 0.069810 0.160744 Vib (V=0) 4 0.113452D+01 0.054812 0.126210 Vib (V=0) 5 0.112235D+01 0.050128 0.115424 Vib (V=0) 6 0.112201D+01 0.049998 0.115125 Vib (V=0) 7 0.110144D+01 0.041960 0.096617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136252D+06 5.134342 11.822260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003617 -0.000000285 -0.000001570 2 6 0.000024591 -0.000000421 -0.000012470 3 6 -0.000003614 -0.000000367 -0.000001561 4 6 -0.000010353 -0.000000082 0.000002353 5 6 0.000009509 -0.000000084 -0.000004131 6 6 -0.000010348 -0.000000223 0.000002369 7 1 0.000005376 0.000004963 0.000004565 8 1 -0.000018994 0.000000701 0.000012924 9 1 0.000000831 -0.000000076 -0.000000959 10 1 0.000001385 -0.000001173 -0.000006825 11 1 0.000006784 0.000003591 0.000000316 12 1 -0.000007752 -0.000001928 0.000002893 13 1 0.000005715 -0.000003361 0.000005514 14 1 -0.000007908 0.000001900 0.000002456 15 1 0.000001349 -0.000000285 -0.000006927 16 1 0.000007047 -0.000002871 0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024591 RMS 0.000006717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009153 RMS 0.000003334 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06914 0.07537 Eigenvalues --- 0.08520 0.08741 0.10155 0.13075 0.13195 Eigenvalues --- 0.14244 0.16303 0.22102 0.38563 0.38611 Eigenvalues --- 0.38963 0.39089 0.39275 0.39610 0.39768 Eigenvalues --- 0.39804 0.39882 0.40185 0.40265 0.48020 Eigenvalues --- 0.48504 0.577781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14997 0.00162 0.00366 -0.14997 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00162 -0.00366 -0.14997 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.14997 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55520 -0.04025 -0.04815 -0.01236 0.00000 A5 A6 A7 A8 A9 1 -0.01821 0.01821 -0.09564 0.04025 0.04815 A10 A11 A12 A13 A14 1 -0.00085 -0.10165 0.01236 -0.09563 -0.10169 A15 A16 A17 A18 A19 1 -0.00083 0.04815 0.04025 0.01236 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04815 -0.04025 -0.01236 A25 A26 A27 A28 A29 1 0.09564 0.00085 0.10165 0.09563 0.10169 A30 D1 D2 D3 D4 1 0.00083 0.09740 0.09369 -0.11370 -0.11741 D5 D6 D7 D8 D9 1 0.04827 0.09740 -0.11370 0.04456 0.09369 D10 D11 D12 D13 D14 1 -0.11741 0.00000 0.00484 -0.00580 0.00579 D15 D16 D17 D18 D19 1 0.01064 0.00000 -0.00484 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04826 -0.04455 0.11375 0.11746 -0.09736 D25 D26 D27 D28 D29 1 -0.09365 0.11375 -0.09736 0.11746 -0.09365 D30 D31 D32 D33 D34 1 0.04827 0.04456 0.00000 0.00484 -0.00580 D35 D36 D37 D38 D39 1 0.00579 0.01064 0.00000 -0.00484 0.00000 D40 D41 D42 1 -0.01064 -0.04826 -0.04455 Angle between quadratic step and forces= 41.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010962 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R4 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R5 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R6 4.04394 0.00001 0.00000 0.00004 0.00004 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61055 0.00000 0.00000 0.00001 0.00001 2.61055 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61055 0.00000 0.00000 0.00001 0.00001 2.61055 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04394 0.00001 0.00000 0.00004 0.00004 4.04398 A1 2.08819 -0.00001 0.00000 -0.00009 -0.00009 2.08810 A2 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A3 2.00163 0.00000 0.00000 0.00003 0.00003 2.00165 A4 2.12373 0.00000 0.00000 0.00006 0.00006 2.12379 A5 2.04987 0.00000 0.00000 0.00003 0.00003 2.04989 A6 2.04987 0.00000 0.00000 0.00003 0.00003 2.04989 A7 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A8 2.08819 -0.00001 0.00000 -0.00009 -0.00009 2.08810 A9 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A10 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A11 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A12 2.00163 0.00000 0.00000 0.00003 0.00003 2.00165 A13 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A14 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A15 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A16 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A17 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A18 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A19 2.12377 0.00000 0.00000 0.00002 0.00002 2.12379 A20 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A21 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A22 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A23 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A24 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A27 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A28 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A29 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A30 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 D1 3.07200 0.00000 0.00000 -0.00005 -0.00005 3.07194 D2 0.30420 -0.00001 0.00000 -0.00041 -0.00041 0.30379 D3 -0.60090 0.00000 0.00000 -0.00010 -0.00010 -0.60100 D4 2.91449 -0.00001 0.00000 -0.00046 -0.00046 2.91404 D5 -1.13023 0.00000 0.00000 0.00008 0.00008 -1.13015 D6 -3.07200 0.00000 0.00000 0.00005 0.00005 -3.07194 D7 0.60090 0.00000 0.00000 0.00010 0.00010 0.60100 D8 1.63757 0.00001 0.00000 0.00044 0.00044 1.63801 D9 -0.30420 0.00001 0.00000 0.00041 0.00041 -0.30379 D10 -2.91449 0.00001 0.00000 0.00046 0.00046 -2.91404 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D12 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D13 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D14 2.17081 -0.00001 0.00000 -0.00011 -0.00011 2.17070 D15 -2.01572 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 -2.09661 0.00000 0.00000 -0.00008 -0.00008 -2.09669 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 2.01580 0.00000 0.00000 -0.00001 -0.00001 2.01580 D20 1.13015 0.00000 0.00000 -0.00001 -0.00001 1.13015 D21 -1.63804 0.00000 0.00000 0.00003 0.00003 -1.63801 D22 -0.60089 0.00000 0.00000 -0.00010 -0.00010 -0.60100 D23 2.91410 0.00000 0.00000 -0.00007 -0.00007 2.91404 D24 3.07196 0.00000 0.00000 -0.00001 -0.00001 3.07194 D25 0.30377 0.00000 0.00000 0.00002 0.00002 0.30379 D26 0.60089 0.00000 0.00000 0.00010 0.00010 0.60100 D27 -3.07196 0.00000 0.00000 0.00001 0.00001 -3.07194 D28 -2.91410 0.00000 0.00000 0.00007 0.00007 -2.91404 D29 -0.30377 0.00000 0.00000 -0.00002 -0.00002 -0.30379 D30 1.13023 0.00000 0.00000 -0.00008 -0.00008 1.13015 D31 -1.63757 -0.00001 0.00000 -0.00044 -0.00044 -1.63801 D32 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D33 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D34 2.17074 0.00000 0.00000 -0.00004 -0.00004 2.17070 D35 -2.17081 0.00001 0.00000 0.00011 0.00011 -2.17070 D36 2.01572 0.00000 0.00000 0.00007 0.00007 2.01580 D37 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D38 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 D39 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D40 -2.01580 0.00000 0.00000 0.00001 0.00001 -2.01580 D41 -1.13015 0.00000 0.00000 0.00001 0.00001 -1.13015 D42 1.63804 0.00000 0.00000 -0.00003 -0.00003 1.63801 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.365515D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6446 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8511 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6847 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6806 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3845 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6446 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8511 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0704 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3943 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6847 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3854 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3895 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.072 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8527 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6438 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6851 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4512 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4512 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8527 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6438 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6851 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3845 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0704 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3943 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3854 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3895 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.072 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0125 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4295 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4289 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9881 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7574 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0125 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4289 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8256 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4295 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9881 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0021 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1313 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3742 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3783 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4924 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.002 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1267 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0025 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.497 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.753 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8525 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4287 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9658 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0102 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4046 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4287 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0102 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9658 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4046 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7574 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8256 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0021 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1313 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3742 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3783 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4924 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.002 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1267 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0025 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.497 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.753 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.46854611,-2.478786986,1.1944835541|C,-0.282180708,-1.200226836 1,1.6833059245|C,-0.5661576703,-0.0835649333,0.9211912944|C,0.84136756 11,-0.2095510612,-0.6858038659|C,1.5459871218,-1.3638852258,-0.4040144 371|C,0.9389799213,-2.6047927427,-0.4125093665|H,-0.1770090894,-3.3231 396349,1.790643362|H,0.4001030426,-1.0784553231,2.506860284|H,2.461151 0762,-1.262973923,0.1535366494|H,0.1533115179,-2.792718814,-1.12061055 24|H,1.5018218519,-3.4734046201,-0.1260614717|H,-1.2885433135,-2.66359 35751,0.5255667709|H,-0.348862423,0.8938495533,1.3094894317|H,-1.39218 47026,-0.1204097555,0.2353922327|H,0.0496655076,-0.2494215975,-1.41079 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Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:05:41 2011.