Entering Link 1 = C:\G03W\l1.exe PID= 4384. 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 05-Nov-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\1.1.2 Optimizing th e Chair and Boat Transition Structures\Boatopt.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 -7.43959 -1.09418 1.98332 C -8.37179 -0.18259 1.70359 C -8.21404 0.94998 0.72651 C -9.33291 0.59277 -0.282 C -9.8682 -0.66033 0.35478 C -9.86927 -1.86986 -0.2067 H -6.45881 -1.07143 1.51175 H -7.61613 -1.89536 2.69615 H -9.34156 -0.24801 2.20103 H -7.21806 0.9845 0.26563 H -8.38443 1.93601 1.18275 H -8.95498 0.42998 -1.29996 H -10.0838 1.39348 -0.34899 H -10.27143 -0.54487 1.36287 H -9.47665 -2.03489 -1.20842 H -10.26541 -2.74115 0.30819 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.27243 -2.38495 -0.26966 C -4.80772 -3.63805 0.36712 C -4.80879 -4.84759 -0.19436 C -2.37911 -4.0719 1.99566 C -3.31131 -3.16032 1.71592 C -3.15356 -2.02775 0.73885 H -3.8945 -2.54774 -1.28762 H -5.02332 -1.58424 -0.33666 H -5.21096 -3.5226 1.37521 H -4.41617 -5.01261 -1.19609 H -5.20493 -5.71887 0.32053 H -1.39833 -4.04915 1.52409 H -2.55565 -4.87308 2.70849 H -4.28108 -3.22573 2.21337 H -2.15758 -1.99322 0.27797 H -3.32395 -1.04171 1.19509 Iteration 1 RMS(Cart)= 0.09335644 RMS(Int)= 0.24247676 Iteration 2 RMS(Cart)= 0.05380119 RMS(Int)= 0.17966758 Iteration 3 RMS(Cart)= 0.05563224 RMS(Int)= 0.12661260 Iteration 4 RMS(Cart)= 0.06142073 RMS(Int)= 0.08201759 Iteration 5 RMS(Cart)= 0.05324505 RMS(Int)= 0.04464941 Iteration 6 RMS(Cart)= 0.04580415 RMS(Int)= 0.01927402 Iteration 7 RMS(Cart)= 0.00971124 RMS(Int)= 0.01787011 Iteration 8 RMS(Cart)= 0.00007172 RMS(Int)= 0.01787001 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01787001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R3 R(1,8) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4549 1.5481 3.3617 estimate D2E/DX2 ! ! R7 R(3,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R8 R(3,11) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,12) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,13) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R13 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,16) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R16 R(1,6) 2.4549 3.3617 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.3405 121.6489 113.0471 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.8696 121.8683 112.9161 estimate D2E/DX2 ! ! A3 A(7,1,8) 113.0707 116.4823 106.6476 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2426 125.289 125.289 estimate D2E/DX2 ! ! A5 A(1,2,9) 117.3765 118.9706 115.7358 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.3765 115.7358 118.9706 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7124 100.0 61.0419 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.3405 113.0471 121.6489 estimate D2E/DX2 ! ! A9 A(2,3,11) 120.8696 112.9161 121.8683 estimate D2E/DX2 ! ! A10 A(4,3,10) 112.0404 112.9178 111.9509 estimate D2E/DX2 ! ! A11 A(4,3,11) 103.7851 111.4178 98.0353 estimate D2E/DX2 ! ! A12 A(10,3,11) 113.0707 106.6476 116.4823 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7124 100.0 61.0419 estimate D2E/DX2 ! ! A14 A(3,4,12) 112.0404 112.9178 111.9509 estimate D2E/DX2 ! ! A15 A(3,4,13) 103.7851 111.4178 98.0353 estimate D2E/DX2 ! ! A16 A(5,4,12) 119.3405 113.0471 121.6489 estimate D2E/DX2 ! ! A17 A(5,4,13) 120.8696 112.9161 121.8683 estimate D2E/DX2 ! ! A18 A(12,4,13) 113.0707 106.6476 116.4823 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2426 125.289 125.289 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.3765 115.7358 118.9706 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.3765 118.9706 115.7358 estimate D2E/DX2 ! ! A22 A(5,6,15) 119.3405 121.6489 113.0471 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.8696 121.8683 112.9161 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.0707 116.4823 106.6476 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7124 61.0419 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 112.0404 111.9509 112.9178 estimate D2E/DX2 ! ! A27 A(6,1,8) 103.7851 98.0353 111.4178 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7124 61.0419 100.0 estimate D2E/DX2 ! ! A29 A(1,6,15) 112.0404 111.9509 112.9178 estimate D2E/DX2 ! ! A30 A(1,6,16) 103.7851 98.0353 111.4178 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 1.7299 0.7128 1.7902 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.0457 179.8969 -179.0021 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 151.0162 -179.5712 122.9795 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -29.7594 -0.3871 -57.8129 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 108.4077 118.5235 98.5399 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -1.7299 -1.7902 -0.7128 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -151.0162 -122.9795 179.5712 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -70.8166 -60.6842 -80.6442 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 179.0457 179.0021 -179.8969 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 29.7594 57.8129 0.3871 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -117.9984 -120.4073 -115.0585 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 119.6828 119.5962 122.0918 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 117.9984 120.4073 115.0585 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -122.3188 -119.9965 -122.8497 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -119.6828 -119.5962 -122.0918 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 122.3188 119.9965 122.8497 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -108.4077 -118.5235 -98.5399 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 70.8166 60.6842 80.6442 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 1.7299 1.7902 0.7128 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -179.0457 -179.0021 179.8969 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 151.0162 122.9795 -179.5712 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -29.7594 -57.8129 -0.3871 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -1.7299 -0.7128 -1.7902 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -151.0162 179.5712 -122.9795 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 179.0457 -179.8969 179.0021 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 29.7594 0.3871 57.8129 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -108.4077 -98.5399 -118.5235 estimate D2E/DX2 ! ! D31 D(6,1,2,9) 70.8166 80.6442 60.6842 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,15) 117.9984 115.0585 120.4073 estimate D2E/DX2 ! ! D34 D(2,1,6,16) -119.6828 -122.0918 -119.5962 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -117.9984 -115.0585 -120.4073 estimate D2E/DX2 ! ! D36 D(7,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D37 D(7,1,6,16) 122.3188 122.8497 119.9965 estimate D2E/DX2 ! ! D38 D(8,1,6,5) 119.6828 122.0918 119.5962 estimate D2E/DX2 ! ! D39 D(8,1,6,15) -122.3188 -122.8497 -119.9965 estimate D2E/DX2 ! ! D40 D(8,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 108.4077 98.5399 118.5235 estimate D2E/DX2 ! ! D42 D(14,5,6,1) -70.8166 -80.6442 -60.6842 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 -7.703328 -1.333002 1.664516 2 6 0 -8.398797 -0.096480 1.646638 3 6 0 -7.925704 1.100358 1.049355 4 6 0 -9.699979 0.533914 -0.549910 5 6 0 -9.842083 -0.557255 0.345714 6 6 0 -9.477602 -1.899446 0.065250 7 1 0 -6.709373 -1.395135 1.213543 8 1 0 -7.849447 -2.047044 2.479420 9 1 0 -9.382224 -0.066661 2.120094 10 1 0 -6.938391 1.110894 0.580011 11 1 0 -8.226376 2.077506 1.436722 12 1 0 -9.305681 0.355127 -1.553777 13 1 0 -10.377217 1.390842 -0.501966 14 1 0 -10.253886 -0.344943 1.334410 15 1 0 -9.076663 -2.150902 -0.920245 16 1 0 -10.000288 -2.733708 0.540732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418797 0.000000 3 C 2.519745 1.418797 0.000000 4 C 3.517908 2.629695 2.454905 0.000000 5 C 2.629695 1.996945 2.629695 1.418797 0.000000 6 C 2.454905 2.629695 3.517908 2.519745 1.418797 7 H 1.093244 2.174450 2.780990 3.971740 3.356939 8 H 1.093287 2.190893 3.457895 4.388924 3.277617 9 H 2.151712 1.091869 2.151712 2.755101 1.897518 10 H 2.780990 2.174450 1.093244 3.039079 3.356939 11 H 3.457895 2.190893 1.093287 2.915629 3.277617 12 H 3.971740 3.356939 3.039079 1.093244 2.174450 13 H 4.388924 3.277617 2.915629 1.093287 2.190893 14 H 2.755101 1.897518 2.755101 2.151712 1.091869 15 H 3.039079 3.356939 3.971740 2.780990 2.174450 16 H 2.915629 3.277617 4.388924 3.457895 2.190893 6 7 8 9 10 6 C 0.000000 7 H 3.039079 0.000000 8 H 2.915629 1.824062 0.000000 9 H 2.755101 3.119425 2.529908 0.000000 10 H 3.971740 2.594994 3.796097 3.119425 0.000000 11 H 4.388924 3.796097 4.270973 2.529908 1.824062 12 H 2.780990 4.178791 4.915050 3.698796 3.275408 13 H 3.457895 4.915050 5.205511 3.160621 3.615878 14 H 2.151712 3.698796 3.160621 1.206041 3.698796 15 H 1.093244 3.275408 3.615878 3.698796 4.178791 16 H 1.093287 3.615878 2.975925 3.160621 4.915050 11 12 13 14 15 11 H 0.000000 12 H 3.615878 0.000000 13 H 2.975925 1.824062 0.000000 14 H 3.160621 3.119425 2.529908 0.000000 15 H 4.915050 2.594994 3.796097 3.119425 0.000000 16 H 5.205511 3.796097 4.270973 2.529908 1.824062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV'(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227453 1.259872 0.194363 2 6 0 0.998473 0.000000 -0.416598 3 6 0 1.227453 -1.259872 0.194363 4 6 0 -1.227453 -1.259872 0.194363 5 6 0 -0.998473 0.000000 -0.416598 6 6 0 -1.227453 1.259872 0.194363 7 1 0 1.637704 1.297497 1.207014 8 1 0 1.487963 2.135487 -0.406229 9 1 0 0.603020 0.000000 -1.434339 10 1 0 1.637704 -1.297497 1.207014 11 1 0 1.487963 -2.135487 -0.406229 12 1 0 -1.637704 -1.297497 1.207014 13 1 0 -1.487963 -2.135487 -0.406229 14 1 0 -0.603020 0.000000 -1.434339 15 1 0 -1.637704 1.297497 1.207014 16 1 0 -1.487963 2.135487 -0.406229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2820565 3.7890560 2.3174432 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4879887695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 22 15 NBsUse= 74 1.00D-06 NBFU= 22 15 22 15 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 (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) Virtual (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.415206434 A.U. after 11 cycles Convg = 0.4780D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17900 -11.17797 -11.17687 -11.17649 -11.17598 Alpha occ. eigenvalues -- -11.17571 -1.10850 -1.01519 -0.92286 -0.87823 Alpha occ. eigenvalues -- -0.82511 -0.70974 -0.66417 -0.60746 -0.60206 Alpha occ. eigenvalues -- -0.56707 -0.53989 -0.53475 -0.51162 -0.48769 Alpha occ. eigenvalues -- -0.44075 -0.26341 -0.25369 Alpha virt. eigenvalues -- 0.09408 0.11095 0.23670 0.29293 0.30375 Alpha virt. eigenvalues -- 0.31647 0.34691 0.34777 0.35831 0.35949 Alpha virt. eigenvalues -- 0.36750 0.39200 0.49026 0.50451 0.54148 Alpha virt. eigenvalues -- 0.58117 0.62198 0.83044 0.86460 0.94837 Alpha virt. eigenvalues -- 0.97399 0.97795 1.02919 1.04004 1.04069 Alpha virt. eigenvalues -- 1.04515 1.04797 1.10766 1.14829 1.21637 Alpha virt. eigenvalues -- 1.24730 1.24824 1.25180 1.30235 1.30922 Alpha virt. eigenvalues -- 1.34836 1.34969 1.35675 1.35687 1.36933 Alpha virt. eigenvalues -- 1.43312 1.45558 1.59684 1.61466 1.76077 Alpha virt. eigenvalues -- 1.76566 1.76834 2.05930 2.11154 2.31847 Alpha virt. eigenvalues -- 2.95096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257896 0.466094 -0.071118 -0.003854 -0.054708 0.034694 2 C 0.466094 5.855087 0.466094 -0.054708 -0.509134 -0.054708 3 C -0.071118 0.466094 5.257896 0.034694 -0.054708 -0.003854 4 C -0.003854 -0.054708 0.034694 5.257896 0.466094 -0.071118 5 C -0.054708 -0.509134 -0.054708 0.466094 5.855087 0.466094 6 C 0.034694 -0.054708 -0.003854 -0.071118 0.466094 5.257896 7 H 0.392786 -0.052111 0.000242 0.000114 0.001058 -0.000576 8 H 0.389087 -0.047375 0.001847 -0.000017 0.000635 -0.001288 9 H -0.045217 0.424360 -0.045217 0.002261 -0.053621 0.002261 10 H 0.000242 -0.052111 0.392786 -0.000576 0.001058 0.000114 11 H 0.001847 -0.047375 0.389087 -0.001288 0.000635 -0.000017 12 H 0.000114 0.001058 -0.000576 0.392786 -0.052111 0.000242 13 H -0.000017 0.000635 -0.001288 0.389087 -0.047375 0.001847 14 H 0.002261 -0.053621 0.002261 -0.045217 0.424360 -0.045217 15 H -0.000576 0.001058 0.000114 0.000242 -0.052111 0.392786 16 H -0.001288 0.000635 -0.000017 0.001847 -0.047375 0.389087 7 8 9 10 11 12 1 C 0.392786 0.389087 -0.045217 0.000242 0.001847 0.000114 2 C -0.052111 -0.047375 0.424360 -0.052111 -0.047375 0.001058 3 C 0.000242 0.001847 -0.045217 0.392786 0.389087 -0.000576 4 C 0.000114 -0.000017 0.002261 -0.000576 -0.001288 0.392786 5 C 0.001058 0.000635 -0.053621 0.001058 0.000635 -0.052111 6 C -0.000576 -0.001288 0.002261 0.000114 -0.000017 0.000242 7 H 0.474426 -0.026045 0.002069 0.001593 0.000009 -0.000015 8 H -0.026045 0.470732 -0.001333 0.000009 -0.000048 0.000001 9 H 0.002069 -0.001333 0.504901 0.002069 -0.001333 -0.000106 10 H 0.001593 0.000009 0.002069 0.474426 -0.026045 -0.000151 11 H 0.000009 -0.000048 -0.001333 -0.026045 0.470732 0.000008 12 H -0.000015 0.000001 -0.000106 -0.000151 0.000008 0.474426 13 H 0.000001 0.000000 0.000146 0.000008 -0.000105 -0.026045 14 H -0.000106 0.000146 -0.030750 -0.000106 0.000146 0.002069 15 H -0.000151 0.000008 -0.000106 -0.000015 0.000001 0.001593 16 H 0.000008 -0.000105 0.000146 0.000001 0.000000 0.000009 13 14 15 16 1 C -0.000017 0.002261 -0.000576 -0.001288 2 C 0.000635 -0.053621 0.001058 0.000635 3 C -0.001288 0.002261 0.000114 -0.000017 4 C 0.389087 -0.045217 0.000242 0.001847 5 C -0.047375 0.424360 -0.052111 -0.047375 6 C 0.001847 -0.045217 0.392786 0.389087 7 H 0.000001 -0.000106 -0.000151 0.000008 8 H 0.000000 0.000146 0.000008 -0.000105 9 H 0.000146 -0.030750 -0.000106 0.000146 10 H 0.000008 -0.000106 -0.000015 0.000001 11 H -0.000105 0.000146 0.000001 0.000000 12 H -0.026045 0.002069 0.001593 0.000009 13 H 0.470732 -0.001333 0.000009 -0.000048 14 H -0.001333 0.504901 0.002069 -0.001333 15 H 0.000009 0.002069 0.474426 -0.026045 16 H -0.000048 -0.001333 -0.026045 0.470732 Mulliken atomic charges: 1 1 C -0.368243 2 C -0.343877 3 C -0.368243 4 C -0.368243 5 C -0.343877 6 C -0.368243 7 H 0.206699 8 H 0.213748 9 H 0.239470 10 H 0.206699 11 H 0.213748 12 H 0.206699 13 H 0.213748 14 H 0.239470 15 H 0.206699 16 H 0.213748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052203 2 C -0.104407 3 C 0.052203 4 C 0.052203 5 C -0.104407 6 C 0.052203 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): = 604.9927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3788 Tot= 0.3788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8046 YY= -37.0271 ZZ= -36.9790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8677 YY= 1.9098 ZZ= 1.9579 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2380 XYY= 0.0000 XXY= 0.0000 XXZ= 6.7342 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4510 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.5333 YYYY= -335.5220 ZZZZ= -91.5352 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0084 XXZZ= -76.9833 YYZZ= -72.5098 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264879887695D+02 E-N=-9.906374010399D+02 KE= 2.308194293031D+02 Symmetry A1 KE= 7.409953319319D+01 Symmetry A2 KE= 3.948648342225D+01 Symmetry B1 KE= 7.643317102582D+01 Symmetry B2 KE= 4.080024166185D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004244839 0.041411272 0.006331748 2 6 0.133249886 0.035546458 0.092440353 3 6 0.002607242 -0.033567702 0.025286652 4 6 -0.012732542 -0.038464988 0.011459940 5 6 -0.104864550 -0.040472499 -0.122187170 6 6 -0.019584622 0.036513987 -0.007494964 7 1 -0.015023320 0.002108954 -0.001187386 8 1 -0.012195312 0.005076805 -0.017198348 9 1 0.066739281 0.015675052 0.037879188 10 1 -0.014378645 -0.004945412 0.000595978 11 1 -0.010398861 -0.014580887 -0.012228826 12 1 0.001731332 0.000197761 0.015116915 13 1 0.016843903 -0.005883529 0.012326791 14 1 -0.043883061 -0.019641560 -0.061831690 15 1 0.001086657 0.007252127 0.013333550 16 1 0.015047451 0.013774162 0.007357269 ------------------------------------------------------------------- Cartesian Forces: Max 0.133249886 RMS 0.040129302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101249460 RMS 0.036718395 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 --- 0.05067 0.01780 0.01840 0.01840 0.03201 Eigenvalues --- 0.03253 0.03712 0.03862 0.04988 0.04988 Eigenvalues --- 0.05027 0.00732 0.05115 0.06021 0.07400 Eigenvalues --- 0.07571 0.07668 0.08139 0.08356 0.08820 Eigenvalues --- 0.08820 0.10057 0.10187 0.12546 0.15994 Eigenvalues --- 0.15999 0.17461 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.34598 0.38208 0.40621 Eigenvalues --- 0.41943 0.426421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05455 0.00302 0.00411 -0.05455 0.00000 R6 R7 R8 R9 R10 1 0.57845 -0.00302 -0.00411 -0.05455 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05455 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57845 -0.02438 -0.02572 -0.02795 0.00000 A5 A6 A7 A8 A9 1 -0.00946 0.00946 -0.11263 0.02438 0.02572 A10 A11 A12 A13 A14 1 -0.00002 -0.04003 0.02795 -0.11263 -0.00002 A15 A16 A17 A18 A19 1 -0.04003 0.02438 0.02572 0.02795 0.00000 A20 A21 A22 A23 A24 1 0.00946 -0.00946 -0.02438 -0.02572 -0.02795 A25 A26 A27 A28 A29 1 0.11263 0.00002 0.04003 0.11263 0.00002 A30 D1 D2 D3 D4 1 0.04003 0.00458 0.00465 -0.16849 -0.16842 D5 D6 D7 D8 D9 1 -0.05535 0.00458 -0.16849 -0.05528 0.00465 D10 D11 D12 D13 D14 1 -0.16842 0.00000 0.01554 0.00714 -0.01554 D15 D16 D17 D18 D19 1 0.00000 -0.00840 -0.00714 0.00840 0.00000 D20 D21 D22 D23 D24 1 0.05535 0.05528 -0.00458 -0.00465 0.16849 D25 D26 D27 D28 D29 1 0.16842 -0.00458 0.16849 -0.00465 0.16842 D30 D31 D32 D33 D34 1 -0.05535 -0.05528 0.00000 0.01554 0.00714 D35 D36 D37 D38 D39 1 -0.01554 0.00000 -0.00840 -0.00714 0.00840 D40 D41 D42 1 0.00000 0.05535 0.05528 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05455 0.05455 0.00000 0.05067 2 R2 0.00302 0.00302 0.00000 0.01780 3 R3 0.00411 0.00411 0.03453 0.01840 4 R4 -0.05455 -0.05455 0.00000 0.01840 5 R5 0.00000 0.00000 0.07024 0.03201 6 R6 0.57845 0.57845 0.00000 0.03253 7 R7 -0.00302 -0.00302 0.00000 0.03712 8 R8 -0.00411 -0.00411 0.07159 0.03862 9 R9 -0.05455 -0.05455 0.00000 0.04988 10 R10 -0.00302 -0.00302 0.00835 0.04988 11 R11 -0.00411 -0.00411 0.00000 0.05027 12 R12 0.05455 0.05455 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05115 14 R14 0.00302 0.00302 0.00000 0.06021 15 R15 0.00411 0.00411 0.00000 0.07400 16 R16 -0.57845 -0.57845 -0.00395 0.07571 17 A1 -0.02438 -0.02438 0.00000 0.07668 18 A2 -0.02572 -0.02572 0.00000 0.08139 19 A3 -0.02795 -0.02795 -0.00665 0.08356 20 A4 0.00000 0.00000 0.00000 0.08820 21 A5 -0.00946 -0.00946 0.00000 0.08820 22 A6 0.00946 0.00946 0.00000 0.10057 23 A7 -0.11263 -0.11263 -0.08473 0.10187 24 A8 0.02438 0.02438 0.00000 0.12546 25 A9 0.02572 0.02572 0.00000 0.15994 26 A10 -0.00002 -0.00002 0.00000 0.15999 27 A11 -0.04003 -0.04003 0.00000 0.17461 28 A12 0.02795 0.02795 0.06528 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 -0.00002 -0.00002 -0.00785 0.34436 31 A15 -0.04003 -0.04003 -0.01215 0.34436 32 A16 0.02438 0.02438 -0.00104 0.34436 33 A17 0.02572 0.02572 0.00000 0.34440 34 A18 0.02795 0.02795 -0.00027 0.34440 35 A19 0.00000 0.00000 -0.00939 0.34440 36 A20 0.00946 0.00946 -0.00940 0.34440 37 A21 -0.00946 -0.00946 -0.02908 0.34598 38 A22 -0.02438 -0.02438 -0.00949 0.34598 39 A23 -0.02572 -0.02572 0.00000 0.38208 40 A24 -0.02795 -0.02795 0.00000 0.40621 41 A25 0.11263 0.11263 0.00000 0.41943 42 A26 0.00002 0.00002 -0.07427 0.42642 43 A27 0.04003 0.04003 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00002 0.00002 0.000001000.00000 46 A30 0.04003 0.04003 0.000001000.00000 47 D1 0.00458 0.00458 0.000001000.00000 48 D2 0.00465 0.00465 0.000001000.00000 49 D3 -0.16849 -0.16849 0.000001000.00000 50 D4 -0.16842 -0.16842 0.000001000.00000 51 D5 -0.05535 -0.05535 0.000001000.00000 52 D6 0.00458 0.00458 0.000001000.00000 53 D7 -0.16849 -0.16849 0.000001000.00000 54 D8 -0.05528 -0.05528 0.000001000.00000 55 D9 0.00465 0.00465 0.000001000.00000 56 D10 -0.16842 -0.16842 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01554 0.01554 0.000001000.00000 59 D13 0.00714 0.00714 0.000001000.00000 60 D14 -0.01554 -0.01554 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.00840 -0.00840 0.000001000.00000 63 D17 -0.00714 -0.00714 0.000001000.00000 64 D18 0.00840 0.00840 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.05535 0.05535 0.000001000.00000 67 D21 0.05528 0.05528 0.000001000.00000 68 D22 -0.00458 -0.00458 0.000001000.00000 69 D23 -0.00465 -0.00465 0.000001000.00000 70 D24 0.16849 0.16849 0.000001000.00000 71 D25 0.16842 0.16842 0.000001000.00000 72 D26 -0.00458 -0.00458 0.000001000.00000 73 D27 0.16849 0.16849 0.000001000.00000 74 D28 -0.00465 -0.00465 0.000001000.00000 75 D29 0.16842 0.16842 0.000001000.00000 76 D30 -0.05535 -0.05535 0.000001000.00000 77 D31 -0.05528 -0.05528 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01554 0.01554 0.000001000.00000 80 D34 0.00714 0.00714 0.000001000.00000 81 D35 -0.01554 -0.01554 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00840 -0.00840 0.000001000.00000 84 D38 -0.00714 -0.00714 0.000001000.00000 85 D39 0.00840 0.00840 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.05535 0.05535 0.000001000.00000 88 D42 0.05528 0.05528 0.000001000.00000 RFO step: Lambda0=5.066552458D-02 Lambda=-1.27178950D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05345643 RMS(Int)= 0.00130353 Iteration 2 RMS(Cart)= 0.00168044 RMS(Int)= 0.00026932 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00026931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68114 -0.07427 0.00000 -0.02609 -0.02520 2.65594 R2 2.06593 -0.01329 0.00000 -0.00534 -0.00534 2.06059 R3 2.06601 -0.01450 0.00000 -0.00584 -0.00584 2.06017 R4 2.68114 -0.07427 0.00000 -0.02425 -0.02520 2.65594 R5 2.06333 -0.04326 0.00000 -0.01715 -0.01715 2.04618 R6 4.63910 0.10125 0.00000 0.10477 0.12437 4.76347 R7 2.06593 -0.01329 0.00000 -0.00524 -0.00534 2.06059 R8 2.06601 -0.01450 0.00000 -0.00570 -0.00584 2.06017 R9 2.68114 -0.07427 0.00000 -0.02425 -0.02520 2.65594 R10 2.06593 -0.01329 0.00000 -0.00524 -0.00534 2.06059 R11 2.06601 -0.01450 0.00000 -0.00570 -0.00584 2.06017 R12 2.68114 -0.07427 0.00000 -0.02609 -0.02520 2.65594 R13 2.06333 -0.04326 0.00000 -0.01715 -0.01715 2.04618 R14 2.06593 -0.01329 0.00000 -0.00534 -0.00534 2.06059 R15 2.06601 -0.01450 0.00000 -0.00584 -0.00584 2.06017 R16 4.63910 0.10125 0.00000 0.12436 0.12437 4.76347 A1 2.08288 -0.00965 0.00000 -0.00616 -0.00573 2.07715 A2 2.10957 -0.00612 0.00000 -0.00411 -0.00433 2.10525 A3 1.97346 0.01238 0.00000 0.00718 0.00702 1.98048 A4 2.18590 0.06010 0.00000 0.02749 0.02690 2.21279 A5 2.04861 -0.03018 0.00000 -0.01372 -0.01363 2.03497 A6 2.04861 -0.03018 0.00000 -0.01404 -0.01363 2.03497 A7 1.40870 0.04588 0.00000 0.04110 0.03683 1.44552 A8 2.08288 -0.00965 0.00000 -0.00699 -0.00573 2.07715 A9 2.10957 -0.00612 0.00000 -0.00498 -0.00433 2.10525 A10 1.95547 -0.05513 0.00000 -0.04224 -0.04218 1.91329 A11 1.81139 0.01331 0.00000 0.01100 0.00992 1.82132 A12 1.97346 0.01238 0.00000 0.00623 0.00702 1.98048 A13 1.40870 0.04588 0.00000 0.04110 0.03683 1.44552 A14 1.95547 -0.05513 0.00000 -0.04224 -0.04218 1.91329 A15 1.81139 0.01331 0.00000 0.01100 0.00992 1.82132 A16 2.08288 -0.00965 0.00000 -0.00699 -0.00573 2.07715 A17 2.10957 -0.00612 0.00000 -0.00498 -0.00433 2.10525 A18 1.97346 0.01238 0.00000 0.00623 0.00702 1.98048 A19 2.18590 0.06010 0.00000 0.02749 0.02690 2.21279 A20 2.04861 -0.03018 0.00000 -0.01404 -0.01363 2.03497 A21 2.04861 -0.03018 0.00000 -0.01372 -0.01363 2.03497 A22 2.08288 -0.00965 0.00000 -0.00616 -0.00573 2.07715 A23 2.10957 -0.00612 0.00000 -0.00411 -0.00433 2.10525 A24 1.97346 0.01238 0.00000 0.00718 0.00702 1.98048 A25 1.40870 0.04588 0.00000 0.03729 0.03683 1.44552 A26 1.95547 -0.05513 0.00000 -0.04224 -0.04218 1.91329 A27 1.81139 0.01331 0.00000 0.00964 0.00992 1.82132 A28 1.40870 0.04588 0.00000 0.03729 0.03683 1.44552 A29 1.95547 -0.05513 0.00000 -0.04224 -0.04218 1.91329 A30 1.81139 0.01331 0.00000 0.00964 0.00992 1.82132 D1 0.03019 0.03253 0.00000 0.04305 0.03848 0.06868 D2 -3.12494 0.00821 0.00000 0.01893 0.01881 -3.10613 D3 2.63573 0.02903 0.00000 0.03862 0.03422 2.66995 D4 -0.51940 0.00471 0.00000 0.01451 0.01454 -0.50486 D5 1.89207 -0.07139 0.00000 -0.06976 -0.06716 1.82492 D6 -0.03019 -0.03253 0.00000 -0.04320 -0.03848 -0.06868 D7 -2.63573 -0.02903 0.00000 -0.03292 -0.03422 -2.66995 D8 -1.23598 -0.04706 0.00000 -0.04564 -0.04748 -1.28346 D9 3.12494 -0.00821 0.00000 -0.01909 -0.01881 3.10613 D10 0.51940 -0.00471 0.00000 -0.00880 -0.01454 0.50486 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05946 -0.00497 0.00000 -0.00646 -0.00523 -2.06470 D13 2.08886 0.00173 0.00000 0.00211 0.00289 2.09175 D14 2.05946 0.00497 0.00000 0.00646 0.00523 2.06470 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.13487 0.00671 0.00000 0.00857 0.00813 -2.12674 D17 -2.08886 -0.00173 0.00000 -0.00211 -0.00289 -2.09175 D18 2.13487 -0.00671 0.00000 -0.00857 -0.00813 2.12674 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.89207 0.07139 0.00000 0.06976 0.06716 -1.82492 D21 1.23598 0.04706 0.00000 0.04564 0.04748 1.28346 D22 0.03019 0.03253 0.00000 0.04320 0.03848 0.06868 D23 -3.12494 0.00821 0.00000 0.01909 0.01881 -3.10613 D24 2.63573 0.02903 0.00000 0.03292 0.03422 2.66995 D25 -0.51940 0.00471 0.00000 0.00880 0.01454 -0.50486 D26 -0.03019 -0.03253 0.00000 -0.04305 -0.03848 -0.06868 D27 -2.63573 -0.02903 0.00000 -0.03862 -0.03422 -2.66995 D28 3.12494 -0.00821 0.00000 -0.01893 -0.01881 3.10613 D29 0.51940 -0.00471 0.00000 -0.01451 -0.01454 0.50486 D30 -1.89207 0.07139 0.00000 0.07163 0.06716 -1.82492 D31 1.23598 0.04706 0.00000 0.04751 0.04748 1.28346 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.05946 0.00497 0.00000 0.00593 0.00523 2.06470 D34 -2.08886 -0.00173 0.00000 -0.00235 -0.00289 -2.09175 D35 -2.05946 -0.00497 0.00000 -0.00593 -0.00523 -2.06470 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.13487 -0.00671 0.00000 -0.00828 -0.00813 2.12674 D38 2.08886 0.00173 0.00000 0.00235 0.00289 2.09175 D39 -2.13487 0.00671 0.00000 0.00828 0.00813 -2.12674 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.89207 -0.07139 0.00000 -0.07163 -0.06716 1.82492 D42 -1.23598 -0.04706 0.00000 -0.04751 -0.04748 -1.28346 Item Value Threshold Converged? Maximum Force 0.101249 0.000450 NO RMS Force 0.036718 0.000300 NO Maximum Displacement 0.217035 0.001800 NO RMS Displacement 0.054217 0.001200 NO Predicted change in Energy=-9.204709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.682815 -1.321742 1.688284 2 6 0 -8.334990 -0.076823 1.701329 3 6 0 -7.904616 1.105319 1.074716 4 6 0 -9.726459 0.523689 -0.567426 5 6 0 -9.902994 -0.577414 0.287988 6 6 0 -9.504658 -1.903372 0.046142 7 1 0 -6.710723 -1.404433 1.201237 8 1 0 -7.820279 -2.029249 2.506248 9 1 0 -9.281803 -0.031046 2.224673 10 1 0 -6.940774 1.112905 0.564846 11 1 0 -8.195785 2.079732 1.467486 12 1 0 -9.291965 0.362279 -1.554430 13 1 0 -10.408297 1.373379 -0.526790 14 1 0 -10.368736 -0.378054 1.244951 15 1 0 -9.061914 -2.155060 -0.918039 16 1 0 -10.032791 -2.735602 0.511972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405463 0.000000 3 C 2.513223 1.405463 0.000000 4 C 3.559540 2.728378 2.520721 0.000000 5 C 2.728378 2.169507 2.728378 1.405463 0.000000 6 C 2.520721 2.728378 3.559540 2.513223 1.405463 7 H 1.090420 2.156590 2.782129 3.992554 3.421779 8 H 1.090196 2.173658 3.447015 4.427018 3.371380 9 H 2.123764 1.082793 2.123764 2.881192 2.105979 10 H 2.782129 2.156590 1.090420 3.064189 3.421779 11 H 3.447015 2.173658 1.090196 2.984141 3.371380 12 H 3.992554 3.421779 3.064189 1.090420 2.156590 13 H 4.427018 3.371380 2.984141 1.090196 2.173658 14 H 2.881192 2.105979 2.881192 2.123764 1.082793 15 H 3.064189 3.421779 3.992554 2.782129 2.156590 16 H 2.984141 3.371380 4.427018 3.447015 2.173658 6 7 8 9 10 6 C 0.000000 7 H 3.064189 0.000000 8 H 2.984141 1.823339 0.000000 9 H 2.881192 3.089347 2.491616 0.000000 10 H 3.992554 2.606705 3.796802 3.089347 0.000000 11 H 4.427018 3.796802 4.254851 2.491616 1.823339 12 H 2.782129 4.168666 4.937041 3.799530 3.253132 13 H 3.447015 4.937041 5.241664 3.288153 3.644617 14 H 2.123764 3.799530 3.288153 1.503893 3.799530 15 H 1.090420 3.253132 3.644617 3.799530 4.168666 16 H 1.090196 3.644617 3.061255 3.288153 4.937041 11 12 13 14 15 11 H 0.000000 12 H 3.644617 0.000000 13 H 3.061255 1.823339 0.000000 14 H 3.288153 3.089347 2.491616 0.000000 15 H 4.937041 2.606705 3.796802 3.089347 0.000000 16 H 5.241664 3.796802 4.254851 2.491616 1.823339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Omega: Change in point group or standard orientation. Old FWG=C02V [SGV'(C2H2),X(C4H8)] New FWG=C02V [SGV(C2H2),X(C4H8)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256611 1.260361 0.191525 2 6 0 0.000000 1.084753 -0.412971 3 6 0 1.256611 1.260361 0.191525 4 6 0 1.256611 -1.260361 0.191525 5 6 0 0.000000 -1.084753 -0.412971 6 6 0 -1.256611 -1.260361 0.191525 7 1 0 -1.303352 1.626566 1.217548 8 1 0 -2.127425 1.530628 -0.406109 9 1 0 0.000000 0.751946 -1.443350 10 1 0 1.303352 1.626566 1.217548 11 1 0 2.127425 1.530628 -0.406109 12 1 0 1.303352 -1.626566 1.217548 13 1 0 2.127425 -1.530628 -0.406109 14 1 0 0.000000 -0.751946 -1.443350 15 1 0 -1.303352 -1.626566 1.217548 16 1 0 -2.127425 -1.530628 -0.406109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2981242 3.5482293 2.2299942 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9790905247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (?A) (B2) (B2) (?A) (?A) (A1) (B2) (?A) (?A) (B2) (B2) (?A) (B2) (?A) (?A) (B2) (B2) (?A) (B2) (B2) (?A) (?A) (?A) Virtual (B2) (B2) (B2) (B2) (?A) (?A) (?A) (B2) (B2) (?A) (?A) (B2) (?A) (B2) (?A) (?A) (B2) (B2) (?A) (?A) (B2) (?A) (?A) (B2) (?A) (B2) (B2) (B2) (?A) (?A) (B2) (?A) (B2) (B2) (?A) (B2) (?A) (?A) (B2) (?A) (B2) (?A) (B2) (B2) (B2) (?A) (?A) (B2) (?A) (B2) (?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= 4895732. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.485803212 A.U. after 12 cycles Convg = 0.8616D-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 -0.002865887 0.032467960 -0.000254157 2 6 0.083823803 0.022053078 0.056932472 3 6 0.002724079 -0.028700200 0.015209337 4 6 -0.004871658 -0.031125173 0.008362827 5 6 -0.064716497 -0.025368993 -0.076956246 6 6 -0.010461618 0.030042986 -0.007100672 7 1 -0.012592060 0.000701633 -0.000703268 8 1 -0.011825360 0.003558563 -0.015754080 9 1 0.031382837 0.007251098 0.017338111 10 1 -0.012246006 -0.003085071 0.000254028 11 1 -0.010355701 -0.012523200 -0.011688566 12 1 0.001337477 0.001251507 0.012497669 13 1 0.015646913 -0.004221762 0.011749228 14 1 -0.020148997 -0.009200638 -0.029110774 15 1 0.000991416 0.005038212 0.011540380 16 1 0.014177257 0.011860001 0.007683712 ------------------------------------------------------------------- Cartesian Forces: Max 0.083823803 RMS 0.025279701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050919652 RMS 0.020271141 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 --- 0.05081 0.01804 0.01843 0.02023 0.03190 Eigenvalues --- 0.03426 0.04002 0.00687 0.05147 0.05236 Eigenvalues --- 0.05241 0.05347 0.06039 0.07027 0.07348 Eigenvalues --- 0.07731 0.07779 0.07995 0.08394 0.08512 Eigenvalues --- 0.08605 0.10173 0.12285 0.15988 0.15992 Eigenvalues --- 0.16792 0.17632 0.32946 0.34423 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.38442 0.40690 0.40729 Eigenvalues --- 0.42036 0.631881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05457 0.00302 0.00411 -0.05457 0.00000 R6 R7 R8 R9 R10 1 0.57930 -0.00302 -0.00411 -0.05457 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05457 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57930 -0.02288 -0.02879 -0.02777 0.00000 A5 A6 A7 A8 A9 1 -0.00938 0.00938 -0.11251 0.02288 0.02879 A10 A11 A12 A13 A14 1 0.00043 -0.04160 0.02777 -0.11251 0.00043 A15 A16 A17 A18 A19 1 -0.04160 0.02288 0.02879 0.02777 0.00000 A20 A21 A22 A23 A24 1 0.00938 -0.00938 -0.02288 -0.02879 -0.02777 A25 A26 A27 A28 A29 1 0.11251 -0.00043 0.04160 0.11251 -0.00043 A30 D1 D2 D3 D4 1 0.04160 0.00481 0.00496 -0.16791 -0.16775 D5 D6 D7 D8 D9 1 -0.05455 0.00481 -0.16791 -0.05439 0.00496 D10 D11 D12 D13 D14 1 -0.16775 0.00000 0.01360 0.00459 -0.01360 D15 D16 D17 D18 D19 1 0.00000 -0.00901 -0.00459 0.00901 0.00000 D20 D21 D22 D23 D24 1 0.05455 0.05439 -0.00481 -0.00496 0.16791 D25 D26 D27 D28 D29 1 0.16775 -0.00481 0.16791 -0.00496 0.16775 D30 D31 D32 D33 D34 1 -0.05455 -0.05439 0.00000 0.01360 0.00459 D35 D36 D37 D38 D39 1 -0.01360 0.00000 -0.00901 -0.00459 0.00901 D40 D41 D42 1 0.00000 0.05455 0.05439 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.05457 0.00000 0.05081 2 R2 0.00302 0.00302 0.00000 0.01804 3 R3 0.00411 0.00411 0.00000 0.01843 4 R4 -0.05457 -0.05457 -0.00265 0.02023 5 R5 0.00000 0.00000 0.00000 0.03190 6 R6 0.57930 0.57930 -0.01383 0.03426 7 R7 -0.00302 -0.00302 0.00000 0.04002 8 R8 -0.00411 -0.00411 0.00000 0.00687 9 R9 -0.05457 -0.05457 0.01445 0.05147 10 R10 -0.00302 -0.00302 0.00000 0.05236 11 R11 -0.00411 -0.00411 0.00000 0.05241 12 R12 0.05457 0.05457 0.00000 0.05347 13 R13 0.00000 0.00000 0.00000 0.06039 14 R14 0.00302 0.00302 0.00548 0.07027 15 R15 0.00411 0.00411 0.00000 0.07348 16 R16 -0.57930 -0.57930 0.00326 0.07731 17 A1 -0.02288 -0.02288 0.00000 0.07779 18 A2 -0.02879 -0.02879 0.00000 0.07995 19 A3 -0.02777 -0.02777 0.01106 0.08394 20 A4 0.00000 0.00000 0.00000 0.08512 21 A5 -0.00938 -0.00938 0.00000 0.08605 22 A6 0.00938 0.00938 0.00000 0.10173 23 A7 -0.11251 -0.11251 0.00000 0.12285 24 A8 0.02288 0.02288 0.00000 0.15988 25 A9 0.02879 0.02879 0.00000 0.15992 26 A10 0.00043 0.00043 -0.02318 0.16792 27 A11 -0.04160 -0.04160 0.00000 0.17632 28 A12 0.02777 0.02777 0.00515 0.32946 29 A13 -0.11251 -0.11251 -0.01611 0.34423 30 A14 0.00043 0.00043 0.00000 0.34433 31 A15 -0.04160 -0.04160 0.00000 0.34436 32 A16 0.02288 0.02288 0.00000 0.34436 33 A17 0.02879 0.02879 -0.00254 0.34439 34 A18 0.02777 0.02777 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00938 0.00938 0.00000 0.34440 37 A21 -0.00938 -0.00938 0.00000 0.34598 38 A22 -0.02288 -0.02288 0.00000 0.38442 39 A23 -0.02879 -0.02879 -0.01977 0.40690 40 A24 -0.02777 -0.02777 0.00000 0.40729 41 A25 0.11251 0.11251 0.00000 0.42036 42 A26 -0.00043 -0.00043 0.08514 0.63188 43 A27 0.04160 0.04160 0.000001000.00000 44 A28 0.11251 0.11251 0.000001000.00000 45 A29 -0.00043 -0.00043 0.000001000.00000 46 A30 0.04160 0.04160 0.000001000.00000 47 D1 0.00481 0.00481 0.000001000.00000 48 D2 0.00496 0.00496 0.000001000.00000 49 D3 -0.16791 -0.16791 0.000001000.00000 50 D4 -0.16775 -0.16775 0.000001000.00000 51 D5 -0.05455 -0.05455 0.000001000.00000 52 D6 0.00481 0.00481 0.000001000.00000 53 D7 -0.16791 -0.16791 0.000001000.00000 54 D8 -0.05439 -0.05439 0.000001000.00000 55 D9 0.00496 0.00496 0.000001000.00000 56 D10 -0.16775 -0.16775 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01360 0.01360 0.000001000.00000 59 D13 0.00459 0.00459 0.000001000.00000 60 D14 -0.01360 -0.01360 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.00901 -0.00901 0.000001000.00000 63 D17 -0.00459 -0.00459 0.000001000.00000 64 D18 0.00901 0.00901 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.05455 0.05455 0.000001000.00000 67 D21 0.05439 0.05439 0.000001000.00000 68 D22 -0.00481 -0.00481 0.000001000.00000 69 D23 -0.00496 -0.00496 0.000001000.00000 70 D24 0.16791 0.16791 0.000001000.00000 71 D25 0.16775 0.16775 0.000001000.00000 72 D26 -0.00481 -0.00481 0.000001000.00000 73 D27 0.16791 0.16791 0.000001000.00000 74 D28 -0.00496 -0.00496 0.000001000.00000 75 D29 0.16775 0.16775 0.000001000.00000 76 D30 -0.05455 -0.05455 0.000001000.00000 77 D31 -0.05439 -0.05439 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01360 0.01360 0.000001000.00000 80 D34 0.00459 0.00459 0.000001000.00000 81 D35 -0.01360 -0.01360 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00901 -0.00901 0.000001000.00000 84 D38 -0.00459 -0.00459 0.000001000.00000 85 D39 0.00901 0.00901 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.05455 0.05455 0.000001000.00000 88 D42 0.05439 0.05439 0.000001000.00000 RFO step: Lambda0=5.080933767D-02 Lambda=-2.34108336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.03766262 RMS(Int)= 0.00111947 Iteration 2 RMS(Cart)= 0.00118715 RMS(Int)= 0.00047540 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00047540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65594 -0.05092 0.00000 -0.03396 -0.03324 2.62270 R2 2.06059 -0.01096 0.00000 -0.01120 -0.01120 2.04940 R3 2.06017 -0.01264 0.00000 -0.01368 -0.01368 2.04649 R4 2.65594 -0.05092 0.00000 -0.03231 -0.03324 2.62270 R5 2.04618 -0.01876 0.00000 0.00007 0.00007 2.04625 R6 4.76347 0.04707 0.00000 -0.01607 0.00136 4.76483 R7 2.06059 -0.01096 0.00000 -0.01111 -0.01120 2.04940 R8 2.06017 -0.01264 0.00000 -0.01356 -0.01368 2.04649 R9 2.65594 -0.05092 0.00000 -0.03231 -0.03324 2.62270 R10 2.06059 -0.01096 0.00000 -0.01111 -0.01120 2.04940 R11 2.06017 -0.01264 0.00000 -0.01356 -0.01368 2.04649 R12 2.65594 -0.05092 0.00000 -0.03396 -0.03324 2.62270 R13 2.04618 -0.01876 0.00000 0.00007 0.00007 2.04625 R14 2.06059 -0.01096 0.00000 -0.01120 -0.01120 2.04940 R15 2.06017 -0.01264 0.00000 -0.01368 -0.01368 2.04649 R16 4.76347 0.04707 0.00000 0.00138 0.00136 4.76483 A1 2.07715 -0.00356 0.00000 0.00388 0.00377 2.08092 A2 2.10525 -0.00341 0.00000 0.00199 0.00216 2.10740 A3 1.98048 0.00801 0.00000 0.01471 0.01375 1.99423 A4 2.21279 0.02064 0.00000 -0.02830 -0.02959 2.18321 A5 2.03497 -0.01055 0.00000 0.01337 0.01304 2.04802 A6 2.03497 -0.01055 0.00000 0.01308 0.01304 2.04802 A7 1.44552 0.02247 0.00000 0.03126 0.02918 1.47470 A8 2.07715 -0.00356 0.00000 0.00319 0.00377 2.08092 A9 2.10525 -0.00341 0.00000 0.00113 0.00216 2.10740 A10 1.91329 -0.03019 0.00000 -0.03581 -0.03631 1.87699 A11 1.82132 0.00431 0.00000 -0.03101 -0.03306 1.78826 A12 1.98048 0.00801 0.00000 0.01387 0.01375 1.99423 A13 1.44552 0.02247 0.00000 0.03126 0.02918 1.47470 A14 1.91329 -0.03019 0.00000 -0.03581 -0.03631 1.87699 A15 1.82132 0.00431 0.00000 -0.03101 -0.03306 1.78826 A16 2.07715 -0.00356 0.00000 0.00319 0.00377 2.08092 A17 2.10525 -0.00341 0.00000 0.00113 0.00216 2.10740 A18 1.98048 0.00801 0.00000 0.01387 0.01375 1.99423 A19 2.21279 0.02064 0.00000 -0.02830 -0.02959 2.18321 A20 2.03497 -0.01055 0.00000 0.01308 0.01304 2.04802 A21 2.03497 -0.01055 0.00000 0.01337 0.01304 2.04802 A22 2.07715 -0.00356 0.00000 0.00388 0.00377 2.08092 A23 2.10525 -0.00341 0.00000 0.00199 0.00216 2.10740 A24 1.98048 0.00801 0.00000 0.01471 0.01375 1.99423 A25 1.44552 0.02247 0.00000 0.02787 0.02918 1.47470 A26 1.91329 -0.03019 0.00000 -0.03580 -0.03631 1.87699 A27 1.82132 0.00431 0.00000 -0.03226 -0.03306 1.78826 A28 1.44552 0.02247 0.00000 0.02787 0.02918 1.47470 A29 1.91329 -0.03019 0.00000 -0.03580 -0.03631 1.87699 A30 1.82132 0.00431 0.00000 -0.03226 -0.03306 1.78826 D1 0.06868 0.01784 0.00000 0.04630 0.04216 0.11084 D2 -3.10613 0.00059 0.00000 -0.02289 -0.02272 -3.12885 D3 2.66995 0.02239 0.00000 0.09332 0.08893 2.75888 D4 -0.50486 0.00514 0.00000 0.02412 0.02405 -0.48081 D5 1.82492 -0.04039 0.00000 -0.07031 -0.06752 1.75740 D6 -0.06868 -0.01784 0.00000 -0.04645 -0.04216 -0.11084 D7 -2.66995 -0.02239 0.00000 -0.08826 -0.08893 -2.75888 D8 -1.28346 -0.02314 0.00000 -0.00111 -0.00264 -1.28610 D9 3.10613 -0.00059 0.00000 0.02274 0.02272 3.12885 D10 0.50486 -0.00514 0.00000 -0.01906 -0.02405 0.48081 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.06470 -0.00232 0.00000 -0.01217 -0.01133 -2.07602 D13 2.09175 0.00149 0.00000 0.00808 0.00806 2.09981 D14 2.06470 0.00232 0.00000 0.01217 0.01133 2.07602 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.12674 0.00381 0.00000 0.02025 0.01939 -2.10735 D17 -2.09175 -0.00149 0.00000 -0.00808 -0.00806 -2.09981 D18 2.12674 -0.00381 0.00000 -0.02025 -0.01939 2.10735 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.82492 0.04039 0.00000 0.07031 0.06752 -1.75740 D21 1.28346 0.02314 0.00000 0.00111 0.00264 1.28610 D22 0.06868 0.01784 0.00000 0.04645 0.04216 0.11084 D23 -3.10613 0.00059 0.00000 -0.02274 -0.02272 -3.12885 D24 2.66995 0.02239 0.00000 0.08826 0.08893 2.75888 D25 -0.50486 0.00514 0.00000 0.01906 0.02405 -0.48081 D26 -0.06868 -0.01784 0.00000 -0.04630 -0.04216 -0.11084 D27 -2.66995 -0.02239 0.00000 -0.09332 -0.08893 -2.75888 D28 3.10613 -0.00059 0.00000 0.02289 0.02272 3.12885 D29 0.50486 -0.00514 0.00000 -0.02412 -0.02405 0.48081 D30 -1.82492 0.04039 0.00000 0.07195 0.06752 -1.75740 D31 1.28346 0.02314 0.00000 0.00275 0.00264 1.28610 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.06470 0.00232 0.00000 0.01176 0.01133 2.07602 D34 -2.09175 -0.00149 0.00000 -0.00821 -0.00806 -2.09981 D35 -2.06470 -0.00232 0.00000 -0.01176 -0.01133 -2.07602 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.12674 -0.00381 0.00000 -0.01998 -0.01939 2.10735 D38 2.09175 0.00149 0.00000 0.00821 0.00806 2.09981 D39 -2.12674 0.00381 0.00000 0.01998 0.01939 -2.10735 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.82492 -0.04039 0.00000 -0.07195 -0.06752 1.75740 D42 -1.28346 -0.02314 0.00000 -0.00275 -0.00264 -1.28610 Item Value Threshold Converged? Maximum Force 0.050920 0.000450 NO RMS Force 0.020271 0.000300 NO Maximum Displacement 0.118085 0.001800 NO RMS Displacement 0.037565 0.001200 NO Predicted change in Energy=-3.009632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.686447 -1.297168 1.684161 2 6 0 -8.320395 -0.064111 1.746338 3 6 0 -7.903825 1.081494 1.082828 4 6 0 -9.726187 0.499698 -0.559782 5 6 0 -9.950271 -0.584455 0.277229 6 6 0 -9.508809 -1.878964 0.041551 7 1 0 -6.738625 -1.379648 1.163624 8 1 0 -7.831202 -2.034079 2.464420 9 1 0 -9.259024 -0.013990 2.283908 10 1 0 -6.962396 1.068969 0.544607 11 1 0 -8.205559 2.062326 1.428837 12 1 0 -9.257285 0.336317 -1.523921 13 1 0 -10.365659 1.372705 -0.518197 14 1 0 -10.431224 -0.388219 1.227330 15 1 0 -9.033514 -2.112300 -0.904903 16 1 0 -9.991302 -2.723699 0.517386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387871 0.000000 3 C 2.463105 1.387871 0.000000 4 C 3.524847 2.759043 2.521439 0.000000 5 C 2.759043 2.255113 2.759043 1.387871 0.000000 6 C 2.521439 2.759043 3.524847 2.463105 1.387871 7 H 1.084494 2.138268 2.724232 3.927797 3.425303 8 H 1.082957 2.153074 3.408939 4.376846 3.372783 9 H 2.116422 1.082828 2.116422 2.927232 2.197729 10 H 2.724232 2.138268 1.084494 3.030228 3.425303 11 H 3.408939 2.153074 1.082957 2.951053 3.372783 12 H 3.927797 3.425303 3.030228 1.084494 2.138268 13 H 4.376846 3.372783 2.951053 1.082957 2.153074 14 H 2.927232 2.197729 2.927232 2.116422 1.082828 15 H 3.030228 3.425303 3.927797 2.724232 2.138268 16 H 2.951053 3.372783 4.376846 3.408939 2.153074 6 7 8 9 10 6 C 0.000000 7 H 3.030228 0.000000 8 H 2.951053 1.820460 0.000000 9 H 2.927232 3.077737 2.480326 0.000000 10 H 3.927797 2.535544 3.750922 3.077737 0.000000 11 H 4.376846 3.750922 4.241828 2.480326 1.820460 12 H 2.724232 4.063383 4.853797 3.823909 3.175232 13 H 3.408939 4.853797 5.188994 3.316528 3.578269 14 H 2.116422 3.823909 3.316528 1.621869 3.823909 15 H 1.084494 3.175232 3.578269 3.823909 4.063383 16 H 1.082957 3.578269 2.988737 3.316528 4.853797 11 12 13 14 15 11 H 0.000000 12 H 3.578269 0.000000 13 H 2.988737 1.820460 0.000000 14 H 3.316528 3.077737 2.480326 0.000000 15 H 4.853797 2.535544 3.750922 3.077737 0.000000 16 H 5.188994 3.750922 4.241828 2.480326 1.820460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231553 1.260720 0.195390 2 6 0 0.000000 1.127556 -0.430496 3 6 0 1.231553 1.260720 0.195390 4 6 0 1.231553 -1.260720 0.195390 5 6 0 0.000000 -1.127556 -0.430496 6 6 0 -1.231553 -1.260720 0.195390 7 1 0 -1.267772 1.587616 1.228808 8 1 0 -2.120914 1.494369 -0.376660 9 1 0 0.000000 0.810935 -1.465999 10 1 0 1.267772 1.587616 1.228808 11 1 0 2.120914 1.494369 -0.376660 12 1 0 1.267772 -1.587616 1.228808 13 1 0 2.120914 -1.494369 -0.376660 14 1 0 0.000000 -0.810935 -1.465999 15 1 0 -1.267772 -1.587616 1.228808 16 1 0 -2.120914 -1.494369 -0.376660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4066910 3.4959162 2.2490289 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8532724079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.517606443 A.U. after 10 cycles Convg = 0.5914D-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 -0.004411121 0.017080322 -0.000898538 2 6 0.061086830 0.016218466 0.042072072 3 6 -0.001392242 -0.015953791 0.007452583 4 6 -0.001634545 -0.016031147 0.007234180 5 6 -0.047759841 -0.018531255 -0.056038281 6 6 -0.004653424 0.017002966 -0.001116941 7 1 -0.008605853 0.000167002 -0.000888910 8 1 -0.009778284 0.001093996 -0.011362433 9 1 0.024851601 0.005569247 0.013046295 10 1 -0.008405025 -0.002030564 -0.000333359 11 1 -0.008949857 -0.007971069 -0.009070758 12 1 0.001367096 0.001089224 0.008474869 13 1 0.011600625 -0.001410248 0.009452685 14 1 -0.015254427 -0.007234758 -0.023103791 15 1 0.001166268 0.003286790 0.007919318 16 1 0.010772198 0.007654817 0.007161010 ------------------------------------------------------------------- Cartesian Forces: Max 0.061086830 RMS 0.018038292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031921349 RMS 0.014382124 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 --- 0.05044 0.01247 0.01816 0.01878 0.02328 Eigenvalues --- 0.03260 0.04093 0.04987 0.00659 0.05411 Eigenvalues --- 0.05431 0.05567 0.06054 0.07381 0.07493 Eigenvalues --- 0.07734 0.07894 0.07927 0.08136 0.08381 Eigenvalues --- 0.08467 0.10206 0.12222 0.15597 0.15919 Eigenvalues --- 0.15922 0.17478 0.32812 0.34432 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34483 0.34598 0.38539 0.40317 0.40644 Eigenvalues --- 0.42093 0.598301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05433 0.00302 0.00411 -0.05433 0.00000 R6 R7 R8 R9 R10 1 0.57766 -0.00302 -0.00411 -0.05433 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05433 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57766 -0.02042 -0.02688 -0.02552 0.00000 A5 A6 A7 A8 A9 1 -0.00934 0.00934 -0.11263 0.02042 0.02688 A10 A11 A12 A13 A14 1 -0.00080 -0.03967 0.02552 -0.11263 -0.00080 A15 A16 A17 A18 A19 1 -0.03967 0.02042 0.02688 0.02552 0.00000 A20 A21 A22 A23 A24 1 0.00934 -0.00934 -0.02042 -0.02688 -0.02552 A25 A26 A27 A28 A29 1 0.11263 0.00080 0.03967 0.11263 0.00080 A30 D1 D2 D3 D4 1 0.03967 0.00455 0.00503 -0.16929 -0.16881 D5 D6 D7 D8 D9 1 -0.05751 0.00455 -0.16929 -0.05703 0.00503 D10 D11 D12 D13 D14 1 -0.16881 0.00000 0.01328 0.00436 -0.01328 D15 D16 D17 D18 D19 1 0.00000 -0.00892 -0.00436 0.00892 0.00000 D20 D21 D22 D23 D24 1 0.05751 0.05703 -0.00455 -0.00503 0.16929 D25 D26 D27 D28 D29 1 0.16881 -0.00455 0.16929 -0.00503 0.16881 D30 D31 D32 D33 D34 1 -0.05751 -0.05703 0.00000 0.01328 0.00436 D35 D36 D37 D38 D39 1 -0.01328 0.00000 -0.00892 -0.00436 0.00892 D40 D41 D42 1 0.00000 0.05751 0.05703 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05433 0.05433 0.00000 0.05044 2 R2 0.00302 0.00302 -0.02117 0.01247 3 R3 0.00411 0.00411 0.00000 0.01816 4 R4 -0.05433 -0.05433 0.00000 0.01878 5 R5 0.00000 0.00000 -0.01010 0.02328 6 R6 0.57766 0.57766 0.00000 0.03260 7 R7 -0.00302 -0.00302 0.00000 0.04093 8 R8 -0.00411 -0.00411 -0.01019 0.04987 9 R9 -0.05433 -0.05433 0.00000 0.00659 10 R10 -0.00302 -0.00302 0.00000 0.05411 11 R11 -0.00411 -0.00411 0.00000 0.05431 12 R12 0.05433 0.05433 0.00000 0.05567 13 R13 0.00000 0.00000 0.00000 0.06054 14 R14 0.00302 0.00302 0.00000 0.07381 15 R15 0.00411 0.00411 0.00332 0.07493 16 R16 -0.57766 -0.57766 0.00562 0.07734 17 A1 -0.02042 -0.02042 0.00000 0.07894 18 A2 -0.02688 -0.02688 0.00000 0.07927 19 A3 -0.02552 -0.02552 -0.00608 0.08136 20 A4 0.00000 0.00000 0.00000 0.08381 21 A5 -0.00934 -0.00934 0.00000 0.08467 22 A6 0.00934 0.00934 0.00000 0.10206 23 A7 -0.11263 -0.11263 0.00000 0.12222 24 A8 0.02042 0.02042 -0.01763 0.15597 25 A9 0.02688 0.02688 0.00000 0.15919 26 A10 -0.00080 -0.00080 0.00000 0.15922 27 A11 -0.03967 -0.03967 0.00000 0.17478 28 A12 0.02552 0.02552 0.00476 0.32812 29 A13 -0.11263 -0.11263 -0.00331 0.34432 30 A14 -0.00080 -0.00080 0.00000 0.34433 31 A15 -0.03967 -0.03967 0.00000 0.34436 32 A16 0.02042 0.02042 0.00000 0.34436 33 A17 0.02688 0.02688 0.00000 0.34440 34 A18 0.02552 0.02552 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00934 0.00934 -0.00932 0.34483 37 A21 -0.00934 -0.00934 0.00000 0.34598 38 A22 -0.02042 -0.02042 0.00000 0.38539 39 A23 -0.02688 -0.02688 -0.00418 0.40317 40 A24 -0.02552 -0.02552 0.00000 0.40644 41 A25 0.11263 0.11263 0.00000 0.42093 42 A26 0.00080 0.00080 0.05804 0.59830 43 A27 0.03967 0.03967 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00080 0.00080 0.000001000.00000 46 A30 0.03967 0.03967 0.000001000.00000 47 D1 0.00455 0.00455 0.000001000.00000 48 D2 0.00503 0.00503 0.000001000.00000 49 D3 -0.16929 -0.16929 0.000001000.00000 50 D4 -0.16881 -0.16881 0.000001000.00000 51 D5 -0.05751 -0.05751 0.000001000.00000 52 D6 0.00455 0.00455 0.000001000.00000 53 D7 -0.16929 -0.16929 0.000001000.00000 54 D8 -0.05703 -0.05703 0.000001000.00000 55 D9 0.00503 0.00503 0.000001000.00000 56 D10 -0.16881 -0.16881 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01328 0.01328 0.000001000.00000 59 D13 0.00436 0.00436 0.000001000.00000 60 D14 -0.01328 -0.01328 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.00892 -0.00892 0.000001000.00000 63 D17 -0.00436 -0.00436 0.000001000.00000 64 D18 0.00892 0.00892 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.05751 0.05751 0.000001000.00000 67 D21 0.05703 0.05703 0.000001000.00000 68 D22 -0.00455 -0.00455 0.000001000.00000 69 D23 -0.00503 -0.00503 0.000001000.00000 70 D24 0.16929 0.16929 0.000001000.00000 71 D25 0.16881 0.16881 0.000001000.00000 72 D26 -0.00455 -0.00455 0.000001000.00000 73 D27 0.16929 0.16929 0.000001000.00000 74 D28 -0.00503 -0.00503 0.000001000.00000 75 D29 0.16881 0.16881 0.000001000.00000 76 D30 -0.05751 -0.05751 0.000001000.00000 77 D31 -0.05703 -0.05703 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01328 0.01328 0.000001000.00000 80 D34 0.00436 0.00436 0.000001000.00000 81 D35 -0.01328 -0.01328 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00892 -0.00892 0.000001000.00000 84 D38 -0.00436 -0.00436 0.000001000.00000 85 D39 0.00892 0.00892 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.05751 0.05751 0.000001000.00000 88 D42 0.05703 0.05703 0.000001000.00000 RFO step: Lambda0=5.044032975D-02 Lambda=-2.40973588D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.04185694 RMS(Int)= 0.00129206 Iteration 2 RMS(Cart)= 0.00143782 RMS(Int)= 0.00045446 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00045445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62270 -0.02907 0.00000 -0.00183 -0.00158 2.62112 R2 2.04940 -0.00711 0.00000 -0.00483 -0.00483 2.04456 R3 2.04649 -0.00762 0.00000 -0.00425 -0.00425 2.04224 R4 2.62270 -0.02907 0.00000 -0.00117 -0.00158 2.62112 R5 2.04625 -0.01481 0.00000 -0.00350 -0.00350 2.04275 R6 4.76483 0.03071 0.00000 -0.06700 -0.05995 4.70488 R7 2.04940 -0.00711 0.00000 -0.00480 -0.00483 2.04456 R8 2.04649 -0.00762 0.00000 -0.00420 -0.00425 2.04224 R9 2.62270 -0.02907 0.00000 -0.00117 -0.00158 2.62112 R10 2.04940 -0.00711 0.00000 -0.00480 -0.00483 2.04456 R11 2.04649 -0.00762 0.00000 -0.00420 -0.00425 2.04224 R12 2.62270 -0.02907 0.00000 -0.00183 -0.00158 2.62112 R13 2.04625 -0.01481 0.00000 -0.00350 -0.00350 2.04275 R14 2.04940 -0.00711 0.00000 -0.00483 -0.00483 2.04456 R15 2.04649 -0.00762 0.00000 -0.00425 -0.00425 2.04224 R16 4.76483 0.03071 0.00000 -0.05995 -0.05995 4.70488 A1 2.08092 -0.00238 0.00000 0.00086 0.00097 2.08189 A2 2.10740 -0.00201 0.00000 0.00609 0.00621 2.11362 A3 1.99423 0.00562 0.00000 0.00884 0.00792 2.00215 A4 2.18321 0.01425 0.00000 -0.02560 -0.02619 2.15702 A5 2.04802 -0.00766 0.00000 0.01078 0.01055 2.05857 A6 2.04802 -0.00766 0.00000 0.01066 0.01055 2.05857 A7 1.47470 0.01781 0.00000 0.03442 0.03428 1.50899 A8 2.08092 -0.00238 0.00000 0.00061 0.00097 2.08189 A9 2.10740 -0.00201 0.00000 0.00576 0.00621 2.11362 A10 1.87699 -0.02405 0.00000 -0.03985 -0.04032 1.83666 A11 1.78826 0.00267 0.00000 -0.02596 -0.02731 1.76095 A12 1.99423 0.00562 0.00000 0.00853 0.00792 2.00215 A13 1.47470 0.01781 0.00000 0.03442 0.03428 1.50899 A14 1.87699 -0.02405 0.00000 -0.03985 -0.04032 1.83666 A15 1.78826 0.00267 0.00000 -0.02596 -0.02731 1.76095 A16 2.08092 -0.00238 0.00000 0.00061 0.00097 2.08189 A17 2.10740 -0.00201 0.00000 0.00576 0.00621 2.11362 A18 1.99423 0.00562 0.00000 0.00853 0.00792 2.00215 A19 2.18321 0.01425 0.00000 -0.02560 -0.02619 2.15702 A20 2.04802 -0.00766 0.00000 0.01066 0.01055 2.05857 A21 2.04802 -0.00766 0.00000 0.01078 0.01055 2.05857 A22 2.08092 -0.00238 0.00000 0.00086 0.00097 2.08189 A23 2.10740 -0.00201 0.00000 0.00609 0.00621 2.11362 A24 1.99423 0.00562 0.00000 0.00884 0.00792 2.00215 A25 1.47470 0.01781 0.00000 0.03304 0.03428 1.50899 A26 1.87699 -0.02405 0.00000 -0.03986 -0.04032 1.83666 A27 1.78826 0.00267 0.00000 -0.02644 -0.02731 1.76095 A28 1.47470 0.01781 0.00000 0.03304 0.03428 1.50899 A29 1.87699 -0.02405 0.00000 -0.03986 -0.04032 1.83666 A30 1.78826 0.00267 0.00000 -0.02644 -0.02731 1.76095 D1 0.11084 0.01403 0.00000 0.04560 0.04390 0.15474 D2 -3.12885 0.00011 0.00000 -0.00537 -0.00517 -3.13402 D3 2.75888 0.01839 0.00000 0.08418 0.08219 2.84107 D4 -0.48081 0.00447 0.00000 0.03321 0.03311 -0.44770 D5 1.75740 -0.03192 0.00000 -0.07224 -0.07095 1.68645 D6 -0.11084 -0.01403 0.00000 -0.04566 -0.04390 -0.15474 D7 -2.75888 -0.01839 0.00000 -0.08211 -0.08219 -2.84107 D8 -1.28610 -0.01800 0.00000 -0.02127 -0.02187 -1.30797 D9 3.12885 -0.00011 0.00000 0.00531 0.00517 3.13402 D10 0.48081 -0.00447 0.00000 -0.03115 -0.03311 0.44770 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.07602 -0.00143 0.00000 -0.00866 -0.00808 -2.08411 D13 2.09981 0.00154 0.00000 0.01232 0.01214 2.11195 D14 2.07602 0.00143 0.00000 0.00866 0.00808 2.08411 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.10735 0.00297 0.00000 0.02098 0.02023 -2.08713 D17 -2.09981 -0.00154 0.00000 -0.01232 -0.01214 -2.11195 D18 2.10735 -0.00297 0.00000 -0.02098 -0.02023 2.08713 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.75740 0.03192 0.00000 0.07224 0.07095 -1.68645 D21 1.28610 0.01800 0.00000 0.02127 0.02187 1.30797 D22 0.11084 0.01403 0.00000 0.04566 0.04390 0.15474 D23 -3.12885 0.00011 0.00000 -0.00531 -0.00517 -3.13402 D24 2.75888 0.01839 0.00000 0.08211 0.08219 2.84107 D25 -0.48081 0.00447 0.00000 0.03115 0.03311 -0.44770 D26 -0.11084 -0.01403 0.00000 -0.04560 -0.04390 -0.15474 D27 -2.75888 -0.01839 0.00000 -0.08418 -0.08219 -2.84107 D28 3.12885 -0.00011 0.00000 0.00537 0.00517 3.13402 D29 0.48081 -0.00447 0.00000 -0.03321 -0.03311 0.44770 D30 -1.75740 0.03192 0.00000 0.07294 0.07095 -1.68645 D31 1.28610 0.01800 0.00000 0.02197 0.02187 1.30797 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.07602 0.00143 0.00000 0.00850 0.00808 2.08411 D34 -2.09981 -0.00154 0.00000 -0.01237 -0.01214 -2.11195 D35 -2.07602 -0.00143 0.00000 -0.00850 -0.00808 -2.08411 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.10735 -0.00297 0.00000 -0.02087 -0.02023 2.08713 D38 2.09981 0.00154 0.00000 0.01237 0.01214 2.11195 D39 -2.10735 0.00297 0.00000 0.02087 0.02023 -2.08713 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.75740 -0.03192 0.00000 -0.07294 -0.07095 1.68645 D42 -1.28610 -0.01800 0.00000 -0.02197 -0.02187 -1.30797 Item Value Threshold Converged? Maximum Force 0.031921 0.000450 NO RMS Force 0.014382 0.000300 NO Maximum Displacement 0.139797 0.001800 NO RMS Displacement 0.041868 0.001200 NO Predicted change in Energy=-2.057635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.700021 -1.291698 1.672934 2 6 0 -8.315333 -0.053727 1.785583 3 6 0 -7.915771 1.069154 1.076104 4 6 0 -9.715205 0.494678 -0.545838 5 6 0 -9.990917 -0.588663 0.275274 6 6 0 -9.499455 -1.866174 0.050992 7 1 0 -6.776950 -1.375045 1.114741 8 1 0 -7.846682 -2.058089 2.420637 9 1 0 -9.232787 0.006150 2.354088 10 1 0 -6.997233 1.035404 0.505372 11 1 0 -8.223004 2.059816 1.379618 12 1 0 -9.207585 0.329741 -1.486957 13 1 0 -10.317694 1.391078 -0.508458 14 1 0 -10.505202 -0.400074 1.207180 15 1 0 -8.987302 -2.080709 -0.877589 16 1 0 -9.941373 -2.726827 0.532561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387037 0.000000 3 C 2.444663 1.387037 0.000000 4 C 3.489277 2.774151 2.489715 0.000000 5 C 2.774151 2.318356 2.774151 1.387037 0.000000 6 C 2.489715 2.774151 3.489277 2.444663 1.387037 7 H 1.081937 2.136009 2.696760 3.858333 3.413603 8 H 1.080706 2.154158 3.404731 4.336816 3.370391 9 H 2.120790 1.080974 2.120790 2.980094 2.291295 10 H 2.696760 2.136009 1.081937 2.963916 3.413603 11 H 3.404731 2.154158 1.080706 2.895463 3.370391 12 H 3.858333 3.413603 2.963916 1.081937 2.136009 13 H 4.336816 3.370391 2.895463 1.080706 2.154158 14 H 2.980094 2.291295 2.980094 2.120790 1.080974 15 H 2.963916 3.413603 3.858333 2.696760 2.136009 16 H 2.895463 3.370391 4.336816 3.404731 2.154158 6 7 8 9 10 6 C 0.000000 7 H 2.963916 0.000000 8 H 2.895463 1.821055 0.000000 9 H 2.980094 3.078119 2.487327 0.000000 10 H 3.858333 2.496021 3.736242 3.078119 0.000000 11 H 4.336816 3.736242 4.264092 2.487327 1.821055 12 H 2.696760 3.947546 4.777351 3.854734 3.058266 13 H 3.404731 4.777351 5.155798 3.359943 3.489960 14 H 2.120790 3.854734 3.359943 1.760527 3.854734 15 H 1.081937 3.058266 3.489960 3.854734 3.947546 16 H 1.080706 3.489960 2.898236 3.359943 4.777351 11 12 13 14 15 11 H 0.000000 12 H 3.489960 0.000000 13 H 2.898236 1.821055 0.000000 14 H 3.359943 3.078119 2.487327 0.000000 15 H 4.777351 2.496021 3.736242 3.078119 0.000000 16 H 5.155798 3.736242 4.264092 2.487327 1.821055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222331 1.244858 -0.199989 2 6 0 0.000000 1.159178 0.449962 3 6 0 -1.222331 1.244858 -0.199989 4 6 0 -1.222331 -1.244858 -0.199989 5 6 0 0.000000 -1.159178 0.449962 6 6 0 1.222331 -1.244858 -0.199989 7 1 0 1.248011 1.529133 -1.243595 8 1 0 2.132046 1.449118 0.346474 9 1 0 0.000000 0.880263 1.494333 10 1 0 -1.248011 1.529133 -1.243595 11 1 0 -2.132046 1.449118 0.346474 12 1 0 -1.248011 -1.529133 -1.243595 13 1 0 -2.132046 -1.449118 0.346474 14 1 0 0.000000 -0.880263 1.494333 15 1 0 1.248011 -1.529133 -1.243595 16 1 0 2.132046 -1.449118 0.346474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4209627 3.5076163 2.2723213 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1329196146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.537942648 A.U. after 12 cycles Convg = 0.2591D-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 -0.008705048 0.013644800 -0.000624844 2 6 0.055774573 0.012334494 0.028628783 3 6 -0.006216681 -0.013584186 0.006258724 4 6 -0.001084880 -0.011945838 0.010884339 5 6 -0.033567579 -0.016188334 -0.051900919 6 6 -0.003573247 0.015283147 0.004000772 7 1 -0.006822356 0.000204387 -0.000493676 8 1 -0.008087675 0.001585911 -0.008834128 9 1 0.018511426 0.004035463 0.009271116 10 1 -0.006659969 -0.001572536 -0.000044465 11 1 -0.007310683 -0.006916331 -0.006684737 12 1 0.000864235 0.000829596 0.006737574 13 1 0.008928661 -0.001731858 0.007952806 14 1 -0.010904291 -0.005355619 -0.017243122 15 1 0.000701848 0.002606519 0.006288363 16 1 0.008151669 0.006770385 0.005803414 ------------------------------------------------------------------- Cartesian Forces: Max 0.055774573 RMS 0.015052345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026302607 RMS 0.011615433 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 --- 0.04998 0.01530 0.01811 0.01912 0.02196 Eigenvalues --- 0.03352 0.04190 0.00645 0.05503 0.05554 Eigenvalues --- 0.05630 0.05711 0.06137 0.07433 0.07638 Eigenvalues --- 0.07842 0.07879 0.08021 0.08214 0.08229 Eigenvalues --- 0.08292 0.10122 0.12338 0.15667 0.15808 Eigenvalues --- 0.15823 0.17444 0.32800 0.34433 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34478 0.34598 0.38551 0.40358 0.40554 Eigenvalues --- 0.42146 0.596281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05425 0.00302 0.00411 -0.05425 0.00000 R6 R7 R8 R9 R10 1 0.57705 -0.00302 -0.00411 -0.05425 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05425 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57705 -0.01783 -0.02575 -0.02351 0.00000 A5 A6 A7 A8 A9 1 -0.00944 0.00944 -0.11157 0.01783 0.02575 A10 A11 A12 A13 A14 1 -0.00200 -0.03842 0.02351 -0.11157 -0.00200 A15 A16 A17 A18 A19 1 -0.03842 0.01783 0.02575 0.02351 0.00000 A20 A21 A22 A23 A24 1 0.00944 -0.00944 -0.01783 -0.02575 -0.02351 A25 A26 A27 A28 A29 1 0.11157 0.00200 0.03842 0.11157 0.00200 A30 D1 D2 D3 D4 1 0.03842 0.00425 0.00499 -0.17024 -0.16950 D5 D6 D7 D8 D9 1 -0.05944 0.00425 -0.17024 -0.05870 0.00499 D10 D11 D12 D13 D14 1 -0.16950 0.00000 0.01261 0.00367 -0.01261 D15 D16 D17 D18 D19 1 0.00000 -0.00894 -0.00367 0.00894 0.00000 D20 D21 D22 D23 D24 1 0.05944 0.05870 -0.00425 -0.00499 0.17024 D25 D26 D27 D28 D29 1 0.16950 -0.00425 0.17024 -0.00499 0.16950 D30 D31 D32 D33 D34 1 -0.05944 -0.05870 0.00000 0.01261 0.00367 D35 D36 D37 D38 D39 1 -0.01261 0.00000 -0.00894 -0.00367 0.00894 D40 D41 D42 1 0.00000 0.05944 0.05870 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05425 0.05425 0.00000 0.04998 2 R2 0.00302 0.00302 -0.01989 0.01530 3 R3 0.00411 0.00411 0.00000 0.01811 4 R4 -0.05425 -0.05425 0.00000 0.01912 5 R5 0.00000 0.00000 -0.00041 0.02196 6 R6 0.57705 0.57705 0.00000 0.03352 7 R7 -0.00302 -0.00302 0.00000 0.04190 8 R8 -0.00411 -0.00411 0.00000 0.00645 9 R9 -0.05425 -0.05425 -0.01033 0.05503 10 R10 -0.00302 -0.00302 0.00000 0.05554 11 R11 -0.00411 -0.00411 0.00000 0.05630 12 R12 0.05425 0.05425 0.00000 0.05711 13 R13 0.00000 0.00000 0.00000 0.06137 14 R14 0.00302 0.00302 0.00000 0.07433 15 R15 0.00411 0.00411 -0.00189 0.07638 16 R16 -0.57705 -0.57705 0.00000 0.07842 17 A1 -0.01783 -0.01783 0.00730 0.07879 18 A2 -0.02575 -0.02575 0.00000 0.08021 19 A3 -0.02351 -0.02351 0.00000 0.08214 20 A4 0.00000 0.00000 0.00145 0.08229 21 A5 -0.00944 -0.00944 0.00000 0.08292 22 A6 0.00944 0.00944 0.00000 0.10122 23 A7 -0.11157 -0.11157 0.00000 0.12338 24 A8 0.01783 0.01783 -0.01460 0.15667 25 A9 0.02575 0.02575 0.00000 0.15808 26 A10 -0.00200 -0.00200 0.00000 0.15823 27 A11 -0.03842 -0.03842 0.00000 0.17444 28 A12 0.02351 0.02351 0.00387 0.32800 29 A13 -0.11157 -0.11157 0.00000 0.34433 30 A14 -0.00200 -0.00200 -0.00227 0.34434 31 A15 -0.03842 -0.03842 0.00000 0.34436 32 A16 0.01783 0.01783 0.00000 0.34436 33 A17 0.02575 0.02575 0.00000 0.34440 34 A18 0.02351 0.02351 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00944 0.00944 -0.00756 0.34478 37 A21 -0.00944 -0.00944 0.00000 0.34598 38 A22 -0.01783 -0.01783 0.00000 0.38551 39 A23 -0.02575 -0.02575 -0.00477 0.40358 40 A24 -0.02351 -0.02351 0.00000 0.40554 41 A25 0.11157 0.11157 0.00000 0.42146 42 A26 0.00200 0.00200 0.04576 0.59628 43 A27 0.03842 0.03842 0.000001000.00000 44 A28 0.11157 0.11157 0.000001000.00000 45 A29 0.00200 0.00200 0.000001000.00000 46 A30 0.03842 0.03842 0.000001000.00000 47 D1 0.00425 0.00425 0.000001000.00000 48 D2 0.00499 0.00499 0.000001000.00000 49 D3 -0.17024 -0.17024 0.000001000.00000 50 D4 -0.16950 -0.16950 0.000001000.00000 51 D5 -0.05944 -0.05944 0.000001000.00000 52 D6 0.00425 0.00425 0.000001000.00000 53 D7 -0.17024 -0.17024 0.000001000.00000 54 D8 -0.05870 -0.05870 0.000001000.00000 55 D9 0.00499 0.00499 0.000001000.00000 56 D10 -0.16950 -0.16950 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01261 0.01261 0.000001000.00000 59 D13 0.00367 0.00367 0.000001000.00000 60 D14 -0.01261 -0.01261 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.00894 -0.00894 0.000001000.00000 63 D17 -0.00367 -0.00367 0.000001000.00000 64 D18 0.00894 0.00894 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.05944 0.05944 0.000001000.00000 67 D21 0.05870 0.05870 0.000001000.00000 68 D22 -0.00425 -0.00425 0.000001000.00000 69 D23 -0.00499 -0.00499 0.000001000.00000 70 D24 0.17024 0.17024 0.000001000.00000 71 D25 0.16950 0.16950 0.000001000.00000 72 D26 -0.00425 -0.00425 0.000001000.00000 73 D27 0.17024 0.17024 0.000001000.00000 74 D28 -0.00499 -0.00499 0.000001000.00000 75 D29 0.16950 0.16950 0.000001000.00000 76 D30 -0.05944 -0.05944 0.000001000.00000 77 D31 -0.05870 -0.05870 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01261 0.01261 0.000001000.00000 80 D34 0.00367 0.00367 0.000001000.00000 81 D35 -0.01261 -0.01261 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00894 -0.00894 0.000001000.00000 84 D38 -0.00367 -0.00367 0.000001000.00000 85 D39 0.00894 0.00894 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.05944 0.05944 0.000001000.00000 88 D42 0.05870 0.05870 0.000001000.00000 RFO step: Lambda0=4.997954973D-02 Lambda=-1.86106925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.04160733 RMS(Int)= 0.00118594 Iteration 2 RMS(Cart)= 0.00140143 RMS(Int)= 0.00040262 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00040262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62112 -0.02475 0.00000 -0.00687 -0.00672 2.61440 R2 2.04456 -0.00558 0.00000 -0.00419 -0.00419 2.04038 R3 2.04224 -0.00614 0.00000 -0.00410 -0.00410 2.03813 R4 2.62112 -0.02475 0.00000 -0.00638 -0.00672 2.61440 R5 2.04275 -0.01061 0.00000 -0.00082 -0.00082 2.04192 R6 4.70488 0.02109 0.00000 -0.08956 -0.08435 4.62053 R7 2.04456 -0.00558 0.00000 -0.00416 -0.00419 2.04038 R8 2.04224 -0.00614 0.00000 -0.00407 -0.00410 2.03813 R9 2.62112 -0.02475 0.00000 -0.00638 -0.00672 2.61440 R10 2.04456 -0.00558 0.00000 -0.00416 -0.00419 2.04038 R11 2.04224 -0.00614 0.00000 -0.00407 -0.00410 2.03813 R12 2.62112 -0.02475 0.00000 -0.00687 -0.00672 2.61440 R13 2.04275 -0.01061 0.00000 -0.00082 -0.00082 2.04192 R14 2.04456 -0.00558 0.00000 -0.00419 -0.00419 2.04038 R15 2.04224 -0.00614 0.00000 -0.00410 -0.00410 2.03813 R16 4.70488 0.02109 0.00000 -0.08435 -0.08435 4.62053 A1 2.08189 -0.00157 0.00000 -0.00112 -0.00084 2.08106 A2 2.11362 -0.00175 0.00000 0.00133 0.00140 2.11502 A3 2.00215 0.00425 0.00000 0.00847 0.00784 2.00999 A4 2.15702 0.01082 0.00000 -0.02201 -0.02263 2.13438 A5 2.05857 -0.00612 0.00000 0.00709 0.00657 2.06514 A6 2.05857 -0.00612 0.00000 0.00700 0.00657 2.06514 A7 1.50899 0.01476 0.00000 0.03926 0.03932 1.54830 A8 2.08189 -0.00157 0.00000 -0.00128 -0.00084 2.08106 A9 2.11362 -0.00175 0.00000 0.00110 0.00140 2.11502 A10 1.83666 -0.01972 0.00000 -0.04007 -0.04044 1.79622 A11 1.76095 0.00195 0.00000 -0.01885 -0.01991 1.74104 A12 2.00215 0.00425 0.00000 0.00825 0.00784 2.00999 A13 1.50899 0.01476 0.00000 0.03926 0.03932 1.54830 A14 1.83666 -0.01972 0.00000 -0.04007 -0.04044 1.79622 A15 1.76095 0.00195 0.00000 -0.01885 -0.01991 1.74104 A16 2.08189 -0.00157 0.00000 -0.00128 -0.00084 2.08106 A17 2.11362 -0.00175 0.00000 0.00110 0.00140 2.11502 A18 2.00215 0.00425 0.00000 0.00825 0.00784 2.00999 A19 2.15702 0.01082 0.00000 -0.02201 -0.02263 2.13438 A20 2.05857 -0.00612 0.00000 0.00700 0.00657 2.06514 A21 2.05857 -0.00612 0.00000 0.00709 0.00657 2.06514 A22 2.08189 -0.00157 0.00000 -0.00112 -0.00084 2.08106 A23 2.11362 -0.00175 0.00000 0.00133 0.00140 2.11502 A24 2.00215 0.00425 0.00000 0.00847 0.00784 2.00999 A25 1.50899 0.01476 0.00000 0.03825 0.03932 1.54830 A26 1.83666 -0.01972 0.00000 -0.04009 -0.04044 1.79622 A27 1.76095 0.00195 0.00000 -0.01919 -0.01991 1.74104 A28 1.50899 0.01476 0.00000 0.03825 0.03932 1.54830 A29 1.83666 -0.01972 0.00000 -0.04009 -0.04044 1.79622 A30 1.76095 0.00195 0.00000 -0.01919 -0.01991 1.74104 D1 0.15474 0.01182 0.00000 0.05175 0.05052 0.20526 D2 -3.13402 -0.00034 0.00000 -0.01173 -0.01151 3.13765 D3 2.84107 0.01523 0.00000 0.07570 0.07415 2.91522 D4 -0.44770 0.00307 0.00000 0.01222 0.01213 -0.43557 D5 1.68645 -0.02630 0.00000 -0.07582 -0.07481 1.61164 D6 -0.15474 -0.01182 0.00000 -0.05179 -0.05052 -0.20526 D7 -2.84107 -0.01523 0.00000 -0.07416 -0.07415 -2.91522 D8 -1.30797 -0.01414 0.00000 -0.01235 -0.01278 -1.32075 D9 3.13402 0.00034 0.00000 0.01168 0.01151 -3.13765 D10 0.44770 -0.00307 0.00000 -0.01069 -0.01213 0.43557 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08411 -0.00084 0.00000 -0.00627 -0.00574 -2.08984 D13 2.11195 0.00107 0.00000 0.00766 0.00759 2.11954 D14 2.08411 0.00084 0.00000 0.00627 0.00574 2.08984 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.08713 0.00191 0.00000 0.01393 0.01332 -2.07381 D17 -2.11195 -0.00107 0.00000 -0.00766 -0.00759 -2.11954 D18 2.08713 -0.00191 0.00000 -0.01393 -0.01332 2.07381 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.68645 0.02630 0.00000 0.07582 0.07481 -1.61164 D21 1.30797 0.01414 0.00000 0.01235 0.01278 1.32075 D22 0.15474 0.01182 0.00000 0.05179 0.05052 0.20526 D23 -3.13402 -0.00034 0.00000 -0.01168 -0.01151 3.13765 D24 2.84107 0.01523 0.00000 0.07416 0.07415 2.91522 D25 -0.44770 0.00307 0.00000 0.01069 0.01213 -0.43557 D26 -0.15474 -0.01182 0.00000 -0.05175 -0.05052 -0.20526 D27 -2.84107 -0.01523 0.00000 -0.07570 -0.07415 -2.91522 D28 3.13402 0.00034 0.00000 0.01173 0.01151 -3.13765 D29 0.44770 -0.00307 0.00000 -0.01222 -0.01213 0.43557 D30 -1.68645 0.02630 0.00000 0.07636 0.07481 -1.61164 D31 1.30797 0.01414 0.00000 0.01288 0.01278 1.32075 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08411 0.00084 0.00000 0.00615 0.00574 2.08984 D34 -2.11195 -0.00107 0.00000 -0.00769 -0.00759 -2.11954 D35 -2.08411 -0.00084 0.00000 -0.00615 -0.00574 -2.08984 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.08713 -0.00191 0.00000 -0.01384 -0.01332 2.07381 D38 2.11195 0.00107 0.00000 0.00769 0.00759 2.11954 D39 -2.08713 0.00191 0.00000 0.01384 0.01332 -2.07381 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.68645 -0.02630 0.00000 -0.07636 -0.07481 1.61164 D42 -1.30797 -0.01414 0.00000 -0.01288 -0.01278 -1.32075 Item Value Threshold Converged? Maximum Force 0.026303 0.000450 NO RMS Force 0.011615 0.000300 NO Maximum Displacement 0.122074 0.001800 NO RMS Displacement 0.041580 0.001200 NO Predicted change in Energy=-1.661763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.718355 -1.286381 1.657133 2 6 0 -8.304929 -0.044048 1.820110 3 6 0 -7.932233 1.053978 1.065483 4 6 0 -9.699405 0.489801 -0.527381 5 6 0 -10.027123 -0.593865 0.267788 6 6 0 -9.485528 -1.850558 0.064269 7 1 0 -6.821168 -1.372027 1.062560 8 1 0 -7.866165 -2.072886 2.380182 9 1 0 -9.204404 0.024135 2.414969 10 1 0 -7.037999 1.000650 0.462741 11 1 0 -8.242963 2.050221 1.337848 12 1 0 -9.154025 0.325101 -1.444567 13 1 0 -10.274268 1.401719 -0.493095 14 1 0 -10.569800 -0.411773 1.184252 15 1 0 -8.937194 -2.047576 -0.844747 16 1 0 -9.897471 -2.721388 0.549239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383483 0.000000 3 C 2.423443 1.383483 0.000000 4 C 3.442599 2.782134 2.445079 0.000000 5 C 2.782134 2.382845 2.782134 1.383483 0.000000 6 C 2.445079 2.782134 3.442599 2.423443 1.383483 7 H 1.079721 2.130483 2.668328 3.778699 3.393427 8 H 1.078534 2.149972 3.392650 4.287430 3.364439 9 H 2.121347 1.080538 2.121347 3.019817 2.381003 10 H 2.668328 2.130483 1.079721 2.885202 3.393427 11 H 3.392650 2.149972 1.078534 2.834646 3.364439 12 H 3.778699 3.393427 2.885202 1.079721 2.130483 13 H 4.287430 3.364439 2.834646 1.078534 2.149972 14 H 3.019817 2.381003 3.019817 2.121347 1.080538 15 H 2.885202 3.393427 3.778699 2.668328 2.130483 16 H 2.834646 3.364439 4.287430 3.392650 2.149972 6 7 8 9 10 6 C 0.000000 7 H 2.885202 0.000000 8 H 2.834646 1.821908 0.000000 9 H 3.019817 3.075401 2.487888 0.000000 10 H 3.778699 2.456908 3.716055 3.075401 0.000000 11 H 4.287430 3.716055 4.269478 2.487888 1.821908 12 H 2.668328 3.822062 4.694425 3.871581 2.927757 13 H 3.392650 4.694425 5.111512 3.391045 3.398222 14 H 2.121347 3.871581 3.391045 1.889176 3.871581 15 H 1.079721 2.927757 3.398222 3.871581 3.822062 16 H 1.078534 3.398222 2.810535 3.391045 4.694425 11 12 13 14 15 11 H 0.000000 12 H 3.398222 0.000000 13 H 2.810535 1.821908 0.000000 14 H 3.391045 3.075401 2.487888 0.000000 15 H 4.694425 2.456908 3.716055 3.075401 0.000000 16 H 5.111512 3.716055 4.269478 2.487888 1.821908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211721 1.222539 -0.203052 2 6 0 0.000000 1.191423 0.463872 3 6 0 -1.211721 1.222539 -0.203052 4 6 0 -1.211721 -1.222539 -0.203052 5 6 0 0.000000 -1.191423 0.463872 6 6 0 1.211721 -1.222539 -0.203052 7 1 0 1.228454 1.463878 -1.255322 8 1 0 2.134739 1.405268 0.324097 9 1 0 0.000000 0.944588 1.515839 10 1 0 -1.228454 1.463878 -1.255322 11 1 0 -2.134739 1.405268 0.324097 12 1 0 -1.228454 -1.463878 -1.255322 13 1 0 -2.134739 -1.405268 0.324097 14 1 0 0.000000 -0.944588 1.515839 15 1 0 1.228454 -1.463878 -1.255322 16 1 0 2.134739 -1.405268 0.324097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4535914 3.5402593 2.3062085 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9004219484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.554494321 A.U. after 10 cycles Convg = 0.7426D-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 -0.010619740 0.008398671 -0.000035302 2 6 0.046697150 0.008848727 0.018121740 3 6 -0.009021186 -0.009093525 0.004386776 4 6 -0.000694459 -0.006435185 0.011892179 5 6 -0.022104727 -0.013116539 -0.043893721 6 6 -0.002293013 0.011057011 0.007470100 7 1 -0.005087951 -0.000100544 -0.000142209 8 1 -0.006327492 0.001328839 -0.006660581 9 1 0.015066426 0.003210314 0.007252459 10 1 -0.005019704 -0.000847335 0.000046582 11 1 -0.005715401 -0.005368975 -0.004967354 12 1 0.000463258 0.000903122 0.004988721 13 1 0.006723997 -0.001397649 0.006245058 14 1 -0.008574075 -0.004337008 -0.014056211 15 1 0.000395012 0.001649913 0.004799930 16 1 0.006111905 0.005300165 0.004551831 ------------------------------------------------------------------- Cartesian Forces: Max 0.046697150 RMS 0.012020860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021557893 RMS 0.009108983 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 --- 0.04326 0.01207 0.01788 0.01940 0.02302 Eigenvalues --- 0.03478 0.00633 0.04334 0.05673 0.05678 Eigenvalues --- 0.05768 0.05829 0.06421 0.07498 0.07662 Eigenvalues --- 0.07770 0.07884 0.07998 0.08084 0.08242 Eigenvalues --- 0.08557 0.09914 0.12646 0.15608 0.15645 Eigenvalues --- 0.15748 0.17507 0.32784 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34487 0.34598 0.38545 0.40471 0.40498 Eigenvalues --- 0.42638 0.595781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00013 0.00000 0.00000 0.00013 0.00000 R6 R7 R8 R9 R10 1 0.48265 0.00000 0.00000 0.00013 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00013 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48265 -0.03168 -0.01135 -0.02708 0.00000 A5 A6 A7 A8 A9 1 0.00768 -0.00768 -0.09233 0.03168 0.01135 A10 A11 A12 A13 A14 1 0.02821 -0.10314 0.02708 -0.09233 0.02821 A15 A16 A17 A18 A19 1 -0.10314 0.03168 0.01135 0.02708 0.00000 A20 A21 A22 A23 A24 1 -0.00768 0.00768 -0.03168 -0.01135 -0.02708 A25 A26 A27 A28 A29 1 0.09233 -0.02821 0.10314 0.09233 -0.02821 A30 D1 D2 D3 D4 1 0.10314 -0.03429 -0.03516 -0.22718 -0.22806 D5 D6 D7 D8 D9 1 -0.05083 -0.03429 -0.22718 -0.05171 -0.03516 D10 D11 D12 D13 D14 1 -0.22806 0.00000 -0.01244 -0.01391 0.01244 D15 D16 D17 D18 D19 1 0.00000 -0.00147 0.01391 0.00147 0.00000 D20 D21 D22 D23 D24 1 0.05083 0.05171 0.03429 0.03516 0.22718 D25 D26 D27 D28 D29 1 0.22806 0.03429 0.22718 0.03516 0.22806 D30 D31 D32 D33 D34 1 -0.05083 -0.05171 0.00000 -0.01244 -0.01391 D35 D36 D37 D38 D39 1 0.01244 0.00000 -0.00147 0.01391 0.00147 D40 D41 D42 1 0.00000 0.05083 0.05171 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9510 Tangent TS vect // Eig F Eigenval 1 R1 0.05423 -0.00013 0.00000 0.04326 2 R2 0.00302 0.00000 -0.03271 0.01207 3 R3 0.00411 0.00000 0.00000 0.01788 4 R4 -0.05423 0.00013 0.00000 0.01940 5 R5 0.00000 0.00000 -0.00915 0.02302 6 R6 0.57668 0.48265 0.00000 0.03478 7 R7 -0.00302 0.00000 0.00000 0.00633 8 R8 -0.00411 0.00000 0.00000 0.04334 9 R9 -0.05423 0.00013 0.01659 0.05673 10 R10 -0.00302 0.00000 0.00000 0.05678 11 R11 -0.00411 0.00000 0.00000 0.05768 12 R12 0.05423 -0.00013 0.00000 0.05829 13 R13 0.00000 0.00000 0.00000 0.06421 14 R14 0.00302 0.00000 0.00000 0.07498 15 R15 0.00411 0.00000 -0.00455 0.07662 16 R16 -0.57668 -0.48265 0.00000 0.07770 17 A1 -0.01586 -0.03168 0.00980 0.07884 18 A2 -0.02586 -0.01135 0.00000 0.07998 19 A3 -0.02204 -0.02708 0.00000 0.08084 20 A4 0.00000 0.00000 0.00000 0.08242 21 A5 -0.00957 0.00768 0.00769 0.08557 22 A6 0.00957 -0.00768 0.00000 0.09914 23 A7 -0.11078 -0.09233 0.00000 0.12646 24 A8 0.01586 0.03168 0.00000 0.15608 25 A9 0.02586 0.01135 0.00000 0.15645 26 A10 -0.00299 0.02821 -0.02310 0.15748 27 A11 -0.03786 -0.10314 0.00000 0.17507 28 A12 0.02204 0.02708 0.00689 0.32784 29 A13 -0.11078 -0.09233 -0.00257 0.34435 30 A14 -0.00299 0.02821 0.00000 0.34436 31 A15 -0.03786 -0.10314 0.00000 0.34436 32 A16 0.01586 0.03168 0.00000 0.34436 33 A17 0.02586 0.01135 0.00000 0.34440 34 A18 0.02204 0.02708 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00957 -0.00768 -0.01153 0.34487 37 A21 -0.00957 0.00768 0.00000 0.34598 38 A22 -0.01586 -0.03168 0.00000 0.38545 39 A23 -0.02586 -0.01135 0.00000 0.40471 40 A24 -0.02204 -0.02708 -0.00485 0.40498 41 A25 0.11078 0.09233 0.00000 0.42638 42 A26 0.00299 -0.02821 0.07038 0.59578 43 A27 0.03786 0.10314 0.000001000.00000 44 A28 0.11078 0.09233 0.000001000.00000 45 A29 0.00299 -0.02821 0.000001000.00000 46 A30 0.03786 0.10314 0.000001000.00000 47 D1 0.00390 -0.03429 0.000001000.00000 48 D2 0.00500 -0.03516 0.000001000.00000 49 D3 -0.17078 -0.22718 0.000001000.00000 50 D4 -0.16969 -0.22806 0.000001000.00000 51 D5 -0.06099 -0.05083 0.000001000.00000 52 D6 0.00390 -0.03429 0.000001000.00000 53 D7 -0.17078 -0.22718 0.000001000.00000 54 D8 -0.05990 -0.05171 0.000001000.00000 55 D9 0.00500 -0.03516 0.000001000.00000 56 D10 -0.16969 -0.22806 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01179 -0.01244 0.000001000.00000 59 D13 0.00254 -0.01391 0.000001000.00000 60 D14 -0.01179 0.01244 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.00925 -0.00147 0.000001000.00000 63 D17 -0.00254 0.01391 0.000001000.00000 64 D18 0.00925 0.00147 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.06099 0.05083 0.000001000.00000 67 D21 0.05990 0.05171 0.000001000.00000 68 D22 -0.00390 0.03429 0.000001000.00000 69 D23 -0.00500 0.03516 0.000001000.00000 70 D24 0.17078 0.22718 0.000001000.00000 71 D25 0.16969 0.22806 0.000001000.00000 72 D26 -0.00390 0.03429 0.000001000.00000 73 D27 0.17078 0.22718 0.000001000.00000 74 D28 -0.00500 0.03516 0.000001000.00000 75 D29 0.16969 0.22806 0.000001000.00000 76 D30 -0.06099 -0.05083 0.000001000.00000 77 D31 -0.05990 -0.05171 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01179 -0.01244 0.000001000.00000 80 D34 0.00254 -0.01391 0.000001000.00000 81 D35 -0.01179 0.01244 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00925 -0.00147 0.000001000.00000 84 D38 -0.00254 0.01391 0.000001000.00000 85 D39 0.00925 0.00147 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.06099 0.05083 0.000001000.00000 88 D42 0.05990 0.05171 0.000001000.00000 RFO step: Lambda0=4.326369360D-02 Lambda=-3.81421695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04434392 RMS(Int)= 0.00117197 Iteration 2 RMS(Cart)= 0.00154065 RMS(Int)= 0.00034375 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00034375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 -0.01749 0.00000 -0.00522 -0.00522 2.60918 R2 2.04038 -0.00414 0.00000 -0.00459 -0.00459 2.03578 R3 2.03813 -0.00457 0.00000 -0.00471 -0.00471 2.03343 R4 2.61440 -0.01749 0.00000 -0.00522 -0.00522 2.60918 R5 2.04192 -0.00835 0.00000 -0.00189 -0.00189 2.04003 R6 4.62053 0.01382 0.00000 -0.09210 -0.09210 4.52843 R7 2.04038 -0.00414 0.00000 -0.00459 -0.00459 2.03578 R8 2.03813 -0.00457 0.00000 -0.00471 -0.00471 2.03343 R9 2.61440 -0.01749 0.00000 -0.00522 -0.00522 2.60918 R10 2.04038 -0.00414 0.00000 -0.00459 -0.00459 2.03578 R11 2.03813 -0.00457 0.00000 -0.00471 -0.00471 2.03343 R12 2.61440 -0.01749 0.00000 -0.00522 -0.00522 2.60918 R13 2.04192 -0.00835 0.00000 -0.00189 -0.00189 2.04003 R14 2.04038 -0.00414 0.00000 -0.00459 -0.00459 2.03578 R15 2.03813 -0.00457 0.00000 -0.00471 -0.00471 2.03343 R16 4.62053 0.01382 0.00000 -0.09210 -0.09210 4.52843 A1 2.08106 -0.00090 0.00000 -0.00100 -0.00050 2.08056 A2 2.11502 -0.00137 0.00000 0.00102 0.00099 2.11601 A3 2.00999 0.00295 0.00000 0.00721 0.00655 2.01653 A4 2.13438 0.00934 0.00000 -0.01561 -0.01600 2.11838 A5 2.06514 -0.00549 0.00000 0.00300 0.00256 2.06770 A6 2.06514 -0.00549 0.00000 0.00300 0.00256 2.06770 A7 1.54830 0.01211 0.00000 0.04205 0.04275 1.59105 A8 2.08106 -0.00090 0.00000 -0.00100 -0.00050 2.08056 A9 2.11502 -0.00137 0.00000 0.00102 0.00099 2.11601 A10 1.79622 -0.01617 0.00000 -0.04704 -0.04730 1.74892 A11 1.74104 0.00172 0.00000 -0.01403 -0.01457 1.72647 A12 2.00999 0.00295 0.00000 0.00721 0.00655 2.01653 A13 1.54830 0.01211 0.00000 0.04205 0.04275 1.59105 A14 1.79622 -0.01617 0.00000 -0.04704 -0.04730 1.74892 A15 1.74104 0.00172 0.00000 -0.01403 -0.01457 1.72647 A16 2.08106 -0.00090 0.00000 -0.00100 -0.00050 2.08056 A17 2.11502 -0.00137 0.00000 0.00102 0.00099 2.11601 A18 2.00999 0.00295 0.00000 0.00721 0.00655 2.01653 A19 2.13438 0.00934 0.00000 -0.01561 -0.01600 2.11838 A20 2.06514 -0.00549 0.00000 0.00300 0.00256 2.06770 A21 2.06514 -0.00549 0.00000 0.00300 0.00256 2.06770 A22 2.08106 -0.00090 0.00000 -0.00100 -0.00050 2.08056 A23 2.11502 -0.00137 0.00000 0.00102 0.00099 2.11601 A24 2.00999 0.00295 0.00000 0.00721 0.00655 2.01653 A25 1.54830 0.01211 0.00000 0.04205 0.04275 1.59105 A26 1.79622 -0.01617 0.00000 -0.04704 -0.04730 1.74892 A27 1.74104 0.00172 0.00000 -0.01403 -0.01457 1.72647 A28 1.54830 0.01211 0.00000 0.04205 0.04275 1.59105 A29 1.79622 -0.01617 0.00000 -0.04704 -0.04730 1.74892 A30 1.74104 0.00172 0.00000 -0.01403 -0.01457 1.72647 D1 0.20526 0.00975 0.00000 0.04689 0.04686 0.25212 D2 3.13765 -0.00014 0.00000 -0.00622 -0.00606 3.13159 D3 2.91522 0.01226 0.00000 0.06782 0.06757 2.98279 D4 -0.43557 0.00237 0.00000 0.01471 0.01465 -0.42092 D5 1.61164 -0.02156 0.00000 -0.07717 -0.07693 1.53471 D6 -0.20526 -0.00975 0.00000 -0.04689 -0.04686 -0.25212 D7 -2.91522 -0.01226 0.00000 -0.06782 -0.06757 -2.98279 D8 -1.32075 -0.01167 0.00000 -0.02406 -0.02401 -1.34476 D9 -3.13765 0.00014 0.00000 0.00622 0.00606 -3.13159 D10 0.43557 -0.00237 0.00000 -0.01471 -0.01465 0.42092 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08984 -0.00042 0.00000 -0.00459 -0.00405 -2.09389 D13 2.11954 0.00101 0.00000 0.00782 0.00777 2.12731 D14 2.08984 0.00042 0.00000 0.00459 0.00405 2.09389 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.07381 0.00143 0.00000 0.01241 0.01182 -2.06198 D17 -2.11954 -0.00101 0.00000 -0.00782 -0.00777 -2.12731 D18 2.07381 -0.00143 0.00000 -0.01241 -0.01182 2.06198 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.61164 0.02156 0.00000 0.07717 0.07693 -1.53471 D21 1.32075 0.01167 0.00000 0.02406 0.02401 1.34476 D22 0.20526 0.00975 0.00000 0.04689 0.04686 0.25212 D23 3.13765 -0.00014 0.00000 -0.00622 -0.00606 3.13159 D24 2.91522 0.01226 0.00000 0.06782 0.06757 2.98279 D25 -0.43557 0.00237 0.00000 0.01471 0.01465 -0.42092 D26 -0.20526 -0.00975 0.00000 -0.04689 -0.04686 -0.25212 D27 -2.91522 -0.01226 0.00000 -0.06782 -0.06757 -2.98279 D28 -3.13765 0.00014 0.00000 0.00622 0.00606 -3.13159 D29 0.43557 -0.00237 0.00000 -0.01471 -0.01465 0.42092 D30 -1.61164 0.02156 0.00000 0.07717 0.07693 -1.53471 D31 1.32075 0.01167 0.00000 0.02406 0.02401 1.34476 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08984 0.00042 0.00000 0.00459 0.00405 2.09389 D34 -2.11954 -0.00101 0.00000 -0.00782 -0.00777 -2.12731 D35 -2.08984 -0.00042 0.00000 -0.00459 -0.00405 -2.09389 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.07381 -0.00143 0.00000 -0.01241 -0.01182 2.06198 D38 2.11954 0.00101 0.00000 0.00782 0.00777 2.12731 D39 -2.07381 0.00143 0.00000 0.01241 0.01182 -2.06198 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.61164 -0.02156 0.00000 -0.07717 -0.07693 1.53471 D42 -1.32075 -0.01167 0.00000 -0.02406 -0.02401 -1.34476 Item Value Threshold Converged? Maximum Force 0.021558 0.000450 NO RMS Force 0.009109 0.000300 NO Maximum Displacement 0.133473 0.001800 NO RMS Displacement 0.044501 0.001200 NO Predicted change in Energy=-1.430826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.738348 -1.284186 1.641128 2 6 0 -8.287340 -0.034738 1.850576 3 6 0 -7.950850 1.041124 1.053283 4 6 0 -9.682797 0.488193 -0.507830 5 6 0 -10.059705 -0.600572 0.253033 6 6 0 -9.470295 -1.837117 0.080016 7 1 0 -6.872584 -1.378394 1.006990 8 1 0 -7.886855 -2.084144 2.345316 9 1 0 -9.160365 0.044746 2.480583 10 1 0 -7.087305 0.971192 0.413008 11 1 0 -8.263746 2.039995 1.302722 12 1 0 -9.095162 0.330176 -1.396801 13 1 0 -10.236849 1.410074 -0.475761 14 1 0 -10.640431 -0.427771 1.146506 15 1 0 -8.880441 -2.019410 -0.802819 16 1 0 -9.859958 -2.714065 0.566834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380718 0.000000 3 C 2.407860 1.380718 0.000000 4 C 3.397092 2.789773 2.396340 0.000000 5 C 2.789773 2.452262 2.789773 1.380718 0.000000 6 C 2.396340 2.789773 3.397092 2.407860 1.380718 7 H 1.077290 2.125696 2.649315 3.698124 3.366184 8 H 1.076042 2.145978 3.382417 4.240610 3.361534 9 H 2.119641 1.079536 2.119641 3.065973 2.487414 10 H 2.649315 2.125696 1.077290 2.796035 3.366184 11 H 3.382417 2.145978 1.076042 2.774868 3.361534 12 H 3.698124 3.366184 2.796035 1.077290 2.125696 13 H 4.240610 3.361534 2.774868 1.076042 2.145978 14 H 3.065973 2.487414 3.065973 2.119641 1.079536 15 H 2.796035 3.366184 3.698124 2.649315 2.125696 16 H 2.774868 3.361534 4.240610 3.382417 2.145978 6 7 8 9 10 6 C 0.000000 7 H 2.796035 0.000000 8 H 2.774868 1.821523 0.000000 9 H 3.065973 3.070952 2.484411 0.000000 10 H 3.698124 2.432997 3.702455 3.070952 0.000000 11 H 4.240610 3.702455 4.270547 2.484411 1.821523 12 H 2.649315 3.692868 4.614367 3.888422 2.778093 13 H 3.382417 4.614367 5.068581 3.429709 3.301842 14 H 2.119641 3.888422 3.429709 2.047836 3.888422 15 H 1.077290 2.778093 3.301842 3.888422 3.692868 16 H 1.076042 3.301842 2.730007 3.429709 4.614367 11 12 13 14 15 11 H 0.000000 12 H 3.301842 0.000000 13 H 2.730007 1.821523 0.000000 14 H 3.429709 3.070952 2.484411 0.000000 15 H 4.614367 2.432997 3.702455 3.070952 0.000000 16 H 5.068581 3.702455 4.270547 2.484411 1.821523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203930 1.198170 -0.204034 2 6 0 0.000000 1.226131 0.471357 3 6 0 -1.203930 1.198170 -0.204034 4 6 0 -1.203930 -1.198170 -0.204034 5 6 0 0.000000 -1.226131 0.471357 6 6 0 1.203930 -1.198170 -0.204034 7 1 0 1.216498 1.389046 -1.264205 8 1 0 2.135274 1.365003 0.308443 9 1 0 0.000000 1.023918 1.531785 10 1 0 -1.216498 1.389046 -1.264205 11 1 0 -2.135274 1.365003 0.308443 12 1 0 -1.216498 -1.389046 -1.264205 13 1 0 -2.135274 -1.365003 0.308443 14 1 0 0.000000 -1.023918 1.531785 15 1 0 1.216498 -1.389046 -1.264205 16 1 0 2.135274 -1.365003 0.308443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803514 3.5773222 2.3363310 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6549168155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.568848080 A.U. after 10 cycles Convg = 0.7559D-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 -0.012026218 0.004465830 -0.000329298 2 6 0.037589314 0.005899760 0.009749084 3 6 -0.011063463 -0.006069132 0.002333971 4 6 0.000321228 -0.002434526 0.012595709 5 6 -0.012829458 -0.010196628 -0.035696528 6 6 -0.000641527 0.008100437 0.009932440 7 1 -0.003024917 -0.000350731 0.000082216 8 1 -0.004684169 0.000743240 -0.004328094 9 1 0.011816225 0.002564007 0.005870825 10 1 -0.003041124 -0.000173390 0.000037384 11 1 -0.004298007 -0.003482347 -0.003259854 12 1 0.000158644 0.000848149 0.002921536 13 1 0.004423437 -0.000697992 0.004601332 14 1 -0.006912090 -0.003415080 -0.011010183 15 1 0.000174851 0.000670808 0.002966368 16 1 0.004037275 0.003527594 0.003533091 ------------------------------------------------------------------- Cartesian Forces: Max 0.037589314 RMS 0.009473314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016973717 RMS 0.006848969 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 --- 0.04288 0.01455 0.01750 0.01962 0.02513 Eigenvalues --- 0.03612 0.00621 0.04516 0.05741 0.05746 Eigenvalues --- 0.05819 0.06005 0.06628 0.07594 0.07613 Eigenvalues --- 0.07737 0.07769 0.07837 0.07953 0.08394 Eigenvalues --- 0.08861 0.09620 0.13094 0.15396 0.15436 Eigenvalues --- 0.15685 0.17663 0.32739 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34496 0.34598 0.38543 0.40416 0.40556 Eigenvalues --- 0.42639 0.588371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00011 0.00000 0.00000 -0.00011 0.00000 R6 R7 R8 R9 R10 1 0.47427 0.00000 0.00000 -0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47427 -0.03449 -0.00136 -0.02952 0.00000 A5 A6 A7 A8 A9 1 0.00984 -0.00984 -0.09090 0.03449 0.00136 A10 A11 A12 A13 A14 1 0.03100 -0.10331 0.02952 -0.09090 0.03100 A15 A16 A17 A18 A19 1 -0.10331 0.03449 0.00136 0.02952 0.00000 A20 A21 A22 A23 A24 1 -0.00984 0.00984 -0.03449 -0.00136 -0.02952 A25 A26 A27 A28 A29 1 0.09090 -0.03100 0.10331 0.09090 -0.03100 A30 D1 D2 D3 D4 1 0.10331 -0.03931 -0.04074 -0.22907 -0.23050 D5 D6 D7 D8 D9 1 -0.05101 -0.03931 -0.22907 -0.05244 -0.04074 D10 D11 D12 D13 D14 1 -0.23050 0.00000 -0.01931 -0.02911 0.01931 D15 D16 D17 D18 D19 1 0.00000 -0.00980 0.02911 0.00980 0.00000 D20 D21 D22 D23 D24 1 0.05101 0.05244 0.03931 0.04074 0.22907 D25 D26 D27 D28 D29 1 0.23050 0.03931 0.22907 0.04074 0.23050 D30 D31 D32 D33 D34 1 -0.05101 -0.05244 0.00000 -0.01931 -0.02911 D35 D36 D37 D38 D39 1 0.01931 0.00000 -0.00980 0.02911 0.00980 D40 D41 D42 1 0.00000 0.05101 0.05244 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9428 Tangent TS vect // Eig F Eigenval 1 R1 0.05424 0.00011 0.00000 0.04288 2 R2 0.00302 0.00000 -0.02729 0.01455 3 R3 0.00411 0.00000 0.00000 0.01750 4 R4 -0.05424 -0.00011 0.00000 0.01962 5 R5 0.00000 0.00000 -0.01455 0.02513 6 R6 0.57675 0.47427 0.00000 0.03612 7 R7 -0.00302 0.00000 0.00000 0.00621 8 R8 -0.00411 0.00000 0.00000 0.04516 9 R9 -0.05424 -0.00011 0.00000 0.05741 10 R10 -0.00302 0.00000 0.00000 0.05746 11 R11 -0.00411 0.00000 -0.01398 0.05819 12 R12 0.05424 0.00011 0.00000 0.06005 13 R13 0.00000 0.00000 0.00000 0.06628 14 R14 0.00302 0.00000 0.00000 0.07594 15 R15 0.00411 0.00000 -0.00779 0.07613 16 R16 -0.57675 -0.47427 0.00000 0.07737 17 A1 -0.01368 -0.03449 0.00000 0.07769 18 A2 -0.02666 -0.00136 -0.00361 0.07837 19 A3 -0.02051 -0.02952 0.00000 0.07953 20 A4 0.00000 0.00000 0.00000 0.08394 21 A5 -0.00961 0.00984 0.00735 0.08861 22 A6 0.00961 -0.00984 0.00000 0.09620 23 A7 -0.11013 -0.09090 0.00000 0.13094 24 A8 0.01368 0.03449 0.00000 0.15396 25 A9 0.02666 0.00136 0.00000 0.15436 26 A10 -0.00350 0.03100 -0.01628 0.15685 27 A11 -0.03773 -0.10331 0.00000 0.17663 28 A12 0.02051 0.02952 0.00628 0.32739 29 A13 -0.11013 -0.09090 0.00000 0.34436 30 A14 -0.00350 0.03100 0.00000 0.34436 31 A15 -0.03773 -0.10331 0.00000 0.34436 32 A16 0.01368 0.03449 -0.00108 0.34436 33 A17 0.02666 0.00136 0.00000 0.34440 34 A18 0.02051 0.02952 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00961 -0.00984 -0.00721 0.34496 37 A21 -0.00961 0.00984 0.00000 0.34598 38 A22 -0.01368 -0.03449 0.00000 0.38543 39 A23 -0.02666 -0.00136 0.00000 0.40416 40 A24 -0.02051 -0.02952 -0.00112 0.40556 41 A25 0.11013 0.09090 0.00000 0.42639 42 A26 0.00350 -0.03100 0.04989 0.58837 43 A27 0.03773 0.10331 0.000001000.00000 44 A28 0.11013 0.09090 0.000001000.00000 45 A29 0.00350 -0.03100 0.000001000.00000 46 A30 0.03773 0.10331 0.000001000.00000 47 D1 0.00380 -0.03931 0.000001000.00000 48 D2 0.00520 -0.04074 0.000001000.00000 49 D3 -0.17102 -0.22907 0.000001000.00000 50 D4 -0.16962 -0.23050 0.000001000.00000 51 D5 -0.06179 -0.05101 0.000001000.00000 52 D6 0.00380 -0.03931 0.000001000.00000 53 D7 -0.17102 -0.22907 0.000001000.00000 54 D8 -0.06039 -0.05244 0.000001000.00000 55 D9 0.00520 -0.04074 0.000001000.00000 56 D10 -0.16962 -0.23050 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01061 -0.01931 0.000001000.00000 59 D13 0.00085 -0.02911 0.000001000.00000 60 D14 -0.01061 0.01931 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.00976 -0.00980 0.000001000.00000 63 D17 -0.00085 0.02911 0.000001000.00000 64 D18 0.00976 0.00980 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.06179 0.05101 0.000001000.00000 67 D21 0.06039 0.05244 0.000001000.00000 68 D22 -0.00380 0.03931 0.000001000.00000 69 D23 -0.00520 0.04074 0.000001000.00000 70 D24 0.17102 0.22907 0.000001000.00000 71 D25 0.16962 0.23050 0.000001000.00000 72 D26 -0.00380 0.03931 0.000001000.00000 73 D27 0.17102 0.22907 0.000001000.00000 74 D28 -0.00520 0.04074 0.000001000.00000 75 D29 0.16962 0.23050 0.000001000.00000 76 D30 -0.06179 -0.05101 0.000001000.00000 77 D31 -0.06039 -0.05244 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01061 -0.01931 0.000001000.00000 80 D34 0.00085 -0.02911 0.000001000.00000 81 D35 -0.01061 0.01931 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00976 -0.00980 0.000001000.00000 84 D38 -0.00085 0.02911 0.000001000.00000 85 D39 0.00976 0.00980 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.06179 0.05101 0.000001000.00000 88 D42 0.06039 0.05244 0.000001000.00000 RFO step: Lambda0=4.288144240D-02 Lambda=-2.97463053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04450309 RMS(Int)= 0.00104381 Iteration 2 RMS(Cart)= 0.00153411 RMS(Int)= 0.00024694 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60918 -0.01139 0.00000 -0.00222 -0.00222 2.60696 R2 2.03578 -0.00245 0.00000 -0.00257 -0.00257 2.03322 R3 2.03343 -0.00274 0.00000 -0.00272 -0.00272 2.03070 R4 2.60918 -0.01139 0.00000 -0.00222 -0.00222 2.60696 R5 2.04003 -0.00594 0.00000 -0.00120 -0.00120 2.03883 R6 4.52843 0.00780 0.00000 -0.10500 -0.10500 4.42342 R7 2.03578 -0.00245 0.00000 -0.00257 -0.00257 2.03322 R8 2.03343 -0.00274 0.00000 -0.00272 -0.00272 2.03070 R9 2.60918 -0.01139 0.00000 -0.00222 -0.00222 2.60696 R10 2.03578 -0.00245 0.00000 -0.00257 -0.00257 2.03322 R11 2.03343 -0.00274 0.00000 -0.00272 -0.00272 2.03070 R12 2.60918 -0.01139 0.00000 -0.00222 -0.00222 2.60696 R13 2.04003 -0.00594 0.00000 -0.00120 -0.00120 2.03883 R14 2.03578 -0.00245 0.00000 -0.00257 -0.00257 2.03322 R15 2.03343 -0.00274 0.00000 -0.00272 -0.00272 2.03070 R16 4.52843 0.00780 0.00000 -0.10500 -0.10500 4.42342 A1 2.08056 -0.00032 0.00000 -0.00010 0.00047 2.08103 A2 2.11601 -0.00113 0.00000 -0.00028 -0.00039 2.11561 A3 2.01653 0.00183 0.00000 0.00414 0.00365 2.02018 A4 2.11838 0.00834 0.00000 -0.00558 -0.00584 2.11254 A5 2.06770 -0.00495 0.00000 -0.00209 -0.00238 2.06533 A6 2.06770 -0.00495 0.00000 -0.00209 -0.00238 2.06533 A7 1.59105 0.00932 0.00000 0.04274 0.04285 1.63390 A8 2.08056 -0.00032 0.00000 -0.00010 0.00047 2.08103 A9 2.11601 -0.00113 0.00000 -0.00028 -0.00039 2.11561 A10 1.74892 -0.01251 0.00000 -0.04657 -0.04666 1.70225 A11 1.72647 0.00170 0.00000 -0.00755 -0.00776 1.71871 A12 2.01653 0.00183 0.00000 0.00414 0.00365 2.02018 A13 1.59105 0.00932 0.00000 0.04274 0.04285 1.63390 A14 1.74892 -0.01251 0.00000 -0.04657 -0.04666 1.70225 A15 1.72647 0.00170 0.00000 -0.00755 -0.00776 1.71871 A16 2.08056 -0.00032 0.00000 -0.00010 0.00047 2.08103 A17 2.11601 -0.00113 0.00000 -0.00028 -0.00039 2.11561 A18 2.01653 0.00183 0.00000 0.00414 0.00365 2.02018 A19 2.11838 0.00834 0.00000 -0.00558 -0.00584 2.11254 A20 2.06770 -0.00495 0.00000 -0.00209 -0.00238 2.06533 A21 2.06770 -0.00495 0.00000 -0.00209 -0.00238 2.06533 A22 2.08056 -0.00032 0.00000 -0.00010 0.00047 2.08103 A23 2.11601 -0.00113 0.00000 -0.00028 -0.00039 2.11561 A24 2.01653 0.00183 0.00000 0.00414 0.00365 2.02018 A25 1.59105 0.00932 0.00000 0.04274 0.04285 1.63390 A26 1.74892 -0.01251 0.00000 -0.04657 -0.04666 1.70225 A27 1.72647 0.00170 0.00000 -0.00755 -0.00776 1.71871 A28 1.59105 0.00932 0.00000 0.04274 0.04285 1.63390 A29 1.74892 -0.01251 0.00000 -0.04657 -0.04666 1.70225 A30 1.72647 0.00170 0.00000 -0.00755 -0.00776 1.71871 D1 0.25212 0.00786 0.00000 0.04683 0.04684 0.29896 D2 3.13159 0.00029 0.00000 0.00387 0.00392 3.13552 D3 2.98279 0.00933 0.00000 0.05831 0.05825 3.04104 D4 -0.42092 0.00176 0.00000 0.01534 0.01533 -0.40559 D5 1.53471 -0.01697 0.00000 -0.07596 -0.07592 1.45880 D6 -0.25212 -0.00786 0.00000 -0.04683 -0.04684 -0.29896 D7 -2.98279 -0.00933 0.00000 -0.05831 -0.05825 -3.04104 D8 -1.34476 -0.00940 0.00000 -0.03300 -0.03300 -1.37776 D9 -3.13159 -0.00029 0.00000 -0.00387 -0.00392 -3.13552 D10 0.42092 -0.00176 0.00000 -0.01534 -0.01533 0.40559 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09389 -0.00012 0.00000 -0.00335 -0.00278 -2.09667 D13 2.12731 0.00090 0.00000 0.00724 0.00733 2.13465 D14 2.09389 0.00012 0.00000 0.00335 0.00278 2.09667 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.06198 0.00102 0.00000 0.01059 0.01011 -2.05187 D17 -2.12731 -0.00090 0.00000 -0.00724 -0.00733 -2.13465 D18 2.06198 -0.00102 0.00000 -0.01059 -0.01011 2.05187 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.53471 0.01697 0.00000 0.07596 0.07592 -1.45880 D21 1.34476 0.00940 0.00000 0.03300 0.03300 1.37776 D22 0.25212 0.00786 0.00000 0.04683 0.04684 0.29896 D23 3.13159 0.00029 0.00000 0.00387 0.00392 3.13552 D24 2.98279 0.00933 0.00000 0.05831 0.05825 3.04104 D25 -0.42092 0.00176 0.00000 0.01534 0.01533 -0.40559 D26 -0.25212 -0.00786 0.00000 -0.04683 -0.04684 -0.29896 D27 -2.98279 -0.00933 0.00000 -0.05831 -0.05825 -3.04104 D28 -3.13159 -0.00029 0.00000 -0.00387 -0.00392 -3.13552 D29 0.42092 -0.00176 0.00000 -0.01534 -0.01533 0.40559 D30 -1.53471 0.01697 0.00000 0.07596 0.07592 -1.45880 D31 1.34476 0.00940 0.00000 0.03300 0.03300 1.37776 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09389 0.00012 0.00000 0.00335 0.00278 2.09667 D34 -2.12731 -0.00090 0.00000 -0.00724 -0.00733 -2.13465 D35 -2.09389 -0.00012 0.00000 -0.00335 -0.00278 -2.09667 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.06198 -0.00102 0.00000 -0.01059 -0.01011 2.05187 D38 2.12731 0.00090 0.00000 0.00724 0.00733 2.13465 D39 -2.06198 0.00102 0.00000 0.01059 0.01011 -2.05187 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.53471 -0.01697 0.00000 -0.07596 -0.07592 1.45880 D42 -1.34476 -0.00940 0.00000 -0.03300 -0.03300 -1.37776 Item Value Threshold Converged? Maximum Force 0.016974 0.000450 NO RMS Force 0.006849 0.000300 NO Maximum Displacement 0.125974 0.001800 NO RMS Displacement 0.044511 0.001200 NO Predicted change in Energy=-1.128080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.760594 -1.287369 1.624289 2 6 0 -8.265231 -0.027446 1.871429 3 6 0 -7.972566 1.032146 1.037909 4 6 0 -9.664353 0.492036 -0.487005 5 6 0 -10.082762 -0.607700 0.233174 6 6 0 -9.452381 -1.827479 0.099375 7 1 0 -6.926203 -1.397028 0.953917 8 1 0 -7.910331 -2.093418 2.319007 9 1 0 -9.105704 0.065154 2.541550 10 1 0 -7.140978 0.953149 0.359786 11 1 0 -8.287303 2.031612 1.276187 12 1 0 -9.036626 0.347956 -1.348881 13 1 0 -10.208013 1.418418 -0.455069 14 1 0 -10.707094 -0.446096 1.098116 15 1 0 -8.821851 -2.002221 -0.754750 16 1 0 -9.831040 -2.706612 0.587751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379545 0.000000 3 C 2.401859 1.379545 0.000000 4 C 3.353826 2.790989 2.340774 0.000000 5 C 2.790989 2.514755 2.790989 1.379545 0.000000 6 C 2.340774 2.790989 3.353826 2.401859 1.379545 7 H 1.075932 2.123812 2.646283 3.625230 3.332623 8 H 1.074602 2.143484 3.378496 4.199390 3.358202 9 H 2.116603 1.078903 2.116603 3.109094 2.595376 10 H 2.646283 2.123812 1.075932 2.701315 3.332623 11 H 3.378496 2.143484 1.074602 2.715771 3.358202 12 H 3.625230 3.332623 2.701315 1.075932 2.123812 13 H 4.199390 3.358202 2.715771 1.074602 2.143484 14 H 3.109094 2.595376 3.109094 2.116603 1.078903 15 H 2.701315 3.332623 3.625230 2.646283 2.123812 16 H 2.715771 3.358202 4.199390 3.378496 2.143484 6 7 8 9 10 6 C 0.000000 7 H 2.701315 0.000000 8 H 2.715771 1.821246 0.000000 9 H 3.109094 3.067373 2.477474 0.000000 10 H 3.625230 2.433609 3.702975 3.067373 0.000000 11 H 4.199390 3.702975 4.271470 2.477474 1.821246 12 H 2.646283 3.577951 4.547775 3.901308 2.622839 13 H 3.378496 4.547775 5.030690 3.467872 3.207362 14 H 2.116603 3.901308 3.467872 2.215700 3.901308 15 H 1.075932 2.622839 3.207362 3.901308 3.577951 16 H 1.074602 3.207362 2.657514 3.467872 4.547775 11 12 13 14 15 11 H 0.000000 12 H 3.207362 0.000000 13 H 2.657514 1.821246 0.000000 14 H 3.467872 3.067373 2.477474 0.000000 15 H 4.547775 2.433609 3.702975 3.067373 0.000000 16 H 5.030690 3.702975 4.271470 2.477474 1.821246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200929 1.170387 -0.202617 2 6 0 0.000000 1.257378 0.470693 3 6 0 -1.200929 1.170387 -0.202617 4 6 0 -1.200929 -1.170387 -0.202617 5 6 0 0.000000 -1.257378 0.470693 6 6 0 1.200929 -1.170387 -0.202617 7 1 0 1.216804 1.311419 -1.269148 8 1 0 2.135735 1.328757 0.303176 9 1 0 0.000000 1.107850 1.539184 10 1 0 -1.216804 1.311419 -1.269148 11 1 0 -2.135735 1.328757 0.303176 12 1 0 -1.216804 -1.311419 -1.269148 13 1 0 -2.135735 -1.328757 0.303176 14 1 0 0.000000 -1.107850 1.539184 15 1 0 1.216804 -1.311419 -1.269148 16 1 0 2.135735 -1.328757 0.303176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4921107 3.6321921 2.3637555 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4032015156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.580169447 A.U. after 10 cycles Convg = 0.6641D-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 -0.012196468 0.002469162 -0.001055338 2 6 0.029686142 0.003911717 0.004742030 3 6 -0.011540119 -0.004712951 0.000760321 4 6 0.001372086 -0.000590680 0.012398904 5 6 -0.007097879 -0.007831724 -0.028413722 6 6 0.000715737 0.006591433 0.010583244 7 1 -0.001458667 -0.000350736 0.000571321 8 1 -0.003171244 0.000574114 -0.002585411 9 1 0.009567888 0.002101529 0.004854182 10 1 -0.001520349 0.000324221 0.000400690 11 1 -0.002912573 -0.002256397 -0.001869850 12 1 -0.000417460 0.000676323 0.001394793 13 1 0.002643644 -0.000482554 0.003138318 14 1 -0.005699931 -0.002772781 -0.008907663 15 1 -0.000355778 0.000001365 0.001565424 16 1 0.002384973 0.002347958 0.002422757 ------------------------------------------------------------------- Cartesian Forces: Max 0.029686142 RMS 0.007609763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013289649 RMS 0.005168277 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 --- 0.04252 0.01604 0.01697 0.01978 0.02612 Eigenvalues --- 0.03725 0.00613 0.04722 0.05678 0.05769 Eigenvalues --- 0.06051 0.06131 0.06769 0.07449 0.07472 Eigenvalues --- 0.07758 0.07771 0.07872 0.07883 0.08591 Eigenvalues --- 0.09078 0.09301 0.13599 0.15215 0.15246 Eigenvalues --- 0.15536 0.17914 0.32677 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34598 0.38522 0.40392 0.40541 Eigenvalues --- 0.42608 0.582931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00030 0.00000 0.00000 -0.00030 0.00000 R6 R7 R8 R9 R10 1 0.46161 0.00000 0.00000 -0.00030 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00030 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46161 -0.03860 0.00891 -0.03264 0.00000 A5 A6 A7 A8 A9 1 0.01157 -0.01157 -0.08870 0.03860 -0.00891 A10 A11 A12 A13 A14 1 0.03436 -0.10445 0.03264 -0.08870 0.03436 A15 A16 A17 A18 A19 1 -0.10445 0.03860 -0.00891 0.03264 0.00000 A20 A21 A22 A23 A24 1 -0.01157 0.01157 -0.03860 0.00891 -0.03264 A25 A26 A27 A28 A29 1 0.08870 -0.03436 0.10445 0.08870 -0.03436 A30 D1 D2 D3 D4 1 0.10445 -0.04463 -0.04659 -0.23160 -0.23356 D5 D6 D7 D8 D9 1 -0.04983 -0.04463 -0.23160 -0.05180 -0.04659 D10 D11 D12 D13 D14 1 -0.23356 0.00000 -0.02770 -0.04596 0.02770 D15 D16 D17 D18 D19 1 0.00000 -0.01827 0.04596 0.01827 0.00000 D20 D21 D22 D23 D24 1 0.04983 0.05180 0.04463 0.04659 0.23160 D25 D26 D27 D28 D29 1 0.23356 0.04463 0.23160 0.04659 0.23356 D30 D31 D32 D33 D34 1 -0.04983 -0.05180 0.00000 -0.02770 -0.04596 D35 D36 D37 D38 D39 1 0.02770 0.00000 -0.01827 0.04596 0.01827 D40 D41 D42 1 0.00000 0.04983 0.05180 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9297 Tangent TS vect // Eig F Eigenval 1 R1 0.05421 0.00030 0.00000 0.04252 2 R2 0.00302 0.00000 -0.02247 0.01604 3 R3 0.00411 0.00000 0.00000 0.01697 4 R4 -0.05421 -0.00030 0.00000 0.01978 5 R5 0.00000 0.00000 -0.01404 0.02612 6 R6 0.57742 0.46161 0.00000 0.03725 7 R7 -0.00302 0.00000 0.00000 0.00613 8 R8 -0.00411 0.00000 0.00000 0.04722 9 R9 -0.05421 -0.00030 0.00000 0.05678 10 R10 -0.00302 0.00000 0.00000 0.05769 11 R11 -0.00411 0.00000 -0.01139 0.06051 12 R12 0.05421 0.00030 0.00000 0.06131 13 R13 0.00000 0.00000 0.00000 0.06769 14 R14 0.00302 0.00000 0.00747 0.07449 15 R15 0.00411 0.00000 0.00000 0.07472 16 R16 -0.57742 -0.46161 0.00000 0.07758 17 A1 -0.01183 -0.03860 0.00000 0.07771 18 A2 -0.02820 0.00891 0.00000 0.07872 19 A3 -0.01923 -0.03264 0.00013 0.07883 20 A4 0.00000 0.00000 0.00000 0.08591 21 A5 -0.00942 0.01157 0.00575 0.09078 22 A6 0.00942 -0.01157 0.00000 0.09301 23 A7 -0.10965 -0.08870 0.00000 0.13599 24 A8 0.01183 0.03860 0.00000 0.15215 25 A9 0.02820 -0.00891 0.00000 0.15246 26 A10 -0.00334 0.03436 -0.01128 0.15536 27 A11 -0.03816 -0.10445 0.00000 0.17914 28 A12 0.01923 0.03264 0.00502 0.32677 29 A13 -0.10965 -0.08870 0.00000 0.34436 30 A14 -0.00334 0.03436 0.00000 0.34436 31 A15 -0.03816 -0.10445 0.00000 0.34436 32 A16 0.01183 0.03860 -0.00052 0.34437 33 A17 0.02820 -0.00891 0.00000 0.34440 34 A18 0.01923 0.03264 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00942 -0.01157 -0.00444 0.34497 37 A21 -0.00942 0.01157 0.00000 0.34598 38 A22 -0.01183 -0.03860 0.00000 0.38522 39 A23 -0.02820 0.00891 0.00000 0.40392 40 A24 -0.01923 -0.03264 0.00026 0.40541 41 A25 0.10965 0.08870 0.00000 0.42608 42 A26 0.00334 -0.03436 0.03546 0.58293 43 A27 0.03816 0.10445 0.000001000.00000 44 A28 0.10965 0.08870 0.000001000.00000 45 A29 0.00334 -0.03436 0.000001000.00000 46 A30 0.03816 0.10445 0.000001000.00000 47 D1 0.00402 -0.04463 0.000001000.00000 48 D2 0.00562 -0.04659 0.000001000.00000 49 D3 -0.17080 -0.23160 0.000001000.00000 50 D4 -0.16920 -0.23356 0.000001000.00000 51 D5 -0.06160 -0.04983 0.000001000.00000 52 D6 0.00402 -0.04463 0.000001000.00000 53 D7 -0.17080 -0.23160 0.000001000.00000 54 D8 -0.06000 -0.05180 0.000001000.00000 55 D9 0.00562 -0.04659 0.000001000.00000 56 D10 -0.16920 -0.23356 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00922 -0.02770 0.000001000.00000 59 D13 -0.00126 -0.04596 0.000001000.00000 60 D14 -0.00922 0.02770 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.01048 -0.01827 0.000001000.00000 63 D17 0.00126 0.04596 0.000001000.00000 64 D18 0.01048 0.01827 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.06160 0.04983 0.000001000.00000 67 D21 0.06000 0.05180 0.000001000.00000 68 D22 -0.00402 0.04463 0.000001000.00000 69 D23 -0.00562 0.04659 0.000001000.00000 70 D24 0.17080 0.23160 0.000001000.00000 71 D25 0.16920 0.23356 0.000001000.00000 72 D26 -0.00402 0.04463 0.000001000.00000 73 D27 0.17080 0.23160 0.000001000.00000 74 D28 -0.00562 0.04659 0.000001000.00000 75 D29 0.16920 0.23356 0.000001000.00000 76 D30 -0.06160 -0.04983 0.000001000.00000 77 D31 -0.06000 -0.05180 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00922 -0.02770 0.000001000.00000 80 D34 -0.00126 -0.04596 0.000001000.00000 81 D35 -0.00922 0.02770 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01048 -0.01827 0.000001000.00000 84 D38 0.00126 0.04596 0.000001000.00000 85 D39 0.01048 0.01827 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.06160 0.04983 0.000001000.00000 88 D42 0.06000 0.05180 0.000001000.00000 RFO step: Lambda0=4.251796666D-02 Lambda=-2.25019151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04329302 RMS(Int)= 0.00102071 Iteration 2 RMS(Cart)= 0.00155162 RMS(Int)= 0.00020270 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00020270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60696 -0.00778 0.00000 -0.00151 -0.00151 2.60545 R2 2.03322 -0.00145 0.00000 -0.00151 -0.00151 2.03171 R3 2.03070 -0.00166 0.00000 -0.00176 -0.00176 2.02895 R4 2.60696 -0.00778 0.00000 -0.00151 -0.00151 2.60545 R5 2.03883 -0.00426 0.00000 -0.00054 -0.00054 2.03829 R6 4.42342 0.00447 0.00000 -0.10810 -0.10810 4.31532 R7 2.03322 -0.00145 0.00000 -0.00151 -0.00151 2.03171 R8 2.03070 -0.00166 0.00000 -0.00176 -0.00176 2.02895 R9 2.60696 -0.00778 0.00000 -0.00151 -0.00151 2.60545 R10 2.03322 -0.00145 0.00000 -0.00151 -0.00151 2.03171 R11 2.03070 -0.00166 0.00000 -0.00176 -0.00176 2.02895 R12 2.60696 -0.00778 0.00000 -0.00151 -0.00151 2.60545 R13 2.03883 -0.00426 0.00000 -0.00054 -0.00054 2.03829 R14 2.03322 -0.00145 0.00000 -0.00151 -0.00151 2.03171 R15 2.03070 -0.00166 0.00000 -0.00176 -0.00176 2.02895 R16 4.42342 0.00447 0.00000 -0.10810 -0.10810 4.31532 A1 2.08103 -0.00003 0.00000 -0.00017 0.00036 2.08139 A2 2.11561 -0.00102 0.00000 -0.00216 -0.00243 2.11319 A3 2.02018 0.00107 0.00000 0.00134 0.00110 2.02128 A4 2.11254 0.00633 0.00000 -0.00468 -0.00490 2.10764 A5 2.06533 -0.00383 0.00000 -0.00247 -0.00267 2.06266 A6 2.06533 -0.00383 0.00000 -0.00247 -0.00267 2.06266 A7 1.63390 0.00697 0.00000 0.04278 0.04268 1.67657 A8 2.08103 -0.00003 0.00000 -0.00017 0.00036 2.08139 A9 2.11561 -0.00102 0.00000 -0.00216 -0.00243 2.11319 A10 1.70225 -0.00932 0.00000 -0.04204 -0.04204 1.66021 A11 1.71871 0.00189 0.00000 -0.00025 -0.00032 1.71840 A12 2.02018 0.00107 0.00000 0.00134 0.00110 2.02128 A13 1.63390 0.00697 0.00000 0.04278 0.04268 1.67657 A14 1.70225 -0.00932 0.00000 -0.04204 -0.04204 1.66021 A15 1.71871 0.00189 0.00000 -0.00025 -0.00032 1.71840 A16 2.08103 -0.00003 0.00000 -0.00017 0.00036 2.08139 A17 2.11561 -0.00102 0.00000 -0.00216 -0.00243 2.11319 A18 2.02018 0.00107 0.00000 0.00134 0.00110 2.02128 A19 2.11254 0.00633 0.00000 -0.00468 -0.00490 2.10764 A20 2.06533 -0.00383 0.00000 -0.00247 -0.00267 2.06266 A21 2.06533 -0.00383 0.00000 -0.00247 -0.00267 2.06266 A22 2.08103 -0.00003 0.00000 -0.00017 0.00036 2.08139 A23 2.11561 -0.00102 0.00000 -0.00216 -0.00243 2.11319 A24 2.02018 0.00107 0.00000 0.00134 0.00110 2.02128 A25 1.63390 0.00697 0.00000 0.04278 0.04268 1.67657 A26 1.70225 -0.00932 0.00000 -0.04204 -0.04204 1.66021 A27 1.71871 0.00189 0.00000 -0.00025 -0.00032 1.71840 A28 1.63390 0.00697 0.00000 0.04278 0.04268 1.67657 A29 1.70225 -0.00932 0.00000 -0.04204 -0.04204 1.66021 A30 1.71871 0.00189 0.00000 -0.00025 -0.00032 1.71840 D1 0.29896 0.00654 0.00000 0.05198 0.05200 0.35096 D2 3.13552 0.00086 0.00000 0.01584 0.01585 -3.13182 D3 3.04104 0.00683 0.00000 0.04945 0.04947 3.09051 D4 -0.40559 0.00116 0.00000 0.01331 0.01332 -0.39227 D5 1.45880 -0.01329 0.00000 -0.07584 -0.07584 1.38295 D6 -0.29896 -0.00654 0.00000 -0.05198 -0.05200 -0.35096 D7 -3.04104 -0.00683 0.00000 -0.04945 -0.04947 -3.09051 D8 -1.37776 -0.00762 0.00000 -0.03969 -0.03969 -1.41745 D9 -3.13552 -0.00086 0.00000 -0.01584 -0.01585 3.13182 D10 0.40559 -0.00116 0.00000 -0.01331 -0.01332 0.39227 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09667 0.00011 0.00000 -0.00163 -0.00111 -2.09778 D13 2.13465 0.00079 0.00000 0.00700 0.00727 2.14192 D14 2.09667 -0.00011 0.00000 0.00163 0.00111 2.09778 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.05187 0.00068 0.00000 0.00863 0.00839 -2.04349 D17 -2.13465 -0.00079 0.00000 -0.00700 -0.00727 -2.14192 D18 2.05187 -0.00068 0.00000 -0.00863 -0.00839 2.04349 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.45880 0.01329 0.00000 0.07584 0.07584 -1.38295 D21 1.37776 0.00762 0.00000 0.03969 0.03969 1.41745 D22 0.29896 0.00654 0.00000 0.05198 0.05200 0.35096 D23 3.13552 0.00086 0.00000 0.01584 0.01585 -3.13182 D24 3.04104 0.00683 0.00000 0.04945 0.04947 3.09051 D25 -0.40559 0.00116 0.00000 0.01331 0.01332 -0.39227 D26 -0.29896 -0.00654 0.00000 -0.05198 -0.05200 -0.35096 D27 -3.04104 -0.00683 0.00000 -0.04945 -0.04947 -3.09051 D28 -3.13552 -0.00086 0.00000 -0.01584 -0.01585 3.13182 D29 0.40559 -0.00116 0.00000 -0.01331 -0.01332 0.39227 D30 -1.45880 0.01329 0.00000 0.07584 0.07584 -1.38295 D31 1.37776 0.00762 0.00000 0.03969 0.03969 1.41745 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09667 -0.00011 0.00000 0.00163 0.00111 2.09778 D34 -2.13465 -0.00079 0.00000 -0.00700 -0.00727 -2.14192 D35 -2.09667 0.00011 0.00000 -0.00163 -0.00111 -2.09778 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.05187 -0.00068 0.00000 -0.00863 -0.00839 2.04349 D38 2.13465 0.00079 0.00000 0.00700 0.00727 2.14192 D39 -2.05187 0.00068 0.00000 0.00863 0.00839 -2.04349 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.45880 -0.01329 0.00000 -0.07584 -0.07584 1.38295 D42 -1.37776 -0.00762 0.00000 -0.03969 -0.03969 -1.41745 Item Value Threshold Converged? Maximum Force 0.013290 0.000450 NO RMS Force 0.005168 0.000300 NO Maximum Displacement 0.123618 0.001800 NO RMS Displacement 0.043248 0.001200 NO Predicted change in Energy=-8.775881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.783533 -1.291329 1.607237 2 6 0 -8.240427 -0.021075 1.887663 3 6 0 -7.995089 1.023621 1.022011 4 6 0 -9.645532 0.496710 -0.465637 5 6 0 -10.101283 -0.615161 0.210355 6 6 0 -9.433977 -1.818239 0.119588 7 1 0 -6.978390 -1.417193 0.905939 8 1 0 -7.931141 -2.098764 2.299360 9 1 0 -9.042658 0.085866 2.600687 10 1 0 -7.193721 0.939078 0.310267 11 1 0 -8.307854 2.023426 1.257258 12 1 0 -8.982943 0.367862 -1.302471 13 1 0 -10.186538 1.423649 -0.436118 14 1 0 -10.772510 -0.466396 1.041462 15 1 0 -8.767611 -1.988409 -0.706799 16 1 0 -9.809825 -2.698541 0.605984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378743 0.000000 3 C 2.397131 1.378743 0.000000 4 C 3.310730 2.789345 2.283571 0.000000 5 C 2.789345 2.574701 2.789345 1.378743 0.000000 6 C 2.283571 2.789345 3.310730 2.397131 1.378743 7 H 1.075136 2.122655 2.646644 3.557794 3.298417 8 H 1.073673 2.140547 3.374166 4.161830 3.357757 9 H 2.114001 1.078617 2.114001 3.151919 2.706624 10 H 2.646644 2.122655 1.075136 2.609424 3.298417 11 H 3.374166 2.140547 1.073673 2.662445 3.357757 12 H 3.557794 3.298417 2.609424 1.075136 2.122655 13 H 4.161830 3.357757 2.662445 1.073673 2.140547 14 H 3.151919 2.706624 3.151919 2.114001 1.078617 15 H 2.609424 3.298417 3.557794 2.646644 2.122655 16 H 2.662445 3.357757 4.161830 3.374166 2.140547 6 7 8 9 10 6 C 0.000000 7 H 2.609424 0.000000 8 H 2.662445 1.820411 0.000000 9 H 3.151919 3.064728 2.469590 0.000000 10 H 3.557794 2.439919 3.705234 3.064728 0.000000 11 H 4.161830 3.705234 4.268528 2.469590 1.820411 12 H 2.646644 3.475878 4.490403 3.913787 2.475586 13 H 3.374166 4.490403 4.997704 3.510030 3.122315 14 H 2.114001 3.913787 3.510030 2.393442 3.913787 15 H 1.075136 2.475586 3.122315 3.913787 3.475878 16 H 1.073673 3.122315 2.599367 3.510030 4.490403 11 12 13 14 15 11 H 0.000000 12 H 3.122315 0.000000 13 H 2.599367 1.820411 0.000000 14 H 3.510030 3.064728 2.469590 0.000000 15 H 4.490403 2.439919 3.705234 3.064728 0.000000 16 H 4.997704 3.705234 4.268528 2.469590 1.820411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198565 1.141785 -0.199922 2 6 0 0.000000 1.287350 0.465799 3 6 0 -1.198565 1.141785 -0.199922 4 6 0 -1.198565 -1.141785 -0.199922 5 6 0 0.000000 -1.287350 0.465799 6 6 0 1.198565 -1.141785 -0.199922 7 1 0 1.219960 1.237793 -1.270549 8 1 0 2.134264 1.299683 0.302382 9 1 0 0.000000 1.196721 1.540602 10 1 0 -1.219960 1.237793 -1.270549 11 1 0 -2.134264 1.299683 0.302382 12 1 0 -1.219960 -1.237793 -1.270549 13 1 0 -2.134264 -1.299683 0.302382 14 1 0 0.000000 -1.196721 1.540602 15 1 0 1.219960 -1.237793 -1.270549 16 1 0 2.134264 -1.299683 0.302382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5084427 3.6888382 2.3890344 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1849655854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.588945385 A.U. after 10 cycles Convg = 0.6229D-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 -0.011248182 0.000721107 -0.001215945 2 6 0.022284470 0.002408184 0.001470234 3 6 -0.010897650 -0.003114593 -0.000246268 4 6 0.001758129 0.000925814 0.011161181 5 6 -0.003184382 -0.005722846 -0.021486444 6 6 0.001407597 0.004761513 0.010191505 7 1 -0.000199497 -0.000228087 0.001163286 8 1 -0.001841941 0.000357447 -0.001307692 9 1 0.008050341 0.001714003 0.003869847 10 1 -0.000285396 0.000711866 0.000925663 11 1 -0.001695968 -0.001239859 -0.000903889 12 1 -0.001096342 0.000452969 0.000194707 13 1 0.001340558 -0.000270436 0.001833124 14 1 -0.004575878 -0.002316967 -0.007510959 15 1 -0.001010442 -0.000486984 0.000432330 16 1 0.001194585 0.001326870 0.001429320 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284470 RMS 0.005977986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010017399 RMS 0.003790810 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 --- 0.04208 0.01633 0.01639 0.01993 0.02667 Eigenvalues --- 0.03836 0.00605 0.04930 0.05603 0.05794 Eigenvalues --- 0.06218 0.06292 0.06804 0.07214 0.07279 Eigenvalues --- 0.07825 0.07889 0.07899 0.07962 0.08825 Eigenvalues --- 0.08995 0.09260 0.14148 0.15051 0.15068 Eigenvalues --- 0.15495 0.18190 0.32604 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34598 0.38505 0.40383 0.40529 Eigenvalues --- 0.42548 0.579541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00042 0.00000 0.00000 -0.00042 0.00000 R6 R7 R8 R9 R10 1 0.44264 0.00000 0.00000 -0.00042 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00042 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44264 -0.04411 0.01961 -0.03636 0.00000 A5 A6 A7 A8 A9 1 0.01307 -0.01307 -0.08541 0.04411 -0.01961 A10 A11 A12 A13 A14 1 0.03947 -0.10596 0.03636 -0.08541 0.03947 A15 A16 A17 A18 A19 1 -0.10596 0.04411 -0.01961 0.03636 0.00000 A20 A21 A22 A23 A24 1 -0.01307 0.01307 -0.04411 0.01961 -0.03636 A25 A26 A27 A28 A29 1 0.08541 -0.03947 0.10596 0.08541 -0.03947 A30 D1 D2 D3 D4 1 0.10596 -0.05247 -0.05496 -0.23457 -0.23706 D5 D6 D7 D8 D9 1 -0.04770 -0.05247 -0.23457 -0.05019 -0.05496 D10 D11 D12 D13 D14 1 -0.23706 0.00000 -0.03772 -0.06471 0.03772 D15 D16 D17 D18 D19 1 0.00000 -0.02699 0.06471 0.02699 0.00000 D20 D21 D22 D23 D24 1 0.04770 0.05019 0.05247 0.05496 0.23457 D25 D26 D27 D28 D29 1 0.23706 0.05247 0.23457 0.05496 0.23706 D30 D31 D32 D33 D34 1 -0.04770 -0.05019 0.00000 -0.03772 -0.06471 D35 D36 D37 D38 D39 1 0.03772 0.00000 -0.02699 0.06471 0.02699 D40 D41 D42 1 0.00000 0.04770 0.05019 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9089 Tangent TS vect // Eig F Eigenval 1 R1 0.05413 0.00042 0.00000 0.04208 2 R2 0.00302 0.00000 0.00000 0.01633 3 R3 0.00411 0.00000 -0.01782 0.01639 4 R4 -0.05413 -0.00042 0.00000 0.01993 5 R5 0.00000 0.00000 -0.01113 0.02667 6 R6 0.57824 0.44264 0.00000 0.03836 7 R7 -0.00302 0.00000 0.00000 0.00605 8 R8 -0.00411 0.00000 0.00000 0.04930 9 R9 -0.05413 -0.00042 0.00000 0.05603 10 R10 -0.00302 0.00000 0.00000 0.05794 11 R11 -0.00411 0.00000 0.00000 0.06218 12 R12 0.05413 0.00042 -0.00780 0.06292 13 R13 0.00000 0.00000 0.00000 0.06804 14 R14 0.00302 0.00000 0.00000 0.07214 15 R15 0.00411 0.00000 0.00656 0.07279 16 R16 -0.57824 -0.44264 0.00000 0.07825 17 A1 -0.01068 -0.04411 0.00000 0.07889 18 A2 -0.03064 0.01961 0.00000 0.07899 19 A3 -0.01844 -0.03636 0.00155 0.07962 20 A4 0.00000 0.00000 0.00000 0.08825 21 A5 -0.00907 0.01307 0.00000 0.08995 22 A6 0.00907 -0.01307 0.00389 0.09260 23 A7 -0.10939 -0.08541 0.00000 0.14148 24 A8 0.01068 0.04411 0.00000 0.15051 25 A9 0.03064 -0.01961 0.00000 0.15068 26 A10 -0.00304 0.03947 -0.00744 0.15495 27 A11 -0.03875 -0.10596 0.00000 0.18190 28 A12 0.01844 0.03636 0.00409 0.32604 29 A13 -0.10939 -0.08541 0.00000 0.34436 30 A14 -0.00304 0.03947 0.00000 0.34436 31 A15 -0.03875 -0.10596 0.00000 0.34436 32 A16 0.01068 0.04411 -0.00047 0.34437 33 A17 0.03064 -0.01961 0.00000 0.34440 34 A18 0.01844 0.03636 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00907 -0.01307 -0.00256 0.34498 37 A21 -0.00907 0.01307 0.00000 0.34598 38 A22 -0.01068 -0.04411 0.00000 0.38505 39 A23 -0.03064 0.01961 0.00000 0.40383 40 A24 -0.01844 -0.03636 0.00218 0.40529 41 A25 0.10939 0.08541 0.00000 0.42548 42 A26 0.00304 -0.03947 0.02486 0.57954 43 A27 0.03875 0.10596 0.000001000.00000 44 A28 0.10939 0.08541 0.000001000.00000 45 A29 0.00304 -0.03947 0.000001000.00000 46 A30 0.03875 0.10596 0.000001000.00000 47 D1 0.00432 -0.05247 0.000001000.00000 48 D2 0.00604 -0.05496 0.000001000.00000 49 D3 -0.17026 -0.23457 0.000001000.00000 50 D4 -0.16853 -0.23706 0.000001000.00000 51 D5 -0.06110 -0.04770 0.000001000.00000 52 D6 0.00432 -0.05247 0.000001000.00000 53 D7 -0.17026 -0.23457 0.000001000.00000 54 D8 -0.05937 -0.05019 0.000001000.00000 55 D9 0.00604 -0.05496 0.000001000.00000 56 D10 -0.16853 -0.23706 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00775 -0.03772 0.000001000.00000 59 D13 -0.00368 -0.06471 0.000001000.00000 60 D14 -0.00775 0.03772 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.01143 -0.02699 0.000001000.00000 63 D17 0.00368 0.06471 0.000001000.00000 64 D18 0.01143 0.02699 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.06110 0.04770 0.000001000.00000 67 D21 0.05937 0.05019 0.000001000.00000 68 D22 -0.00432 0.05247 0.000001000.00000 69 D23 -0.00604 0.05496 0.000001000.00000 70 D24 0.17026 0.23457 0.000001000.00000 71 D25 0.16853 0.23706 0.000001000.00000 72 D26 -0.00432 0.05247 0.000001000.00000 73 D27 0.17026 0.23457 0.000001000.00000 74 D28 -0.00604 0.05496 0.000001000.00000 75 D29 0.16853 0.23706 0.000001000.00000 76 D30 -0.06110 -0.04770 0.000001000.00000 77 D31 -0.05937 -0.05019 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00775 -0.03772 0.000001000.00000 80 D34 -0.00368 -0.06471 0.000001000.00000 81 D35 -0.00775 0.03772 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01143 -0.02699 0.000001000.00000 84 D38 0.00368 0.06471 0.000001000.00000 85 D39 0.01143 0.02699 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.06110 0.04770 0.000001000.00000 88 D42 0.05937 0.05019 0.000001000.00000 RFO step: Lambda0=4.208267339D-02 Lambda=-1.56925717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04022428 RMS(Int)= 0.00096216 Iteration 2 RMS(Cart)= 0.00147653 RMS(Int)= 0.00019178 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00019178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60545 -0.00461 0.00000 0.00102 0.00102 2.60646 R2 2.03171 -0.00088 0.00000 -0.00107 -0.00107 2.03064 R3 2.02895 -0.00086 0.00000 -0.00073 -0.00073 2.02822 R4 2.60545 -0.00461 0.00000 0.00102 0.00102 2.60646 R5 2.03829 -0.00326 0.00000 -0.00068 -0.00068 2.03761 R6 4.31532 0.00288 0.00000 -0.10678 -0.10677 4.20855 R7 2.03171 -0.00088 0.00000 -0.00107 -0.00107 2.03064 R8 2.02895 -0.00086 0.00000 -0.00073 -0.00073 2.02822 R9 2.60545 -0.00461 0.00000 0.00102 0.00102 2.60646 R10 2.03171 -0.00088 0.00000 -0.00107 -0.00107 2.03064 R11 2.02895 -0.00086 0.00000 -0.00073 -0.00073 2.02822 R12 2.60545 -0.00461 0.00000 0.00102 0.00102 2.60646 R13 2.03829 -0.00326 0.00000 -0.00068 -0.00068 2.03761 R14 2.03171 -0.00088 0.00000 -0.00107 -0.00107 2.03064 R15 2.02895 -0.00086 0.00000 -0.00073 -0.00073 2.02822 R16 4.31532 0.00288 0.00000 -0.10677 -0.10677 4.20855 A1 2.08139 0.00001 0.00000 -0.00156 -0.00119 2.08020 A2 2.11319 -0.00085 0.00000 -0.00296 -0.00339 2.10980 A3 2.02128 0.00053 0.00000 -0.00189 -0.00197 2.01931 A4 2.10764 0.00506 0.00000 -0.00284 -0.00305 2.10459 A5 2.06266 -0.00304 0.00000 -0.00286 -0.00295 2.05971 A6 2.06266 -0.00304 0.00000 -0.00286 -0.00295 2.05971 A7 1.67657 0.00491 0.00000 0.04117 0.04086 1.71743 A8 2.08139 0.00001 0.00000 -0.00156 -0.00119 2.08020 A9 2.11319 -0.00085 0.00000 -0.00296 -0.00339 2.10980 A10 1.66021 -0.00640 0.00000 -0.03281 -0.03271 1.62751 A11 1.71840 0.00199 0.00000 0.00607 0.00611 1.72450 A12 2.02128 0.00053 0.00000 -0.00189 -0.00197 2.01931 A13 1.67657 0.00491 0.00000 0.04117 0.04086 1.71743 A14 1.66021 -0.00640 0.00000 -0.03281 -0.03271 1.62751 A15 1.71840 0.00199 0.00000 0.00607 0.00611 1.72450 A16 2.08139 0.00001 0.00000 -0.00156 -0.00119 2.08020 A17 2.11319 -0.00085 0.00000 -0.00296 -0.00339 2.10980 A18 2.02128 0.00053 0.00000 -0.00189 -0.00197 2.01931 A19 2.10764 0.00506 0.00000 -0.00284 -0.00305 2.10459 A20 2.06266 -0.00304 0.00000 -0.00286 -0.00295 2.05971 A21 2.06266 -0.00304 0.00000 -0.00286 -0.00295 2.05971 A22 2.08139 0.00001 0.00000 -0.00156 -0.00119 2.08020 A23 2.11319 -0.00085 0.00000 -0.00296 -0.00339 2.10980 A24 2.02128 0.00053 0.00000 -0.00189 -0.00197 2.01931 A25 1.67657 0.00491 0.00000 0.04117 0.04086 1.71743 A26 1.66021 -0.00640 0.00000 -0.03281 -0.03271 1.62751 A27 1.71840 0.00199 0.00000 0.00607 0.00611 1.72450 A28 1.67657 0.00491 0.00000 0.04117 0.04086 1.71743 A29 1.66021 -0.00640 0.00000 -0.03281 -0.03271 1.62751 A30 1.71840 0.00199 0.00000 0.00607 0.00611 1.72450 D1 0.35096 0.00545 0.00000 0.05953 0.05953 0.41050 D2 -3.13182 0.00146 0.00000 0.03092 0.03087 -3.10095 D3 3.09051 0.00468 0.00000 0.04082 0.04091 3.13142 D4 -0.39227 0.00069 0.00000 0.01220 0.01225 -0.38002 D5 1.38295 -0.01002 0.00000 -0.07391 -0.07398 1.30897 D6 -0.35096 -0.00545 0.00000 -0.05953 -0.05953 -0.41050 D7 -3.09051 -0.00468 0.00000 -0.04081 -0.04091 -3.13142 D8 -1.41745 -0.00603 0.00000 -0.04530 -0.04532 -1.46277 D9 3.13182 -0.00146 0.00000 -0.03091 -0.03087 3.10095 D10 0.39227 -0.00069 0.00000 -0.01220 -0.01225 0.38002 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09778 0.00030 0.00000 0.00052 0.00093 -2.09685 D13 2.14192 0.00076 0.00000 0.00836 0.00875 2.15067 D14 2.09778 -0.00030 0.00000 -0.00052 -0.00093 2.09685 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.04349 0.00047 0.00000 0.00785 0.00782 -2.03566 D17 -2.14192 -0.00076 0.00000 -0.00836 -0.00875 -2.15067 D18 2.04349 -0.00047 0.00000 -0.00785 -0.00782 2.03566 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.38295 0.01002 0.00000 0.07391 0.07398 -1.30897 D21 1.41745 0.00603 0.00000 0.04530 0.04532 1.46277 D22 0.35096 0.00545 0.00000 0.05953 0.05953 0.41050 D23 -3.13182 0.00146 0.00000 0.03091 0.03087 -3.10095 D24 3.09051 0.00468 0.00000 0.04081 0.04091 3.13142 D25 -0.39227 0.00069 0.00000 0.01220 0.01225 -0.38002 D26 -0.35096 -0.00545 0.00000 -0.05953 -0.05953 -0.41050 D27 -3.09051 -0.00468 0.00000 -0.04082 -0.04091 -3.13142 D28 3.13182 -0.00146 0.00000 -0.03092 -0.03087 3.10095 D29 0.39227 -0.00069 0.00000 -0.01220 -0.01225 0.38002 D30 -1.38295 0.01002 0.00000 0.07392 0.07398 -1.30897 D31 1.41745 0.00603 0.00000 0.04530 0.04532 1.46277 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09778 -0.00030 0.00000 -0.00052 -0.00093 2.09685 D34 -2.14192 -0.00076 0.00000 -0.00836 -0.00875 -2.15067 D35 -2.09778 0.00030 0.00000 0.00052 0.00093 -2.09685 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.04349 -0.00047 0.00000 -0.00785 -0.00782 2.03566 D38 2.14192 0.00076 0.00000 0.00836 0.00875 2.15067 D39 -2.04349 0.00047 0.00000 0.00785 0.00782 -2.03566 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.38295 -0.01002 0.00000 -0.07392 -0.07398 1.30897 D42 -1.41745 -0.00603 0.00000 -0.04530 -0.04532 -1.46277 Item Value Threshold Converged? Maximum Force 0.010017 0.000450 NO RMS Force 0.003791 0.000300 NO Maximum Displacement 0.131616 0.001800 NO RMS Displacement 0.040130 0.001200 NO Predicted change in Energy=-6.393502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.806458 -1.296868 1.591266 2 6 0 -8.214250 -0.015751 1.899262 3 6 0 -8.017912 1.016975 1.006320 4 6 0 -9.627519 0.503102 -0.444520 5 6 0 -10.115153 -0.622622 0.185858 6 6 0 -9.416064 -1.810741 0.140426 7 1 0 -7.024774 -1.438249 0.867610 8 1 0 -7.948464 -2.102277 2.286317 9 1 0 -8.973009 0.106117 2.655615 10 1 0 -7.241321 0.931316 0.268577 11 1 0 -8.324944 2.017363 1.244860 12 1 0 -8.938967 0.389336 -1.261618 13 1 0 -10.172076 1.427658 -0.420077 14 1 0 -10.834104 -0.488045 0.978094 15 1 0 -8.722420 -1.980229 -0.662585 16 1 0 -9.795596 -2.691981 0.621380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379281 0.000000 3 C 2.395986 1.379281 0.000000 4 C 3.271175 2.785651 2.227069 0.000000 5 C 2.785651 2.630110 2.785651 1.379281 0.000000 6 C 2.227069 2.785651 3.271175 2.395986 1.379281 7 H 1.074568 2.121947 2.652110 3.502115 3.268099 8 H 1.073287 2.138702 3.372381 4.130944 3.360930 9 H 2.112356 1.078257 2.112356 3.193246 2.816958 10 H 2.652110 2.121947 1.074568 2.527017 3.268099 11 H 3.372381 2.138702 1.073287 2.616045 3.360930 12 H 3.502115 3.268099 2.527017 1.074568 2.121947 13 H 4.130944 3.360930 2.616045 1.073287 2.138702 14 H 3.193246 2.816958 3.193246 2.112356 1.078257 15 H 2.527017 3.268099 3.502115 2.652110 2.121947 16 H 2.616045 3.360930 4.130944 3.372381 2.138702 6 7 8 9 10 6 C 0.000000 7 H 2.527017 0.000000 8 H 2.616045 1.818479 0.000000 9 H 3.193246 3.062295 2.462332 0.000000 10 H 3.502115 2.453685 3.711335 3.062295 0.000000 11 H 4.130944 3.711335 4.265888 2.462332 1.818479 12 H 2.652110 3.396735 4.447142 3.927606 2.348880 13 H 3.372381 4.447142 4.972873 3.555856 3.051217 14 H 2.112356 3.927606 3.555856 2.575030 3.927606 15 H 1.074568 2.348880 3.051217 3.927606 3.396735 16 H 1.073287 3.051217 2.555712 3.555856 4.447142 11 12 13 14 15 11 H 0.000000 12 H 3.051217 0.000000 13 H 2.555712 1.818479 0.000000 14 H 3.555856 3.062295 2.462332 0.000000 15 H 4.447142 2.453685 3.711335 3.062295 0.000000 16 H 4.972873 3.711335 4.265888 2.462332 1.818479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197993 1.113534 -0.195946 2 6 0 0.000000 1.315055 0.457216 3 6 0 -1.197993 1.113534 -0.195946 4 6 0 -1.197993 -1.113534 -0.195946 5 6 0 0.000000 -1.315055 0.457216 6 6 0 1.197993 -1.113534 -0.195946 7 1 0 1.226842 1.174440 -1.268398 8 1 0 2.132944 1.277856 0.304863 9 1 0 0.000000 1.287515 1.535122 10 1 0 -1.226842 1.174440 -1.268398 11 1 0 -2.132944 1.277856 0.304863 12 1 0 -1.226842 -1.174440 -1.268398 13 1 0 -2.132944 -1.277856 0.304863 14 1 0 0.000000 -1.287515 1.535122 15 1 0 1.226842 -1.174440 -1.268398 16 1 0 2.132944 -1.277856 0.304863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220036 3.7443651 2.4088120 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8755398494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.595295388 A.U. after 10 cycles Convg = 0.5759D-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 -0.009305710 0.000238906 -0.000725280 2 6 0.015885574 0.001269134 -0.000722285 3 6 -0.009088774 -0.002134914 -0.000125171 4 6 0.001236436 0.001161450 0.009181590 5 6 -0.000453632 -0.003947221 -0.015449839 6 6 0.001019500 0.003535270 0.008581482 7 1 0.000817070 -0.000066978 0.001609179 8 1 -0.000848520 0.000291353 -0.000433466 9 1 0.006629359 0.001339186 0.002900878 10 1 0.000723583 0.000956005 0.001350565 11 1 -0.000766961 -0.000601112 -0.000207848 12 1 -0.001623018 0.000206844 -0.000764574 13 1 0.000430519 -0.000218812 0.000871516 14 1 -0.003474855 -0.001886624 -0.006206686 15 1 -0.001529531 -0.000816139 -0.000505960 16 1 0.000348960 0.000673653 0.000645898 ------------------------------------------------------------------- Cartesian Forces: Max 0.015885574 RMS 0.004525429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007070005 RMS 0.002698545 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 --- 0.04155 0.01565 0.01685 0.02005 0.02694 Eigenvalues --- 0.03938 0.00600 0.05097 0.05526 0.05875 Eigenvalues --- 0.06281 0.06494 0.06770 0.06956 0.07169 Eigenvalues --- 0.07902 0.07968 0.08020 0.08068 0.08747 Eigenvalues --- 0.09093 0.09446 0.14701 0.14920 0.14920 Eigenvalues --- 0.15499 0.18481 0.32522 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34499 0.34598 0.38492 0.40395 0.40492 Eigenvalues --- 0.42463 0.576981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00046 0.00000 0.00000 -0.00046 0.00000 R6 R7 R8 R9 R10 1 0.41695 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 -0.41695 -0.05076 0.03022 -0.04017 0.00000 A5 A6 A7 A8 A9 1 0.01427 -0.01427 -0.08083 0.05076 -0.03022 A10 A11 A12 A13 A14 1 0.04641 -0.10736 0.04017 -0.08083 0.04641 A15 A16 A17 A18 A19 1 -0.10736 0.05076 -0.03022 0.04017 0.00000 A20 A21 A22 A23 A24 1 -0.01427 0.01427 -0.05076 0.03022 -0.04017 A25 A26 A27 A28 A29 1 0.08083 -0.04641 0.10736 0.08083 -0.04641 A30 D1 D2 D3 D4 1 0.10736 -0.06318 -0.06612 -0.23746 -0.24041 D5 D6 D7 D8 D9 1 -0.04455 -0.06318 -0.23746 -0.04749 -0.06612 D10 D11 D12 D13 D14 1 -0.24041 0.00000 -0.04910 -0.08435 0.04910 D15 D16 D17 D18 D19 1 0.00000 -0.03524 0.08435 0.03524 0.00000 D20 D21 D22 D23 D24 1 0.04455 0.04749 0.06318 0.06612 0.23746 D25 D26 D27 D28 D29 1 0.24041 0.06318 0.23746 0.06612 0.24041 D30 D31 D32 D33 D34 1 -0.04455 -0.04749 0.00000 -0.04910 -0.08435 D35 D36 D37 D38 D39 1 0.04910 0.00000 -0.03524 0.08435 0.03524 D40 D41 D42 1 0.00000 0.04455 0.04749 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8791 Tangent TS vect // Eig F Eigenval 1 R1 0.05398 0.00046 0.00000 0.04155 2 R2 0.00302 0.00000 0.00000 0.01565 3 R3 0.00411 0.00000 -0.01302 0.01685 4 R4 -0.05398 -0.00046 0.00000 0.02005 5 R5 0.00000 0.00000 -0.00787 0.02694 6 R6 0.57923 0.41695 0.00000 0.03938 7 R7 -0.00302 0.00000 0.00000 0.00600 8 R8 -0.00411 0.00000 0.00000 0.05097 9 R9 -0.05398 -0.00046 0.00000 0.05526 10 R10 -0.00302 0.00000 0.00000 0.05875 11 R11 -0.00411 0.00000 0.00000 0.06281 12 R12 0.05398 0.00046 -0.00337 0.06494 13 R13 0.00000 0.00000 0.00000 0.06770 14 R14 0.00302 0.00000 0.00000 0.06956 15 R15 0.00411 0.00000 0.00540 0.07169 16 R16 -0.57923 -0.41695 0.00000 0.07902 17 A1 -0.01049 -0.05076 0.00000 0.07968 18 A2 -0.03388 0.03022 0.00000 0.08020 19 A3 -0.01831 -0.04017 0.00198 0.08068 20 A4 0.00000 0.00000 0.00000 0.08747 21 A5 -0.00857 0.01427 0.00000 0.09093 22 A6 0.00857 -0.01427 0.00249 0.09446 23 A7 -0.10926 -0.08083 0.00000 0.14701 24 A8 0.01049 0.05076 0.00000 0.14920 25 A9 0.03388 -0.03022 0.00000 0.14920 26 A10 -0.00270 0.04641 -0.00484 0.15499 27 A11 -0.03946 -0.10736 0.00000 0.18481 28 A12 0.01831 0.04017 0.00327 0.32522 29 A13 -0.10926 -0.08083 0.00000 0.34436 30 A14 -0.00270 0.04641 0.00000 0.34436 31 A15 -0.03946 -0.10736 0.00000 0.34436 32 A16 0.01049 0.05076 -0.00032 0.34437 33 A17 0.03388 -0.03022 0.00000 0.34440 34 A18 0.01831 0.04017 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00857 -0.01427 -0.00135 0.34499 37 A21 -0.00857 0.01427 0.00000 0.34598 38 A22 -0.01049 -0.05076 0.00000 0.38492 39 A23 -0.03388 0.03022 0.00000 0.40395 40 A24 -0.01831 -0.04017 0.00269 0.40492 41 A25 0.10926 0.08083 0.00000 0.42463 42 A26 0.00270 -0.04641 0.01776 0.57698 43 A27 0.03946 0.10736 0.000001000.00000 44 A28 0.10926 0.08083 0.000001000.00000 45 A29 0.00270 -0.04641 0.000001000.00000 46 A30 0.03946 0.10736 0.000001000.00000 47 D1 0.00462 -0.06318 0.000001000.00000 48 D2 0.00639 -0.06612 0.000001000.00000 49 D3 -0.16940 -0.23746 0.000001000.00000 50 D4 -0.16763 -0.24041 0.000001000.00000 51 D5 -0.06022 -0.04455 0.000001000.00000 52 D6 0.00462 -0.06318 0.000001000.00000 53 D7 -0.16940 -0.23746 0.000001000.00000 54 D8 -0.05845 -0.04749 0.000001000.00000 55 D9 0.00639 -0.06612 0.000001000.00000 56 D10 -0.16763 -0.24041 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00637 -0.04910 0.000001000.00000 59 D13 -0.00622 -0.08435 0.000001000.00000 60 D14 -0.00637 0.04910 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.01259 -0.03524 0.000001000.00000 63 D17 0.00622 0.08435 0.000001000.00000 64 D18 0.01259 0.03524 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.06022 0.04455 0.000001000.00000 67 D21 0.05845 0.04749 0.000001000.00000 68 D22 -0.00462 0.06318 0.000001000.00000 69 D23 -0.00639 0.06612 0.000001000.00000 70 D24 0.16940 0.23746 0.000001000.00000 71 D25 0.16763 0.24041 0.000001000.00000 72 D26 -0.00462 0.06318 0.000001000.00000 73 D27 0.16940 0.23746 0.000001000.00000 74 D28 -0.00639 0.06612 0.000001000.00000 75 D29 0.16763 0.24041 0.000001000.00000 76 D30 -0.06022 -0.04455 0.000001000.00000 77 D31 -0.05845 -0.04749 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00637 -0.04910 0.000001000.00000 80 D34 -0.00622 -0.08435 0.000001000.00000 81 D35 -0.00637 0.04910 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01259 -0.03524 0.000001000.00000 84 D38 0.00622 0.08435 0.000001000.00000 85 D39 0.01259 0.03524 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.06022 0.04455 0.000001000.00000 88 D42 0.05845 0.04749 0.000001000.00000 RFO step: Lambda0=4.154539965D-02 Lambda=-9.48885944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.03526346 RMS(Int)= 0.00088106 Iteration 2 RMS(Cart)= 0.00133431 RMS(Int)= 0.00019498 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00019498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60646 -0.00288 0.00000 0.00187 0.00187 2.60833 R2 2.03064 -0.00048 0.00000 -0.00068 -0.00068 2.02996 R3 2.02822 -0.00039 0.00000 -0.00011 -0.00011 2.02811 R4 2.60646 -0.00288 0.00000 0.00187 0.00187 2.60833 R5 2.03761 -0.00248 0.00000 -0.00046 -0.00046 2.03715 R6 4.20855 0.00280 0.00000 -0.09709 -0.09709 4.11146 R7 2.03064 -0.00048 0.00000 -0.00068 -0.00068 2.02996 R8 2.02822 -0.00039 0.00000 -0.00011 -0.00011 2.02811 R9 2.60646 -0.00288 0.00000 0.00187 0.00187 2.60833 R10 2.03064 -0.00048 0.00000 -0.00068 -0.00068 2.02996 R11 2.02822 -0.00039 0.00000 -0.00011 -0.00011 2.02811 R12 2.60646 -0.00288 0.00000 0.00187 0.00187 2.60833 R13 2.03761 -0.00248 0.00000 -0.00046 -0.00046 2.03715 R14 2.03064 -0.00048 0.00000 -0.00068 -0.00068 2.02996 R15 2.02822 -0.00039 0.00000 -0.00011 -0.00011 2.02811 R16 4.20855 0.00280 0.00000 -0.09709 -0.09709 4.11146 A1 2.08020 -0.00007 0.00000 -0.00343 -0.00335 2.07685 A2 2.10980 -0.00074 0.00000 -0.00488 -0.00543 2.10437 A3 2.01931 0.00021 0.00000 -0.00477 -0.00484 2.01447 A4 2.10459 0.00393 0.00000 -0.00298 -0.00319 2.10140 A5 2.05971 -0.00231 0.00000 -0.00205 -0.00207 2.05764 A6 2.05971 -0.00231 0.00000 -0.00205 -0.00207 2.05764 A7 1.71743 0.00315 0.00000 0.03825 0.03786 1.75529 A8 2.08020 -0.00007 0.00000 -0.00343 -0.00335 2.07685 A9 2.10980 -0.00074 0.00000 -0.00488 -0.00543 2.10437 A10 1.62751 -0.00378 0.00000 -0.01870 -0.01855 1.60896 A11 1.72450 0.00190 0.00000 0.01075 0.01087 1.73537 A12 2.01931 0.00021 0.00000 -0.00477 -0.00484 2.01447 A13 1.71743 0.00315 0.00000 0.03825 0.03786 1.75529 A14 1.62751 -0.00378 0.00000 -0.01870 -0.01855 1.60896 A15 1.72450 0.00190 0.00000 0.01075 0.01087 1.73537 A16 2.08020 -0.00007 0.00000 -0.00343 -0.00335 2.07685 A17 2.10980 -0.00074 0.00000 -0.00488 -0.00543 2.10437 A18 2.01931 0.00021 0.00000 -0.00477 -0.00484 2.01447 A19 2.10459 0.00393 0.00000 -0.00298 -0.00319 2.10140 A20 2.05971 -0.00231 0.00000 -0.00205 -0.00207 2.05764 A21 2.05971 -0.00231 0.00000 -0.00205 -0.00207 2.05764 A22 2.08020 -0.00007 0.00000 -0.00343 -0.00335 2.07685 A23 2.10980 -0.00074 0.00000 -0.00488 -0.00543 2.10437 A24 2.01931 0.00021 0.00000 -0.00477 -0.00484 2.01447 A25 1.71743 0.00315 0.00000 0.03825 0.03786 1.75529 A26 1.62751 -0.00378 0.00000 -0.01870 -0.01855 1.60896 A27 1.72450 0.00190 0.00000 0.01076 0.01087 1.73537 A28 1.71743 0.00315 0.00000 0.03825 0.03786 1.75529 A29 1.62751 -0.00378 0.00000 -0.01870 -0.01855 1.60896 A30 1.72450 0.00190 0.00000 0.01076 0.01087 1.73537 D1 0.41050 0.00449 0.00000 0.06978 0.06975 0.48024 D2 -3.10095 0.00190 0.00000 0.04813 0.04802 -3.05293 D3 3.13142 0.00292 0.00000 0.03323 0.03340 -3.11836 D4 -0.38002 0.00033 0.00000 0.01158 0.01167 -0.36835 D5 1.30897 -0.00707 0.00000 -0.06999 -0.07009 1.23888 D6 -0.41050 -0.00449 0.00000 -0.06978 -0.06975 -0.48024 D7 -3.13142 -0.00292 0.00000 -0.03323 -0.03340 3.11836 D8 -1.46277 -0.00448 0.00000 -0.04834 -0.04836 -1.51113 D9 3.10095 -0.00190 0.00000 -0.04813 -0.04802 3.05293 D10 0.38002 -0.00033 0.00000 -0.01158 -0.01167 0.36835 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09685 0.00036 0.00000 0.00153 0.00179 -2.09506 D13 2.15067 0.00064 0.00000 0.00866 0.00906 2.15973 D14 2.09685 -0.00036 0.00000 -0.00153 -0.00179 2.09506 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.03566 0.00028 0.00000 0.00713 0.00727 -2.02840 D17 -2.15067 -0.00064 0.00000 -0.00866 -0.00906 -2.15973 D18 2.03566 -0.00028 0.00000 -0.00713 -0.00727 2.02840 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.30897 0.00707 0.00000 0.06999 0.07009 -1.23888 D21 1.46277 0.00448 0.00000 0.04834 0.04836 1.51113 D22 0.41050 0.00449 0.00000 0.06978 0.06975 0.48024 D23 -3.10095 0.00190 0.00000 0.04813 0.04802 -3.05293 D24 3.13142 0.00292 0.00000 0.03323 0.03340 -3.11836 D25 -0.38002 0.00033 0.00000 0.01158 0.01167 -0.36835 D26 -0.41050 -0.00449 0.00000 -0.06978 -0.06975 -0.48024 D27 -3.13142 -0.00292 0.00000 -0.03323 -0.03340 3.11836 D28 3.10095 -0.00190 0.00000 -0.04813 -0.04802 3.05293 D29 0.38002 -0.00033 0.00000 -0.01158 -0.01167 0.36835 D30 -1.30897 0.00707 0.00000 0.06999 0.07009 -1.23888 D31 1.46277 0.00448 0.00000 0.04834 0.04836 1.51113 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09685 -0.00036 0.00000 -0.00153 -0.00179 2.09506 D34 -2.15067 -0.00064 0.00000 -0.00866 -0.00906 -2.15973 D35 -2.09685 0.00036 0.00000 0.00153 0.00179 -2.09506 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.03566 -0.00028 0.00000 -0.00713 -0.00727 2.02840 D38 2.15067 0.00064 0.00000 0.00866 0.00906 2.15973 D39 -2.03566 0.00028 0.00000 0.00713 0.00727 -2.02840 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.30897 -0.00707 0.00000 -0.06999 -0.07009 1.23888 D42 -1.46277 -0.00448 0.00000 -0.04834 -0.04836 -1.51113 Item Value Threshold Converged? Maximum Force 0.007070 0.000450 NO RMS Force 0.002699 0.000300 NO Maximum Displacement 0.138906 0.001800 NO RMS Displacement 0.035161 0.001200 NO Predicted change in Energy=-4.198404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.827822 -1.302088 1.577382 2 6 0 -8.187504 -0.011134 1.907854 3 6 0 -8.039235 1.011303 0.992550 4 6 0 -9.611707 0.509286 -0.424818 5 6 0 -10.125980 -0.630000 0.160584 6 6 0 -9.400294 -1.804106 0.160015 7 1 0 -7.059542 -1.456680 0.842693 8 1 0 -7.961722 -2.102734 2.279420 9 1 0 -8.899504 0.125487 2.705665 10 1 0 -7.277615 0.929587 0.239437 11 1 0 -8.337777 2.012246 1.239141 12 1 0 -8.909327 0.408657 -1.231328 13 1 0 -10.164411 1.429086 -0.407319 14 1 0 -10.890983 -0.510300 0.910619 15 1 0 -8.691254 -1.977611 -0.628072 16 1 0 -9.788356 -2.685894 0.632960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380270 0.000000 3 C 2.395518 1.380270 0.000000 4 C 3.236066 2.782184 2.175689 0.000000 5 C 2.782184 2.682096 2.782184 1.380270 0.000000 6 C 2.175689 2.782184 3.236066 2.395518 1.380270 7 H 1.074208 2.120489 2.659549 3.461958 3.248341 8 H 1.073229 2.136312 3.370352 4.105849 3.367851 9 H 2.111752 1.078012 2.111752 3.233335 2.924456 10 H 2.659549 2.120489 1.074208 2.462900 3.248341 11 H 3.370352 2.136312 1.073229 2.578865 3.367851 12 H 3.461958 3.248341 2.462900 1.074208 2.120489 13 H 4.105849 3.367851 2.578865 1.073229 2.136312 14 H 3.233335 2.924456 3.233335 2.111752 1.078012 15 H 2.462900 3.248341 3.461958 2.659549 2.120489 16 H 2.578865 3.367851 4.105849 3.370352 2.136312 6 7 8 9 10 6 C 0.000000 7 H 2.462900 0.000000 8 H 2.578865 1.815352 0.000000 9 H 3.233335 3.059310 2.454809 0.000000 10 H 3.461958 2.470981 3.718132 3.059310 0.000000 11 H 4.105849 3.718132 4.261063 2.454809 1.815352 12 H 2.659549 3.347051 4.419320 3.947175 2.257654 13 H 3.370352 4.419320 4.954206 3.604168 3.000231 14 H 2.111752 3.947175 3.604168 2.755432 3.947175 15 H 1.074208 2.257654 3.000231 3.947175 3.347051 16 H 1.073229 3.000231 2.527350 3.604168 4.419320 11 12 13 14 15 11 H 0.000000 12 H 3.000231 0.000000 13 H 2.527350 1.815352 0.000000 14 H 3.604168 3.059310 2.454809 0.000000 15 H 4.419320 2.470981 3.718132 3.059310 0.000000 16 H 4.954206 3.718132 4.261063 2.454809 1.815352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197759 1.087844 -0.191132 2 6 0 0.000000 1.341048 0.446368 3 6 0 -1.197759 1.087844 -0.191132 4 6 0 -1.197759 -1.087844 -0.191132 5 6 0 0.000000 -1.341048 0.446368 6 6 0 1.197759 -1.087844 -0.191132 7 1 0 1.235490 1.128827 -1.263895 8 1 0 2.130531 1.263675 0.309706 9 1 0 0.000000 1.377716 1.523756 10 1 0 -1.235490 1.128827 -1.263895 11 1 0 -2.130531 1.263675 0.309706 12 1 0 -1.235490 -1.128827 -1.263895 13 1 0 -2.130531 -1.263675 0.309706 14 1 0 0.000000 -1.377716 1.523756 15 1 0 1.235490 -1.128827 -1.263895 16 1 0 2.130531 -1.263675 0.309706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386943 3.7884419 2.4217910 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4363311838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599474034 A.U. after 10 cycles Convg = 0.5245D-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 -0.006188437 -0.000053937 0.000474868 2 6 0.009719818 0.000385259 -0.001989702 3 6 -0.006121694 -0.000784274 0.000659500 4 6 -0.000085658 0.001142754 0.006100159 5 6 0.001310435 -0.002299469 -0.009569608 6 6 -0.000152401 0.001873091 0.005915528 7 1 0.001284748 -0.000007450 0.001614794 8 1 -0.000214501 0.000168220 0.000084157 9 1 0.005126135 0.000920727 0.001789007 10 1 0.001193881 0.000986867 0.001363428 11 1 -0.000186112 -0.000142428 0.000162690 12 1 -0.001666458 0.000073693 -0.001214776 13 1 -0.000097373 -0.000114097 0.000242676 14 1 -0.002221029 -0.001424884 -0.004833454 15 1 -0.001575591 -0.000920625 -0.000963409 16 1 -0.000125762 0.000196551 0.000164143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009719818 RMS 0.002990521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004397144 RMS 0.001815138 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 --- 0.04093 0.01496 0.01664 0.02014 0.02742 Eigenvalues --- 0.04037 0.00594 0.05200 0.05454 0.06040 Eigenvalues --- 0.06345 0.06429 0.06722 0.06738 0.07199 Eigenvalues --- 0.07933 0.08058 0.08124 0.08200 0.08608 Eigenvalues --- 0.09384 0.09644 0.14802 0.14817 0.15234 Eigenvalues --- 0.15550 0.18756 0.32432 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34501 0.34598 0.38494 0.40426 0.40453 Eigenvalues --- 0.42364 0.573881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00042 0.00000 0.00000 -0.00042 0.00000 R6 R7 R8 R9 R10 1 0.38540 0.00000 0.00000 -0.00042 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00042 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38540 -0.05815 0.04025 -0.04322 0.00000 A5 A6 A7 A8 A9 1 0.01518 -0.01518 -0.07512 0.05815 -0.04025 A10 A11 A12 A13 A14 1 0.05527 -0.10788 0.04322 -0.07512 0.05527 A15 A16 A17 A18 A19 1 -0.10788 0.05815 -0.04025 0.04322 0.00000 A20 A21 A22 A23 A24 1 -0.01518 0.01518 -0.05815 0.04025 -0.04322 A25 A26 A27 A28 A29 1 0.07512 -0.05527 0.10788 0.07512 -0.05527 A30 D1 D2 D3 D4 1 0.10788 -0.07722 -0.08054 -0.23916 -0.24248 D5 D6 D7 D8 D9 1 -0.04067 -0.07722 -0.23916 -0.04399 -0.08054 D10 D11 D12 D13 D14 1 -0.24248 0.00000 -0.06152 -0.10352 0.06152 D15 D16 D17 D18 D19 1 0.00000 -0.04200 0.10352 0.04200 0.00000 D20 D21 D22 D23 D24 1 0.04067 0.04399 0.07722 0.08054 0.23916 D25 D26 D27 D28 D29 1 0.24248 0.07722 0.23916 0.08054 0.24248 D30 D31 D32 D33 D34 1 -0.04067 -0.04399 0.00000 -0.06152 -0.10352 D35 D36 D37 D38 D39 1 0.06152 0.00000 -0.04200 0.10352 0.04200 D40 D41 D42 1 0.00000 0.04067 0.04399 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8396 Tangent TS vect // Eig F Eigenval 1 R1 0.05376 0.00042 0.00000 0.04093 2 R2 0.00302 0.00000 0.00000 0.01496 3 R3 0.00412 0.00000 0.00839 0.01664 4 R4 -0.05376 -0.00042 0.00000 0.02014 5 R5 0.00000 0.00000 -0.00481 0.02742 6 R6 0.58025 0.38540 0.00000 0.04037 7 R7 -0.00302 0.00000 0.00000 0.00594 8 R8 -0.00412 0.00000 0.00000 0.05200 9 R9 -0.05376 -0.00042 0.00000 0.05454 10 R10 -0.00302 0.00000 0.00000 0.06040 11 R11 -0.00412 0.00000 0.00000 0.06345 12 R12 0.05376 0.00042 0.00039 0.06429 13 R13 0.00000 0.00000 0.00000 0.06722 14 R14 0.00302 0.00000 0.00000 0.06738 15 R15 0.00412 0.00000 0.00267 0.07199 16 R16 -0.58025 -0.38540 0.00000 0.07933 17 A1 -0.01159 -0.05815 0.00000 0.08058 18 A2 -0.03776 0.04025 0.00000 0.08124 19 A3 -0.01901 -0.04322 0.00131 0.08200 20 A4 0.00000 0.00000 0.00000 0.08608 21 A5 -0.00799 0.01518 0.00000 0.09384 22 A6 0.00799 -0.01518 0.00171 0.09644 23 A7 -0.10930 -0.07512 0.00000 0.14802 24 A8 0.01159 0.05815 0.00000 0.14817 25 A9 0.03776 -0.04025 0.00000 0.15234 26 A10 -0.00243 0.05527 -0.00250 0.15550 27 A11 -0.04028 -0.10788 0.00000 0.18756 28 A12 0.01901 0.04322 0.00290 0.32432 29 A13 -0.10930 -0.07512 0.00000 0.34436 30 A14 -0.00243 0.05527 0.00000 0.34436 31 A15 -0.04028 -0.10788 0.00000 0.34436 32 A16 0.01159 0.05815 -0.00021 0.34437 33 A17 0.03776 -0.04025 0.00000 0.34440 34 A18 0.01901 0.04322 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00799 -0.01518 -0.00049 0.34501 37 A21 -0.00799 0.01518 0.00000 0.34598 38 A22 -0.01159 -0.05815 0.00000 0.38494 39 A23 -0.03776 0.04025 0.00000 0.40426 40 A24 -0.01901 -0.04322 0.00362 0.40453 41 A25 0.10930 0.07512 0.00000 0.42364 42 A26 0.00243 -0.05527 0.01250 0.57388 43 A27 0.04028 0.10788 0.000001000.00000 44 A28 0.10930 0.07512 0.000001000.00000 45 A29 0.00243 -0.05527 0.000001000.00000 46 A30 0.04028 0.10788 0.000001000.00000 47 D1 0.00482 -0.07722 0.000001000.00000 48 D2 0.00657 -0.08054 0.000001000.00000 49 D3 -0.16823 -0.23916 0.000001000.00000 50 D4 -0.16648 -0.24248 0.000001000.00000 51 D5 -0.05918 -0.04067 0.000001000.00000 52 D6 0.00482 -0.07722 0.000001000.00000 53 D7 -0.16823 -0.23916 0.000001000.00000 54 D8 -0.05743 -0.04399 0.000001000.00000 55 D9 0.00657 -0.08054 0.000001000.00000 56 D10 -0.16648 -0.24248 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00527 -0.06152 0.000001000.00000 59 D13 -0.00864 -0.10352 0.000001000.00000 60 D14 -0.00527 0.06152 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.01391 -0.04200 0.000001000.00000 63 D17 0.00864 0.10352 0.000001000.00000 64 D18 0.01391 0.04200 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.05918 0.04067 0.000001000.00000 67 D21 0.05743 0.04399 0.000001000.00000 68 D22 -0.00482 0.07722 0.000001000.00000 69 D23 -0.00657 0.08054 0.000001000.00000 70 D24 0.16823 0.23916 0.000001000.00000 71 D25 0.16648 0.24248 0.000001000.00000 72 D26 -0.00482 0.07722 0.000001000.00000 73 D27 0.16823 0.23916 0.000001000.00000 74 D28 -0.00657 0.08054 0.000001000.00000 75 D29 0.16648 0.24248 0.000001000.00000 76 D30 -0.05918 -0.04067 0.000001000.00000 77 D31 -0.05743 -0.04399 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00527 -0.06152 0.000001000.00000 80 D34 -0.00864 -0.10352 0.000001000.00000 81 D35 -0.00527 0.06152 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01391 -0.04200 0.000001000.00000 84 D38 0.00864 0.10352 0.000001000.00000 85 D39 0.01391 0.04200 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 0.05918 0.04067 0.000001000.00000 88 D42 0.05743 0.04399 0.000001000.00000 RFO step: Lambda0=4.093239584D-02 Lambda=-4.56053428D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03023166 RMS(Int)= 0.00076190 Iteration 2 RMS(Cart)= 0.00110186 RMS(Int)= 0.00021809 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00021809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60833 -0.00137 0.00000 0.00370 0.00370 2.61203 R2 2.02996 -0.00018 0.00000 -0.00021 -0.00021 2.02975 R3 2.02811 -0.00004 0.00000 0.00063 0.00063 2.02874 R4 2.60833 -0.00137 0.00000 0.00370 0.00370 2.61203 R5 2.03715 -0.00194 0.00000 -0.00065 -0.00065 2.03650 R6 4.11146 0.00319 0.00000 -0.08275 -0.08275 4.02871 R7 2.02996 -0.00018 0.00000 -0.00021 -0.00021 2.02975 R8 2.02811 -0.00004 0.00000 0.00063 0.00063 2.02874 R9 2.60833 -0.00137 0.00000 0.00370 0.00370 2.61203 R10 2.02996 -0.00018 0.00000 -0.00021 -0.00021 2.02975 R11 2.02811 -0.00004 0.00000 0.00063 0.00063 2.02874 R12 2.60833 -0.00137 0.00000 0.00370 0.00370 2.61203 R13 2.03715 -0.00194 0.00000 -0.00065 -0.00065 2.03650 R14 2.02996 -0.00018 0.00000 -0.00021 -0.00021 2.02975 R15 2.02811 -0.00004 0.00000 0.00063 0.00063 2.02874 R16 4.11146 0.00319 0.00000 -0.08275 -0.08275 4.02871 A1 2.07685 -0.00013 0.00000 -0.00498 -0.00522 2.07163 A2 2.10437 -0.00056 0.00000 -0.00681 -0.00737 2.09700 A3 2.01447 0.00000 0.00000 -0.00765 -0.00788 2.00659 A4 2.10140 0.00352 0.00000 0.00083 0.00059 2.10199 A5 2.05764 -0.00192 0.00000 -0.00238 -0.00231 2.05533 A6 2.05764 -0.00192 0.00000 -0.00238 -0.00231 2.05533 A7 1.75529 0.00157 0.00000 0.03254 0.03206 1.78735 A8 2.07685 -0.00013 0.00000 -0.00498 -0.00522 2.07163 A9 2.10437 -0.00056 0.00000 -0.00681 -0.00737 2.09700 A10 1.60896 -0.00172 0.00000 -0.00308 -0.00290 1.60606 A11 1.73537 0.00162 0.00000 0.01320 0.01343 1.74880 A12 2.01447 0.00000 0.00000 -0.00765 -0.00788 2.00659 A13 1.75529 0.00157 0.00000 0.03254 0.03206 1.78735 A14 1.60896 -0.00172 0.00000 -0.00308 -0.00290 1.60606 A15 1.73537 0.00162 0.00000 0.01320 0.01343 1.74880 A16 2.07685 -0.00013 0.00000 -0.00498 -0.00522 2.07163 A17 2.10437 -0.00056 0.00000 -0.00681 -0.00737 2.09700 A18 2.01447 0.00000 0.00000 -0.00765 -0.00788 2.00659 A19 2.10140 0.00352 0.00000 0.00083 0.00059 2.10199 A20 2.05764 -0.00192 0.00000 -0.00238 -0.00231 2.05533 A21 2.05764 -0.00192 0.00000 -0.00238 -0.00231 2.05533 A22 2.07685 -0.00013 0.00000 -0.00498 -0.00522 2.07163 A23 2.10437 -0.00056 0.00000 -0.00681 -0.00737 2.09700 A24 2.01447 0.00000 0.00000 -0.00765 -0.00788 2.00659 A25 1.75529 0.00157 0.00000 0.03254 0.03206 1.78735 A26 1.60896 -0.00172 0.00000 -0.00308 -0.00290 1.60606 A27 1.73537 0.00162 0.00000 0.01320 0.01343 1.74880 A28 1.75529 0.00157 0.00000 0.03254 0.03206 1.78735 A29 1.60896 -0.00172 0.00000 -0.00308 -0.00290 1.60606 A30 1.73537 0.00162 0.00000 0.01320 0.01343 1.74880 D1 0.48024 0.00327 0.00000 0.07670 0.07662 0.55687 D2 -3.05293 0.00187 0.00000 0.06509 0.06490 -2.98803 D3 -3.11836 0.00156 0.00000 0.02688 0.02714 -3.09122 D4 -0.36835 0.00017 0.00000 0.01527 0.01542 -0.35293 D5 1.23888 -0.00440 0.00000 -0.06253 -0.06266 1.17622 D6 -0.48024 -0.00327 0.00000 -0.07670 -0.07662 -0.55687 D7 3.11836 -0.00156 0.00000 -0.02688 -0.02714 3.09122 D8 -1.51113 -0.00301 0.00000 -0.05092 -0.05094 -1.56207 D9 3.05293 -0.00187 0.00000 -0.06509 -0.06490 2.98803 D10 0.36835 -0.00017 0.00000 -0.01526 -0.01542 0.35293 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09506 0.00031 0.00000 0.00091 0.00101 -2.09405 D13 2.15973 0.00045 0.00000 0.00771 0.00799 2.16772 D14 2.09506 -0.00031 0.00000 -0.00091 -0.00101 2.09405 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.02840 0.00015 0.00000 0.00680 0.00699 -2.02141 D17 -2.15973 -0.00045 0.00000 -0.00771 -0.00799 -2.16772 D18 2.02840 -0.00015 0.00000 -0.00680 -0.00699 2.02141 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.23888 0.00440 0.00000 0.06253 0.06266 -1.17622 D21 1.51113 0.00301 0.00000 0.05092 0.05094 1.56207 D22 0.48024 0.00327 0.00000 0.07670 0.07662 0.55687 D23 -3.05293 0.00187 0.00000 0.06509 0.06490 -2.98803 D24 -3.11836 0.00156 0.00000 0.02688 0.02714 -3.09122 D25 -0.36835 0.00017 0.00000 0.01526 0.01542 -0.35293 D26 -0.48024 -0.00327 0.00000 -0.07670 -0.07662 -0.55687 D27 3.11836 -0.00156 0.00000 -0.02688 -0.02714 3.09122 D28 3.05293 -0.00187 0.00000 -0.06509 -0.06490 2.98803 D29 0.36835 -0.00017 0.00000 -0.01527 -0.01542 0.35293 D30 -1.23888 0.00440 0.00000 0.06253 0.06266 -1.17622 D31 1.51113 0.00301 0.00000 0.05092 0.05094 1.56207 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09506 -0.00031 0.00000 -0.00091 -0.00101 2.09405 D34 -2.15973 -0.00045 0.00000 -0.00771 -0.00799 -2.16772 D35 -2.09506 0.00031 0.00000 0.00091 0.00101 -2.09405 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.02840 -0.00015 0.00000 -0.00680 -0.00699 2.02141 D38 2.15973 0.00045 0.00000 0.00771 0.00799 2.16772 D39 -2.02840 0.00015 0.00000 0.00680 0.00699 -2.02141 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.23888 -0.00440 0.00000 -0.06253 -0.06266 1.17622 D42 -1.51113 -0.00301 0.00000 -0.05092 -0.05094 -1.56207 Item Value Threshold Converged? Maximum Force 0.004397 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.140194 0.001800 NO RMS Displacement 0.030162 0.001200 NO Predicted change in Energy=-2.283292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.846346 -1.308476 1.566588 2 6 0 -8.161871 -0.007785 1.911836 3 6 0 -8.058095 1.008583 0.980829 4 6 0 -9.598918 0.516669 -0.408013 5 6 0 -10.131993 -0.636754 0.136042 6 6 0 -9.387170 -1.800390 0.177747 7 1 0 -7.079558 -1.475893 0.833312 8 1 0 -7.972659 -2.101306 2.279331 9 1 0 -8.825316 0.142870 2.747608 10 1 0 -7.300190 0.938375 0.222978 11 1 0 -8.348296 2.009104 1.240208 12 1 0 -8.895749 0.428987 -1.215200 13 1 0 -10.163897 1.429467 -0.396307 14 1 0 -10.939596 -0.532122 0.841875 15 1 0 -8.675117 -1.985282 -0.604866 16 1 0 -9.788260 -2.680944 0.642817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382226 0.000000 3 C 2.399315 1.382226 0.000000 4 C 3.209627 2.778823 2.131900 0.000000 5 C 2.778823 2.725882 2.778823 1.382226 0.000000 6 C 2.131900 2.778823 3.209627 2.399315 1.382226 7 H 1.074098 2.118952 2.674306 3.443598 3.241559 8 H 1.073563 2.133936 3.371174 4.089050 3.376585 9 H 2.111775 1.077669 2.111775 3.270493 3.022499 10 H 2.674306 2.118952 1.074098 2.420772 3.241559 11 H 3.371174 2.133936 1.073563 2.551088 3.376585 12 H 3.443598 3.241559 2.420772 1.074098 2.118952 13 H 4.089050 3.376585 2.551088 1.073563 2.133936 14 H 3.270493 3.022499 3.270493 2.111775 1.077669 15 H 2.420772 3.241559 3.443598 2.674306 2.118952 16 H 2.551088 3.376585 4.089050 3.371174 2.133936 6 7 8 9 10 6 C 0.000000 7 H 2.420772 0.000000 8 H 2.551088 1.811006 0.000000 9 H 3.270493 3.054930 2.445942 0.000000 10 H 3.443598 2.499975 3.731014 3.054930 0.000000 11 H 4.089050 3.731014 4.256331 2.445942 1.811006 12 H 2.674306 3.335194 4.412055 3.973748 2.207633 13 H 3.371174 4.412055 4.942360 3.651210 2.970775 14 H 2.111775 3.973748 3.651210 2.925340 3.973748 15 H 1.074098 2.207633 2.970775 3.973748 3.335194 16 H 1.073563 2.970775 2.512084 3.651210 4.412055 11 12 13 14 15 11 H 0.000000 12 H 2.970775 0.000000 13 H 2.512084 1.811006 0.000000 14 H 3.651210 3.054930 2.445942 0.000000 15 H 4.412055 2.499975 3.731014 3.054930 0.000000 16 H 4.942360 3.731014 4.256331 2.445942 1.811006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199657 1.065950 0.185656 2 6 0 0.000000 1.362941 -0.433349 3 6 0 1.199657 1.065950 0.185656 4 6 0 1.199657 -1.065950 0.185656 5 6 0 0.000000 -1.362941 -0.433349 6 6 0 -1.199657 -1.065950 0.185656 7 1 0 -1.249988 1.103817 1.257906 8 1 0 -2.128166 1.256042 -0.318601 9 1 0 0.000000 1.462670 -1.506393 10 1 0 1.249988 1.103817 1.257906 11 1 0 2.128166 1.256042 -0.318601 12 1 0 1.249988 -1.103817 1.257906 13 1 0 2.128166 -1.256042 -0.318601 14 1 0 0.000000 -1.462670 -1.506393 15 1 0 -1.249988 -1.103817 1.257906 16 1 0 -2.128166 -1.256042 -0.318601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5466463 3.8221610 2.4256953 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7513013473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601783087 A.U. after 12 cycles Convg = 0.2537D-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 -0.002366099 0.000543100 0.001864754 2 6 0.004591898 -0.000147123 -0.002241911 3 6 -0.002317022 0.000006076 0.002000515 4 6 -0.001782235 0.000176809 0.002482552 5 6 0.001954851 -0.000989011 -0.004618848 6 6 -0.001831312 0.000713833 0.002346791 7 1 0.000979646 -0.000073813 0.000906660 8 1 0.000043101 0.000159885 0.000313277 9 1 0.003169334 0.000455319 0.000655387 10 1 0.000912735 0.000658370 0.000721562 11 1 0.000056184 0.000016731 0.000349466 12 1 -0.000939889 0.000066913 -0.000948324 13 1 -0.000337178 -0.000108851 -0.000005095 14 1 -0.000910777 -0.000847272 -0.003022274 15 1 -0.000872977 -0.000665270 -0.000763226 16 1 -0.000350260 0.000034303 -0.000041285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618848 RMS 0.001572971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003507299 RMS 0.001143045 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 0.01436 0.01696 0.02016 0.02777 Eigenvalues --- 0.04034 0.04120 0.05263 0.05390 0.06200 Eigenvalues --- 0.06242 0.06410 0.06586 0.06741 0.07203 Eigenvalues --- 0.07906 0.08137 0.08208 0.08306 0.08592 Eigenvalues --- 0.09661 0.09825 0.14744 0.14771 0.15608 Eigenvalues --- 0.15694 0.19015 0.32331 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34502 0.34598 0.38500 0.40376 0.40479 Eigenvalues --- 0.42268 0.570011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00322 0.00000 0.00000 0.00322 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00322 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00322 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00980 0.01157 0.00127 0.00000 A5 A6 A7 A8 A9 1 -0.00489 0.00489 0.00965 0.00980 -0.01157 A10 A11 A12 A13 A14 1 -0.01371 0.01027 -0.00127 -0.00965 0.01371 A15 A16 A17 A18 A19 1 -0.01027 -0.00980 0.01157 0.00127 0.00000 A20 A21 A22 A23 A24 1 -0.00489 0.00489 0.00980 -0.01157 -0.00127 A25 A26 A27 A28 A29 1 -0.00965 0.01371 -0.01027 0.00965 -0.01371 A30 D1 D2 D3 D4 1 0.01027 -0.09049 -0.08939 -0.08362 -0.08252 D5 D6 D7 D8 D9 1 -0.09793 -0.09049 -0.08362 -0.09683 -0.08939 D10 D11 D12 D13 D14 1 -0.08252 0.20226 0.21029 0.20731 0.21029 D15 D16 D17 D18 D19 1 0.21831 0.21534 0.20731 0.21534 0.21237 D20 D21 D22 D23 D24 1 -0.09793 -0.09683 -0.09049 -0.08939 -0.08362 D25 D26 D27 D28 D29 1 -0.08252 -0.09049 -0.08362 -0.08939 -0.08252 D30 D31 D32 D33 D34 1 -0.09793 -0.09683 0.20226 0.21029 0.20731 D35 D36 D37 D38 D39 1 0.21029 0.21831 0.21534 0.20731 0.21534 D40 D41 D42 1 0.21237 -0.09793 -0.09683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 -0.00322 0.00000 0.00591 2 R2 0.00302 0.00000 0.00000 0.01436 3 R3 0.00412 0.00000 0.00396 0.01696 4 R4 -0.05347 0.00322 0.00000 0.02016 5 R5 0.00000 0.00000 -0.00210 0.02777 6 R6 0.58141 0.00000 0.00000 0.04034 7 R7 -0.00302 0.00000 0.00000 0.04120 8 R8 -0.00412 0.00000 0.00000 0.05263 9 R9 -0.05347 -0.00322 0.00000 0.05390 10 R10 -0.00302 0.00000 0.00000 0.06200 11 R11 -0.00412 0.00000 -0.00051 0.06242 12 R12 0.05347 0.00322 0.00000 0.06410 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00302 0.00000 0.00000 0.06741 15 R15 0.00412 0.00000 0.00056 0.07203 16 R16 -0.58141 0.00000 0.00000 0.07906 17 A1 -0.01385 -0.00980 0.00000 0.08137 18 A2 -0.04183 0.01157 0.00000 0.08208 19 A3 -0.02046 0.00127 0.00039 0.08306 20 A4 0.00000 0.00000 0.00000 0.08592 21 A5 -0.00734 -0.00489 0.00000 0.09661 22 A6 0.00734 0.00489 0.00115 0.09825 23 A7 -0.10945 0.00965 0.00000 0.14744 24 A8 0.01385 0.00980 0.00000 0.14771 25 A9 0.04183 -0.01157 -0.00127 0.15608 26 A10 -0.00206 -0.01371 0.00000 0.15694 27 A11 -0.04137 0.01027 0.00000 0.19015 28 A12 0.02046 -0.00127 0.00229 0.32331 29 A13 -0.10945 -0.00965 0.00000 0.34436 30 A14 -0.00206 0.01371 0.00000 0.34436 31 A15 -0.04137 -0.01027 0.00000 0.34436 32 A16 0.01385 -0.00980 0.00009 0.34437 33 A17 0.04183 0.01157 0.00000 0.34440 34 A18 0.02046 0.00127 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00734 -0.00489 0.00008 0.34502 37 A21 -0.00734 0.00489 0.00000 0.34598 38 A22 -0.01385 0.00980 0.00000 0.38500 39 A23 -0.04183 -0.01157 0.00294 0.40376 40 A24 -0.02046 -0.00127 0.00000 0.40479 41 A25 0.10945 -0.00965 0.00000 0.42268 42 A26 0.00206 0.01371 0.00879 0.57001 43 A27 0.04137 -0.01027 0.000001000.00000 44 A28 0.10945 0.00965 0.000001000.00000 45 A29 0.00206 -0.01371 0.000001000.00000 46 A30 0.04137 0.01027 0.000001000.00000 47 D1 0.00493 -0.09049 0.000001000.00000 48 D2 0.00658 -0.08939 0.000001000.00000 49 D3 -0.16673 -0.08362 0.000001000.00000 50 D4 -0.16508 -0.08252 0.000001000.00000 51 D5 -0.05783 -0.09793 0.000001000.00000 52 D6 0.00493 -0.09049 0.000001000.00000 53 D7 -0.16673 -0.08362 0.000001000.00000 54 D8 -0.05618 -0.09683 0.000001000.00000 55 D9 0.00658 -0.08939 0.000001000.00000 56 D10 -0.16508 -0.08252 0.000001000.00000 57 D11 0.00000 0.20226 0.000001000.00000 58 D12 0.00454 0.21029 0.000001000.00000 59 D13 -0.01074 0.20731 0.000001000.00000 60 D14 -0.00454 0.21029 0.000001000.00000 61 D15 0.00000 0.21831 0.000001000.00000 62 D16 -0.01528 0.21534 0.000001000.00000 63 D17 0.01074 0.20731 0.000001000.00000 64 D18 0.01528 0.21534 0.000001000.00000 65 D19 0.00000 0.21237 0.000001000.00000 66 D20 0.05783 -0.09793 0.000001000.00000 67 D21 0.05618 -0.09683 0.000001000.00000 68 D22 -0.00493 -0.09049 0.000001000.00000 69 D23 -0.00658 -0.08939 0.000001000.00000 70 D24 0.16673 -0.08362 0.000001000.00000 71 D25 0.16508 -0.08252 0.000001000.00000 72 D26 -0.00493 -0.09049 0.000001000.00000 73 D27 0.16673 -0.08362 0.000001000.00000 74 D28 -0.00658 -0.08939 0.000001000.00000 75 D29 0.16508 -0.08252 0.000001000.00000 76 D30 -0.05783 -0.09793 0.000001000.00000 77 D31 -0.05618 -0.09683 0.000001000.00000 78 D32 0.00000 0.20226 0.000001000.00000 79 D33 0.00454 0.21029 0.000001000.00000 80 D34 -0.01074 0.20731 0.000001000.00000 81 D35 -0.00454 0.21029 0.000001000.00000 82 D36 0.00000 0.21831 0.000001000.00000 83 D37 -0.01528 0.21534 0.000001000.00000 84 D38 0.01074 0.20731 0.000001000.00000 85 D39 0.01528 0.21534 0.000001000.00000 86 D40 0.00000 0.21237 0.000001000.00000 87 D41 0.05783 -0.09793 0.000001000.00000 88 D42 0.05618 -0.09683 0.000001000.00000 RFO step: Lambda0=5.908223559D-03 Lambda=-1.22165856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02205980 RMS(Int)= 0.00041545 Iteration 2 RMS(Cart)= 0.00056538 RMS(Int)= 0.00014098 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 -0.00092 0.00000 0.00277 0.00225 2.61428 R2 2.02975 0.00009 0.00000 0.00072 0.00072 2.03047 R3 2.02874 0.00008 0.00000 0.00090 0.00090 2.02964 R4 2.61203 -0.00092 0.00000 0.00270 0.00225 2.61428 R5 2.03650 -0.00138 0.00000 -0.00061 -0.00061 2.03588 R6 4.02871 0.00351 0.00000 -0.04663 -0.04607 3.98263 R7 2.02975 0.00009 0.00000 0.00072 0.00072 2.03047 R8 2.02874 0.00008 0.00000 0.00090 0.00090 2.02964 R9 2.61203 -0.00092 0.00000 0.00277 0.00225 2.61428 R10 2.02975 0.00009 0.00000 0.00072 0.00072 2.03047 R11 2.02874 0.00008 0.00000 0.00090 0.00090 2.02964 R12 2.61203 -0.00092 0.00000 0.00270 0.00225 2.61428 R13 2.03650 -0.00138 0.00000 -0.00061 -0.00061 2.03588 R14 2.02975 0.00009 0.00000 0.00072 0.00072 2.03047 R15 2.02874 0.00008 0.00000 0.00090 0.00090 2.02964 R16 4.02871 0.00351 0.00000 -0.04663 -0.04607 3.98263 A1 2.07163 -0.00004 0.00000 -0.00322 -0.00338 2.06825 A2 2.09700 -0.00042 0.00000 -0.00811 -0.00851 2.08849 A3 2.00659 -0.00004 0.00000 -0.00723 -0.00744 1.99914 A4 2.10199 0.00271 0.00000 0.00292 0.00419 2.10618 A5 2.05533 -0.00140 0.00000 -0.00179 -0.00255 2.05278 A6 2.05533 -0.00140 0.00000 -0.00190 -0.00255 2.05278 A7 1.78735 0.00048 0.00000 0.02109 0.02084 1.80819 A8 2.07163 -0.00004 0.00000 -0.00344 -0.00338 2.06825 A9 2.09700 -0.00042 0.00000 -0.00785 -0.00851 2.08849 A10 1.60606 -0.00065 0.00000 0.00577 0.00653 1.61259 A11 1.74880 0.00118 0.00000 0.01043 0.01015 1.75895 A12 2.00659 -0.00004 0.00000 -0.00720 -0.00744 1.99914 A13 1.78735 0.00048 0.00000 0.02131 0.02084 1.80819 A14 1.60606 -0.00065 0.00000 0.00547 0.00653 1.61259 A15 1.74880 0.00118 0.00000 0.01066 0.01015 1.75895 A16 2.07163 -0.00004 0.00000 -0.00322 -0.00338 2.06825 A17 2.09700 -0.00042 0.00000 -0.00811 -0.00851 2.08849 A18 2.00659 -0.00004 0.00000 -0.00723 -0.00744 1.99914 A19 2.10199 0.00271 0.00000 0.00292 0.00419 2.10618 A20 2.05533 -0.00140 0.00000 -0.00179 -0.00255 2.05278 A21 2.05533 -0.00140 0.00000 -0.00190 -0.00255 2.05278 A22 2.07163 -0.00004 0.00000 -0.00344 -0.00338 2.06825 A23 2.09700 -0.00042 0.00000 -0.00785 -0.00851 2.08849 A24 2.00659 -0.00004 0.00000 -0.00720 -0.00744 1.99914 A25 1.78735 0.00048 0.00000 0.02131 0.02084 1.80819 A26 1.60606 -0.00065 0.00000 0.00547 0.00653 1.61259 A27 1.74880 0.00118 0.00000 0.01066 0.01015 1.75895 A28 1.78735 0.00048 0.00000 0.02109 0.02084 1.80819 A29 1.60606 -0.00065 0.00000 0.00577 0.00653 1.61259 A30 1.74880 0.00118 0.00000 0.01043 0.01015 1.75895 D1 0.55687 0.00175 0.00000 0.06262 0.06321 0.62007 D2 -2.98803 0.00119 0.00000 0.06003 0.06011 -2.92792 D3 -3.09122 0.00065 0.00000 0.02013 0.02094 -3.07028 D4 -0.35293 0.00009 0.00000 0.01754 0.01784 -0.33509 D5 1.17622 -0.00226 0.00000 -0.04239 -0.04421 1.13201 D6 -0.55687 -0.00175 0.00000 -0.06060 -0.06321 -0.62007 D7 3.09122 -0.00065 0.00000 -0.01826 -0.02094 3.07028 D8 -1.56207 -0.00169 0.00000 -0.03983 -0.04111 -1.60319 D9 2.98803 -0.00119 0.00000 -0.05803 -0.06011 2.92792 D10 0.35293 -0.00009 0.00000 -0.01570 -0.01784 0.33509 D11 0.00000 0.00000 0.00000 -0.00226 0.00000 0.00000 D12 -2.09405 0.00014 0.00000 -0.00398 -0.00208 -2.09613 D13 2.16772 0.00018 0.00000 0.00089 0.00275 2.17047 D14 2.09405 -0.00014 0.00000 -0.00071 0.00208 2.09613 D15 0.00000 0.00000 0.00000 -0.00244 0.00000 0.00000 D16 -2.02141 0.00003 0.00000 0.00243 0.00483 -2.01658 D17 -2.16772 -0.00018 0.00000 -0.00551 -0.00275 -2.17047 D18 2.02141 -0.00003 0.00000 -0.00724 -0.00483 2.01658 D19 0.00000 0.00000 0.00000 -0.00237 0.00000 0.00000 D20 -1.17622 0.00226 0.00000 0.04457 0.04421 -1.13201 D21 1.56207 0.00169 0.00000 0.04199 0.04111 1.60319 D22 0.55687 0.00175 0.00000 0.06262 0.06321 0.62007 D23 -2.98803 0.00119 0.00000 0.06003 0.06011 -2.92792 D24 -3.09122 0.00065 0.00000 0.02013 0.02094 -3.07028 D25 -0.35293 0.00009 0.00000 0.01754 0.01784 -0.33509 D26 -0.55687 -0.00175 0.00000 -0.06060 -0.06321 -0.62007 D27 3.09122 -0.00065 0.00000 -0.01826 -0.02094 3.07028 D28 2.98803 -0.00119 0.00000 -0.05803 -0.06011 2.92792 D29 0.35293 -0.00009 0.00000 -0.01570 -0.01784 0.33509 D30 -1.17622 0.00226 0.00000 0.04457 0.04421 -1.13201 D31 1.56207 0.00169 0.00000 0.04199 0.04111 1.60319 D32 0.00000 0.00000 0.00000 -0.00226 0.00000 0.00000 D33 2.09405 -0.00014 0.00000 -0.00071 0.00208 2.09613 D34 -2.16772 -0.00018 0.00000 -0.00551 -0.00275 -2.17047 D35 -2.09405 0.00014 0.00000 -0.00398 -0.00208 -2.09613 D36 0.00000 0.00000 0.00000 -0.00244 0.00000 0.00000 D37 2.02141 -0.00003 0.00000 -0.00724 -0.00483 2.01658 D38 2.16772 0.00018 0.00000 0.00089 0.00275 2.17047 D39 -2.02141 0.00003 0.00000 0.00243 0.00483 -2.01658 D40 0.00000 0.00000 0.00000 -0.00237 0.00000 0.00000 D41 1.17622 -0.00226 0.00000 -0.04239 -0.04421 1.13201 D42 -1.56207 -0.00169 0.00000 -0.03983 -0.04111 -1.60319 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.111289 0.001800 NO RMS Displacement 0.022408 0.001200 NO Predicted change in Energy=-6.417101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.857629 -1.313209 1.562070 2 6 0 -8.141502 -0.005566 1.913252 3 6 0 -8.069814 1.008624 0.975104 4 6 0 -9.593017 0.522336 -0.397855 5 6 0 -10.134978 -0.641991 0.116408 6 6 0 -9.380832 -1.799498 0.189112 7 1 0 -7.084923 -1.493316 0.837509 8 1 0 -7.981907 -2.096904 2.285909 9 1 0 -8.766424 0.155414 2.775938 10 1 0 -7.308622 0.954514 0.218690 11 1 0 -8.356933 2.006821 1.248475 12 1 0 -8.896717 0.447509 -1.212759 13 1 0 -10.170534 1.427821 -0.386237 14 1 0 -10.973091 -0.549073 0.786930 15 1 0 -8.673018 -2.000321 -0.593941 16 1 0 -9.795508 -2.675903 0.651196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383417 0.000000 3 C 2.404259 1.383417 0.000000 4 C 3.197202 2.779711 2.107520 0.000000 5 C 2.779711 2.758194 2.779711 1.383417 0.000000 6 C 2.107520 2.779711 3.197202 2.404259 1.383417 7 H 1.074477 2.118250 2.692331 3.446666 3.247703 8 H 1.074041 2.130267 3.371979 4.081504 3.385147 9 H 2.110980 1.077343 2.110980 3.300129 3.095464 10 H 2.692331 2.118250 1.074477 2.405278 3.247703 11 H 3.371979 2.130267 1.074041 2.538110 3.385147 12 H 3.446666 3.247703 2.405278 1.074477 2.118250 13 H 4.081504 3.385147 2.538110 1.074041 2.130267 14 H 3.300129 3.095464 3.300129 2.110980 1.077343 15 H 2.405278 3.247703 3.446666 2.692331 2.118250 16 H 2.538110 3.385147 4.081504 3.371979 2.130267 6 7 8 9 10 6 C 0.000000 7 H 2.405278 0.000000 8 H 2.538110 1.807419 0.000000 9 H 3.300129 3.050125 2.434857 0.000000 10 H 3.446666 2.534728 3.746713 3.050125 0.000000 11 H 4.081504 3.746713 4.249408 2.434857 1.807419 12 H 2.692331 3.354548 4.421718 4.001500 2.197305 13 H 3.371979 4.421718 4.934991 3.686448 2.963190 14 H 2.110980 4.001500 3.686448 3.053168 4.001500 15 H 1.074477 2.197305 2.963190 4.001500 3.354548 16 H 1.074041 2.963190 2.509317 3.686448 4.421718 11 12 13 14 15 11 H 0.000000 12 H 2.963190 0.000000 13 H 2.509317 1.807419 0.000000 14 H 3.686448 3.050125 2.434857 0.000000 15 H 4.421718 2.534728 3.746713 3.050125 0.000000 16 H 4.934991 3.746713 4.249408 2.434857 1.807419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202130 1.053760 0.181075 2 6 0 0.000000 1.379097 -0.421324 3 6 0 1.202130 1.053760 0.181075 4 6 0 1.202130 -1.053760 0.181075 5 6 0 0.000000 -1.379097 -0.421324 6 6 0 -1.202130 -1.053760 0.181075 7 1 0 -1.267364 1.098652 1.252630 8 1 0 -2.124704 1.254659 -0.330845 9 1 0 0.000000 1.526584 -1.488524 10 1 0 1.267364 1.098652 1.252630 11 1 0 2.124704 1.254659 -0.330845 12 1 0 1.267364 -1.098652 1.252630 13 1 0 2.124704 -1.254659 -0.330845 14 1 0 0.000000 -1.526584 -1.488524 15 1 0 -1.267364 -1.098652 1.252630 16 1 0 -2.124704 -1.254659 -0.330845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5488521 3.8310782 2.4193065 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7526893743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602497919 A.U. after 10 cycles Convg = 0.2009D-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 0.000894783 0.000515037 0.002665916 2 6 0.000671121 -0.000383440 -0.001759359 3 6 0.000853756 0.000963968 0.002552425 4 6 -0.002763260 -0.000190778 -0.000707819 5 6 0.001754622 -0.000037528 -0.000782732 6 6 -0.002722234 -0.000639709 -0.000594328 7 1 -0.000022878 -0.000151842 -0.000100279 8 1 0.000143687 0.000099902 0.000256821 9 1 0.001337339 0.000088021 -0.000135259 10 1 -0.000044083 0.000080191 -0.000158938 11 1 0.000147411 0.000059155 0.000267122 12 1 0.000124894 0.000134138 -0.000006629 13 1 -0.000277866 -0.000076616 -0.000116207 14 1 0.000038200 -0.000326734 -0.001306255 15 1 0.000146098 -0.000097895 0.000052029 16 1 -0.000281590 -0.000035869 -0.000126507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763260 RMS 0.000959899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002754171 RMS 0.000656413 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 0.01395 0.01691 0.02013 0.02898 Eigenvalues --- 0.03997 0.04171 0.05305 0.05342 0.06078 Eigenvalues --- 0.06202 0.06450 0.06643 0.06769 0.07181 Eigenvalues --- 0.07888 0.08193 0.08260 0.08367 0.08621 Eigenvalues --- 0.09851 0.09944 0.14739 0.14773 0.15665 Eigenvalues --- 0.15993 0.19204 0.32224 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34503 0.34598 0.38517 0.40280 0.40542 Eigenvalues --- 0.42202 0.564531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00310 0.00000 0.00000 0.00310 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00310 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00310 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00932 0.01108 0.00124 0.00000 A5 A6 A7 A8 A9 1 -0.00492 0.00492 0.00912 0.00932 -0.01108 A10 A11 A12 A13 A14 1 -0.01346 0.01001 -0.00124 -0.00912 0.01346 A15 A16 A17 A18 A19 1 -0.01001 -0.00932 0.01108 0.00124 0.00000 A20 A21 A22 A23 A24 1 -0.00492 0.00492 0.00932 -0.01108 -0.00124 A25 A26 A27 A28 A29 1 -0.00912 0.01346 -0.01001 0.00912 -0.01346 A30 D1 D2 D3 D4 1 0.01001 -0.09036 -0.08925 -0.08412 -0.08302 D5 D6 D7 D8 D9 1 -0.09771 -0.09036 -0.08412 -0.09661 -0.08925 D10 D11 D12 D13 D14 1 -0.08302 0.20316 0.21054 0.20753 0.21054 D15 D16 D17 D18 D19 1 0.21792 0.21490 0.20753 0.21490 0.21189 D20 D21 D22 D23 D24 1 -0.09771 -0.09661 -0.09036 -0.08925 -0.08412 D25 D26 D27 D28 D29 1 -0.08302 -0.09036 -0.08412 -0.08925 -0.08302 D30 D31 D32 D33 D34 1 -0.09771 -0.09661 0.20316 0.21054 0.20753 D35 D36 D37 D38 D39 1 0.21054 0.21792 0.21490 0.20753 0.21490 D40 D41 D42 1 0.21189 -0.09771 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 -0.00310 0.00000 0.00588 2 R2 0.00302 0.00000 0.00000 0.01395 3 R3 0.00412 0.00000 0.00065 0.01691 4 R4 -0.05321 0.00310 0.00000 0.02013 5 R5 0.00000 0.00000 -0.00004 0.02898 6 R6 0.58243 0.00000 0.00000 0.03997 7 R7 -0.00302 0.00000 0.00000 0.04171 8 R8 -0.00412 0.00000 0.00000 0.05305 9 R9 -0.05321 -0.00310 0.00000 0.05342 10 R10 -0.00302 0.00000 -0.00006 0.06078 11 R11 -0.00412 0.00000 0.00000 0.06202 12 R12 0.05321 0.00310 0.00000 0.06450 13 R13 0.00000 0.00000 0.00000 0.06643 14 R14 0.00302 0.00000 0.00000 0.06769 15 R15 0.00412 0.00000 0.00017 0.07181 16 R16 -0.58243 0.00000 0.00000 0.07888 17 A1 -0.01617 -0.00932 0.00000 0.08193 18 A2 -0.04477 0.01108 0.00000 0.08260 19 A3 -0.02191 0.00124 0.00050 0.08367 20 A4 0.00000 0.00000 0.00000 0.08621 21 A5 -0.00679 -0.00492 0.00000 0.09851 22 A6 0.00679 0.00492 0.00018 0.09944 23 A7 -0.10968 0.00912 0.00000 0.14739 24 A8 0.01617 0.00932 0.00000 0.14773 25 A9 0.04477 -0.01108 -0.00053 0.15665 26 A10 -0.00146 -0.01346 0.00000 0.15993 27 A11 -0.04257 0.01001 0.00000 0.19204 28 A12 0.02191 -0.00124 0.00176 0.32224 29 A13 -0.10968 -0.00912 0.00000 0.34436 30 A14 -0.00146 0.01346 0.00000 0.34436 31 A15 -0.04257 -0.01001 0.00000 0.34436 32 A16 0.01617 -0.00932 0.00005 0.34437 33 A17 0.04477 0.01108 0.00000 0.34440 34 A18 0.02191 0.00124 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00679 -0.00492 0.00012 0.34503 37 A21 -0.00679 0.00492 0.00000 0.34598 38 A22 -0.01617 0.00932 0.00000 0.38517 39 A23 -0.04477 -0.01108 0.00252 0.40280 40 A24 -0.02191 -0.00124 0.00000 0.40542 41 A25 0.10968 -0.00912 0.00000 0.42202 42 A26 0.00146 0.01346 0.00524 0.56453 43 A27 0.04257 -0.01001 0.000001000.00000 44 A28 0.10968 0.00912 0.000001000.00000 45 A29 0.00146 -0.01346 0.000001000.00000 46 A30 0.04257 0.01001 0.000001000.00000 47 D1 0.00502 -0.09036 0.000001000.00000 48 D2 0.00655 -0.08925 0.000001000.00000 49 D3 -0.16533 -0.08412 0.000001000.00000 50 D4 -0.16381 -0.08302 0.000001000.00000 51 D5 -0.05655 -0.09771 0.000001000.00000 52 D6 0.00502 -0.09036 0.000001000.00000 53 D7 -0.16533 -0.08412 0.000001000.00000 54 D8 -0.05502 -0.09661 0.000001000.00000 55 D9 0.00655 -0.08925 0.000001000.00000 56 D10 -0.16381 -0.08302 0.000001000.00000 57 D11 0.00000 0.20316 0.000001000.00000 58 D12 0.00421 0.21054 0.000001000.00000 59 D13 -0.01211 0.20753 0.000001000.00000 60 D14 -0.00421 0.21054 0.000001000.00000 61 D15 0.00000 0.21792 0.000001000.00000 62 D16 -0.01632 0.21490 0.000001000.00000 63 D17 0.01211 0.20753 0.000001000.00000 64 D18 0.01632 0.21490 0.000001000.00000 65 D19 0.00000 0.21189 0.000001000.00000 66 D20 0.05655 -0.09771 0.000001000.00000 67 D21 0.05502 -0.09661 0.000001000.00000 68 D22 -0.00502 -0.09036 0.000001000.00000 69 D23 -0.00655 -0.08925 0.000001000.00000 70 D24 0.16533 -0.08412 0.000001000.00000 71 D25 0.16381 -0.08302 0.000001000.00000 72 D26 -0.00502 -0.09036 0.000001000.00000 73 D27 0.16533 -0.08412 0.000001000.00000 74 D28 -0.00655 -0.08925 0.000001000.00000 75 D29 0.16381 -0.08302 0.000001000.00000 76 D30 -0.05655 -0.09771 0.000001000.00000 77 D31 -0.05502 -0.09661 0.000001000.00000 78 D32 0.00000 0.20316 0.000001000.00000 79 D33 0.00421 0.21054 0.000001000.00000 80 D34 -0.01211 0.20753 0.000001000.00000 81 D35 -0.00421 0.21054 0.000001000.00000 82 D36 0.00000 0.21792 0.000001000.00000 83 D37 -0.01632 0.21490 0.000001000.00000 84 D38 0.01211 0.20753 0.000001000.00000 85 D39 0.01632 0.21490 0.000001000.00000 86 D40 0.00000 0.21189 0.000001000.00000 87 D41 0.05655 -0.09771 0.000001000.00000 88 D42 0.05502 -0.09661 0.000001000.00000 RFO step: Lambda0=5.879171289D-03 Lambda=-1.04782608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541056 RMS(Int)= 0.00002003 Iteration 2 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61428 -0.00030 0.00000 0.00094 0.00073 2.61501 R2 2.03047 0.00008 0.00000 0.00030 0.00030 2.03077 R3 2.02964 0.00008 0.00000 0.00030 0.00030 2.02995 R4 2.61428 -0.00030 0.00000 0.00091 0.00073 2.61501 R5 2.03588 -0.00087 0.00000 -0.00052 -0.00052 2.03536 R6 3.98263 0.00275 0.00000 0.00050 0.00072 3.98336 R7 2.03047 0.00008 0.00000 0.00030 0.00030 2.03077 R8 2.02964 0.00008 0.00000 0.00030 0.00030 2.02995 R9 2.61428 -0.00030 0.00000 0.00094 0.00073 2.61501 R10 2.03047 0.00008 0.00000 0.00030 0.00030 2.03077 R11 2.02964 0.00008 0.00000 0.00030 0.00030 2.02995 R12 2.61428 -0.00030 0.00000 0.00091 0.00073 2.61501 R13 2.03588 -0.00087 0.00000 -0.00052 -0.00052 2.03536 R14 2.03047 0.00008 0.00000 0.00030 0.00030 2.03077 R15 2.02964 0.00008 0.00000 0.00030 0.00030 2.02995 R16 3.98263 0.00275 0.00000 0.00050 0.00072 3.98336 A1 2.06825 0.00015 0.00000 0.00121 0.00125 2.06950 A2 2.08849 -0.00019 0.00000 -0.00138 -0.00143 2.08706 A3 1.99914 0.00001 0.00000 -0.00091 -0.00091 1.99823 A4 2.10618 0.00194 0.00000 0.00384 0.00441 2.11059 A5 2.05278 -0.00093 0.00000 -0.00086 -0.00120 2.05158 A6 2.05278 -0.00093 0.00000 -0.00090 -0.00120 2.05158 A7 1.80819 -0.00010 0.00000 0.00183 0.00184 1.81002 A8 2.06825 0.00015 0.00000 0.00113 0.00125 2.06950 A9 2.08849 -0.00019 0.00000 -0.00128 -0.00143 2.08706 A10 1.61259 -0.00057 0.00000 -0.00152 -0.00124 1.61135 A11 1.75895 0.00073 0.00000 0.00161 0.00142 1.76037 A12 1.99914 0.00001 0.00000 -0.00090 -0.00091 1.99823 A13 1.80819 -0.00010 0.00000 0.00191 0.00184 1.81002 A14 1.61259 -0.00057 0.00000 -0.00164 -0.00124 1.61135 A15 1.75895 0.00073 0.00000 0.00170 0.00142 1.76037 A16 2.06825 0.00015 0.00000 0.00121 0.00125 2.06950 A17 2.08849 -0.00019 0.00000 -0.00138 -0.00143 2.08706 A18 1.99914 0.00001 0.00000 -0.00091 -0.00091 1.99823 A19 2.10618 0.00194 0.00000 0.00384 0.00441 2.11059 A20 2.05278 -0.00093 0.00000 -0.00086 -0.00120 2.05158 A21 2.05278 -0.00093 0.00000 -0.00090 -0.00120 2.05158 A22 2.06825 0.00015 0.00000 0.00113 0.00125 2.06950 A23 2.08849 -0.00019 0.00000 -0.00128 -0.00143 2.08706 A24 1.99914 0.00001 0.00000 -0.00090 -0.00091 1.99823 A25 1.80819 -0.00010 0.00000 0.00191 0.00184 1.81002 A26 1.61259 -0.00057 0.00000 -0.00164 -0.00124 1.61135 A27 1.75895 0.00073 0.00000 0.00170 0.00142 1.76037 A28 1.80819 -0.00010 0.00000 0.00183 0.00184 1.81002 A29 1.61259 -0.00057 0.00000 -0.00152 -0.00124 1.61135 A30 1.75895 0.00073 0.00000 0.00161 0.00142 1.76037 D1 0.62007 0.00017 0.00000 0.00599 0.00627 0.62634 D2 -2.92792 0.00016 0.00000 0.01137 0.01146 -2.91646 D3 -3.07028 0.00011 0.00000 0.00358 0.00384 -3.06644 D4 -0.33509 0.00010 0.00000 0.00896 0.00903 -0.32606 D5 1.13201 -0.00086 0.00000 -0.00549 -0.00621 1.12580 D6 -0.62007 -0.00017 0.00000 -0.00517 -0.00627 -0.62634 D7 3.07028 -0.00011 0.00000 -0.00282 -0.00384 3.06644 D8 -1.60319 -0.00085 0.00000 -0.01088 -0.01140 -1.61459 D9 2.92792 -0.00016 0.00000 -0.01056 -0.01146 2.91646 D10 0.33509 -0.00010 0.00000 -0.00820 -0.00903 0.32606 D11 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00000 D12 -2.09613 0.00004 0.00000 -0.00206 -0.00128 -2.09741 D13 2.17047 0.00006 0.00000 -0.00097 -0.00025 2.17023 D14 2.09613 -0.00004 0.00000 0.00014 0.00128 2.09741 D15 0.00000 0.00000 0.00000 -0.00099 0.00000 0.00000 D16 -2.01658 0.00002 0.00000 0.00009 0.00103 -2.01555 D17 -2.17047 -0.00006 0.00000 -0.00091 0.00025 -2.17023 D18 2.01658 -0.00002 0.00000 -0.00205 -0.00103 2.01555 D19 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 D20 -1.13201 0.00086 0.00000 0.00638 0.00621 -1.12580 D21 1.60319 0.00085 0.00000 0.01176 0.01140 1.61459 D22 0.62007 0.00017 0.00000 0.00599 0.00627 0.62634 D23 -2.92792 0.00016 0.00000 0.01137 0.01146 -2.91646 D24 -3.07028 0.00011 0.00000 0.00358 0.00384 -3.06644 D25 -0.33509 0.00010 0.00000 0.00896 0.00903 -0.32606 D26 -0.62007 -0.00017 0.00000 -0.00517 -0.00627 -0.62634 D27 3.07028 -0.00011 0.00000 -0.00282 -0.00384 3.06644 D28 2.92792 -0.00016 0.00000 -0.01056 -0.01146 2.91646 D29 0.33509 -0.00010 0.00000 -0.00820 -0.00903 0.32606 D30 -1.13201 0.00086 0.00000 0.00638 0.00621 -1.12580 D31 1.60319 0.00085 0.00000 0.01176 0.01140 1.61459 D32 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00000 D33 2.09613 -0.00004 0.00000 0.00014 0.00128 2.09741 D34 -2.17047 -0.00006 0.00000 -0.00091 0.00025 -2.17023 D35 -2.09613 0.00004 0.00000 -0.00206 -0.00128 -2.09741 D36 0.00000 0.00000 0.00000 -0.00099 0.00000 0.00000 D37 2.01658 -0.00002 0.00000 -0.00205 -0.00103 2.01555 D38 2.17047 0.00006 0.00000 -0.00097 -0.00025 2.17023 D39 -2.01658 0.00002 0.00000 0.00009 0.00103 -2.01555 D40 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 D41 1.13201 -0.00086 0.00000 -0.00549 -0.00621 1.12580 D42 -1.60319 -0.00085 0.00000 -0.01088 -0.01140 -1.61459 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.025704 0.001800 NO RMS Displacement 0.005606 0.001200 NO Predicted change in Energy=-5.209553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.857942 -1.314837 1.563287 2 6 0 -8.137254 -0.005324 1.912674 3 6 0 -8.070452 1.010553 0.975421 4 6 0 -9.593931 0.524177 -0.397786 5 6 0 -10.134704 -0.643018 0.112246 6 6 0 -9.381421 -1.801214 0.190079 7 1 0 -7.085822 -1.500093 0.839163 8 1 0 -7.983556 -2.095871 2.290005 9 1 0 -8.752822 0.158007 2.781279 10 1 0 -7.310734 0.961005 0.216990 11 1 0 -8.358556 2.007577 1.252641 12 1 0 -8.897186 0.454523 -1.212980 13 1 0 -10.174637 1.427786 -0.384306 14 1 0 -10.979594 -0.552898 0.774149 15 1 0 -8.672275 -2.006574 -0.590807 16 1 0 -9.799636 -2.675661 0.653057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383804 0.000000 3 C 2.407943 1.383804 0.000000 4 C 3.200224 2.782176 2.107901 0.000000 5 C 2.782176 2.763694 2.782176 1.383804 0.000000 6 C 2.107901 2.782176 3.200224 2.407943 1.383804 7 H 1.074637 2.119497 2.700261 3.452292 3.249410 8 H 1.074203 2.129880 3.374248 4.084382 3.388341 9 H 2.110352 1.077068 2.110352 3.308776 3.110462 10 H 2.700261 2.119497 1.074637 2.404528 3.249410 11 H 3.374248 2.129880 1.074203 2.539790 3.388341 12 H 3.452292 3.249410 2.404528 1.074637 2.119497 13 H 4.084382 3.388341 2.539790 1.074203 2.129880 14 H 3.308776 3.110462 3.308776 2.110352 1.077068 15 H 2.404528 3.249410 3.452292 2.700261 2.119497 16 H 2.539790 3.388341 4.084382 3.374248 2.129880 6 7 8 9 10 6 C 0.000000 7 H 2.404528 0.000000 8 H 2.539790 1.807158 0.000000 9 H 3.308776 3.049590 2.431684 0.000000 10 H 3.452292 2.548467 3.754273 3.049590 0.000000 11 H 4.084382 3.754273 4.249121 2.431684 1.807158 12 H 2.700261 3.363459 4.428333 4.007850 2.195033 13 H 3.374248 4.428333 4.936490 3.695244 2.963340 14 H 2.110352 4.007850 3.695244 3.080985 4.007850 15 H 1.074637 2.195033 2.963340 4.007850 3.363459 16 H 1.074203 2.963340 2.512748 3.695244 4.428333 11 12 13 14 15 11 H 0.000000 12 H 2.963340 0.000000 13 H 2.512748 1.807158 0.000000 14 H 3.695244 3.049590 2.431684 0.000000 15 H 4.428333 2.548467 3.754273 3.049590 0.000000 16 H 4.936490 3.754273 4.249121 2.431684 1.807158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203971 1.053951 0.180013 2 6 0 0.000000 1.381847 -0.418192 3 6 0 1.203971 1.053951 0.180013 4 6 0 1.203971 -1.053951 0.180013 5 6 0 0.000000 -1.381847 -0.418192 6 6 0 -1.203971 -1.053951 0.180013 7 1 0 -1.274234 1.097516 1.251465 8 1 0 -2.124561 1.256374 -0.335207 9 1 0 0.000000 1.540493 -1.483513 10 1 0 1.274234 1.097516 1.251465 11 1 0 2.124561 1.256374 -0.335207 12 1 0 1.274234 -1.097516 1.251465 13 1 0 2.124561 -1.256374 -0.335207 14 1 0 0.000000 -1.540493 -1.483513 15 1 0 -1.274234 -1.097516 1.251465 16 1 0 -2.124561 -1.256374 -0.335207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419320 3.8257579 2.4126602 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5985997670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602584970 A.U. after 9 cycles Convg = 0.3913D-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 0.001119640 0.000898735 0.002375284 2 6 0.000547282 -0.000354868 -0.001601574 3 6 0.001153038 0.000533272 0.002467674 4 6 -0.002553186 -0.000649955 -0.000872979 5 6 0.001602048 -0.000018130 -0.000650847 6 6 -0.002586584 -0.000284492 -0.000965369 7 1 -0.000219247 -0.000033362 -0.000150910 8 1 0.000189344 0.000184016 0.000208316 9 1 0.000784972 0.000019937 -0.000204898 10 1 -0.000215015 -0.000079665 -0.000139204 11 1 0.000208785 -0.000028712 0.000262094 12 1 0.000167273 0.000042382 0.000205376 13 1 -0.000246569 -0.000174085 -0.000148345 14 1 0.000151189 -0.000182400 -0.000776166 15 1 0.000163042 0.000088685 0.000193671 16 1 -0.000266010 0.000038643 -0.000202124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586584 RMS 0.000899670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002468913 RMS 0.000535190 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00587 0.01391 0.01741 0.02007 0.03293 Eigenvalues --- 0.03996 0.04161 0.05305 0.05335 0.06039 Eigenvalues --- 0.06203 0.06446 0.06653 0.06769 0.07155 Eigenvalues --- 0.07883 0.08200 0.08248 0.08269 0.08634 Eigenvalues --- 0.09867 0.09920 0.14777 0.14810 0.15654 Eigenvalues --- 0.16016 0.19243 0.31454 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34507 0.34598 0.38523 0.39592 0.40564 Eigenvalues --- 0.42198 0.519691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00307 0.00000 0.00000 0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00929 0.01101 0.00122 0.00000 A5 A6 A7 A8 A9 1 -0.00484 0.00484 0.00899 0.00929 -0.01101 A10 A11 A12 A13 A14 1 -0.01345 0.01001 -0.00122 -0.00899 0.01345 A15 A16 A17 A18 A19 1 -0.01001 -0.00929 0.01101 0.00122 0.00000 A20 A21 A22 A23 A24 1 -0.00484 0.00484 0.00929 -0.01101 -0.00122 A25 A26 A27 A28 A29 1 -0.00899 0.01345 -0.01001 0.00899 -0.01345 A30 D1 D2 D3 D4 1 0.01001 -0.09028 -0.08921 -0.08419 -0.08312 D5 D6 D7 D8 D9 1 -0.09768 -0.09028 -0.08419 -0.09661 -0.08921 D10 D11 D12 D13 D14 1 -0.08312 0.20326 0.21057 0.20755 0.21057 D15 D16 D17 D18 D19 1 0.21787 0.21486 0.20755 0.21486 0.21185 D20 D21 D22 D23 D24 1 -0.09768 -0.09661 -0.09028 -0.08921 -0.08419 D25 D26 D27 D28 D29 1 -0.08312 -0.09028 -0.08419 -0.08921 -0.08312 D30 D31 D32 D33 D34 1 -0.09768 -0.09661 0.20326 0.21057 0.20755 D35 D36 D37 D38 D39 1 0.21057 0.21787 0.21486 0.20755 0.21486 D40 D41 D42 1 0.21185 -0.09768 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 -0.00307 0.00000 0.00587 2 R2 0.00302 0.00000 0.00000 0.01391 3 R3 0.00412 0.00000 0.00128 0.01741 4 R4 -0.05315 0.00307 0.00000 0.02007 5 R5 0.00000 0.00000 0.00041 0.03293 6 R6 0.58272 0.00000 0.00000 0.03996 7 R7 -0.00302 0.00000 0.00000 0.04161 8 R8 -0.00412 0.00000 0.00000 0.05305 9 R9 -0.05315 -0.00307 0.00000 0.05335 10 R10 -0.00302 0.00000 -0.00004 0.06039 11 R11 -0.00412 0.00000 0.00000 0.06203 12 R12 0.05315 0.00307 0.00000 0.06446 13 R13 0.00000 0.00000 0.00000 0.06653 14 R14 0.00302 0.00000 0.00000 0.06769 15 R15 0.00412 0.00000 0.00013 0.07155 16 R16 -0.58272 0.00000 0.00000 0.07883 17 A1 -0.01625 -0.00929 0.00000 0.08200 18 A2 -0.04501 0.01101 0.00038 0.08248 19 A3 -0.02194 0.00122 0.00000 0.08269 20 A4 0.00000 0.00000 0.00000 0.08634 21 A5 -0.00667 -0.00484 0.00000 0.09867 22 A6 0.00667 0.00484 0.00022 0.09920 23 A7 -0.10973 0.00899 0.00000 0.14777 24 A8 0.01625 0.00929 0.00000 0.14810 25 A9 0.04501 -0.01101 -0.00094 0.15654 26 A10 -0.00110 -0.01345 0.00000 0.16016 27 A11 -0.04290 0.01001 0.00000 0.19243 28 A12 0.02194 -0.00122 0.00157 0.31454 29 A13 -0.10973 -0.00899 0.00000 0.34436 30 A14 -0.00110 0.01345 0.00000 0.34436 31 A15 -0.04290 -0.01001 0.00000 0.34436 32 A16 0.01625 -0.00929 -0.00005 0.34438 33 A17 0.04501 0.01101 0.00000 0.34440 34 A18 0.02194 0.00122 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00667 -0.00484 -0.00009 0.34507 37 A21 -0.00667 0.00484 0.00000 0.34598 38 A22 -0.01625 0.00929 0.00000 0.38523 39 A23 -0.04501 -0.01101 -0.00140 0.39592 40 A24 -0.02194 -0.00122 0.00000 0.40564 41 A25 0.10973 -0.00899 0.00000 0.42198 42 A26 0.00110 0.01345 -0.00423 0.51969 43 A27 0.04290 -0.01001 0.000001000.00000 44 A28 0.10973 0.00899 0.000001000.00000 45 A29 0.00110 -0.01345 0.000001000.00000 46 A30 0.04290 0.01001 0.000001000.00000 47 D1 0.00521 -0.09028 0.000001000.00000 48 D2 0.00668 -0.08921 0.000001000.00000 49 D3 -0.16509 -0.08419 0.000001000.00000 50 D4 -0.16361 -0.08312 0.000001000.00000 51 D5 -0.05612 -0.09768 0.000001000.00000 52 D6 0.00521 -0.09028 0.000001000.00000 53 D7 -0.16509 -0.08419 0.000001000.00000 54 D8 -0.05464 -0.09661 0.000001000.00000 55 D9 0.00668 -0.08921 0.000001000.00000 56 D10 -0.16361 -0.08312 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 0.00404 0.21057 0.000001000.00000 59 D13 -0.01239 0.20755 0.000001000.00000 60 D14 -0.00404 0.21057 0.000001000.00000 61 D15 0.00000 0.21787 0.000001000.00000 62 D16 -0.01643 0.21486 0.000001000.00000 63 D17 0.01239 0.20755 0.000001000.00000 64 D18 0.01643 0.21486 0.000001000.00000 65 D19 0.00000 0.21185 0.000001000.00000 66 D20 0.05612 -0.09768 0.000001000.00000 67 D21 0.05464 -0.09661 0.000001000.00000 68 D22 -0.00521 -0.09028 0.000001000.00000 69 D23 -0.00668 -0.08921 0.000001000.00000 70 D24 0.16509 -0.08419 0.000001000.00000 71 D25 0.16361 -0.08312 0.000001000.00000 72 D26 -0.00521 -0.09028 0.000001000.00000 73 D27 0.16509 -0.08419 0.000001000.00000 74 D28 -0.00668 -0.08921 0.000001000.00000 75 D29 0.16361 -0.08312 0.000001000.00000 76 D30 -0.05612 -0.09768 0.000001000.00000 77 D31 -0.05464 -0.09661 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 0.00404 0.21057 0.000001000.00000 80 D34 -0.01239 0.20755 0.000001000.00000 81 D35 -0.00404 0.21057 0.000001000.00000 82 D36 0.00000 0.21787 0.000001000.00000 83 D37 -0.01643 0.21486 0.000001000.00000 84 D38 0.01239 0.20755 0.000001000.00000 85 D39 0.01643 0.21486 0.000001000.00000 86 D40 0.00000 0.21185 0.000001000.00000 87 D41 0.05612 -0.09768 0.000001000.00000 88 D42 0.05464 -0.09661 0.000001000.00000 RFO step: Lambda0=5.874485609D-03 Lambda=-1.53972950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00984946 RMS(Int)= 0.00006732 Iteration 2 RMS(Cart)= 0.00006263 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61501 -0.00080 0.00000 -0.00202 -0.00072 2.61429 R2 2.03077 -0.00005 0.00000 -0.00030 -0.00030 2.03047 R3 2.02995 -0.00002 0.00000 -0.00010 -0.00010 2.02985 R4 2.61501 -0.00080 0.00000 -0.00184 -0.00072 2.61429 R5 2.03536 -0.00061 0.00000 -0.00010 -0.00011 2.03526 R6 3.98336 0.00247 0.00000 0.01208 0.01068 3.99403 R7 2.03077 -0.00005 0.00000 -0.00030 -0.00030 2.03047 R8 2.02995 -0.00002 0.00000 -0.00010 -0.00010 2.02985 R9 2.61501 -0.00080 0.00000 -0.00202 -0.00072 2.61429 R10 2.03077 -0.00005 0.00000 -0.00030 -0.00030 2.03047 R11 2.02995 -0.00002 0.00000 -0.00010 -0.00010 2.02985 R12 2.61501 -0.00080 0.00000 -0.00184 -0.00072 2.61429 R13 2.03536 -0.00061 0.00000 -0.00010 -0.00011 2.03526 R14 2.03077 -0.00005 0.00000 -0.00030 -0.00030 2.03047 R15 2.02995 -0.00002 0.00000 -0.00010 -0.00010 2.02985 R16 3.98336 0.00247 0.00000 0.01208 0.01068 3.99403 A1 2.06950 0.00010 0.00000 0.00215 0.00192 2.07142 A2 2.08706 -0.00017 0.00000 -0.00197 -0.00170 2.08536 A3 1.99823 0.00006 0.00000 0.00001 0.00001 1.99824 A4 2.11059 0.00121 0.00000 0.00380 0.00001 2.11060 A5 2.05158 -0.00058 0.00000 0.00073 0.00284 2.05442 A6 2.05158 -0.00058 0.00000 0.00101 0.00284 2.05442 A7 1.81002 -0.00004 0.00000 0.00234 0.00223 1.81226 A8 2.06950 0.00010 0.00000 0.00269 0.00192 2.07142 A9 2.08706 -0.00017 0.00000 -0.00262 -0.00170 2.08536 A10 1.61135 -0.00051 0.00000 -0.00441 -0.00617 1.60518 A11 1.76037 0.00058 0.00000 0.00201 0.00329 1.76366 A12 1.99823 0.00006 0.00000 -0.00006 0.00001 1.99824 A13 1.81002 -0.00004 0.00000 0.00182 0.00223 1.81226 A14 1.61135 -0.00051 0.00000 -0.00363 -0.00617 1.60518 A15 1.76037 0.00058 0.00000 0.00143 0.00329 1.76366 A16 2.06950 0.00010 0.00000 0.00215 0.00192 2.07142 A17 2.08706 -0.00017 0.00000 -0.00197 -0.00170 2.08536 A18 1.99823 0.00006 0.00000 0.00001 0.00001 1.99824 A19 2.11059 0.00121 0.00000 0.00380 0.00001 2.11060 A20 2.05158 -0.00058 0.00000 0.00073 0.00284 2.05442 A21 2.05158 -0.00058 0.00000 0.00101 0.00284 2.05442 A22 2.06950 0.00010 0.00000 0.00269 0.00192 2.07142 A23 2.08706 -0.00017 0.00000 -0.00262 -0.00170 2.08536 A24 1.99823 0.00006 0.00000 -0.00006 0.00001 1.99824 A25 1.81002 -0.00004 0.00000 0.00182 0.00223 1.81226 A26 1.61135 -0.00051 0.00000 -0.00363 -0.00617 1.60518 A27 1.76037 0.00058 0.00000 0.00143 0.00329 1.76366 A28 1.81002 -0.00004 0.00000 0.00234 0.00223 1.81226 A29 1.61135 -0.00051 0.00000 -0.00441 -0.00617 1.60518 A30 1.76037 0.00058 0.00000 0.00201 0.00329 1.76366 D1 0.62634 0.00001 0.00000 0.00109 -0.00070 0.62564 D2 -2.91646 0.00001 0.00000 0.01655 0.01600 -2.90046 D3 -3.06644 -0.00001 0.00000 0.00147 -0.00022 -3.06666 D4 -0.32606 -0.00001 0.00000 0.01693 0.01649 -0.30957 D5 1.12580 -0.00060 0.00000 -0.00927 -0.00464 1.12116 D6 -0.62634 -0.00001 0.00000 -0.00635 0.00070 -0.62564 D7 3.06644 0.00001 0.00000 -0.00638 0.00022 3.06666 D8 -1.61459 -0.00060 0.00000 -0.02467 -0.02134 -1.63593 D9 2.91646 -0.00001 0.00000 -0.02175 -0.01600 2.90046 D10 0.32606 0.00001 0.00000 -0.02177 -0.01649 0.30957 D11 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 D12 -2.09741 0.00006 0.00000 0.00445 -0.00054 -2.09796 D13 2.17023 0.00004 0.00000 0.00508 0.00043 2.17066 D14 2.09741 -0.00006 0.00000 0.00783 0.00054 2.09796 D15 0.00000 0.00000 0.00000 0.00635 0.00000 0.00000 D16 -2.01555 -0.00002 0.00000 0.00699 0.00098 -2.01457 D17 -2.17023 -0.00004 0.00000 0.00702 -0.00043 -2.17066 D18 2.01555 0.00002 0.00000 0.00554 -0.00098 2.01457 D19 0.00000 0.00000 0.00000 0.00618 0.00000 0.00000 D20 -1.12580 0.00060 0.00000 0.00357 0.00464 -1.12116 D21 1.61459 0.00060 0.00000 0.01903 0.02134 1.63593 D22 0.62634 0.00001 0.00000 0.00109 -0.00070 0.62564 D23 -2.91646 0.00001 0.00000 0.01655 0.01600 -2.90046 D24 -3.06644 -0.00001 0.00000 0.00147 -0.00022 -3.06666 D25 -0.32606 -0.00001 0.00000 0.01693 0.01649 -0.30957 D26 -0.62634 -0.00001 0.00000 -0.00635 0.00070 -0.62564 D27 3.06644 0.00001 0.00000 -0.00638 0.00022 3.06666 D28 2.91646 -0.00001 0.00000 -0.02175 -0.01600 2.90046 D29 0.32606 0.00001 0.00000 -0.02177 -0.01649 0.30957 D30 -1.12580 0.00060 0.00000 0.00357 0.00464 -1.12116 D31 1.61459 0.00060 0.00000 0.01903 0.02134 1.63593 D32 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 D33 2.09741 -0.00006 0.00000 0.00783 0.00054 2.09796 D34 -2.17023 -0.00004 0.00000 0.00702 -0.00043 -2.17066 D35 -2.09741 0.00006 0.00000 0.00445 -0.00054 -2.09796 D36 0.00000 0.00000 0.00000 0.00635 0.00000 0.00000 D37 2.01555 0.00002 0.00000 0.00554 -0.00098 2.01457 D38 2.17023 0.00004 0.00000 0.00508 0.00043 2.17066 D39 -2.01555 -0.00002 0.00000 0.00699 0.00098 -2.01457 D40 0.00000 0.00000 0.00000 0.00618 0.00000 0.00000 D41 1.12580 -0.00060 0.00000 -0.00927 -0.00464 1.12116 D42 -1.61459 -0.00060 0.00000 -0.02467 -0.02134 -1.63593 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.046649 0.001800 NO RMS Displacement 0.008989 0.001200 NO Predicted change in Energy=-6.472046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.854455 -1.314123 1.563502 2 6 0 -8.130382 -0.004474 1.913552 3 6 0 -8.066906 1.010632 0.975797 4 6 0 -9.594469 0.522951 -0.401091 5 6 0 -10.136121 -0.644814 0.105652 6 6 0 -9.382017 -1.801804 0.186613 7 1 0 -7.086986 -1.502622 0.835513 8 1 0 -7.977837 -2.093380 2.292428 9 1 0 -8.728137 0.163376 2.793593 10 1 0 -7.312154 0.961273 0.212633 11 1 0 -8.352607 2.007540 1.255703 12 1 0 -8.893109 0.456547 -1.212382 13 1 0 -10.177774 1.424848 -0.389435 14 1 0 -10.994084 -0.560036 0.751151 15 1 0 -8.667942 -2.007349 -0.589502 16 1 0 -9.803004 -2.676072 0.647290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383421 0.000000 3 C 2.407284 1.383421 0.000000 4 C 3.203454 2.789140 2.113552 0.000000 5 C 2.789140 2.775163 2.789140 1.383421 0.000000 6 C 2.113552 2.789140 3.203454 2.407284 1.383421 7 H 1.074480 2.120210 2.701179 3.452479 3.250501 8 H 1.074150 2.128461 3.372883 4.088244 3.396840 9 H 2.111741 1.077013 2.111741 3.329540 3.140162 10 H 2.701179 2.120210 1.074480 2.403694 3.250501 11 H 3.372883 2.128461 1.074150 2.547782 3.396840 12 H 3.452479 3.250501 2.403694 1.074480 2.120210 13 H 4.088244 3.396840 2.547782 1.074150 2.128461 14 H 3.329540 3.140162 3.329540 2.111741 1.077013 15 H 2.403694 3.250501 3.452479 2.701179 2.120210 16 H 2.547782 3.396840 4.088244 3.372883 2.128461 6 7 8 9 10 6 C 0.000000 7 H 2.403694 0.000000 8 H 2.547782 1.806990 0.000000 9 H 3.329540 3.050082 2.430446 0.000000 10 H 3.452479 2.551365 3.754943 3.050082 0.000000 11 H 4.088244 3.754943 4.246504 2.430446 1.806990 12 H 2.701179 3.360699 4.429847 4.020074 2.187427 13 H 3.372883 4.429847 4.940652 3.718121 2.964653 14 H 2.111741 4.020074 3.718121 3.135189 4.020074 15 H 1.074480 2.187427 2.964653 4.020074 3.360699 16 H 1.074150 2.964653 2.525321 3.718121 4.429847 11 12 13 14 15 11 H 0.000000 12 H 2.964653 0.000000 13 H 2.525321 1.806990 0.000000 14 H 3.718121 3.050082 2.430446 0.000000 15 H 4.429847 2.551365 3.754943 3.050082 0.000000 16 H 4.940652 3.754943 4.246504 2.430446 1.806990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203642 1.056776 0.179332 2 6 0 0.000000 1.387581 -0.417046 3 6 0 1.203642 1.056776 0.179332 4 6 0 1.203642 -1.056776 0.179332 5 6 0 0.000000 -1.387581 -0.417046 6 6 0 -1.203642 -1.056776 0.179332 7 1 0 -1.275682 1.093713 1.250758 8 1 0 -2.123252 1.262660 -0.336156 9 1 0 0.000000 1.567595 -1.478908 10 1 0 1.275682 1.093713 1.250758 11 1 0 2.123252 1.262660 -0.336156 12 1 0 1.275682 -1.093713 1.250758 13 1 0 2.123252 -1.262660 -0.336156 14 1 0 0.000000 -1.567595 -1.478908 15 1 0 -1.275682 -1.093713 1.250758 16 1 0 -2.123252 -1.262660 -0.336156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5465248 3.8027113 2.4032308 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3816795339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602665131 A.U. after 9 cycles Convg = 0.4868D-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 0.000767253 0.000383515 0.002443322 2 6 0.000926126 -0.000352490 -0.001729117 3 6 0.000715387 0.000951065 0.002299844 4 6 -0.002514917 -0.000080223 -0.000611833 5 6 0.001704415 -0.000104019 -0.001027596 6 6 -0.002463051 -0.000647772 -0.000468354 7 1 -0.000232072 0.000111376 -0.000175727 8 1 0.000209231 -0.000019942 0.000124658 9 1 0.000078850 -0.000181050 -0.000744675 10 1 -0.000201900 -0.000218783 -0.000092262 11 1 0.000197200 0.000111699 0.000091378 12 1 0.000168882 -0.000100410 0.000241948 13 1 -0.000132124 0.000006561 -0.000205463 14 1 0.000758103 0.000035804 -0.000132422 15 1 0.000138710 0.000229750 0.000158483 16 1 -0.000120094 -0.000125081 -0.000172183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514917 RMS 0.000872979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001828082 RMS 0.000473188 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 0.01386 0.01554 0.01993 0.03159 Eigenvalues --- 0.03989 0.04145 0.05289 0.05336 0.06054 Eigenvalues --- 0.06217 0.06444 0.06656 0.06758 0.07143 Eigenvalues --- 0.07865 0.08143 0.08209 0.08289 0.08666 Eigenvalues --- 0.09891 0.09902 0.14862 0.14891 0.15202 Eigenvalues --- 0.16043 0.19251 0.30565 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34440 Eigenvalues --- 0.34505 0.34598 0.38554 0.38851 0.40572 Eigenvalues --- 0.42190 0.486801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00304 0.00000 0.00000 0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00924 0.01087 0.00121 0.00000 A5 A6 A7 A8 A9 1 -0.00464 0.00464 0.00886 0.00924 -0.01087 A10 A11 A12 A13 A14 1 -0.01346 0.00999 -0.00121 -0.00886 0.01346 A15 A16 A17 A18 A19 1 -0.00999 -0.00924 0.01087 0.00121 0.00000 A20 A21 A22 A23 A24 1 -0.00464 0.00464 0.00924 -0.01087 -0.00121 A25 A26 A27 A28 A29 1 -0.00886 0.01346 -0.00999 0.00886 -0.01346 A30 D1 D2 D3 D4 1 0.00999 -0.08995 -0.08896 -0.08405 -0.08306 D5 D6 D7 D8 D9 1 -0.09746 -0.08995 -0.08405 -0.09648 -0.08896 D10 D11 D12 D13 D14 1 -0.08306 0.20357 0.21076 0.20770 0.21076 D15 D16 D17 D18 D19 1 0.21794 0.21488 0.20770 0.21488 0.21182 D20 D21 D22 D23 D24 1 -0.09746 -0.09648 -0.08995 -0.08896 -0.08405 D25 D26 D27 D28 D29 1 -0.08306 -0.08995 -0.08405 -0.08896 -0.08306 D30 D31 D32 D33 D34 1 -0.09746 -0.09648 0.20357 0.21076 0.20770 D35 D36 D37 D38 D39 1 0.21076 0.21794 0.21488 0.20770 0.21488 D40 D41 D42 1 0.21182 -0.09746 -0.09648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 -0.00304 0.00000 0.00585 2 R2 0.00302 0.00000 0.00000 0.01386 3 R3 0.00412 0.00000 -0.00064 0.01554 4 R4 -0.05314 0.00304 0.00000 0.01993 5 R5 0.00000 0.00000 -0.00020 0.03159 6 R6 0.58282 0.00000 0.00000 0.03989 7 R7 -0.00302 0.00000 0.00000 0.04145 8 R8 -0.00412 0.00000 0.00000 0.05289 9 R9 -0.05314 -0.00304 0.00000 0.05336 10 R10 -0.00302 0.00000 -0.00002 0.06054 11 R11 -0.00412 0.00000 0.00000 0.06217 12 R12 0.05314 0.00304 0.00000 0.06444 13 R13 0.00000 0.00000 0.00000 0.06656 14 R14 0.00302 0.00000 0.00000 0.06758 15 R15 0.00412 0.00000 0.00008 0.07143 16 R16 -0.58282 0.00000 0.00000 0.07865 17 A1 -0.01596 -0.00924 0.00012 0.08143 18 A2 -0.04535 0.01087 0.00000 0.08209 19 A3 -0.02180 0.00121 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00672 -0.00464 0.00000 0.09891 22 A6 0.00672 0.00464 0.00024 0.09902 23 A7 -0.10979 0.00886 0.00000 0.14862 24 A8 0.01596 0.00924 0.00000 0.14891 25 A9 0.04535 -0.01087 0.00066 0.15202 26 A10 -0.00093 -0.01346 0.00000 0.16043 27 A11 -0.04300 0.00999 0.00000 0.19251 28 A12 0.02180 -0.00121 0.00212 0.30565 29 A13 -0.10979 -0.00886 0.00000 0.34436 30 A14 -0.00093 0.01346 0.00000 0.34436 31 A15 -0.04300 -0.00999 0.00000 0.34436 32 A16 0.01596 -0.00924 -0.00019 0.34439 33 A17 0.04535 0.01087 0.00000 0.34440 34 A18 0.02180 0.00121 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00672 -0.00464 -0.00001 0.34505 37 A21 -0.00672 0.00464 0.00000 0.34598 38 A22 -0.01596 0.00924 0.00000 0.38554 39 A23 -0.04535 -0.01087 -0.00208 0.38851 40 A24 -0.02180 -0.00121 0.00000 0.40572 41 A25 0.10979 -0.00886 0.00000 0.42190 42 A26 0.00093 0.01346 -0.00315 0.48680 43 A27 0.04300 -0.00999 0.000001000.00000 44 A28 0.10979 0.00886 0.000001000.00000 45 A29 0.00093 -0.01346 0.000001000.00000 46 A30 0.04300 0.00999 0.000001000.00000 47 D1 0.00536 -0.08995 0.000001000.00000 48 D2 0.00679 -0.08896 0.000001000.00000 49 D3 -0.16492 -0.08405 0.000001000.00000 50 D4 -0.16349 -0.08306 0.000001000.00000 51 D5 -0.05603 -0.09746 0.000001000.00000 52 D6 0.00536 -0.08995 0.000001000.00000 53 D7 -0.16492 -0.08405 0.000001000.00000 54 D8 -0.05460 -0.09648 0.000001000.00000 55 D9 0.00679 -0.08896 0.000001000.00000 56 D10 -0.16349 -0.08306 0.000001000.00000 57 D11 0.00000 0.20357 0.000001000.00000 58 D12 0.00370 0.21076 0.000001000.00000 59 D13 -0.01285 0.20770 0.000001000.00000 60 D14 -0.00370 0.21076 0.000001000.00000 61 D15 0.00000 0.21794 0.000001000.00000 62 D16 -0.01655 0.21488 0.000001000.00000 63 D17 0.01285 0.20770 0.000001000.00000 64 D18 0.01655 0.21488 0.000001000.00000 65 D19 0.00000 0.21182 0.000001000.00000 66 D20 0.05603 -0.09746 0.000001000.00000 67 D21 0.05460 -0.09648 0.000001000.00000 68 D22 -0.00536 -0.08995 0.000001000.00000 69 D23 -0.00679 -0.08896 0.000001000.00000 70 D24 0.16492 -0.08405 0.000001000.00000 71 D25 0.16349 -0.08306 0.000001000.00000 72 D26 -0.00536 -0.08995 0.000001000.00000 73 D27 0.16492 -0.08405 0.000001000.00000 74 D28 -0.00679 -0.08896 0.000001000.00000 75 D29 0.16349 -0.08306 0.000001000.00000 76 D30 -0.05603 -0.09746 0.000001000.00000 77 D31 -0.05460 -0.09648 0.000001000.00000 78 D32 0.00000 0.20357 0.000001000.00000 79 D33 0.00370 0.21076 0.000001000.00000 80 D34 -0.01285 0.20770 0.000001000.00000 81 D35 -0.00370 0.21076 0.000001000.00000 82 D36 0.00000 0.21794 0.000001000.00000 83 D37 -0.01655 0.21488 0.000001000.00000 84 D38 0.01285 0.20770 0.000001000.00000 85 D39 0.01655 0.21488 0.000001000.00000 86 D40 0.00000 0.21182 0.000001000.00000 87 D41 0.05603 -0.09746 0.000001000.00000 88 D42 0.05460 -0.09648 0.000001000.00000 RFO step: Lambda0=5.854853170D-03 Lambda=-7.73841171D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00403960 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61429 -0.00050 0.00000 -0.00101 -0.00056 2.61372 R2 2.03047 -0.00007 0.00000 -0.00039 -0.00039 2.03008 R3 2.02985 0.00008 0.00000 0.00021 0.00021 2.03006 R4 2.61429 -0.00050 0.00000 -0.00095 -0.00056 2.61372 R5 2.03526 -0.00068 0.00000 -0.00103 -0.00103 2.03423 R6 3.99403 0.00170 0.00000 0.01071 0.01024 4.00428 R7 2.03047 -0.00007 0.00000 -0.00039 -0.00039 2.03008 R8 2.02985 0.00008 0.00000 0.00021 0.00021 2.03006 R9 2.61429 -0.00050 0.00000 -0.00101 -0.00056 2.61372 R10 2.03047 -0.00007 0.00000 -0.00039 -0.00039 2.03008 R11 2.02985 0.00008 0.00000 0.00021 0.00021 2.03006 R12 2.61429 -0.00050 0.00000 -0.00095 -0.00056 2.61372 R13 2.03526 -0.00068 0.00000 -0.00103 -0.00103 2.03423 R14 2.03047 -0.00007 0.00000 -0.00039 -0.00039 2.03008 R15 2.02985 0.00008 0.00000 0.00021 0.00021 2.03006 R16 3.99403 0.00170 0.00000 0.01071 0.01024 4.00428 A1 2.07142 -0.00003 0.00000 0.00041 0.00032 2.07174 A2 2.08536 0.00008 0.00000 0.00156 0.00165 2.08702 A3 1.99824 0.00002 0.00000 0.00075 0.00075 1.99899 A4 2.11060 0.00183 0.00000 0.00761 0.00629 2.11689 A5 2.05442 -0.00090 0.00000 -0.00151 -0.00081 2.05361 A6 2.05442 -0.00090 0.00000 -0.00142 -0.00081 2.05361 A7 1.81226 -0.00037 0.00000 -0.00298 -0.00300 1.80925 A8 2.07142 -0.00003 0.00000 0.00059 0.00032 2.07174 A9 2.08536 0.00008 0.00000 0.00134 0.00165 2.08702 A10 1.60518 -0.00013 0.00000 -0.00256 -0.00317 1.60201 A11 1.76366 0.00038 0.00000 0.00050 0.00093 1.76459 A12 1.99824 0.00002 0.00000 0.00073 0.00075 1.99899 A13 1.81226 -0.00037 0.00000 -0.00316 -0.00300 1.80925 A14 1.60518 -0.00013 0.00000 -0.00229 -0.00317 1.60201 A15 1.76366 0.00038 0.00000 0.00030 0.00093 1.76459 A16 2.07142 -0.00003 0.00000 0.00041 0.00032 2.07174 A17 2.08536 0.00008 0.00000 0.00156 0.00165 2.08702 A18 1.99824 0.00002 0.00000 0.00075 0.00075 1.99899 A19 2.11060 0.00183 0.00000 0.00761 0.00629 2.11689 A20 2.05442 -0.00090 0.00000 -0.00151 -0.00081 2.05361 A21 2.05442 -0.00090 0.00000 -0.00142 -0.00081 2.05361 A22 2.07142 -0.00003 0.00000 0.00059 0.00032 2.07174 A23 2.08536 0.00008 0.00000 0.00134 0.00165 2.08702 A24 1.99824 0.00002 0.00000 0.00073 0.00075 1.99899 A25 1.81226 -0.00037 0.00000 -0.00316 -0.00300 1.80925 A26 1.60518 -0.00013 0.00000 -0.00229 -0.00317 1.60201 A27 1.76366 0.00038 0.00000 0.00030 0.00093 1.76459 A28 1.81226 -0.00037 0.00000 -0.00298 -0.00300 1.80925 A29 1.60518 -0.00013 0.00000 -0.00256 -0.00317 1.60201 A30 1.76366 0.00038 0.00000 0.00050 0.00093 1.76459 D1 0.62564 -0.00012 0.00000 -0.00756 -0.00818 0.61746 D2 -2.90046 -0.00023 0.00000 0.00557 0.00540 -2.89506 D3 -3.06666 0.00001 0.00000 -0.00198 -0.00257 -3.06922 D4 -0.30957 -0.00010 0.00000 0.01115 0.01101 -0.29856 D5 1.12116 -0.00027 0.00000 0.00112 0.00272 1.12388 D6 -0.62564 0.00012 0.00000 0.00575 0.00818 -0.61746 D7 3.06666 -0.00001 0.00000 0.00029 0.00257 3.06922 D8 -1.63593 -0.00015 0.00000 -0.01199 -0.01085 -1.64678 D9 2.90046 0.00023 0.00000 -0.00736 -0.00540 2.89506 D10 0.30957 0.00010 0.00000 -0.01282 -0.01101 0.29856 D11 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 D12 -2.09796 0.00014 0.00000 0.00289 0.00117 -2.09679 D13 2.17066 0.00010 0.00000 0.00262 0.00101 2.17168 D14 2.09796 -0.00014 0.00000 0.00133 -0.00117 2.09679 D15 0.00000 0.00000 0.00000 0.00219 0.00000 0.00000 D16 -2.01457 -0.00004 0.00000 0.00191 -0.00015 -2.01472 D17 -2.17066 -0.00010 0.00000 0.00155 -0.00101 -2.17168 D18 2.01457 0.00004 0.00000 0.00240 0.00015 2.01472 D19 0.00000 0.00000 0.00000 0.00212 0.00000 0.00000 D20 -1.12116 0.00027 0.00000 -0.00308 -0.00272 -1.12388 D21 1.63593 0.00015 0.00000 0.01006 0.01085 1.64678 D22 0.62564 -0.00012 0.00000 -0.00756 -0.00818 0.61746 D23 -2.90046 -0.00023 0.00000 0.00557 0.00540 -2.89506 D24 -3.06666 0.00001 0.00000 -0.00198 -0.00257 -3.06922 D25 -0.30957 -0.00010 0.00000 0.01115 0.01101 -0.29856 D26 -0.62564 0.00012 0.00000 0.00575 0.00818 -0.61746 D27 3.06666 -0.00001 0.00000 0.00029 0.00257 3.06922 D28 2.90046 0.00023 0.00000 -0.00736 -0.00540 2.89506 D29 0.30957 0.00010 0.00000 -0.01282 -0.01101 0.29856 D30 -1.12116 0.00027 0.00000 -0.00308 -0.00272 -1.12388 D31 1.63593 0.00015 0.00000 0.01006 0.01085 1.64678 D32 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 D33 2.09796 -0.00014 0.00000 0.00133 -0.00117 2.09679 D34 -2.17066 -0.00010 0.00000 0.00155 -0.00101 -2.17168 D35 -2.09796 0.00014 0.00000 0.00289 0.00117 -2.09679 D36 0.00000 0.00000 0.00000 0.00219 0.00000 0.00000 D37 2.01457 0.00004 0.00000 0.00240 0.00015 2.01472 D38 2.17066 0.00010 0.00000 0.00262 0.00101 2.17168 D39 -2.01457 -0.00004 0.00000 0.00191 -0.00015 -2.01472 D40 0.00000 0.00000 0.00000 0.00212 0.00000 0.00000 D41 1.12116 -0.00027 0.00000 0.00112 0.00272 1.12388 D42 -1.63593 -0.00015 0.00000 -0.01199 -0.01085 -1.64678 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.015652 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-3.713820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.851989 -1.315372 1.565369 2 6 0 -8.129520 -0.005120 1.910683 3 6 0 -8.064773 1.013013 0.976747 4 6 0 -9.596253 0.524082 -0.403673 5 6 0 -10.133243 -0.644817 0.104602 6 6 0 -9.383470 -1.804303 0.184950 7 1 0 -7.087007 -1.505607 0.835523 8 1 0 -7.975365 -2.093668 2.295487 9 1 0 -8.719854 0.164422 2.794735 10 1 0 -7.312683 0.963857 0.211235 11 1 0 -8.350354 2.009653 1.258156 12 1 0 -8.892632 0.459453 -1.212872 13 1 0 -10.180889 1.425247 -0.391821 14 1 0 -10.995879 -0.562208 0.743210 15 1 0 -8.666955 -2.010012 -0.588584 16 1 0 -9.805900 -2.678073 0.645511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383122 0.000000 3 C 2.411044 1.383122 0.000000 4 C 3.209856 2.790628 2.118973 0.000000 5 C 2.790628 2.772372 2.790628 1.383122 0.000000 6 C 2.118973 2.790628 3.209856 2.411044 1.383122 7 H 1.074273 2.119968 2.705442 3.457103 3.248809 8 H 1.074261 2.129288 3.376172 4.094553 3.399351 9 H 2.110526 1.076469 2.110526 3.335753 3.144734 10 H 2.705442 2.119968 1.074273 2.405454 3.248809 11 H 3.376172 2.129288 1.074261 2.553598 3.399351 12 H 3.457103 3.248809 2.405454 1.074273 2.119968 13 H 4.094553 3.399351 2.553598 1.074261 2.129288 14 H 3.335753 3.144734 3.335753 2.110526 1.076469 15 H 2.405454 3.248809 3.457103 2.705442 2.119968 16 H 2.553598 3.399351 4.094553 3.376172 2.129288 6 7 8 9 10 6 C 0.000000 7 H 2.405454 0.000000 8 H 2.553598 1.807343 0.000000 9 H 3.335753 3.048557 2.429503 0.000000 10 H 3.457103 2.557131 3.759217 3.048557 0.000000 11 H 4.094553 3.759217 4.248990 2.429503 1.807343 12 H 2.705442 3.364173 4.434905 4.022165 2.186033 13 H 3.376172 4.434905 4.946587 3.725378 2.967012 14 H 2.110526 4.022165 3.725378 3.149133 4.022165 15 H 1.074273 2.186033 2.967012 4.022165 3.364173 16 H 1.074261 2.967012 2.532748 3.725378 4.434905 11 12 13 14 15 11 H 0.000000 12 H 2.967012 0.000000 13 H 2.532748 1.807343 0.000000 14 H 3.725378 3.048557 2.429503 0.000000 15 H 4.434905 2.557131 3.759217 3.048557 0.000000 16 H 4.946587 3.759217 4.248990 2.429503 1.807343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205522 1.059486 0.178664 2 6 0 0.000000 1.386186 -0.415483 3 6 0 1.205522 1.059486 0.178664 4 6 0 1.205522 -1.059486 0.178664 5 6 0 0.000000 -1.386186 -0.415483 6 6 0 -1.205522 -1.059486 0.178664 7 1 0 -1.278566 1.093017 1.249926 8 1 0 -2.124495 1.266374 -0.337790 9 1 0 0.000000 1.574567 -1.475341 10 1 0 1.278566 1.093017 1.249926 11 1 0 2.124495 1.266374 -0.337790 12 1 0 1.278566 -1.093017 1.249926 13 1 0 2.124495 -1.266374 -0.337790 14 1 0 0.000000 -1.574567 -1.475341 15 1 0 -1.278566 -1.093017 1.249926 16 1 0 -2.124495 -1.266374 -0.337790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383396 3.7972691 2.3972273 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2444829727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602709337 A.U. after 8 cycles Convg = 0.8907D-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 0.000467610 0.000839741 0.001638740 2 6 0.001930876 0.000063126 -0.000448295 3 6 0.000532848 0.000125867 0.001819209 4 6 -0.001778920 -0.000612174 -0.000264533 5 6 0.000314735 -0.000452833 -0.001905025 6 6 -0.001844159 0.000101700 -0.000445003 7 1 -0.000120493 0.000023417 -0.000225234 8 1 0.000172403 0.000208720 0.000096742 9 1 -0.000578336 -0.000209792 -0.000620798 10 1 -0.000104919 -0.000147004 -0.000182151 11 1 0.000201126 -0.000105584 0.000176199 12 1 0.000225251 -0.000041597 0.000115452 13 1 -0.000139702 -0.000214395 -0.000131011 14 1 0.000680430 0.000192074 0.000513807 15 1 0.000209676 0.000128825 0.000072369 16 1 -0.000168426 0.000099909 -0.000210468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930876 RMS 0.000713342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001730285 RMS 0.000371850 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 0.01241 0.01390 0.01981 0.02618 Eigenvalues --- 0.03994 0.04113 0.05279 0.05345 0.06058 Eigenvalues --- 0.06237 0.06437 0.06640 0.06754 0.07141 Eigenvalues --- 0.07858 0.08131 0.08196 0.08284 0.08672 Eigenvalues --- 0.09871 0.09938 0.14944 0.14969 0.15616 Eigenvalues --- 0.15993 0.19258 0.29413 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34454 Eigenvalues --- 0.34506 0.34598 0.38015 0.38549 0.40585 Eigenvalues --- 0.42203 0.470491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00303 0.00000 0.00000 0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 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 0.00000 -0.00933 0.01090 0.00120 0.00000 A5 A6 A7 A8 A9 1 -0.00446 0.00446 0.00882 0.00933 -0.01090 A10 A11 A12 A13 A14 1 -0.01350 0.01004 -0.00120 -0.00882 0.01350 A15 A16 A17 A18 A19 1 -0.01004 -0.00933 0.01090 0.00120 0.00000 A20 A21 A22 A23 A24 1 -0.00446 0.00446 0.00933 -0.01090 -0.00120 A25 A26 A27 A28 A29 1 -0.00882 0.01350 -0.01004 0.00882 -0.01350 A30 D1 D2 D3 D4 1 0.01004 -0.08990 -0.08899 -0.08405 -0.08314 D5 D6 D7 D8 D9 1 -0.09751 -0.08990 -0.08405 -0.09660 -0.08899 D10 D11 D12 D13 D14 1 -0.08314 0.20345 0.21072 0.20763 0.21072 D15 D16 D17 D18 D19 1 0.21799 0.21490 0.20763 0.21490 0.21181 D20 D21 D22 D23 D24 1 -0.09751 -0.09660 -0.08990 -0.08899 -0.08405 D25 D26 D27 D28 D29 1 -0.08314 -0.08990 -0.08405 -0.08899 -0.08314 D30 D31 D32 D33 D34 1 -0.09751 -0.09660 0.20345 0.21072 0.20763 D35 D36 D37 D38 D39 1 0.21072 0.21799 0.21490 0.20763 0.21490 D40 D41 D42 1 0.21181 -0.09751 -0.09660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.00303 0.00000 0.00586 2 R2 0.00302 0.00000 0.00068 0.01241 3 R3 0.00412 0.00000 0.00000 0.01390 4 R4 -0.05313 0.00303 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00028 0.02618 6 R6 0.58292 0.00000 0.00000 0.03994 7 R7 -0.00302 0.00000 0.00000 0.04113 8 R8 -0.00412 0.00000 0.00000 0.05279 9 R9 -0.05313 -0.00303 0.00000 0.05345 10 R10 -0.00302 0.00000 -0.00030 0.06058 11 R11 -0.00412 0.00000 0.00000 0.06237 12 R12 0.05313 0.00303 0.00000 0.06437 13 R13 0.00000 0.00000 0.00000 0.06640 14 R14 0.00302 0.00000 0.00000 0.06754 15 R15 0.00412 0.00000 0.00015 0.07141 16 R16 -0.58292 0.00000 0.00000 0.07858 17 A1 -0.01550 -0.00933 0.00039 0.08131 18 A2 -0.04516 0.01090 0.00000 0.08196 19 A3 -0.02155 0.00120 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08672 21 A5 -0.00677 -0.00446 0.00000 0.09871 22 A6 0.00677 0.00446 0.00050 0.09938 23 A7 -0.10982 0.00882 0.00000 0.14944 24 A8 0.01550 0.00933 0.00000 0.14969 25 A9 0.04516 -0.01090 -0.00095 0.15616 26 A10 -0.00075 -0.01350 0.00000 0.15993 27 A11 -0.04302 0.01004 0.00000 0.19258 28 A12 0.02155 -0.00120 0.00148 0.29413 29 A13 -0.10982 -0.00882 0.00000 0.34436 30 A14 -0.00075 0.01350 0.00000 0.34436 31 A15 -0.04302 -0.01004 0.00000 0.34436 32 A16 0.01550 -0.00933 0.00000 0.34440 33 A17 0.04516 0.01090 0.00000 0.34440 34 A18 0.02155 0.00120 0.00000 0.34440 35 A19 0.00000 0.00000 0.00021 0.34454 36 A20 0.00677 -0.00446 -0.00011 0.34506 37 A21 -0.00677 0.00446 0.00000 0.34598 38 A22 -0.01550 0.00933 -0.00070 0.38015 39 A23 -0.04516 -0.01090 0.00000 0.38549 40 A24 -0.02155 -0.00120 0.00000 0.40585 41 A25 0.10982 -0.00882 0.00000 0.42203 42 A26 0.00075 0.01350 -0.00273 0.47049 43 A27 0.04302 -0.01004 0.000001000.00000 44 A28 0.10982 0.00882 0.000001000.00000 45 A29 0.00075 -0.01350 0.000001000.00000 46 A30 0.04302 0.01004 0.000001000.00000 47 D1 0.00552 -0.08990 0.000001000.00000 48 D2 0.00690 -0.08899 0.000001000.00000 49 D3 -0.16496 -0.08405 0.000001000.00000 50 D4 -0.16358 -0.08314 0.000001000.00000 51 D5 -0.05570 -0.09751 0.000001000.00000 52 D6 0.00552 -0.08990 0.000001000.00000 53 D7 -0.16496 -0.08405 0.000001000.00000 54 D8 -0.05432 -0.09660 0.000001000.00000 55 D9 0.00690 -0.08899 0.000001000.00000 56 D10 -0.16358 -0.08314 0.000001000.00000 57 D11 0.00000 0.20345 0.000001000.00000 58 D12 0.00351 0.21072 0.000001000.00000 59 D13 -0.01295 0.20763 0.000001000.00000 60 D14 -0.00351 0.21072 0.000001000.00000 61 D15 0.00000 0.21799 0.000001000.00000 62 D16 -0.01646 0.21490 0.000001000.00000 63 D17 0.01295 0.20763 0.000001000.00000 64 D18 0.01646 0.21490 0.000001000.00000 65 D19 0.00000 0.21181 0.000001000.00000 66 D20 0.05570 -0.09751 0.000001000.00000 67 D21 0.05432 -0.09660 0.000001000.00000 68 D22 -0.00552 -0.08990 0.000001000.00000 69 D23 -0.00690 -0.08899 0.000001000.00000 70 D24 0.16496 -0.08405 0.000001000.00000 71 D25 0.16358 -0.08314 0.000001000.00000 72 D26 -0.00552 -0.08990 0.000001000.00000 73 D27 0.16496 -0.08405 0.000001000.00000 74 D28 -0.00690 -0.08899 0.000001000.00000 75 D29 0.16358 -0.08314 0.000001000.00000 76 D30 -0.05570 -0.09751 0.000001000.00000 77 D31 -0.05432 -0.09660 0.000001000.00000 78 D32 0.00000 0.20345 0.000001000.00000 79 D33 0.00351 0.21072 0.000001000.00000 80 D34 -0.01295 0.20763 0.000001000.00000 81 D35 -0.00351 0.21072 0.000001000.00000 82 D36 0.00000 0.21799 0.000001000.00000 83 D37 -0.01646 0.21490 0.000001000.00000 84 D38 0.01295 0.20763 0.000001000.00000 85 D39 0.01646 0.21490 0.000001000.00000 86 D40 0.00000 0.21181 0.000001000.00000 87 D41 0.05570 -0.09751 0.000001000.00000 88 D42 0.05432 -0.09660 0.000001000.00000 RFO step: Lambda0=5.858617896D-03 Lambda=-7.71771587D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00800488 RMS(Int)= 0.00002853 Iteration 2 RMS(Cart)= 0.00002930 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 -0.00088 0.00000 -0.00296 -0.00093 2.61279 R2 2.03008 0.00006 0.00000 0.00009 0.00009 2.03017 R3 2.03006 -0.00011 0.00000 -0.00066 -0.00066 2.02940 R4 2.61372 -0.00088 0.00000 -0.00268 -0.00093 2.61279 R5 2.03423 -0.00023 0.00000 0.00072 0.00071 2.03494 R6 4.00428 0.00173 0.00000 0.02796 0.02576 4.03004 R7 2.03008 0.00006 0.00000 0.00009 0.00009 2.03017 R8 2.03006 -0.00011 0.00000 -0.00066 -0.00066 2.02940 R9 2.61372 -0.00088 0.00000 -0.00296 -0.00093 2.61279 R10 2.03008 0.00006 0.00000 0.00009 0.00009 2.03017 R11 2.03006 -0.00011 0.00000 -0.00066 -0.00066 2.02940 R12 2.61372 -0.00088 0.00000 -0.00268 -0.00093 2.61279 R13 2.03423 -0.00023 0.00000 0.00072 0.00071 2.03494 R14 2.03008 0.00006 0.00000 0.00009 0.00009 2.03017 R15 2.03006 -0.00011 0.00000 -0.00066 -0.00066 2.02940 R16 4.00428 0.00173 0.00000 0.02796 0.02576 4.03004 A1 2.07174 0.00003 0.00000 0.00218 0.00181 2.07355 A2 2.08702 -0.00011 0.00000 0.00033 0.00075 2.08777 A3 1.99899 0.00006 0.00000 0.00225 0.00223 2.00122 A4 2.11689 0.00059 0.00000 0.00029 -0.00571 2.11118 A5 2.05361 -0.00035 0.00000 0.00175 0.00512 2.05874 A6 2.05361 -0.00035 0.00000 0.00216 0.00512 2.05874 A7 1.80925 -0.00001 0.00000 -0.00167 -0.00181 1.80744 A8 2.07174 0.00003 0.00000 0.00304 0.00181 2.07355 A9 2.08702 -0.00011 0.00000 -0.00067 0.00075 2.08777 A10 1.60201 -0.00020 0.00000 -0.00581 -0.00857 1.59344 A11 1.76459 0.00024 0.00000 -0.00104 0.00097 1.76556 A12 1.99899 0.00006 0.00000 0.00214 0.00223 2.00122 A13 1.80925 -0.00001 0.00000 -0.00248 -0.00181 1.80744 A14 1.60201 -0.00020 0.00000 -0.00457 -0.00857 1.59344 A15 1.76459 0.00024 0.00000 -0.00196 0.00097 1.76556 A16 2.07174 0.00003 0.00000 0.00218 0.00181 2.07355 A17 2.08702 -0.00011 0.00000 0.00033 0.00075 2.08777 A18 1.99899 0.00006 0.00000 0.00225 0.00223 2.00122 A19 2.11689 0.00059 0.00000 0.00029 -0.00571 2.11118 A20 2.05361 -0.00035 0.00000 0.00175 0.00512 2.05874 A21 2.05361 -0.00035 0.00000 0.00216 0.00512 2.05874 A22 2.07174 0.00003 0.00000 0.00304 0.00181 2.07355 A23 2.08702 -0.00011 0.00000 -0.00067 0.00075 2.08777 A24 1.99899 0.00006 0.00000 0.00214 0.00223 2.00122 A25 1.80925 -0.00001 0.00000 -0.00248 -0.00181 1.80744 A26 1.60201 -0.00020 0.00000 -0.00457 -0.00857 1.59344 A27 1.76459 0.00024 0.00000 -0.00196 0.00097 1.76556 A28 1.80925 -0.00001 0.00000 -0.00167 -0.00181 1.80744 A29 1.60201 -0.00020 0.00000 -0.00581 -0.00857 1.59344 A30 1.76459 0.00024 0.00000 -0.00104 0.00097 1.76556 D1 0.61746 0.00009 0.00000 -0.01481 -0.01759 0.59987 D2 -2.89506 -0.00031 0.00000 -0.00169 -0.00250 -2.89756 D3 -3.06922 0.00008 0.00000 -0.00461 -0.00723 -3.07646 D4 -0.29856 -0.00032 0.00000 0.00851 0.00786 -0.29070 D5 1.12388 -0.00032 0.00000 -0.00032 0.00693 1.13081 D6 -0.61746 -0.00009 0.00000 0.00655 0.01759 -0.59987 D7 3.06922 -0.00008 0.00000 -0.00311 0.00723 3.07646 D8 -1.64678 0.00008 0.00000 -0.01336 -0.00816 -1.65495 D9 2.89506 0.00031 0.00000 -0.00649 0.00250 2.89756 D10 0.29856 0.00032 0.00000 -0.01615 -0.00786 0.29070 D11 0.00000 0.00000 0.00000 0.00935 0.00000 0.00000 D12 -2.09679 0.00003 0.00000 0.00887 0.00095 -2.09584 D13 2.17168 -0.00002 0.00000 0.00787 0.00052 2.17219 D14 2.09679 -0.00003 0.00000 0.01049 -0.00095 2.09584 D15 0.00000 0.00000 0.00000 0.01001 0.00000 0.00000 D16 -2.01472 -0.00005 0.00000 0.00901 -0.00044 -2.01516 D17 -2.17168 0.00002 0.00000 0.01120 -0.00052 -2.17219 D18 2.01472 0.00005 0.00000 0.01073 0.00044 2.01516 D19 0.00000 0.00000 0.00000 0.00973 0.00000 0.00000 D20 -1.12388 0.00032 0.00000 -0.00864 -0.00693 -1.13081 D21 1.64678 -0.00008 0.00000 0.00448 0.00816 1.65495 D22 0.61746 0.00009 0.00000 -0.01481 -0.01759 0.59987 D23 -2.89506 -0.00031 0.00000 -0.00169 -0.00250 -2.89756 D24 -3.06922 0.00008 0.00000 -0.00461 -0.00723 -3.07646 D25 -0.29856 -0.00032 0.00000 0.00851 0.00786 -0.29070 D26 -0.61746 -0.00009 0.00000 0.00655 0.01759 -0.59987 D27 3.06922 -0.00008 0.00000 -0.00311 0.00723 3.07646 D28 2.89506 0.00031 0.00000 -0.00649 0.00250 2.89756 D29 0.29856 0.00032 0.00000 -0.01615 -0.00786 0.29070 D30 -1.12388 0.00032 0.00000 -0.00864 -0.00693 -1.13081 D31 1.64678 -0.00008 0.00000 0.00448 0.00816 1.65495 D32 0.00000 0.00000 0.00000 0.00935 0.00000 0.00000 D33 2.09679 -0.00003 0.00000 0.01049 -0.00095 2.09584 D34 -2.17168 0.00002 0.00000 0.01120 -0.00052 -2.17219 D35 -2.09679 0.00003 0.00000 0.00887 0.00095 -2.09584 D36 0.00000 0.00000 0.00000 0.01001 0.00000 0.00000 D37 2.01472 0.00005 0.00000 0.01073 0.00044 2.01516 D38 2.17168 -0.00002 0.00000 0.00787 0.00052 2.17219 D39 -2.01472 -0.00005 0.00000 0.00901 -0.00044 -2.01516 D40 0.00000 0.00000 0.00000 0.00973 0.00000 0.00000 D41 1.12388 -0.00032 0.00000 -0.00032 0.00693 1.13081 D42 -1.64678 0.00008 0.00000 -0.01336 -0.00816 -1.65495 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.022437 0.001800 NO RMS Displacement 0.007953 0.001200 NO Predicted change in Energy=-5.150366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.844175 -1.312048 1.565985 2 6 0 -8.126791 -0.004075 1.913833 3 6 0 -8.056540 1.011759 0.978519 4 6 0 -9.597873 0.519683 -0.410780 5 6 0 -10.136680 -0.645739 0.102194 6 6 0 -9.385508 -1.804125 0.176685 7 1 0 -7.085876 -1.499231 0.828349 8 1 0 -7.963571 -2.092517 2.293926 9 1 0 -8.710866 0.167123 2.802169 10 1 0 -7.310174 0.955151 0.207874 11 1 0 -8.338481 2.009931 1.256815 12 1 0 -8.886675 0.451847 -1.213125 13 1 0 -10.180250 1.421939 -0.403288 14 1 0 -11.004182 -0.565027 0.735059 15 1 0 -8.662377 -2.002535 -0.592650 16 1 0 -9.805341 -2.680510 0.633823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382630 0.000000 3 C 2.406303 1.382630 0.000000 4 C 3.215322 2.800398 2.132603 0.000000 5 C 2.800398 2.780904 2.800398 1.382630 0.000000 6 C 2.132603 2.800398 3.215322 2.406303 1.382630 7 H 1.074319 2.120677 2.696259 3.452764 3.250101 8 H 1.073912 2.129015 3.372754 4.099996 3.408704 9 H 2.113587 1.076844 2.113587 3.351734 3.159677 10 H 2.696259 2.120677 1.074319 2.409550 3.250101 11 H 3.372754 2.129015 1.073912 2.566668 3.408704 12 H 3.452764 3.250101 2.409550 1.074319 2.120677 13 H 4.099996 3.408704 2.566668 1.073912 2.129015 14 H 3.351734 3.159677 3.351734 2.113587 1.076844 15 H 2.409550 3.250101 3.452764 2.696259 2.120677 16 H 2.566668 3.408704 4.099996 3.372754 2.129015 6 7 8 9 10 6 C 0.000000 7 H 2.409550 0.000000 8 H 2.566668 1.808384 0.000000 9 H 3.351734 3.051769 2.433667 0.000000 10 H 3.452764 2.541513 3.750576 3.051769 0.000000 11 H 4.099996 3.750576 4.248087 2.433667 1.808384 12 H 2.696259 3.349209 4.430047 4.029214 2.181263 13 H 3.372754 4.430047 4.953790 3.742808 2.971321 14 H 2.113587 4.029214 3.742808 3.173056 4.029214 15 H 1.074319 2.181263 2.971321 4.029214 3.349209 16 H 1.073912 2.971321 2.548292 3.742808 4.430047 11 12 13 14 15 11 H 0.000000 12 H 2.971321 0.000000 13 H 2.548292 1.808384 0.000000 14 H 3.742808 3.051769 2.433667 0.000000 15 H 4.430047 2.541513 3.750576 3.051769 0.000000 16 H 4.953790 3.750576 4.248087 2.433667 1.808384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203152 1.066302 0.179700 2 6 0 0.000000 1.390452 -0.419482 3 6 0 1.203152 1.066302 0.179700 4 6 0 1.203152 -1.066302 0.179700 5 6 0 0.000000 -1.390452 -0.419482 6 6 0 -1.203152 -1.066302 0.179700 7 1 0 -1.270757 1.090632 1.251613 8 1 0 -2.124043 1.274146 -0.332204 9 1 0 0.000000 1.586528 -1.478324 10 1 0 1.270757 1.090632 1.251613 11 1 0 2.124043 1.274146 -0.332204 12 1 0 1.270757 -1.090632 1.251613 13 1 0 2.124043 -1.274146 -0.332204 14 1 0 0.000000 -1.586528 -1.478324 15 1 0 -1.270757 -1.090632 1.251613 16 1 0 -2.124043 -1.274146 -0.332204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483368 3.7624471 2.3887011 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9768460926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602705698 A.U. after 9 cycles Convg = 0.5520D-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 -0.000708040 0.000192554 0.001688880 2 6 0.002817346 -0.000170787 -0.001694025 3 6 -0.000736965 0.000509071 0.001608864 4 6 -0.001651861 0.000216988 0.000784211 5 6 0.001526180 -0.000582996 -0.002857834 6 6 -0.001622935 -0.000099530 0.000864228 7 1 -0.000039303 0.000184241 0.000198591 8 1 0.000123577 -0.000141030 0.000062238 9 1 -0.000494089 -0.000341478 -0.001172158 10 1 -0.000015843 -0.000072466 0.000263488 11 1 0.000094930 0.000172434 -0.000017006 12 1 -0.000223242 -0.000138679 0.000076546 13 1 -0.000045743 0.000127523 -0.000143804 14 1 0.001239787 0.000212068 0.000390693 15 1 -0.000246702 0.000118028 0.000011650 16 1 -0.000017097 -0.000185941 -0.000064560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857834 RMS 0.000903243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002401447 RMS 0.000537484 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 10 11 12 13 14 15 16 Eigenvalues --- 0.00584 0.01073 0.01394 0.01846 0.01971 Eigenvalues --- 0.03990 0.04097 0.05250 0.05360 0.06008 Eigenvalues --- 0.06266 0.06431 0.06609 0.06733 0.07152 Eigenvalues --- 0.07843 0.08193 0.08229 0.08294 0.08694 Eigenvalues --- 0.09857 0.09913 0.15006 0.15025 0.15963 Eigenvalues --- 0.16164 0.19196 0.28941 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34496 Eigenvalues --- 0.34507 0.34598 0.37892 0.38590 0.40567 Eigenvalues --- 0.42206 0.462921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00305 0.00000 0.00000 0.00305 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00305 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00305 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00934 0.01084 0.00121 0.00000 A5 A6 A7 A8 A9 1 -0.00431 0.00431 0.00887 0.00934 -0.01084 A10 A11 A12 A13 A14 1 -0.01356 0.01005 -0.00121 -0.00887 0.01356 A15 A16 A17 A18 A19 1 -0.01005 -0.00934 0.01084 0.00121 0.00000 A20 A21 A22 A23 A24 1 -0.00431 0.00431 0.00934 -0.01084 -0.00121 A25 A26 A27 A28 A29 1 -0.00887 0.01356 -0.01005 0.00887 -0.01356 A30 D1 D2 D3 D4 1 0.01005 -0.08950 -0.08865 -0.08366 -0.08281 D5 D6 D7 D8 D9 1 -0.09722 -0.08950 -0.08365 -0.09637 -0.08865 D10 D11 D12 D13 D14 1 -0.08281 0.20371 0.21096 0.20781 0.21096 D15 D16 D17 D18 D19 1 0.21820 0.21505 0.20781 0.21505 0.21190 D20 D21 D22 D23 D24 1 -0.09722 -0.09637 -0.08950 -0.08865 -0.08366 D25 D26 D27 D28 D29 1 -0.08281 -0.08950 -0.08365 -0.08865 -0.08281 D30 D31 D32 D33 D34 1 -0.09722 -0.09637 0.20371 0.21096 0.20781 D35 D36 D37 D38 D39 1 0.21096 0.21820 0.21505 0.20781 0.21505 D40 D41 D42 1 0.21190 -0.09722 -0.09637 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 -0.00305 0.00000 0.00584 2 R2 0.00302 0.00000 0.00027 0.01073 3 R3 0.00412 0.00000 0.00000 0.01394 4 R4 -0.05322 0.00305 -0.00027 0.01846 5 R5 0.00000 0.00000 0.00000 0.01971 6 R6 0.58261 0.00000 0.00000 0.03990 7 R7 -0.00302 0.00000 0.00000 0.04097 8 R8 -0.00412 0.00000 0.00000 0.05250 9 R9 -0.05322 -0.00305 0.00000 0.05360 10 R10 -0.00302 0.00000 0.00030 0.06008 11 R11 -0.00412 0.00000 0.00000 0.06266 12 R12 0.05322 0.00305 0.00000 0.06431 13 R13 0.00000 0.00000 0.00000 0.06609 14 R14 0.00302 0.00000 0.00000 0.06733 15 R15 0.00412 0.00000 0.00010 0.07152 16 R16 -0.58261 0.00000 0.00000 0.07843 17 A1 -0.01462 -0.00934 0.00000 0.08193 18 A2 -0.04488 0.01084 -0.00008 0.08229 19 A3 -0.02108 0.00121 0.00000 0.08294 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.00702 -0.00431 0.00000 0.09857 22 A6 0.00702 0.00431 0.00028 0.09913 23 A7 -0.10978 0.00887 0.00000 0.15006 24 A8 0.01462 0.00934 0.00000 0.15025 25 A9 0.04488 -0.01084 0.00000 0.15963 26 A10 -0.00101 -0.01356 -0.00205 0.16164 27 A11 -0.04261 0.01005 0.00000 0.19196 28 A12 0.02108 -0.00121 0.00291 0.28941 29 A13 -0.10978 -0.00887 0.00000 0.34436 30 A14 -0.00101 0.01356 0.00000 0.34436 31 A15 -0.04261 -0.01005 0.00000 0.34436 32 A16 0.01462 -0.00934 0.00000 0.34440 33 A17 0.04488 0.01084 0.00000 0.34440 34 A18 0.02108 0.00121 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00051 0.34496 36 A20 0.00702 -0.00431 0.00013 0.34507 37 A21 -0.00702 0.00431 0.00000 0.34598 38 A22 -0.01462 0.00934 -0.00230 0.37892 39 A23 -0.04488 -0.01084 0.00000 0.38590 40 A24 -0.02108 -0.00121 0.00000 0.40567 41 A25 0.10978 -0.00887 0.00000 0.42206 42 A26 0.00101 0.01356 -0.00262 0.46292 43 A27 0.04261 -0.01005 0.000001000.00000 44 A28 0.10978 0.00887 0.000001000.00000 45 A29 0.00101 -0.01356 0.000001000.00000 46 A30 0.04261 0.01005 0.000001000.00000 47 D1 0.00552 -0.08950 0.000001000.00000 48 D2 0.00690 -0.08865 0.000001000.00000 49 D3 -0.16522 -0.08366 0.000001000.00000 50 D4 -0.16383 -0.08281 0.000001000.00000 51 D5 -0.05624 -0.09722 0.000001000.00000 52 D6 0.00552 -0.08950 0.000001000.00000 53 D7 -0.16522 -0.08365 0.000001000.00000 54 D8 -0.05485 -0.09637 0.000001000.00000 55 D9 0.00690 -0.08865 0.000001000.00000 56 D10 -0.16383 -0.08281 0.000001000.00000 57 D11 0.00000 0.20371 0.000001000.00000 58 D12 0.00328 0.21096 0.000001000.00000 59 D13 -0.01306 0.20781 0.000001000.00000 60 D14 -0.00328 0.21096 0.000001000.00000 61 D15 0.00000 0.21820 0.000001000.00000 62 D16 -0.01633 0.21505 0.000001000.00000 63 D17 0.01306 0.20781 0.000001000.00000 64 D18 0.01633 0.21505 0.000001000.00000 65 D19 0.00000 0.21190 0.000001000.00000 66 D20 0.05624 -0.09722 0.000001000.00000 67 D21 0.05485 -0.09637 0.000001000.00000 68 D22 -0.00552 -0.08950 0.000001000.00000 69 D23 -0.00690 -0.08865 0.000001000.00000 70 D24 0.16522 -0.08366 0.000001000.00000 71 D25 0.16383 -0.08281 0.000001000.00000 72 D26 -0.00552 -0.08950 0.000001000.00000 73 D27 0.16522 -0.08365 0.000001000.00000 74 D28 -0.00690 -0.08865 0.000001000.00000 75 D29 0.16383 -0.08281 0.000001000.00000 76 D30 -0.05624 -0.09722 0.000001000.00000 77 D31 -0.05485 -0.09637 0.000001000.00000 78 D32 0.00000 0.20371 0.000001000.00000 79 D33 0.00328 0.21096 0.000001000.00000 80 D34 -0.01306 0.20781 0.000001000.00000 81 D35 -0.00328 0.21096 0.000001000.00000 82 D36 0.00000 0.21820 0.000001000.00000 83 D37 -0.01633 0.21505 0.000001000.00000 84 D38 0.01306 0.20781 0.000001000.00000 85 D39 0.01633 0.21505 0.000001000.00000 86 D40 0.00000 0.21190 0.000001000.00000 87 D41 0.05624 -0.09722 0.000001000.00000 88 D42 0.05485 -0.09637 0.000001000.00000 RFO step: Lambda0=5.836382766D-03 Lambda=-9.82205347D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722410 RMS(Int)= 0.00003106 Iteration 2 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61279 -0.00067 0.00000 -0.00136 0.00005 2.61285 R2 2.03017 -0.00020 0.00000 -0.00027 -0.00027 2.02990 R3 2.02940 0.00013 0.00000 0.00022 0.00022 2.02962 R4 2.61279 -0.00067 0.00000 -0.00116 0.00005 2.61285 R5 2.03494 -0.00075 0.00000 -0.00071 -0.00072 2.03423 R6 4.03004 0.00072 0.00000 -0.00054 -0.00203 4.02800 R7 2.03017 -0.00020 0.00000 -0.00027 -0.00027 2.02990 R8 2.02940 0.00013 0.00000 0.00022 0.00022 2.02962 R9 2.61279 -0.00067 0.00000 -0.00136 0.00005 2.61285 R10 2.03017 -0.00020 0.00000 -0.00027 -0.00027 2.02990 R11 2.02940 0.00013 0.00000 0.00022 0.00022 2.02962 R12 2.61279 -0.00067 0.00000 -0.00116 0.00005 2.61285 R13 2.03494 -0.00075 0.00000 -0.00071 -0.00072 2.03423 R14 2.03017 -0.00020 0.00000 -0.00027 -0.00027 2.02990 R15 2.02940 0.00013 0.00000 0.00022 0.00022 2.02962 R16 4.03004 0.00072 0.00000 -0.00054 -0.00203 4.02800 A1 2.07355 -0.00012 0.00000 -0.00066 -0.00091 2.07265 A2 2.08777 0.00018 0.00000 0.00113 0.00143 2.08920 A3 2.00122 -0.00005 0.00000 0.00027 0.00028 2.00150 A4 2.11118 0.00240 0.00000 0.00704 0.00290 2.11408 A5 2.05874 -0.00124 0.00000 -0.00493 -0.00259 2.05614 A6 2.05874 -0.00124 0.00000 -0.00466 -0.00259 2.05614 A7 1.80744 -0.00051 0.00000 -0.00240 -0.00250 1.80494 A8 2.07355 -0.00012 0.00000 -0.00006 -0.00091 2.07265 A9 2.08777 0.00018 0.00000 0.00044 0.00143 2.08920 A10 1.59344 0.00027 0.00000 0.00398 0.00207 1.59552 A11 1.76556 0.00022 0.00000 -0.00243 -0.00104 1.76452 A12 2.00122 -0.00005 0.00000 0.00020 0.00028 2.00150 A13 1.80744 -0.00051 0.00000 -0.00296 -0.00250 1.80494 A14 1.59344 0.00027 0.00000 0.00484 0.00207 1.59552 A15 1.76556 0.00022 0.00000 -0.00306 -0.00104 1.76452 A16 2.07355 -0.00012 0.00000 -0.00066 -0.00091 2.07265 A17 2.08777 0.00018 0.00000 0.00113 0.00143 2.08920 A18 2.00122 -0.00005 0.00000 0.00027 0.00028 2.00150 A19 2.11118 0.00240 0.00000 0.00704 0.00290 2.11408 A20 2.05874 -0.00124 0.00000 -0.00493 -0.00259 2.05614 A21 2.05874 -0.00124 0.00000 -0.00466 -0.00259 2.05614 A22 2.07355 -0.00012 0.00000 -0.00006 -0.00091 2.07265 A23 2.08777 0.00018 0.00000 0.00044 0.00143 2.08920 A24 2.00122 -0.00005 0.00000 0.00020 0.00028 2.00150 A25 1.80744 -0.00051 0.00000 -0.00296 -0.00250 1.80494 A26 1.59344 0.00027 0.00000 0.00484 0.00207 1.59552 A27 1.76556 0.00022 0.00000 -0.00306 -0.00104 1.76452 A28 1.80744 -0.00051 0.00000 -0.00240 -0.00250 1.80494 A29 1.59344 0.00027 0.00000 0.00398 0.00207 1.59552 A30 1.76556 0.00022 0.00000 -0.00243 -0.00104 1.76452 D1 0.59987 0.00026 0.00000 -0.00099 -0.00291 0.59695 D2 -2.89756 -0.00027 0.00000 -0.01003 -0.01059 -2.90815 D3 -3.07646 0.00027 0.00000 0.00061 -0.00120 -3.07766 D4 -0.29070 -0.00026 0.00000 -0.00842 -0.00888 -0.29958 D5 1.13081 -0.00027 0.00000 -0.00142 0.00358 1.13440 D6 -0.59987 -0.00026 0.00000 -0.00469 0.00291 -0.59695 D7 3.07646 -0.00027 0.00000 -0.00593 0.00120 3.07766 D8 -1.65495 0.00026 0.00000 0.00767 0.01126 -1.64369 D9 2.89756 0.00027 0.00000 0.00439 0.01059 2.90815 D10 0.29070 0.00026 0.00000 0.00316 0.00888 0.29958 D11 0.00000 0.00000 0.00000 0.00647 0.00000 0.00000 D12 -2.09584 0.00013 0.00000 0.00624 0.00076 -2.09508 D13 2.17219 0.00009 0.00000 0.00521 0.00013 2.17232 D14 2.09584 -0.00013 0.00000 0.00717 -0.00076 2.09508 D15 0.00000 0.00000 0.00000 0.00693 0.00000 0.00000 D16 -2.01516 -0.00004 0.00000 0.00591 -0.00063 -2.01579 D17 -2.17219 -0.00009 0.00000 0.00799 -0.00013 -2.17232 D18 2.01516 0.00004 0.00000 0.00776 0.00063 2.01579 D19 0.00000 0.00000 0.00000 0.00673 0.00000 0.00000 D20 -1.13081 0.00027 0.00000 -0.00476 -0.00358 -1.13440 D21 1.65495 -0.00026 0.00000 -0.01379 -0.01126 1.64369 D22 0.59987 0.00026 0.00000 -0.00099 -0.00291 0.59695 D23 -2.89756 -0.00027 0.00000 -0.01003 -0.01059 -2.90815 D24 -3.07646 0.00027 0.00000 0.00061 -0.00120 -3.07766 D25 -0.29070 -0.00026 0.00000 -0.00842 -0.00888 -0.29958 D26 -0.59987 -0.00026 0.00000 -0.00469 0.00291 -0.59695 D27 3.07646 -0.00027 0.00000 -0.00593 0.00120 3.07766 D28 2.89756 0.00027 0.00000 0.00439 0.01059 2.90815 D29 0.29070 0.00026 0.00000 0.00316 0.00888 0.29958 D30 -1.13081 0.00027 0.00000 -0.00476 -0.00358 -1.13440 D31 1.65495 -0.00026 0.00000 -0.01379 -0.01126 1.64369 D32 0.00000 0.00000 0.00000 0.00647 0.00000 0.00000 D33 2.09584 -0.00013 0.00000 0.00717 -0.00076 2.09508 D34 -2.17219 -0.00009 0.00000 0.00799 -0.00013 -2.17232 D35 -2.09584 0.00013 0.00000 0.00624 0.00076 -2.09508 D36 0.00000 0.00000 0.00000 0.00693 0.00000 0.00000 D37 2.01516 0.00004 0.00000 0.00776 0.00063 2.01579 D38 2.17219 0.00009 0.00000 0.00521 0.00013 2.17232 D39 -2.01516 -0.00004 0.00000 0.00591 -0.00063 -2.01579 D40 0.00000 0.00000 0.00000 0.00673 0.00000 0.00000 D41 1.13081 -0.00027 0.00000 -0.00142 0.00358 1.13440 D42 -1.65495 0.00026 0.00000 0.00767 0.01126 -1.64369 Item Value Threshold Converged? Maximum Force 0.002401 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.024401 0.001800 NO RMS Displacement 0.005517 0.001200 NO Predicted change in Energy=-3.196220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.842016 -1.313575 1.563305 2 6 0 -8.127040 -0.005419 1.908606 3 6 0 -8.054560 1.012185 0.975346 4 6 0 -9.595114 0.520357 -0.413253 5 6 0 -10.131299 -0.645286 0.102042 6 6 0 -9.382571 -1.805403 0.174706 7 1 0 -7.082263 -1.499883 0.827154 8 1 0 -7.962488 -2.094364 2.290900 9 1 0 -8.721097 0.163196 2.790334 10 1 0 -7.306676 0.955767 0.206358 11 1 0 -8.337599 2.010286 1.253233 12 1 0 -8.885609 0.451687 -1.216833 13 1 0 -10.177035 1.423039 -0.404767 14 1 0 -10.991270 -0.561566 0.744084 15 1 0 -8.661195 -2.003964 -0.596037 16 1 0 -9.801924 -2.681611 0.632901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382659 0.000000 3 C 2.408325 1.382659 0.000000 4 C 3.216122 2.796911 2.131528 0.000000 5 C 2.796911 2.773113 2.796911 1.382659 0.000000 6 C 2.131528 2.796911 3.216122 2.408325 1.382659 7 H 1.074176 2.120029 2.697741 3.454621 3.248499 8 H 1.074029 2.130004 3.374878 4.100570 3.405094 9 H 2.111690 1.076466 2.111690 3.339826 3.141532 10 H 2.697741 2.120029 1.074176 2.410487 3.248499 11 H 3.374878 2.130004 1.074029 2.564841 3.405094 12 H 3.454621 3.248499 2.410487 1.074176 2.120029 13 H 4.100570 3.405094 2.564841 1.074029 2.130004 14 H 3.339826 3.141532 3.339826 2.111690 1.076466 15 H 2.410487 3.248499 3.454621 2.697741 2.120029 16 H 2.564841 3.405094 4.100570 3.374878 2.130004 6 7 8 9 10 6 C 0.000000 7 H 2.410487 0.000000 8 H 2.564841 1.808523 0.000000 9 H 3.339826 3.050522 2.433412 0.000000 10 H 3.454621 2.542827 3.752160 3.050522 0.000000 11 H 4.100570 3.752160 4.250366 2.433412 1.808523 12 H 2.697741 3.352398 4.431559 4.020905 2.184628 13 H 3.374878 4.431559 4.954085 3.730366 2.971662 14 H 2.111690 4.020905 3.730366 3.141035 4.020905 15 H 1.074176 2.184628 2.971662 4.020905 3.352398 16 H 1.074029 2.971662 2.545063 3.730366 4.431559 11 12 13 14 15 11 H 0.000000 12 H 2.971662 0.000000 13 H 2.545063 1.808523 0.000000 14 H 3.730366 3.050522 2.433412 0.000000 15 H 4.431559 2.542827 3.752160 3.050522 0.000000 16 H 4.954085 3.752160 4.250366 2.433412 1.808523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204163 1.065764 0.179784 2 6 0 0.000000 1.386556 -0.419240 3 6 0 1.204163 1.065764 0.179784 4 6 0 1.204163 -1.065764 0.179784 5 6 0 0.000000 -1.386556 -0.419240 6 6 0 -1.204163 -1.065764 0.179784 7 1 0 -1.271414 1.092314 1.251524 8 1 0 -2.125183 1.272532 -0.332571 9 1 0 0.000000 1.570517 -1.479870 10 1 0 1.271414 1.092314 1.251524 11 1 0 2.125183 1.272532 -0.332571 12 1 0 1.271414 -1.092314 1.251524 13 1 0 2.125183 -1.272532 -0.332571 14 1 0 0.000000 -1.570517 -1.479870 15 1 0 -1.271414 -1.092314 1.251524 16 1 0 -2.125183 -1.272532 -0.332571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422437 3.7740325 2.3918127 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0571408889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602742751 A.U. after 9 cycles Convg = 0.1407D-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 -0.000626406 0.000614792 0.001365419 2 6 0.002698423 -0.000068383 -0.001245963 3 6 -0.000570691 0.000005136 0.001519542 4 6 -0.001407106 -0.000261892 0.000765629 5 6 0.001075414 -0.000586535 -0.002708884 6 6 -0.001462821 0.000347763 0.000611506 7 1 0.000136881 0.000054896 0.000151374 8 1 0.000045643 0.000062406 0.000041280 9 1 -0.000246283 -0.000169264 -0.000580521 10 1 0.000137583 0.000047213 0.000153316 11 1 0.000053791 -0.000026750 0.000063819 12 1 -0.000166275 -0.000049795 -0.000120570 13 1 -0.000053581 -0.000061028 -0.000032962 14 1 0.000614133 0.000105427 0.000195027 15 1 -0.000166977 -0.000042112 -0.000122512 16 1 -0.000061728 0.000028127 -0.000055500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708884 RMS 0.000780999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001476791 RMS 0.000417426 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 0.01379 0.01399 0.01784 0.01977 Eigenvalues --- 0.03997 0.04092 0.05256 0.05364 0.06026 Eigenvalues --- 0.06264 0.06430 0.06604 0.06738 0.07151 Eigenvalues --- 0.07849 0.08182 0.08203 0.08281 0.08681 Eigenvalues --- 0.09835 0.09897 0.14974 0.14995 0.15927 Eigenvalues --- 0.16710 0.19199 0.28639 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34504 Eigenvalues --- 0.34533 0.34598 0.37955 0.38571 0.40569 Eigenvalues --- 0.42216 0.461501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00305 0.00000 0.00000 0.00305 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00305 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00305 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00941 0.01093 0.00121 0.00000 A5 A6 A7 A8 A9 1 -0.00438 0.00438 0.00891 0.00941 -0.01093 A10 A11 A12 A13 A14 1 -0.01357 0.01008 -0.00121 -0.00891 0.01357 A15 A16 A17 A18 A19 1 -0.01008 -0.00941 0.01093 0.00121 0.00000 A20 A21 A22 A23 A24 1 -0.00438 0.00438 0.00941 -0.01093 -0.00121 A25 A26 A27 A28 A29 1 -0.00891 0.01357 -0.01008 0.00891 -0.01357 A30 D1 D2 D3 D4 1 0.01008 -0.08966 -0.08879 -0.08375 -0.08287 D5 D6 D7 D8 D9 1 -0.09737 -0.08966 -0.08375 -0.09649 -0.08879 D10 D11 D12 D13 D14 1 -0.08287 0.20349 0.21084 0.20770 0.21084 D15 D16 D17 D18 D19 1 0.21819 0.21505 0.20770 0.21505 0.21192 D20 D21 D22 D23 D24 1 -0.09737 -0.09649 -0.08966 -0.08879 -0.08375 D25 D26 D27 D28 D29 1 -0.08287 -0.08966 -0.08375 -0.08879 -0.08287 D30 D31 D32 D33 D34 1 -0.09737 -0.09649 0.20349 0.21084 0.20770 D35 D36 D37 D38 D39 1 0.21084 0.21819 0.21505 0.20770 0.21505 D40 D41 D42 1 0.21192 -0.09737 -0.09649 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 -0.00305 0.00000 0.00585 2 R2 0.00302 0.00000 0.00022 0.01379 3 R3 0.00412 0.00000 0.00000 0.01399 4 R4 -0.05322 0.00305 0.00010 0.01784 5 R5 0.00000 0.00000 0.00000 0.01977 6 R6 0.58261 0.00000 0.00000 0.03997 7 R7 -0.00302 0.00000 0.00000 0.04092 8 R8 -0.00412 0.00000 0.00000 0.05256 9 R9 -0.05322 -0.00305 0.00000 0.05364 10 R10 -0.00302 0.00000 -0.00055 0.06026 11 R11 -0.00412 0.00000 0.00000 0.06264 12 R12 0.05322 0.00305 0.00000 0.06430 13 R13 0.00000 0.00000 0.00000 0.06604 14 R14 0.00302 0.00000 0.00000 0.06738 15 R15 0.00412 0.00000 0.00011 0.07151 16 R16 -0.58261 0.00000 0.00000 0.07849 17 A1 -0.01459 -0.00941 0.00000 0.08182 18 A2 -0.04464 0.01093 0.00018 0.08203 19 A3 -0.02107 0.00121 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00697 -0.00438 0.00000 0.09835 22 A6 0.00697 0.00438 0.00049 0.09897 23 A7 -0.10976 0.00891 0.00000 0.14974 24 A8 0.01459 0.00941 0.00000 0.14995 25 A9 0.04464 -0.01093 0.00000 0.15927 26 A10 -0.00102 -0.01357 -0.00046 0.16710 27 A11 -0.04259 0.01008 0.00000 0.19199 28 A12 0.02107 -0.00121 0.00230 0.28639 29 A13 -0.10976 -0.00891 0.00000 0.34436 30 A14 -0.00102 0.01357 0.00000 0.34436 31 A15 -0.04259 -0.01008 0.00000 0.34436 32 A16 0.01459 -0.00941 0.00000 0.34440 33 A17 0.04464 0.01093 0.00000 0.34440 34 A18 0.02107 0.00121 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00008 0.34504 36 A20 0.00697 -0.00438 0.00002 0.34533 37 A21 -0.00697 0.00438 0.00000 0.34598 38 A22 -0.01459 0.00941 -0.00133 0.37955 39 A23 -0.04464 -0.01093 0.00000 0.38571 40 A24 -0.02107 -0.00121 0.00000 0.40569 41 A25 0.10976 -0.00891 0.00000 0.42216 42 A26 0.00102 0.01357 -0.00272 0.46150 43 A27 0.04259 -0.01008 0.000001000.00000 44 A28 0.10976 0.00891 0.000001000.00000 45 A29 0.00102 -0.01357 0.000001000.00000 46 A30 0.04259 0.01008 0.000001000.00000 47 D1 0.00550 -0.08966 0.000001000.00000 48 D2 0.00690 -0.08879 0.000001000.00000 49 D3 -0.16531 -0.08375 0.000001000.00000 50 D4 -0.16391 -0.08287 0.000001000.00000 51 D5 -0.05613 -0.09737 0.000001000.00000 52 D6 0.00550 -0.08966 0.000001000.00000 53 D7 -0.16531 -0.08375 0.000001000.00000 54 D8 -0.05473 -0.09649 0.000001000.00000 55 D9 0.00690 -0.08879 0.000001000.00000 56 D10 -0.16391 -0.08287 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00337 0.21084 0.000001000.00000 59 D13 -0.01287 0.20770 0.000001000.00000 60 D14 -0.00337 0.21084 0.000001000.00000 61 D15 0.00000 0.21819 0.000001000.00000 62 D16 -0.01624 0.21505 0.000001000.00000 63 D17 0.01287 0.20770 0.000001000.00000 64 D18 0.01624 0.21505 0.000001000.00000 65 D19 0.00000 0.21192 0.000001000.00000 66 D20 0.05613 -0.09737 0.000001000.00000 67 D21 0.05473 -0.09649 0.000001000.00000 68 D22 -0.00550 -0.08966 0.000001000.00000 69 D23 -0.00690 -0.08879 0.000001000.00000 70 D24 0.16531 -0.08375 0.000001000.00000 71 D25 0.16391 -0.08287 0.000001000.00000 72 D26 -0.00550 -0.08966 0.000001000.00000 73 D27 0.16531 -0.08375 0.000001000.00000 74 D28 -0.00690 -0.08879 0.000001000.00000 75 D29 0.16391 -0.08287 0.000001000.00000 76 D30 -0.05613 -0.09737 0.000001000.00000 77 D31 -0.05473 -0.09649 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00337 0.21084 0.000001000.00000 80 D34 -0.01287 0.20770 0.000001000.00000 81 D35 -0.00337 0.21084 0.000001000.00000 82 D36 0.00000 0.21819 0.000001000.00000 83 D37 -0.01624 0.21505 0.000001000.00000 84 D38 0.01287 0.20770 0.000001000.00000 85 D39 0.01624 0.21505 0.000001000.00000 86 D40 0.00000 0.21192 0.000001000.00000 87 D41 0.05613 -0.09737 0.000001000.00000 88 D42 0.05473 -0.09649 0.000001000.00000 RFO step: Lambda0=5.849047865D-03 Lambda=-5.24129689D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00366379 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61285 -0.00091 0.00000 -0.00189 -0.00129 2.61155 R2 2.02990 -0.00002 0.00000 0.00002 0.00002 2.02992 R3 2.02962 -0.00002 0.00000 -0.00014 -0.00014 2.02948 R4 2.61285 -0.00091 0.00000 -0.00181 -0.00129 2.61155 R5 2.03423 -0.00037 0.00000 0.00004 0.00004 2.03426 R6 4.02800 0.00113 0.00000 0.00817 0.00754 4.03554 R7 2.02990 -0.00002 0.00000 0.00002 0.00002 2.02992 R8 2.02962 -0.00002 0.00000 -0.00014 -0.00014 2.02948 R9 2.61285 -0.00091 0.00000 -0.00189 -0.00129 2.61155 R10 2.02990 -0.00002 0.00000 0.00002 0.00002 2.02992 R11 2.02962 -0.00002 0.00000 -0.00014 -0.00014 2.02948 R12 2.61285 -0.00091 0.00000 -0.00181 -0.00129 2.61155 R13 2.03423 -0.00037 0.00000 0.00004 0.00004 2.03426 R14 2.02990 -0.00002 0.00000 0.00002 0.00002 2.02992 R15 2.02962 -0.00002 0.00000 -0.00014 -0.00014 2.02948 R16 4.02800 0.00113 0.00000 0.00817 0.00754 4.03554 A1 2.07265 -0.00004 0.00000 0.00040 0.00029 2.07294 A2 2.08920 -0.00001 0.00000 0.00008 0.00020 2.08940 A3 2.00150 -0.00001 0.00000 0.00062 0.00062 2.00213 A4 2.11408 0.00148 0.00000 0.00452 0.00278 2.11686 A5 2.05614 -0.00079 0.00000 -0.00291 -0.00193 2.05422 A6 2.05614 -0.00079 0.00000 -0.00280 -0.00193 2.05422 A7 1.80494 -0.00018 0.00000 -0.00162 -0.00166 1.80328 A8 2.07265 -0.00004 0.00000 0.00065 0.00029 2.07294 A9 2.08920 -0.00001 0.00000 -0.00021 0.00020 2.08940 A10 1.59552 0.00007 0.00000 0.00120 0.00040 1.59591 A11 1.76452 0.00023 0.00000 -0.00138 -0.00080 1.76373 A12 2.00150 -0.00001 0.00000 0.00059 0.00062 2.00213 A13 1.80494 -0.00018 0.00000 -0.00185 -0.00166 1.80328 A14 1.59552 0.00007 0.00000 0.00156 0.00040 1.59591 A15 1.76452 0.00023 0.00000 -0.00165 -0.00080 1.76373 A16 2.07265 -0.00004 0.00000 0.00040 0.00029 2.07294 A17 2.08920 -0.00001 0.00000 0.00008 0.00020 2.08940 A18 2.00150 -0.00001 0.00000 0.00062 0.00062 2.00213 A19 2.11408 0.00148 0.00000 0.00452 0.00278 2.11686 A20 2.05614 -0.00079 0.00000 -0.00291 -0.00193 2.05422 A21 2.05614 -0.00079 0.00000 -0.00280 -0.00193 2.05422 A22 2.07265 -0.00004 0.00000 0.00065 0.00029 2.07294 A23 2.08920 -0.00001 0.00000 -0.00021 0.00020 2.08940 A24 2.00150 -0.00001 0.00000 0.00059 0.00062 2.00213 A25 1.80494 -0.00018 0.00000 -0.00185 -0.00166 1.80328 A26 1.59552 0.00007 0.00000 0.00156 0.00040 1.59591 A27 1.76452 0.00023 0.00000 -0.00165 -0.00080 1.76373 A28 1.80494 -0.00018 0.00000 -0.00162 -0.00166 1.80328 A29 1.59552 0.00007 0.00000 0.00120 0.00040 1.59591 A30 1.76452 0.00023 0.00000 -0.00138 -0.00080 1.76373 D1 0.59695 0.00040 0.00000 -0.00154 -0.00234 0.59461 D2 -2.90815 -0.00009 0.00000 -0.00582 -0.00606 -2.91421 D3 -3.07766 0.00028 0.00000 0.00090 0.00015 -3.07751 D4 -0.29958 -0.00021 0.00000 -0.00338 -0.00358 -0.30316 D5 1.13440 -0.00043 0.00000 -0.00018 0.00192 1.13632 D6 -0.59695 -0.00040 0.00000 -0.00085 0.00234 -0.59461 D7 3.07766 -0.00028 0.00000 -0.00314 -0.00015 3.07751 D8 -1.64369 0.00006 0.00000 0.00413 0.00564 -1.63804 D9 2.90815 0.00009 0.00000 0.00345 0.00606 2.91421 D10 0.29958 0.00021 0.00000 0.00117 0.00358 0.30316 D11 0.00000 0.00000 0.00000 0.00271 0.00000 0.00000 D12 -2.09508 0.00005 0.00000 0.00216 -0.00014 -2.09522 D13 2.17232 0.00001 0.00000 0.00136 -0.00078 2.17154 D14 2.09508 -0.00005 0.00000 0.00347 0.00014 2.09522 D15 0.00000 0.00000 0.00000 0.00291 0.00000 0.00000 D16 -2.01579 -0.00003 0.00000 0.00211 -0.00064 -2.01642 D17 -2.17232 -0.00001 0.00000 0.00418 0.00078 -2.17154 D18 2.01579 0.00003 0.00000 0.00363 0.00064 2.01642 D19 0.00000 0.00000 0.00000 0.00283 0.00000 0.00000 D20 -1.13440 0.00043 0.00000 -0.00242 -0.00192 -1.13632 D21 1.64369 -0.00006 0.00000 -0.00670 -0.00564 1.63804 D22 0.59695 0.00040 0.00000 -0.00154 -0.00234 0.59461 D23 -2.90815 -0.00009 0.00000 -0.00582 -0.00606 -2.91421 D24 -3.07766 0.00028 0.00000 0.00090 0.00015 -3.07751 D25 -0.29958 -0.00021 0.00000 -0.00338 -0.00358 -0.30316 D26 -0.59695 -0.00040 0.00000 -0.00085 0.00234 -0.59461 D27 3.07766 -0.00028 0.00000 -0.00314 -0.00015 3.07751 D28 2.90815 0.00009 0.00000 0.00345 0.00606 2.91421 D29 0.29958 0.00021 0.00000 0.00117 0.00358 0.30316 D30 -1.13440 0.00043 0.00000 -0.00242 -0.00192 -1.13632 D31 1.64369 -0.00006 0.00000 -0.00670 -0.00564 1.63804 D32 0.00000 0.00000 0.00000 0.00271 0.00000 0.00000 D33 2.09508 -0.00005 0.00000 0.00347 0.00014 2.09522 D34 -2.17232 -0.00001 0.00000 0.00418 0.00078 -2.17154 D35 -2.09508 0.00005 0.00000 0.00216 -0.00014 -2.09522 D36 0.00000 0.00000 0.00000 0.00291 0.00000 0.00000 D37 2.01579 0.00003 0.00000 0.00363 0.00064 2.01642 D38 2.17232 0.00001 0.00000 0.00136 -0.00078 2.17154 D39 -2.01579 -0.00003 0.00000 0.00211 -0.00064 -2.01642 D40 0.00000 0.00000 0.00000 0.00283 0.00000 0.00000 D41 1.13440 -0.00043 0.00000 -0.00018 0.00192 1.13632 D42 -1.64369 0.00006 0.00000 0.00413 0.00564 -1.63804 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.011208 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-2.279551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.839423 -1.313645 1.563513 2 6 0 -8.125518 -0.005824 1.906453 3 6 0 -8.052028 1.012785 0.975385 4 6 0 -9.595465 0.520037 -0.415812 5 6 0 -10.129204 -0.645509 0.100405 6 6 0 -9.382860 -1.806393 0.172316 7 1 0 -7.079314 -1.500803 0.827927 8 1 0 -7.961590 -2.093758 2.291439 9 1 0 -8.724923 0.161456 2.784833 10 1 0 -7.303964 0.957430 0.206479 11 1 0 -8.336634 2.010170 1.253954 12 1 0 -8.886398 0.452231 -1.219869 13 1 0 -10.177718 1.422397 -0.405531 14 1 0 -10.985339 -0.560191 0.747378 15 1 0 -8.661748 -2.006001 -0.598421 16 1 0 -9.802674 -2.681531 0.631954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381975 0.000000 3 C 2.409019 1.381975 0.000000 4 C 3.219286 2.798248 2.135515 0.000000 5 C 2.798248 2.772321 2.798248 1.381975 0.000000 6 C 2.135515 2.798248 3.219286 2.409019 1.381975 7 H 1.074188 2.119604 2.699266 3.458568 3.250022 8 H 1.073954 2.129450 3.375025 4.102521 3.405379 9 H 2.109894 1.076485 2.109894 3.336249 3.135180 10 H 2.699266 2.119604 1.074188 2.414442 3.250022 11 H 3.375025 2.129450 1.073954 2.567736 3.405379 12 H 3.458568 3.250022 2.414442 1.074188 2.119604 13 H 4.102521 3.405379 2.567736 1.073954 2.129450 14 H 3.336249 3.135180 3.336249 2.109894 1.076485 15 H 2.414442 3.250022 3.458568 2.699266 2.119604 16 H 2.567736 3.405379 4.102521 3.375025 2.129450 6 7 8 9 10 6 C 0.000000 7 H 2.414442 0.000000 8 H 2.567736 1.808832 0.000000 9 H 3.336249 3.049690 2.431482 0.000000 10 H 3.458568 2.545500 3.753569 3.049690 0.000000 11 H 4.102521 3.753569 4.249619 2.431482 1.808832 12 H 2.699266 3.357583 4.434706 4.018490 2.189472 13 H 3.375025 4.434706 4.954615 3.725454 2.974762 14 H 2.109894 4.018490 3.725454 3.127536 4.018490 15 H 1.074188 2.189472 2.974762 4.018490 3.357583 16 H 1.073954 2.974762 2.547343 3.725454 4.434706 11 12 13 14 15 11 H 0.000000 12 H 2.974762 0.000000 13 H 2.547343 1.808832 0.000000 14 H 3.725454 3.049690 2.431482 0.000000 15 H 4.434706 2.545500 3.753569 3.049690 0.000000 16 H 4.954615 3.753569 4.249619 2.431482 1.808832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204510 1.067758 0.179661 2 6 0 0.000000 1.386161 -0.418361 3 6 0 1.204510 1.067758 0.179661 4 6 0 1.204510 -1.067758 0.179661 5 6 0 0.000000 -1.386161 -0.418361 6 6 0 -1.204510 -1.067758 0.179661 7 1 0 -1.272750 1.094736 1.251340 8 1 0 -2.124809 1.273671 -0.334173 9 1 0 0.000000 1.563768 -1.480094 10 1 0 1.272750 1.094736 1.251340 11 1 0 2.124809 1.273671 -0.334173 12 1 0 1.272750 -1.094736 1.251340 13 1 0 2.124809 -1.273671 -0.334173 14 1 0 0.000000 -1.563768 -1.480094 15 1 0 -1.272750 -1.094736 1.251340 16 1 0 -2.124809 -1.273671 -0.334173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409561 3.7697427 2.3893737 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0144022210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602770486 A.U. after 9 cycles Convg = 0.3049D-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 -0.000520962 0.000268696 0.000853146 2 6 0.001933952 0.000015340 -0.000638430 3 6 -0.000503809 0.000081005 0.000900595 4 6 -0.000852554 -0.000030333 0.000586249 5 6 0.000509581 -0.000439395 -0.001922305 6 6 -0.000869706 0.000157358 0.000538800 7 1 0.000121619 -0.000019004 0.000125718 8 1 0.000015680 0.000027060 0.000023394 9 1 -0.000012704 -0.000088267 -0.000344561 10 1 0.000111068 0.000096453 0.000096530 11 1 0.000019040 -0.000009709 0.000032689 12 1 -0.000128038 0.000020118 -0.000118991 13 1 -0.000028396 -0.000024853 -0.000010068 14 1 0.000354474 0.000028956 -0.000013601 15 1 -0.000117487 -0.000095339 -0.000089803 16 1 -0.000031756 0.000011915 -0.000019363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933952 RMS 0.000519718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001044302 RMS 0.000285770 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 --- 0.00585 0.01402 0.01754 0.01980 0.02435 Eigenvalues --- 0.04003 0.04085 0.05260 0.05365 0.05925 Eigenvalues --- 0.06268 0.06427 0.06596 0.06740 0.07179 Eigenvalues --- 0.07852 0.08177 0.08216 0.08274 0.08675 Eigenvalues --- 0.09800 0.09818 0.14962 0.14984 0.15898 Eigenvalues --- 0.16312 0.19202 0.25454 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34504 Eigenvalues --- 0.34530 0.34598 0.37039 0.38572 0.40578 Eigenvalues --- 0.42222 0.446641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00305 0.00000 0.00000 0.00305 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00305 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00305 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00943 0.01095 0.00121 0.00000 A5 A6 A7 A8 A9 1 -0.00441 0.00441 0.00891 0.00943 -0.01095 A10 A11 A12 A13 A14 1 -0.01358 0.01011 -0.00121 -0.00891 0.01358 A15 A16 A17 A18 A19 1 -0.01011 -0.00943 0.01095 0.00121 0.00000 A20 A21 A22 A23 A24 1 -0.00441 0.00441 0.00943 -0.01095 -0.00121 A25 A26 A27 A28 A29 1 -0.00891 0.01358 -0.01011 0.00891 -0.01358 A30 D1 D2 D3 D4 1 0.01011 -0.08961 -0.08872 -0.08369 -0.08280 D5 D6 D7 D8 D9 1 -0.09734 -0.08961 -0.08369 -0.09645 -0.08872 D10 D11 D12 D13 D14 1 -0.08280 0.20346 0.21085 0.20772 0.21085 D15 D16 D17 D18 D19 1 0.21823 0.21511 0.20772 0.21511 0.21199 D20 D21 D22 D23 D24 1 -0.09734 -0.09645 -0.08961 -0.08872 -0.08369 D25 D26 D27 D28 D29 1 -0.08280 -0.08961 -0.08369 -0.08872 -0.08280 D30 D31 D32 D33 D34 1 -0.09734 -0.09645 0.20346 0.21085 0.20772 D35 D36 D37 D38 D39 1 0.21085 0.21823 0.21511 0.20772 0.21511 D40 D41 D42 1 0.21199 -0.09734 -0.09645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 -0.00305 0.00000 0.00585 2 R2 0.00302 0.00000 0.00000 0.01402 3 R3 0.00412 0.00000 0.00012 0.01754 4 R4 -0.05322 0.00305 0.00000 0.01980 5 R5 0.00000 0.00000 0.00047 0.02435 6 R6 0.58263 0.00000 0.00000 0.04003 7 R7 -0.00302 0.00000 0.00000 0.04085 8 R8 -0.00412 0.00000 0.00000 0.05260 9 R9 -0.05322 -0.00305 0.00000 0.05365 10 R10 -0.00302 0.00000 -0.00042 0.05925 11 R11 -0.00412 0.00000 0.00000 0.06268 12 R12 0.05322 0.00305 0.00000 0.06427 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00302 0.00000 0.00000 0.06740 15 R15 0.00412 0.00000 0.00016 0.07179 16 R16 -0.58263 0.00000 0.00000 0.07852 17 A1 -0.01450 -0.00943 0.00000 0.08177 18 A2 -0.04444 0.01095 0.00034 0.08216 19 A3 -0.02100 0.00121 0.00000 0.08274 20 A4 0.00000 0.00000 0.00000 0.08675 21 A5 -0.00693 -0.00441 0.00039 0.09800 22 A6 0.00693 0.00441 0.00000 0.09818 23 A7 -0.10981 0.00891 0.00000 0.14962 24 A8 0.01450 0.00943 0.00000 0.14984 25 A9 0.04444 -0.01095 0.00000 0.15898 26 A10 -0.00091 -0.01358 0.00010 0.16312 27 A11 -0.04265 0.01011 0.00000 0.19202 28 A12 0.02100 -0.00121 0.00204 0.25454 29 A13 -0.10981 -0.00891 0.00000 0.34436 30 A14 -0.00091 0.01358 0.00000 0.34436 31 A15 -0.04265 -0.01011 0.00000 0.34436 32 A16 0.01450 -0.00943 0.00000 0.34440 33 A17 0.04444 0.01095 0.00000 0.34440 34 A18 0.02100 0.00121 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00004 0.34504 36 A20 0.00693 -0.00441 0.00002 0.34530 37 A21 -0.00693 0.00441 0.00000 0.34598 38 A22 -0.01450 0.00943 -0.00103 0.37039 39 A23 -0.04444 -0.01095 0.00000 0.38572 40 A24 -0.02100 -0.00121 0.00000 0.40578 41 A25 0.10981 -0.00891 0.00000 0.42222 42 A26 0.00091 0.01358 -0.00112 0.44664 43 A27 0.04265 -0.01011 0.000001000.00000 44 A28 0.10981 0.00891 0.000001000.00000 45 A29 0.00091 -0.01358 0.000001000.00000 46 A30 0.04265 0.01011 0.000001000.00000 47 D1 0.00556 -0.08961 0.000001000.00000 48 D2 0.00696 -0.08872 0.000001000.00000 49 D3 -0.16535 -0.08369 0.000001000.00000 50 D4 -0.16395 -0.08280 0.000001000.00000 51 D5 -0.05603 -0.09734 0.000001000.00000 52 D6 0.00556 -0.08961 0.000001000.00000 53 D7 -0.16535 -0.08369 0.000001000.00000 54 D8 -0.05463 -0.09645 0.000001000.00000 55 D9 0.00696 -0.08872 0.000001000.00000 56 D10 -0.16395 -0.08280 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 0.00339 0.21085 0.000001000.00000 59 D13 -0.01278 0.20772 0.000001000.00000 60 D14 -0.00339 0.21085 0.000001000.00000 61 D15 0.00000 0.21823 0.000001000.00000 62 D16 -0.01617 0.21511 0.000001000.00000 63 D17 0.01278 0.20772 0.000001000.00000 64 D18 0.01617 0.21511 0.000001000.00000 65 D19 0.00000 0.21199 0.000001000.00000 66 D20 0.05603 -0.09734 0.000001000.00000 67 D21 0.05463 -0.09645 0.000001000.00000 68 D22 -0.00556 -0.08961 0.000001000.00000 69 D23 -0.00696 -0.08872 0.000001000.00000 70 D24 0.16535 -0.08369 0.000001000.00000 71 D25 0.16395 -0.08280 0.000001000.00000 72 D26 -0.00556 -0.08961 0.000001000.00000 73 D27 0.16535 -0.08369 0.000001000.00000 74 D28 -0.00696 -0.08872 0.000001000.00000 75 D29 0.16395 -0.08280 0.000001000.00000 76 D30 -0.05603 -0.09734 0.000001000.00000 77 D31 -0.05463 -0.09645 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 0.00339 0.21085 0.000001000.00000 80 D34 -0.01278 0.20772 0.000001000.00000 81 D35 -0.00339 0.21085 0.000001000.00000 82 D36 0.00000 0.21823 0.000001000.00000 83 D37 -0.01617 0.21511 0.000001000.00000 84 D38 0.01278 0.20772 0.000001000.00000 85 D39 0.01617 0.21511 0.000001000.00000 86 D40 0.00000 0.21199 0.000001000.00000 87 D41 0.05603 -0.09734 0.000001000.00000 88 D42 0.05463 -0.09645 0.000001000.00000 RFO step: Lambda0=5.846379193D-03 Lambda=-3.82865724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333926 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 -0.00040 0.00000 -0.00091 -0.00051 2.61105 R2 2.02992 0.00000 0.00000 0.00005 0.00005 2.02997 R3 2.02948 -0.00001 0.00000 -0.00010 -0.00010 2.02938 R4 2.61155 -0.00040 0.00000 -0.00085 -0.00051 2.61105 R5 2.03426 -0.00029 0.00000 -0.00012 -0.00012 2.03414 R6 4.03554 0.00081 0.00000 0.01216 0.01174 4.04728 R7 2.02992 0.00000 0.00000 0.00005 0.00005 2.02997 R8 2.02948 -0.00001 0.00000 -0.00010 -0.00010 2.02938 R9 2.61155 -0.00040 0.00000 -0.00091 -0.00051 2.61105 R10 2.02992 0.00000 0.00000 0.00005 0.00005 2.02997 R11 2.02948 -0.00001 0.00000 -0.00010 -0.00010 2.02938 R12 2.61155 -0.00040 0.00000 -0.00085 -0.00051 2.61105 R13 2.03426 -0.00029 0.00000 -0.00012 -0.00012 2.03414 R14 2.02992 0.00000 0.00000 0.00005 0.00005 2.02997 R15 2.02948 -0.00001 0.00000 -0.00010 -0.00010 2.02938 R16 4.03554 0.00081 0.00000 0.01216 0.01174 4.04728 A1 2.07294 0.00001 0.00000 0.00123 0.00116 2.07410 A2 2.08940 -0.00003 0.00000 0.00016 0.00024 2.08964 A3 2.00213 -0.00002 0.00000 0.00058 0.00058 2.00270 A4 2.11686 0.00104 0.00000 0.00519 0.00402 2.12088 A5 2.05422 -0.00056 0.00000 -0.00301 -0.00235 2.05187 A6 2.05422 -0.00056 0.00000 -0.00293 -0.00235 2.05187 A7 1.80328 -0.00008 0.00000 -0.00122 -0.00125 1.80203 A8 2.07294 0.00001 0.00000 0.00140 0.00116 2.07410 A9 2.08940 -0.00003 0.00000 -0.00004 0.00024 2.08964 A10 1.59591 -0.00002 0.00000 -0.00155 -0.00208 1.59383 A11 1.76373 0.00019 0.00000 -0.00092 -0.00054 1.76319 A12 2.00213 -0.00002 0.00000 0.00056 0.00058 2.00270 A13 1.80328 -0.00008 0.00000 -0.00138 -0.00125 1.80203 A14 1.59591 -0.00002 0.00000 -0.00131 -0.00208 1.59383 A15 1.76373 0.00019 0.00000 -0.00110 -0.00054 1.76319 A16 2.07294 0.00001 0.00000 0.00123 0.00116 2.07410 A17 2.08940 -0.00003 0.00000 0.00016 0.00024 2.08964 A18 2.00213 -0.00002 0.00000 0.00058 0.00058 2.00270 A19 2.11686 0.00104 0.00000 0.00519 0.00402 2.12088 A20 2.05422 -0.00056 0.00000 -0.00301 -0.00235 2.05187 A21 2.05422 -0.00056 0.00000 -0.00293 -0.00235 2.05187 A22 2.07294 0.00001 0.00000 0.00140 0.00116 2.07410 A23 2.08940 -0.00003 0.00000 -0.00004 0.00024 2.08964 A24 2.00213 -0.00002 0.00000 0.00056 0.00058 2.00270 A25 1.80328 -0.00008 0.00000 -0.00138 -0.00125 1.80203 A26 1.59591 -0.00002 0.00000 -0.00131 -0.00208 1.59383 A27 1.76373 0.00019 0.00000 -0.00110 -0.00054 1.76319 A28 1.80328 -0.00008 0.00000 -0.00122 -0.00125 1.80203 A29 1.59591 -0.00002 0.00000 -0.00155 -0.00208 1.59383 A30 1.76373 0.00019 0.00000 -0.00092 -0.00054 1.76319 D1 0.59461 0.00034 0.00000 -0.00272 -0.00325 0.59136 D2 -2.91421 -0.00002 0.00000 -0.00570 -0.00586 -2.92007 D3 -3.07751 0.00024 0.00000 0.00153 0.00102 -3.07649 D4 -0.30316 -0.00012 0.00000 -0.00146 -0.00159 -0.30474 D5 1.13632 -0.00041 0.00000 -0.00098 0.00041 1.13673 D6 -0.59461 -0.00034 0.00000 0.00112 0.00325 -0.59136 D7 3.07751 -0.00024 0.00000 -0.00301 -0.00102 3.07649 D8 -1.63804 -0.00004 0.00000 0.00201 0.00302 -1.63502 D9 2.91421 0.00002 0.00000 0.00412 0.00586 2.92007 D10 0.30316 0.00012 0.00000 -0.00002 0.00159 0.30474 D11 0.00000 0.00000 0.00000 0.00181 0.00000 0.00000 D12 -2.09522 0.00001 0.00000 0.00113 -0.00040 -2.09562 D13 2.17154 0.00002 0.00000 0.00097 -0.00046 2.17108 D14 2.09522 -0.00001 0.00000 0.00262 0.00040 2.09562 D15 0.00000 0.00000 0.00000 0.00194 0.00000 0.00000 D16 -2.01642 0.00000 0.00000 0.00178 -0.00005 -2.01648 D17 -2.17154 -0.00002 0.00000 0.00272 0.00046 -2.17108 D18 2.01642 0.00000 0.00000 0.00205 0.00005 2.01648 D19 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 D20 -1.13632 0.00041 0.00000 -0.00075 -0.00041 -1.13673 D21 1.63804 0.00004 0.00000 -0.00373 -0.00302 1.63502 D22 0.59461 0.00034 0.00000 -0.00272 -0.00325 0.59136 D23 -2.91421 -0.00002 0.00000 -0.00570 -0.00586 -2.92007 D24 -3.07751 0.00024 0.00000 0.00153 0.00102 -3.07649 D25 -0.30316 -0.00012 0.00000 -0.00146 -0.00159 -0.30474 D26 -0.59461 -0.00034 0.00000 0.00112 0.00325 -0.59136 D27 3.07751 -0.00024 0.00000 -0.00301 -0.00102 3.07649 D28 2.91421 0.00002 0.00000 0.00412 0.00586 2.92007 D29 0.30316 0.00012 0.00000 -0.00002 0.00159 0.30474 D30 -1.13632 0.00041 0.00000 -0.00075 -0.00041 -1.13673 D31 1.63804 0.00004 0.00000 -0.00373 -0.00302 1.63502 D32 0.00000 0.00000 0.00000 0.00181 0.00000 0.00000 D33 2.09522 -0.00001 0.00000 0.00262 0.00040 2.09562 D34 -2.17154 -0.00002 0.00000 0.00272 0.00046 -2.17108 D35 -2.09522 0.00001 0.00000 0.00113 -0.00040 -2.09562 D36 0.00000 0.00000 0.00000 0.00194 0.00000 0.00000 D37 2.01642 0.00000 0.00000 0.00205 0.00005 2.01648 D38 2.17154 0.00002 0.00000 0.00097 -0.00046 2.17108 D39 -2.01642 0.00000 0.00000 0.00178 -0.00005 -2.01648 D40 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 D41 1.13632 -0.00041 0.00000 -0.00098 0.00041 1.13673 D42 -1.63804 -0.00004 0.00000 0.00201 0.00302 -1.63502 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.006731 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-1.741921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.836389 -1.314135 1.565089 2 6 0 -8.122500 -0.005864 1.905205 3 6 0 -8.049193 1.014469 0.976411 4 6 0 -9.597119 0.520287 -0.418833 5 6 0 -10.128150 -0.646175 0.097386 6 6 0 -9.384316 -1.808316 0.169845 7 1 0 -7.077744 -1.503962 0.828641 8 1 0 -7.960433 -2.093128 2.293816 9 1 0 -8.725071 0.160598 2.781493 10 1 0 -7.302988 0.960768 0.205550 11 1 0 -8.335490 2.010943 1.256295 12 1 0 -8.886681 0.455168 -1.221933 13 1 0 -10.180232 1.422002 -0.406487 14 1 0 -10.981900 -0.559904 0.747270 15 1 0 -8.661437 -2.009562 -0.598842 16 1 0 -9.805174 -2.682069 0.631035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381706 0.000000 3 C 2.411270 1.381706 0.000000 4 C 3.225092 2.802229 2.141728 0.000000 5 C 2.802229 2.775038 2.802229 1.381706 0.000000 6 C 2.141728 2.802229 3.225092 2.411270 1.381706 7 H 1.074212 2.120096 2.703340 3.464250 3.252001 8 H 1.073901 2.129309 3.376477 4.106964 3.408369 9 H 2.108134 1.076421 2.108134 3.336455 3.134317 10 H 2.703340 2.120096 1.074212 2.418040 3.252001 11 H 3.376477 2.129309 1.073901 2.572900 3.408369 12 H 3.464250 3.252001 2.418040 1.074212 2.120096 13 H 4.106964 3.408369 2.572900 1.073901 2.129309 14 H 3.336455 3.134317 3.336455 2.108134 1.076421 15 H 2.418040 3.252001 3.464250 2.703340 2.120096 16 H 2.572900 3.408369 4.106964 3.376477 2.129309 6 7 8 9 10 6 C 0.000000 7 H 2.418040 0.000000 8 H 2.572900 1.809142 0.000000 9 H 3.336455 3.049275 2.429358 0.000000 10 H 3.464250 2.552229 3.757576 3.049275 0.000000 11 H 4.106964 3.757576 4.249767 2.429358 1.809142 12 H 2.703340 3.363821 4.439847 4.017500 2.191214 13 H 3.376477 4.439847 4.957347 3.724493 2.977559 14 H 2.108134 4.017500 3.724493 3.122574 4.017500 15 H 1.074212 2.191214 2.977559 4.017500 3.363821 16 H 1.073901 2.977559 2.552404 3.724493 4.439847 11 12 13 14 15 11 H 0.000000 12 H 2.977559 0.000000 13 H 2.552404 1.809142 0.000000 14 H 3.724493 3.049275 2.429358 0.000000 15 H 4.439847 2.552229 3.757576 3.049275 0.000000 16 H 4.957347 3.757576 4.249767 2.429358 1.809142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205635 1.070864 0.179267 2 6 0 0.000000 1.387519 -0.416791 3 6 0 1.205635 1.070864 0.179267 4 6 0 1.205635 -1.070864 0.179267 5 6 0 0.000000 -1.387519 -0.416791 6 6 0 -1.205635 -1.070864 0.179267 7 1 0 -1.276114 1.095607 1.250879 8 1 0 -2.124884 1.276202 -0.336563 9 1 0 0.000000 1.561287 -1.479093 10 1 0 1.276114 1.095607 1.250879 11 1 0 2.124884 1.276202 -0.336563 12 1 0 1.276114 -1.095607 1.250879 13 1 0 2.124884 -1.276202 -0.336563 14 1 0 0.000000 -1.561287 -1.479093 15 1 0 -1.276114 -1.095607 1.250879 16 1 0 -2.124884 -1.276202 -0.336563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359117 3.7589443 2.3826891 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8517986175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602788624 A.U. after 8 cycles Convg = 0.9435D-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 -0.000587415 0.000293798 0.000182488 2 6 0.001104212 -0.000017335 -0.000467736 3 6 -0.000536049 -0.000268279 0.000324583 4 6 -0.000192197 -0.000158503 0.000634518 5 6 0.000396851 -0.000243162 -0.001105325 6 6 -0.000243564 0.000403574 0.000492423 7 1 0.000149160 0.000005517 0.000193379 8 1 -0.000014802 0.000034046 0.000009033 9 1 0.000155994 -0.000003719 -0.000071100 10 1 0.000139444 0.000111836 0.000166501 11 1 -0.000009157 -0.000027721 0.000024648 12 1 -0.000200328 0.000003362 -0.000139757 13 1 -0.000013555 -0.000029125 0.000020684 14 1 0.000061217 -0.000033977 -0.000156529 15 1 -0.000190612 -0.000102956 -0.000112879 16 1 -0.000019199 0.000032642 0.000005069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105325 RMS 0.000323998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447564 RMS 0.000165165 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 0.01405 0.01811 0.01981 0.02828 Eigenvalues --- 0.04008 0.04070 0.05255 0.05365 0.05771 Eigenvalues --- 0.06277 0.06419 0.06585 0.06736 0.06979 Eigenvalues --- 0.07726 0.07851 0.08175 0.08274 0.08679 Eigenvalues --- 0.09668 0.09804 0.14460 0.14958 0.14980 Eigenvalues --- 0.15873 0.19216 0.21265 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34503 Eigenvalues --- 0.34521 0.34598 0.36094 0.38581 0.40595 Eigenvalues --- 0.42229 0.439411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00303 0.00000 0.00000 0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 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 0.00000 -0.00945 0.01093 0.00120 0.00000 A5 A6 A7 A8 A9 1 -0.00441 0.00441 0.00887 0.00945 -0.01093 A10 A11 A12 A13 A14 1 -0.01360 0.01014 -0.00120 -0.00887 0.01360 A15 A16 A17 A18 A19 1 -0.01014 -0.00945 0.01093 0.00120 0.00000 A20 A21 A22 A23 A24 1 -0.00441 0.00441 0.00945 -0.01093 -0.00120 A25 A26 A27 A28 A29 1 -0.00887 0.01360 -0.01014 0.00887 -0.01360 A30 D1 D2 D3 D4 1 0.01014 -0.08948 -0.08859 -0.08359 -0.08270 D5 D6 D7 D8 D9 1 -0.09728 -0.08948 -0.08359 -0.09638 -0.08859 D10 D11 D12 D13 D14 1 -0.08270 0.20350 0.21089 0.20778 0.21089 D15 D16 D17 D18 D19 1 0.21828 0.21517 0.20778 0.21517 0.21205 D20 D21 D22 D23 D24 1 -0.09728 -0.09638 -0.08948 -0.08859 -0.08359 D25 D26 D27 D28 D29 1 -0.08270 -0.08948 -0.08359 -0.08859 -0.08270 D30 D31 D32 D33 D34 1 -0.09728 -0.09638 0.20350 0.21089 0.20778 D35 D36 D37 D38 D39 1 0.21089 0.21828 0.21517 0.20778 0.21517 D40 D41 D42 1 0.21205 -0.09728 -0.09638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 -0.00303 0.00000 0.00584 2 R2 0.00302 0.00000 0.00000 0.01405 3 R3 0.00412 0.00000 -0.00014 0.01811 4 R4 -0.05321 0.00303 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00012 0.02828 6 R6 0.58274 0.00000 0.00000 0.04008 7 R7 -0.00302 0.00000 0.00000 0.04070 8 R8 -0.00412 0.00000 0.00000 0.05255 9 R9 -0.05321 -0.00303 0.00000 0.05365 10 R10 -0.00302 0.00000 -0.00036 0.05771 11 R11 -0.00412 0.00000 0.00000 0.06277 12 R12 0.05321 0.00303 0.00000 0.06419 13 R13 0.00000 0.00000 0.00000 0.06585 14 R14 0.00302 0.00000 0.00000 0.06736 15 R15 0.00412 0.00000 0.00021 0.06979 16 R16 -0.58274 0.00000 0.00024 0.07726 17 A1 -0.01423 -0.00945 0.00000 0.07851 18 A2 -0.04422 0.01093 0.00000 0.08175 19 A3 -0.02081 0.00120 0.00000 0.08274 20 A4 0.00000 0.00000 0.00000 0.08679 21 A5 -0.00685 -0.00441 0.00026 0.09668 22 A6 0.00685 0.00441 0.00000 0.09804 23 A7 -0.10984 0.00887 0.00046 0.14460 24 A8 0.01423 0.00945 0.00000 0.14958 25 A9 0.04422 -0.01093 0.00000 0.14980 26 A10 -0.00067 -0.01360 0.00000 0.15873 27 A11 -0.04276 0.01014 0.00000 0.19216 28 A12 0.02081 -0.00120 0.00095 0.21265 29 A13 -0.10984 -0.00887 0.00000 0.34436 30 A14 -0.00067 0.01360 0.00000 0.34436 31 A15 -0.04276 -0.01014 0.00000 0.34436 32 A16 0.01423 -0.00945 0.00000 0.34440 33 A17 0.04422 0.01093 0.00000 0.34440 34 A18 0.02081 0.00120 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00006 0.34503 36 A20 0.00685 -0.00441 -0.00003 0.34521 37 A21 -0.00685 0.00441 0.00000 0.34598 38 A22 -0.01423 0.00945 -0.00037 0.36094 39 A23 -0.04422 -0.01093 0.00000 0.38581 40 A24 -0.02081 -0.00120 0.00000 0.40595 41 A25 0.10984 -0.00887 0.00000 0.42229 42 A26 0.00067 0.01360 -0.00090 0.43941 43 A27 0.04276 -0.01014 0.000001000.00000 44 A28 0.10984 0.00887 0.000001000.00000 45 A29 0.00067 -0.01360 0.000001000.00000 46 A30 0.04276 0.01014 0.000001000.00000 47 D1 0.00571 -0.08948 0.000001000.00000 48 D2 0.00709 -0.08859 0.000001000.00000 49 D3 -0.16535 -0.08359 0.000001000.00000 50 D4 -0.16397 -0.08270 0.000001000.00000 51 D5 -0.05579 -0.09728 0.000001000.00000 52 D6 0.00571 -0.08948 0.000001000.00000 53 D7 -0.16535 -0.08359 0.000001000.00000 54 D8 -0.05440 -0.09638 0.000001000.00000 55 D9 0.00709 -0.08859 0.000001000.00000 56 D10 -0.16397 -0.08270 0.000001000.00000 57 D11 0.00000 0.20350 0.000001000.00000 58 D12 0.00329 0.21089 0.000001000.00000 59 D13 -0.01283 0.20778 0.000001000.00000 60 D14 -0.00329 0.21089 0.000001000.00000 61 D15 0.00000 0.21828 0.000001000.00000 62 D16 -0.01612 0.21517 0.000001000.00000 63 D17 0.01283 0.20778 0.000001000.00000 64 D18 0.01612 0.21517 0.000001000.00000 65 D19 0.00000 0.21205 0.000001000.00000 66 D20 0.05579 -0.09728 0.000001000.00000 67 D21 0.05440 -0.09638 0.000001000.00000 68 D22 -0.00571 -0.08948 0.000001000.00000 69 D23 -0.00709 -0.08859 0.000001000.00000 70 D24 0.16535 -0.08359 0.000001000.00000 71 D25 0.16397 -0.08270 0.000001000.00000 72 D26 -0.00571 -0.08948 0.000001000.00000 73 D27 0.16535 -0.08359 0.000001000.00000 74 D28 -0.00709 -0.08859 0.000001000.00000 75 D29 0.16397 -0.08270 0.000001000.00000 76 D30 -0.05579 -0.09728 0.000001000.00000 77 D31 -0.05440 -0.09638 0.000001000.00000 78 D32 0.00000 0.20350 0.000001000.00000 79 D33 0.00329 0.21089 0.000001000.00000 80 D34 -0.01283 0.20778 0.000001000.00000 81 D35 -0.00329 0.21089 0.000001000.00000 82 D36 0.00000 0.21828 0.000001000.00000 83 D37 -0.01612 0.21517 0.000001000.00000 84 D38 0.01283 0.20778 0.000001000.00000 85 D39 0.01612 0.21517 0.000001000.00000 86 D40 0.00000 0.21205 0.000001000.00000 87 D41 0.05579 -0.09728 0.000001000.00000 88 D42 0.05440 -0.09638 0.000001000.00000 RFO step: Lambda0=5.839392646D-03 Lambda=-1.38995426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205194 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 -0.00044 0.00000 -0.00078 -0.00050 2.61054 R2 2.02997 -0.00003 0.00000 -0.00005 -0.00005 2.02992 R3 2.02938 -0.00002 0.00000 -0.00002 -0.00002 2.02936 R4 2.61105 -0.00044 0.00000 -0.00074 -0.00050 2.61054 R5 2.03414 -0.00015 0.00000 -0.00003 -0.00003 2.03411 R6 4.04728 0.00028 0.00000 0.00177 0.00148 4.04876 R7 2.02997 -0.00003 0.00000 -0.00005 -0.00005 2.02992 R8 2.02938 -0.00002 0.00000 -0.00002 -0.00002 2.02936 R9 2.61105 -0.00044 0.00000 -0.00078 -0.00050 2.61054 R10 2.02997 -0.00003 0.00000 -0.00005 -0.00005 2.02992 R11 2.02938 -0.00002 0.00000 -0.00002 -0.00002 2.02936 R12 2.61105 -0.00044 0.00000 -0.00074 -0.00050 2.61054 R13 2.03414 -0.00015 0.00000 -0.00003 -0.00003 2.03411 R14 2.02997 -0.00003 0.00000 -0.00005 -0.00005 2.02992 R15 2.02938 -0.00002 0.00000 -0.00002 -0.00002 2.02936 R16 4.04728 0.00028 0.00000 0.00177 0.00148 4.04876 A1 2.07410 -0.00001 0.00000 0.00031 0.00026 2.07436 A2 2.08964 -0.00004 0.00000 -0.00054 -0.00048 2.08917 A3 2.00270 -0.00002 0.00000 -0.00012 -0.00012 2.00259 A4 2.12088 0.00045 0.00000 0.00215 0.00134 2.12222 A5 2.05187 -0.00024 0.00000 -0.00108 -0.00062 2.05125 A6 2.05187 -0.00024 0.00000 -0.00102 -0.00062 2.05125 A7 1.80203 0.00000 0.00000 0.00061 0.00059 1.80262 A8 2.07410 -0.00001 0.00000 0.00043 0.00026 2.07436 A9 2.08964 -0.00004 0.00000 -0.00067 -0.00048 2.08917 A10 1.59383 0.00004 0.00000 0.00012 -0.00025 1.59358 A11 1.76319 0.00010 0.00000 0.00004 0.00031 1.76350 A12 2.00270 -0.00002 0.00000 -0.00013 -0.00012 2.00259 A13 1.80203 0.00000 0.00000 0.00051 0.00059 1.80262 A14 1.59383 0.00004 0.00000 0.00029 -0.00025 1.59358 A15 1.76319 0.00010 0.00000 -0.00008 0.00031 1.76350 A16 2.07410 -0.00001 0.00000 0.00031 0.00026 2.07436 A17 2.08964 -0.00004 0.00000 -0.00054 -0.00048 2.08917 A18 2.00270 -0.00002 0.00000 -0.00012 -0.00012 2.00259 A19 2.12088 0.00045 0.00000 0.00215 0.00134 2.12222 A20 2.05187 -0.00024 0.00000 -0.00108 -0.00062 2.05125 A21 2.05187 -0.00024 0.00000 -0.00102 -0.00062 2.05125 A22 2.07410 -0.00001 0.00000 0.00043 0.00026 2.07436 A23 2.08964 -0.00004 0.00000 -0.00067 -0.00048 2.08917 A24 2.00270 -0.00002 0.00000 -0.00013 -0.00012 2.00259 A25 1.80203 0.00000 0.00000 0.00051 0.00059 1.80262 A26 1.59383 0.00004 0.00000 0.00029 -0.00025 1.59358 A27 1.76319 0.00010 0.00000 -0.00008 0.00031 1.76350 A28 1.80203 0.00000 0.00000 0.00061 0.00059 1.80262 A29 1.59383 0.00004 0.00000 0.00012 -0.00025 1.59358 A30 1.76319 0.00010 0.00000 0.00004 0.00031 1.76350 D1 0.59136 0.00029 0.00000 0.00248 0.00210 0.59347 D2 -2.92007 0.00010 0.00000 0.00240 0.00229 -2.91778 D3 -3.07649 0.00014 0.00000 0.00173 0.00138 -3.07511 D4 -0.30474 -0.00004 0.00000 0.00165 0.00156 -0.30318 D5 1.13673 -0.00025 0.00000 -0.00293 -0.00196 1.13477 D6 -0.59136 -0.00029 0.00000 -0.00358 -0.00210 -0.59347 D7 3.07649 -0.00014 0.00000 -0.00277 -0.00138 3.07511 D8 -1.63502 -0.00006 0.00000 -0.00284 -0.00214 -1.63717 D9 2.92007 -0.00010 0.00000 -0.00349 -0.00229 2.91778 D10 0.30474 0.00004 0.00000 -0.00268 -0.00156 0.30318 D11 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 D12 -2.09562 0.00000 0.00000 0.00077 -0.00030 -2.09592 D13 2.17108 0.00000 0.00000 0.00083 -0.00016 2.17092 D14 2.09562 0.00000 0.00000 0.00184 0.00030 2.09592 D15 0.00000 0.00000 0.00000 0.00135 0.00000 0.00000 D16 -2.01648 0.00000 0.00000 0.00141 0.00014 -2.01634 D17 -2.17108 0.00000 0.00000 0.00173 0.00016 -2.17092 D18 2.01648 0.00000 0.00000 0.00125 -0.00014 2.01634 D19 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 D20 -1.13673 0.00025 0.00000 0.00173 0.00196 -1.13477 D21 1.63502 0.00006 0.00000 0.00165 0.00214 1.63717 D22 0.59136 0.00029 0.00000 0.00248 0.00210 0.59347 D23 -2.92007 0.00010 0.00000 0.00240 0.00229 -2.91778 D24 -3.07649 0.00014 0.00000 0.00173 0.00138 -3.07511 D25 -0.30474 -0.00004 0.00000 0.00165 0.00156 -0.30318 D26 -0.59136 -0.00029 0.00000 -0.00358 -0.00210 -0.59347 D27 3.07649 -0.00014 0.00000 -0.00277 -0.00138 3.07511 D28 2.92007 -0.00010 0.00000 -0.00349 -0.00229 2.91778 D29 0.30474 0.00004 0.00000 -0.00268 -0.00156 0.30318 D30 -1.13673 0.00025 0.00000 0.00173 0.00196 -1.13477 D31 1.63502 0.00006 0.00000 0.00165 0.00214 1.63717 D32 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 D33 2.09562 0.00000 0.00000 0.00184 0.00030 2.09592 D34 -2.17108 0.00000 0.00000 0.00173 0.00016 -2.17092 D35 -2.09562 0.00000 0.00000 0.00077 -0.00030 -2.09592 D36 0.00000 0.00000 0.00000 0.00135 0.00000 0.00000 D37 2.01648 0.00000 0.00000 0.00125 -0.00014 2.01634 D38 2.17108 0.00000 0.00000 0.00083 -0.00016 2.17092 D39 -2.01648 0.00000 0.00000 0.00141 0.00014 -2.01634 D40 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 D41 1.13673 -0.00025 0.00000 -0.00293 -0.00196 1.13477 D42 -1.63502 -0.00006 0.00000 -0.00284 -0.00214 -1.63717 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-6.290352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.835730 -1.314318 1.565025 2 6 0 -8.120334 -0.005838 1.904522 3 6 0 -8.048572 1.014710 0.976240 4 6 0 -9.597066 0.520347 -0.419515 5 6 0 -10.127612 -0.646670 0.095235 6 6 0 -9.384224 -1.808681 0.169270 7 1 0 -7.077231 -1.505577 0.828837 8 1 0 -7.960328 -2.092450 2.294567 9 1 0 -8.721098 0.161074 2.781942 10 1 0 -7.302766 0.962344 0.204939 11 1 0 -8.335304 2.010728 1.257272 12 1 0 -8.886641 0.456686 -1.222707 13 1 0 -10.181088 1.421454 -0.406450 14 1 0 -10.982660 -0.560938 0.743454 15 1 0 -8.661106 -2.011235 -0.598809 16 1 0 -9.806112 -2.681723 0.630845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381440 0.000000 3 C 2.411709 1.381440 0.000000 4 C 3.225942 2.803348 2.142513 0.000000 5 C 2.803348 2.777292 2.803348 1.381440 0.000000 6 C 2.142513 2.803348 3.225942 2.411709 1.381440 7 H 1.074185 2.119994 2.705009 3.465879 3.252801 8 H 1.073892 2.128775 3.376420 4.107537 3.409466 9 H 2.107498 1.076404 2.107498 3.338522 3.138332 10 H 2.705009 2.119994 1.074185 2.418495 3.252801 11 H 3.376420 2.128775 1.073892 2.573887 3.409466 12 H 3.465879 3.252801 2.418495 1.074185 2.119994 13 H 4.107537 3.409466 2.573887 1.073892 2.128775 14 H 3.338522 3.138332 3.338522 2.107498 1.076404 15 H 2.418495 3.252801 3.465879 2.705009 2.119994 16 H 2.573887 3.409466 4.107537 3.376420 2.128775 6 7 8 9 10 6 C 0.000000 7 H 2.418495 0.000000 8 H 2.573887 1.809045 0.000000 9 H 3.338522 3.048712 2.427895 0.000000 10 H 3.465879 2.555533 3.759082 3.048712 0.000000 11 H 4.107537 3.759082 4.248841 2.427895 1.809045 12 H 2.705009 3.366492 4.441550 4.018956 2.191466 13 H 3.376420 4.441550 4.957296 3.726388 2.978139 14 H 2.107498 4.018956 3.726388 3.129121 4.018956 15 H 1.074185 2.191466 2.978139 4.018956 3.366492 16 H 1.073892 2.978139 2.553846 3.726388 4.441550 11 12 13 14 15 11 H 0.000000 12 H 2.978139 0.000000 13 H 2.553846 1.809045 0.000000 14 H 3.726388 3.048712 2.427895 0.000000 15 H 4.441550 2.555533 3.759082 3.048712 0.000000 16 H 4.957296 3.759082 4.248841 2.427895 1.809045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205855 1.071256 0.178912 2 6 0 0.000000 1.388646 -0.415693 3 6 0 1.205855 1.071256 0.178912 4 6 0 1.205855 -1.071256 0.178912 5 6 0 0.000000 -1.388646 -0.415693 6 6 0 -1.205855 -1.071256 0.178912 7 1 0 -1.277766 1.095733 1.250407 8 1 0 -2.124421 1.276923 -0.337985 9 1 0 0.000000 1.564561 -1.477625 10 1 0 1.277766 1.095733 1.250407 11 1 0 2.124421 1.276923 -0.337985 12 1 0 1.277766 -1.095733 1.250407 13 1 0 2.124421 -1.276923 -0.337985 14 1 0 0.000000 -1.564561 -1.477625 15 1 0 -1.277766 -1.095733 1.250407 16 1 0 -2.124421 -1.276923 -0.337985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360387 3.7559564 2.3806792 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8209265993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602796432 A.U. after 8 cycles Convg = 0.3995D-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 -0.000443752 0.000080361 0.000039637 2 6 0.000695335 0.000016727 -0.000185192 3 6 -0.000424849 -0.000126480 0.000091927 4 6 -0.000025379 0.000001053 0.000451995 5 6 0.000137712 -0.000161296 -0.000687812 6 6 -0.000044281 0.000207893 0.000399705 7 1 0.000117915 -0.000007408 0.000124389 8 1 -0.000002941 0.000006484 0.000000278 9 1 0.000073039 -0.000009790 -0.000065128 10 1 0.000109456 0.000085162 0.000100988 11 1 -0.000001802 -0.000005980 0.000003429 12 1 -0.000128398 0.000009227 -0.000113404 13 1 -0.000001154 -0.000005774 0.000004013 14 1 0.000061328 -0.000013529 -0.000075684 15 1 -0.000119938 -0.000083343 -0.000090002 16 1 -0.000002293 0.000006691 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695335 RMS 0.000203776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298612 RMS 0.000091072 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 --- 0.00584 0.01404 0.01598 0.01981 0.02132 Eigenvalues --- 0.04008 0.04068 0.05255 0.05363 0.05654 Eigenvalues --- 0.06279 0.06418 0.06586 0.06736 0.06765 Eigenvalues --- 0.07435 0.07849 0.08177 0.08277 0.08682 Eigenvalues --- 0.09590 0.09808 0.12555 0.14962 0.14984 Eigenvalues --- 0.15880 0.19228 0.19736 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34497 Eigenvalues --- 0.34512 0.34598 0.35689 0.38585 0.40603 Eigenvalues --- 0.42227 0.434151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00302 0.00000 0.00000 0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00943 0.01090 0.00119 0.00000 A5 A6 A7 A8 A9 1 -0.00440 0.00440 0.00883 0.00943 -0.01090 A10 A11 A12 A13 A14 1 -0.01360 0.01014 -0.00119 -0.00883 0.01360 A15 A16 A17 A18 A19 1 -0.01014 -0.00943 0.01090 0.00119 0.00000 A20 A21 A22 A23 A24 1 -0.00440 0.00440 0.00943 -0.01090 -0.00119 A25 A26 A27 A28 A29 1 -0.00883 0.01360 -0.01014 0.00883 -0.01360 A30 D1 D2 D3 D4 1 0.01014 -0.08943 -0.08854 -0.08357 -0.08269 D5 D6 D7 D8 D9 1 -0.09724 -0.08943 -0.08357 -0.09635 -0.08854 D10 D11 D12 D13 D14 1 -0.08269 0.20357 0.21092 0.20781 0.21092 D15 D16 D17 D18 D19 1 0.21828 0.21517 0.20781 0.21517 0.21206 D20 D21 D22 D23 D24 1 -0.09724 -0.09635 -0.08943 -0.08854 -0.08357 D25 D26 D27 D28 D29 1 -0.08269 -0.08943 -0.08357 -0.08854 -0.08269 D30 D31 D32 D33 D34 1 -0.09724 -0.09635 0.20357 0.21092 0.20781 D35 D36 D37 D38 D39 1 0.21092 0.21828 0.21517 0.20781 0.21517 D40 D41 D42 1 0.21206 -0.09724 -0.09635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.00302 0.00000 0.00584 2 R2 0.00302 0.00000 0.00000 0.01404 3 R3 0.00412 0.00000 0.00028 0.01598 4 R4 -0.05319 0.00302 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00022 0.02132 6 R6 0.58281 0.00000 0.00000 0.04008 7 R7 -0.00302 0.00000 0.00000 0.04068 8 R8 -0.00412 0.00000 0.00000 0.05255 9 R9 -0.05319 -0.00302 0.00000 0.05363 10 R10 -0.00302 0.00000 0.00025 0.05654 11 R11 -0.00412 0.00000 0.00000 0.06279 12 R12 0.05319 0.00302 0.00000 0.06418 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 -0.00017 0.06765 16 R16 -0.58281 0.00000 0.00011 0.07435 17 A1 -0.01426 -0.00943 0.00000 0.07849 18 A2 -0.04430 0.01090 0.00000 0.08177 19 A3 -0.02082 0.00119 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00681 -0.00440 0.00016 0.09590 22 A6 0.00681 0.00440 0.00000 0.09808 23 A7 -0.10988 0.00883 0.00027 0.12555 24 A8 0.01426 0.00943 0.00000 0.14962 25 A9 0.04430 -0.01090 0.00000 0.14984 26 A10 -0.00057 -0.01360 0.00000 0.15880 27 A11 -0.04285 0.01014 0.00000 0.19228 28 A12 0.02082 -0.00119 0.00052 0.19736 29 A13 -0.10988 -0.00883 0.00000 0.34436 30 A14 -0.00057 0.01360 0.00000 0.34436 31 A15 -0.04285 -0.01014 0.00000 0.34436 32 A16 0.01426 -0.00943 0.00000 0.34440 33 A17 0.04430 0.01090 0.00000 0.34440 34 A18 0.02082 0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00003 0.34497 36 A20 0.00681 -0.00440 0.00000 0.34512 37 A21 -0.00681 0.00440 0.00000 0.34598 38 A22 -0.01426 0.00943 -0.00020 0.35689 39 A23 -0.04430 -0.01090 0.00000 0.38585 40 A24 -0.02082 -0.00119 0.00000 0.40603 41 A25 0.10988 -0.00883 0.00000 0.42227 42 A26 0.00057 0.01360 -0.00030 0.43415 43 A27 0.04285 -0.01014 0.000001000.00000 44 A28 0.10988 0.00883 0.000001000.00000 45 A29 0.00057 -0.01360 0.000001000.00000 46 A30 0.04285 0.01014 0.000001000.00000 47 D1 0.00576 -0.08943 0.000001000.00000 48 D2 0.00713 -0.08854 0.000001000.00000 49 D3 -0.16529 -0.08357 0.000001000.00000 50 D4 -0.16391 -0.08269 0.000001000.00000 51 D5 -0.05567 -0.09724 0.000001000.00000 52 D6 0.00576 -0.08943 0.000001000.00000 53 D7 -0.16529 -0.08357 0.000001000.00000 54 D8 -0.05430 -0.09635 0.000001000.00000 55 D9 0.00713 -0.08854 0.000001000.00000 56 D10 -0.16391 -0.08269 0.000001000.00000 57 D11 0.00000 0.20357 0.000001000.00000 58 D12 0.00325 0.21092 0.000001000.00000 59 D13 -0.01290 0.20781 0.000001000.00000 60 D14 -0.00325 0.21092 0.000001000.00000 61 D15 0.00000 0.21828 0.000001000.00000 62 D16 -0.01615 0.21517 0.000001000.00000 63 D17 0.01290 0.20781 0.000001000.00000 64 D18 0.01615 0.21517 0.000001000.00000 65 D19 0.00000 0.21206 0.000001000.00000 66 D20 0.05567 -0.09724 0.000001000.00000 67 D21 0.05430 -0.09635 0.000001000.00000 68 D22 -0.00576 -0.08943 0.000001000.00000 69 D23 -0.00713 -0.08854 0.000001000.00000 70 D24 0.16529 -0.08357 0.000001000.00000 71 D25 0.16391 -0.08269 0.000001000.00000 72 D26 -0.00576 -0.08943 0.000001000.00000 73 D27 0.16529 -0.08357 0.000001000.00000 74 D28 -0.00713 -0.08854 0.000001000.00000 75 D29 0.16391 -0.08269 0.000001000.00000 76 D30 -0.05567 -0.09724 0.000001000.00000 77 D31 -0.05430 -0.09635 0.000001000.00000 78 D32 0.00000 0.20357 0.000001000.00000 79 D33 0.00325 0.21092 0.000001000.00000 80 D34 -0.01290 0.20781 0.000001000.00000 81 D35 -0.00325 0.21092 0.000001000.00000 82 D36 0.00000 0.21828 0.000001000.00000 83 D37 -0.01615 0.21517 0.000001000.00000 84 D38 0.01290 0.20781 0.000001000.00000 85 D39 0.01615 0.21517 0.000001000.00000 86 D40 0.00000 0.21206 0.000001000.00000 87 D41 0.05567 -0.09724 0.000001000.00000 88 D42 0.05430 -0.09635 0.000001000.00000 RFO step: Lambda0=5.835191302D-03 Lambda=-1.14160271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219928 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00016 0.00000 0.00016 0.00025 2.61079 R2 2.02992 0.00000 0.00000 0.00013 0.00013 2.03004 R3 2.02936 0.00000 0.00000 0.00007 0.00007 2.02943 R4 2.61054 -0.00016 0.00000 0.00017 0.00025 2.61079 R5 2.03411 -0.00010 0.00000 0.00000 0.00000 2.03410 R6 4.04876 0.00008 0.00000 -0.00364 -0.00373 4.04503 R7 2.02992 0.00000 0.00000 0.00013 0.00013 2.03004 R8 2.02936 0.00000 0.00000 0.00007 0.00007 2.02943 R9 2.61054 -0.00016 0.00000 0.00016 0.00025 2.61079 R10 2.02992 0.00000 0.00000 0.00013 0.00013 2.03004 R11 2.02936 0.00000 0.00000 0.00007 0.00007 2.02943 R12 2.61054 -0.00016 0.00000 0.00017 0.00025 2.61079 R13 2.03411 -0.00010 0.00000 0.00000 0.00000 2.03410 R14 2.02992 0.00000 0.00000 0.00013 0.00013 2.03004 R15 2.02936 0.00000 0.00000 0.00007 0.00007 2.02943 R16 4.04876 0.00008 0.00000 -0.00364 -0.00373 4.04503 A1 2.07436 -0.00001 0.00000 0.00020 0.00019 2.07454 A2 2.08917 -0.00001 0.00000 -0.00092 -0.00090 2.08826 A3 2.00259 -0.00002 0.00000 -0.00081 -0.00081 2.00178 A4 2.12222 0.00030 0.00000 0.00166 0.00141 2.12363 A5 2.05125 -0.00016 0.00000 -0.00125 -0.00111 2.05014 A6 2.05125 -0.00016 0.00000 -0.00124 -0.00111 2.05014 A7 1.80262 -0.00001 0.00000 0.00167 0.00166 1.80428 A8 2.07436 -0.00001 0.00000 0.00024 0.00019 2.07454 A9 2.08917 -0.00001 0.00000 -0.00096 -0.00090 2.08826 A10 1.59358 0.00005 0.00000 0.00120 0.00109 1.59467 A11 1.76350 0.00005 0.00000 0.00018 0.00026 1.76377 A12 2.00259 -0.00002 0.00000 -0.00081 -0.00081 2.00178 A13 1.80262 -0.00001 0.00000 0.00163 0.00166 1.80428 A14 1.59358 0.00005 0.00000 0.00125 0.00109 1.59467 A15 1.76350 0.00005 0.00000 0.00014 0.00026 1.76377 A16 2.07436 -0.00001 0.00000 0.00020 0.00019 2.07454 A17 2.08917 -0.00001 0.00000 -0.00092 -0.00090 2.08826 A18 2.00259 -0.00002 0.00000 -0.00081 -0.00081 2.00178 A19 2.12222 0.00030 0.00000 0.00166 0.00141 2.12363 A20 2.05125 -0.00016 0.00000 -0.00125 -0.00111 2.05014 A21 2.05125 -0.00016 0.00000 -0.00124 -0.00111 2.05014 A22 2.07436 -0.00001 0.00000 0.00024 0.00019 2.07454 A23 2.08917 -0.00001 0.00000 -0.00096 -0.00090 2.08826 A24 2.00259 -0.00002 0.00000 -0.00081 -0.00081 2.00178 A25 1.80262 -0.00001 0.00000 0.00163 0.00166 1.80428 A26 1.59358 0.00005 0.00000 0.00125 0.00109 1.59467 A27 1.76350 0.00005 0.00000 0.00014 0.00026 1.76377 A28 1.80262 -0.00001 0.00000 0.00167 0.00166 1.80428 A29 1.59358 0.00005 0.00000 0.00120 0.00109 1.59467 A30 1.76350 0.00005 0.00000 0.00018 0.00026 1.76377 D1 0.59347 0.00019 0.00000 0.00669 0.00657 0.60004 D2 -2.91778 0.00006 0.00000 0.00389 0.00386 -2.91393 D3 -3.07511 0.00009 0.00000 0.00328 0.00317 -3.07194 D4 -0.30318 -0.00003 0.00000 0.00048 0.00046 -0.30272 D5 1.13477 -0.00014 0.00000 -0.00453 -0.00424 1.13053 D6 -0.59347 -0.00019 0.00000 -0.00702 -0.00657 -0.60004 D7 3.07511 -0.00009 0.00000 -0.00359 -0.00317 3.07194 D8 -1.63717 -0.00002 0.00000 -0.00173 -0.00152 -1.63869 D9 2.91778 -0.00006 0.00000 -0.00422 -0.00386 2.91393 D10 0.30318 0.00003 0.00000 -0.00079 -0.00046 0.30272 D11 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D12 -2.09592 0.00000 0.00000 -0.00045 -0.00078 -2.09670 D13 2.17092 0.00000 0.00000 0.00008 -0.00023 2.17070 D14 2.09592 0.00000 0.00000 0.00124 0.00078 2.09670 D15 0.00000 0.00000 0.00000 0.00041 0.00000 0.00000 D16 -2.01634 0.00000 0.00000 0.00094 0.00055 -2.01579 D17 -2.17092 0.00000 0.00000 0.00070 0.00023 -2.17070 D18 2.01634 0.00000 0.00000 -0.00013 -0.00055 2.01579 D19 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D20 -1.13477 0.00014 0.00000 0.00417 0.00424 -1.13053 D21 1.63717 0.00002 0.00000 0.00137 0.00152 1.63869 D22 0.59347 0.00019 0.00000 0.00669 0.00657 0.60004 D23 -2.91778 0.00006 0.00000 0.00389 0.00386 -2.91393 D24 -3.07511 0.00009 0.00000 0.00328 0.00317 -3.07194 D25 -0.30318 -0.00003 0.00000 0.00048 0.00046 -0.30272 D26 -0.59347 -0.00019 0.00000 -0.00702 -0.00657 -0.60004 D27 3.07511 -0.00009 0.00000 -0.00359 -0.00317 3.07194 D28 2.91778 -0.00006 0.00000 -0.00422 -0.00386 2.91393 D29 0.30318 0.00003 0.00000 -0.00079 -0.00046 0.30272 D30 -1.13477 0.00014 0.00000 0.00417 0.00424 -1.13053 D31 1.63717 0.00002 0.00000 0.00137 0.00152 1.63869 D32 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D33 2.09592 0.00000 0.00000 0.00124 0.00078 2.09670 D34 -2.17092 0.00000 0.00000 0.00070 0.00023 -2.17070 D35 -2.09592 0.00000 0.00000 -0.00045 -0.00078 -2.09670 D36 0.00000 0.00000 0.00000 0.00041 0.00000 0.00000 D37 2.01634 0.00000 0.00000 -0.00013 -0.00055 2.01579 D38 2.17092 0.00000 0.00000 0.00008 -0.00023 2.17070 D39 -2.01634 0.00000 0.00000 0.00094 0.00055 -2.01579 D40 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D41 1.13477 -0.00014 0.00000 -0.00453 -0.00424 1.13053 D42 -1.63717 -0.00002 0.00000 -0.00173 -0.00152 -1.63869 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.007685 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-5.663463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.836340 -1.315124 1.564473 2 6 0 -8.117922 -0.005805 1.903782 3 6 0 -8.049286 1.015043 0.975400 4 6 0 -9.596355 0.521135 -0.419070 5 6 0 -10.127035 -0.647222 0.092842 6 6 0 -9.383409 -1.809032 0.170003 7 1 0 -7.076864 -1.508559 0.829763 8 1 0 -7.961959 -2.092063 2.295162 9 1 0 -8.717031 0.161524 2.782252 10 1 0 -7.302953 0.965424 0.204333 11 1 0 -8.336869 2.010396 1.258049 12 1 0 -8.887090 0.459682 -1.223549 13 1 0 -10.181639 1.421446 -0.404758 14 1 0 -10.983284 -0.561986 0.739536 15 1 0 -8.661001 -2.014300 -0.598119 16 1 0 -9.806729 -2.681013 0.632355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412889 1.381570 0.000000 4 C 3.225515 2.803404 2.140540 0.000000 5 C 2.803404 2.779830 2.803404 1.381570 0.000000 6 C 2.140540 2.803404 3.225515 2.412889 1.381570 7 H 1.074253 2.120280 2.708391 3.468008 3.253997 8 H 1.073928 2.128374 3.376908 4.106959 3.409594 9 H 2.106915 1.076401 2.106915 3.339310 3.142468 10 H 2.708391 2.120280 1.074253 2.417792 3.253997 11 H 3.376908 2.128374 1.073928 2.572339 3.409594 12 H 3.468008 3.253997 2.417792 1.074253 2.120280 13 H 4.106959 3.409594 2.572339 1.073928 2.128374 14 H 3.339310 3.142468 3.339310 2.106915 1.076401 15 H 2.417792 3.253997 3.468008 2.708391 2.120280 16 H 2.572339 3.409594 4.106959 3.376908 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.417792 0.000000 8 H 2.572339 1.808664 0.000000 9 H 3.339310 3.048203 2.426117 0.000000 10 H 3.468008 2.561810 3.762191 3.048203 0.000000 11 H 4.106959 3.762191 4.248097 2.426117 1.808664 12 H 2.708391 3.371495 4.443940 4.020480 2.191828 13 H 3.376908 4.443940 4.955935 3.726864 2.977546 14 H 2.106915 4.020480 3.726864 3.135611 4.020480 15 H 1.074253 2.191828 2.977546 4.020480 3.371495 16 H 1.073928 2.977546 2.552443 3.726864 4.443940 11 12 13 14 15 11 H 0.000000 12 H 2.977546 0.000000 13 H 2.552443 1.808664 0.000000 14 H 3.726864 3.048203 2.426117 0.000000 15 H 4.443940 2.561810 3.762191 3.048203 0.000000 16 H 4.955935 3.762191 4.248097 2.426117 1.808664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206444 1.070270 0.178413 2 6 0 0.000000 1.389915 -0.414086 3 6 0 1.206444 1.070270 0.178413 4 6 0 1.206444 -1.070270 0.178413 5 6 0 0.000000 -1.389915 -0.414086 6 6 0 -1.206444 -1.070270 0.178413 7 1 0 -1.280905 1.095914 1.249775 8 1 0 -2.124048 1.276221 -0.340150 9 1 0 0.000000 1.567806 -1.475686 10 1 0 1.280905 1.095914 1.249775 11 1 0 2.124048 1.276221 -0.340150 12 1 0 1.280905 -1.095914 1.249775 13 1 0 2.124048 -1.276221 -0.340150 14 1 0 0.000000 -1.567806 -1.475686 15 1 0 -1.280905 -1.095914 1.249775 16 1 0 -2.124048 -1.276221 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343353 3.7574728 2.3796432 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8097151824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802219 A.U. after 8 cycles Convg = 0.5292D-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 -0.000111925 0.000114568 0.000000612 2 6 0.000143628 -0.000016364 -0.000116651 3 6 -0.000090679 -0.000117916 0.000059385 4 6 -0.000012537 -0.000092969 0.000129819 5 6 0.000108882 -0.000027457 -0.000147970 6 6 -0.000033783 0.000139515 0.000071046 7 1 0.000007535 0.000018706 0.000029838 8 1 0.000018829 0.000012360 0.000014267 9 1 -0.000010371 -0.000014119 -0.000052100 10 1 0.000009321 -0.000000831 0.000034777 11 1 0.000020028 -0.000000757 0.000017583 12 1 -0.000032888 -0.000014306 -0.000003269 13 1 -0.000017201 -0.000012643 -0.000015973 14 1 0.000054234 0.000006507 0.000006133 15 1 -0.000034673 0.000005231 -0.000008208 16 1 -0.000018400 0.000000475 -0.000019290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147970 RMS 0.000062199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168621 RMS 0.000039137 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 0.01401 0.01673 0.01771 0.01982 Eigenvalues --- 0.04007 0.04072 0.05260 0.05356 0.05843 Eigenvalues --- 0.06275 0.06419 0.06594 0.06739 0.06867 Eigenvalues --- 0.07453 0.07850 0.08183 0.08281 0.08683 Eigenvalues --- 0.09657 0.09821 0.12331 0.14952 0.14975 Eigenvalues --- 0.15904 0.19251 0.19764 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34496 Eigenvalues --- 0.34525 0.34598 0.35658 0.38585 0.40612 Eigenvalues --- 0.42223 0.434621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00301 0.00000 0.00000 0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 -0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00939 0.01087 0.00119 0.00000 A5 A6 A7 A8 A9 1 -0.00443 0.00443 0.00878 0.00939 -0.01087 A10 A11 A12 A13 A14 1 -0.01357 0.01012 -0.00119 -0.00878 0.01357 A15 A16 A17 A18 A19 1 -0.01012 -0.00939 0.01087 0.00119 0.00000 A20 A21 A22 A23 A24 1 -0.00443 0.00443 0.00939 -0.01087 -0.00119 A25 A26 A27 A28 A29 1 -0.00878 0.01357 -0.01012 0.00878 -0.01357 A30 D1 D2 D3 D4 1 0.01012 -0.08943 -0.08853 -0.08362 -0.08273 D5 D6 D7 D8 D9 1 -0.09723 -0.08943 -0.08362 -0.09633 -0.08853 D10 D11 D12 D13 D14 1 -0.08273 0.20363 0.21093 0.20783 0.21093 D15 D16 D17 D18 D19 1 0.21824 0.21514 0.20783 0.21514 0.21204 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08943 -0.08853 -0.08362 D25 D26 D27 D28 D29 1 -0.08273 -0.08943 -0.08362 -0.08853 -0.08273 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20363 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.21093 0.21824 0.21514 0.20783 0.21514 D40 D41 D42 1 0.21204 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.00301 0.00000 0.00583 2 R2 0.00302 0.00000 0.00000 0.01401 3 R3 0.00412 0.00000 -0.00003 0.01673 4 R4 -0.05316 0.00301 0.00005 0.01771 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58294 0.00000 0.00000 0.04007 7 R7 -0.00302 0.00000 0.00000 0.04072 8 R8 -0.00412 0.00000 0.00000 0.05260 9 R9 -0.05316 -0.00301 0.00000 0.05356 10 R10 -0.00302 0.00000 0.00001 0.05843 11 R11 -0.00412 0.00000 0.00000 0.06275 12 R12 0.05316 0.00301 0.00000 0.06419 13 R13 0.00000 0.00000 0.00000 0.06594 14 R14 0.00302 0.00000 0.00000 0.06739 15 R15 0.00412 0.00000 0.00003 0.06867 16 R16 -0.58294 0.00000 -0.00001 0.07453 17 A1 -0.01449 -0.00939 0.00000 0.07850 18 A2 -0.04448 0.01087 0.00000 0.08183 19 A3 -0.02093 0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08683 21 A5 -0.00673 -0.00443 0.00002 0.09657 22 A6 0.00673 0.00443 0.00000 0.09821 23 A7 -0.10991 0.00878 0.00006 0.12331 24 A8 0.01449 0.00939 0.00000 0.14952 25 A9 0.04448 -0.01087 0.00000 0.14975 26 A10 -0.00042 -0.01357 0.00000 0.15904 27 A11 -0.04302 0.01012 0.00000 0.19251 28 A12 0.02093 -0.00119 0.00012 0.19764 29 A13 -0.10991 -0.00878 0.00000 0.34436 30 A14 -0.00042 0.01357 0.00000 0.34436 31 A15 -0.04302 -0.01012 0.00000 0.34436 32 A16 0.01449 -0.00939 0.00000 0.34440 33 A17 0.04448 0.01087 0.00000 0.34440 34 A18 0.02093 0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00002 0.34496 36 A20 0.00673 -0.00443 -0.00003 0.34525 37 A21 -0.00673 0.00443 0.00000 0.34598 38 A22 -0.01449 0.00939 -0.00008 0.35658 39 A23 -0.04448 -0.01087 0.00000 0.38585 40 A24 -0.02093 -0.00119 0.00000 0.40612 41 A25 0.10991 -0.00878 0.00000 0.42223 42 A26 0.00042 0.01357 -0.00032 0.43462 43 A27 0.04302 -0.01012 0.000001000.00000 44 A28 0.10991 0.00878 0.000001000.00000 45 A29 0.00042 -0.01357 0.000001000.00000 46 A30 0.04302 0.01012 0.000001000.00000 47 D1 0.00581 -0.08943 0.000001000.00000 48 D2 0.00717 -0.08853 0.000001000.00000 49 D3 -0.16515 -0.08362 0.000001000.00000 50 D4 -0.16379 -0.08273 0.000001000.00000 51 D5 -0.05548 -0.09723 0.000001000.00000 52 D6 0.00581 -0.08943 0.000001000.00000 53 D7 -0.16515 -0.08362 0.000001000.00000 54 D8 -0.05412 -0.09633 0.000001000.00000 55 D9 0.00717 -0.08853 0.000001000.00000 56 D10 -0.16379 -0.08273 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 0.00324 0.21093 0.000001000.00000 59 D13 -0.01299 0.20783 0.000001000.00000 60 D14 -0.00324 0.21093 0.000001000.00000 61 D15 0.00000 0.21824 0.000001000.00000 62 D16 -0.01623 0.21514 0.000001000.00000 63 D17 0.01299 0.20783 0.000001000.00000 64 D18 0.01623 0.21514 0.000001000.00000 65 D19 0.00000 0.21204 0.000001000.00000 66 D20 0.05548 -0.09723 0.000001000.00000 67 D21 0.05412 -0.09633 0.000001000.00000 68 D22 -0.00581 -0.08943 0.000001000.00000 69 D23 -0.00717 -0.08853 0.000001000.00000 70 D24 0.16515 -0.08362 0.000001000.00000 71 D25 0.16379 -0.08273 0.000001000.00000 72 D26 -0.00581 -0.08943 0.000001000.00000 73 D27 0.16515 -0.08362 0.000001000.00000 74 D28 -0.00717 -0.08853 0.000001000.00000 75 D29 0.16379 -0.08273 0.000001000.00000 76 D30 -0.05548 -0.09723 0.000001000.00000 77 D31 -0.05412 -0.09633 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 0.00324 0.21093 0.000001000.00000 80 D34 -0.01299 0.20783 0.000001000.00000 81 D35 -0.00324 0.21093 0.000001000.00000 82 D36 0.00000 0.21824 0.000001000.00000 83 D37 -0.01623 0.21514 0.000001000.00000 84 D38 0.01299 0.20783 0.000001000.00000 85 D39 0.01623 0.21514 0.000001000.00000 86 D40 0.00000 0.21204 0.000001000.00000 87 D41 0.05548 -0.09723 0.000001000.00000 88 D42 0.05412 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833238052D-03 Lambda=-5.67355493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031747 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00017 0.00000 -0.00035 -0.00034 2.61044 R2 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R3 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.61079 -0.00017 0.00000 -0.00035 -0.00034 2.61044 R5 2.03410 -0.00004 0.00000 -0.00006 -0.00006 2.03404 R6 4.04503 -0.00001 0.00000 -0.00096 -0.00096 4.04407 R7 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R8 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R9 2.61079 -0.00017 0.00000 -0.00035 -0.00034 2.61044 R10 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R11 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R12 2.61079 -0.00017 0.00000 -0.00035 -0.00034 2.61044 R13 2.03410 -0.00004 0.00000 -0.00006 -0.00006 2.03404 R14 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R15 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R16 4.04503 -0.00001 0.00000 -0.00096 -0.00096 4.04407 A1 2.07454 -0.00001 0.00000 -0.00012 -0.00012 2.07442 A2 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08811 A3 2.00178 0.00000 0.00000 -0.00006 -0.00006 2.00172 A4 2.12363 0.00004 0.00000 0.00015 0.00014 2.12377 A5 2.05014 -0.00002 0.00000 -0.00023 -0.00022 2.04992 A6 2.05014 -0.00002 0.00000 -0.00023 -0.00022 2.04992 A7 1.80428 -0.00001 0.00000 0.00012 0.00012 1.80439 A8 2.07454 -0.00001 0.00000 -0.00012 -0.00012 2.07442 A9 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08811 A10 1.59467 0.00002 0.00000 0.00048 0.00048 1.59515 A11 1.76377 0.00002 0.00000 0.00010 0.00010 1.76387 A12 2.00178 0.00000 0.00000 -0.00006 -0.00006 2.00172 A13 1.80428 -0.00001 0.00000 0.00012 0.00012 1.80439 A14 1.59467 0.00002 0.00000 0.00048 0.00048 1.59515 A15 1.76377 0.00002 0.00000 0.00010 0.00010 1.76387 A16 2.07454 -0.00001 0.00000 -0.00012 -0.00012 2.07442 A17 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08811 A18 2.00178 0.00000 0.00000 -0.00006 -0.00006 2.00172 A19 2.12363 0.00004 0.00000 0.00015 0.00014 2.12377 A20 2.05014 -0.00002 0.00000 -0.00023 -0.00022 2.04992 A21 2.05014 -0.00002 0.00000 -0.00023 -0.00022 2.04992 A22 2.07454 -0.00001 0.00000 -0.00012 -0.00012 2.07442 A23 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08811 A24 2.00178 0.00000 0.00000 -0.00006 -0.00006 2.00172 A25 1.80428 -0.00001 0.00000 0.00012 0.00012 1.80439 A26 1.59467 0.00002 0.00000 0.00048 0.00048 1.59515 A27 1.76377 0.00002 0.00000 0.00010 0.00010 1.76387 A28 1.80428 -0.00001 0.00000 0.00012 0.00012 1.80439 A29 1.59467 0.00002 0.00000 0.00048 0.00048 1.59515 A30 1.76377 0.00002 0.00000 0.00010 0.00010 1.76387 D1 0.60004 0.00003 0.00000 0.00092 0.00092 0.60096 D2 -2.91393 0.00001 0.00000 -0.00007 -0.00007 -2.91400 D3 -3.07194 -0.00001 0.00000 0.00019 0.00019 -3.07175 D4 -0.30272 -0.00003 0.00000 -0.00080 -0.00080 -0.30352 D5 1.13053 -0.00001 0.00000 -0.00033 -0.00032 1.13021 D6 -0.60004 -0.00003 0.00000 -0.00094 -0.00092 -0.60096 D7 3.07194 0.00001 0.00000 -0.00020 -0.00019 3.07175 D8 -1.63869 0.00001 0.00000 0.00066 0.00067 -1.63802 D9 2.91393 -0.00001 0.00000 0.00005 0.00007 2.91400 D10 0.30272 0.00003 0.00000 0.00079 0.00080 0.30352 D11 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D12 -2.09670 0.00001 0.00000 -0.00001 -0.00003 -2.09672 D13 2.17070 0.00000 0.00000 -0.00007 -0.00008 2.17062 D14 2.09670 -0.00001 0.00000 0.00005 0.00003 2.09672 D15 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D16 -2.01579 -0.00001 0.00000 -0.00004 -0.00006 -2.01585 D17 -2.17070 0.00000 0.00000 0.00010 0.00008 -2.17062 D18 2.01579 0.00001 0.00000 0.00007 0.00006 2.01585 D19 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D20 -1.13053 0.00001 0.00000 0.00032 0.00032 -1.13021 D21 1.63869 -0.00001 0.00000 -0.00067 -0.00067 1.63802 D22 0.60004 0.00003 0.00000 0.00092 0.00092 0.60096 D23 -2.91393 0.00001 0.00000 -0.00007 -0.00007 -2.91400 D24 -3.07194 -0.00001 0.00000 0.00019 0.00019 -3.07175 D25 -0.30272 -0.00003 0.00000 -0.00080 -0.00080 -0.30352 D26 -0.60004 -0.00003 0.00000 -0.00094 -0.00092 -0.60096 D27 3.07194 0.00001 0.00000 -0.00020 -0.00019 3.07175 D28 2.91393 -0.00001 0.00000 0.00005 0.00007 2.91400 D29 0.30272 0.00003 0.00000 0.00079 0.00080 0.30352 D30 -1.13053 0.00001 0.00000 0.00032 0.00032 -1.13021 D31 1.63869 -0.00001 0.00000 -0.00067 -0.00067 1.63802 D32 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D33 2.09670 -0.00001 0.00000 0.00005 0.00003 2.09672 D34 -2.17070 0.00000 0.00000 0.00010 0.00008 -2.17062 D35 -2.09670 0.00001 0.00000 -0.00001 -0.00003 -2.09672 D36 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D37 2.01579 0.00001 0.00000 0.00007 0.00006 2.01585 D38 2.17070 0.00000 0.00000 -0.00007 -0.00008 2.17062 D39 -2.01579 -0.00001 0.00000 -0.00004 -0.00006 -2.01585 D40 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D41 1.13053 -0.00001 0.00000 -0.00033 -0.00032 1.13021 D42 -1.63869 0.00001 0.00000 0.00066 0.00067 -1.63802 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.835874D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3335 1.5041 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 1.5041 1.3335 -DE/DX = -0.0002 ! ! R5 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1405 1.5481 3.3617 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3816 1.5041 1.3335 -DE/DX = -0.0002 ! ! R10 R(4,12) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 1.3335 1.5041 -DE/DX = -0.0002 ! ! R13 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1405 3.3617 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8625 121.6489 113.0471 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6486 121.8683 112.9161 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6935 116.4823 106.6476 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6751 125.289 125.289 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4644 118.9706 115.7358 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4644 115.7358 118.9706 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3774 100.0 61.0419 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8625 113.0471 121.6489 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6486 112.9161 121.8683 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.3679 112.9178 111.9509 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.0563 111.4178 98.0353 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6935 106.6476 116.4823 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3774 100.0 61.0419 -DE/DX = 0.0 ! ! A14 A(3,4,12) 91.3679 112.9178 111.9509 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.0563 111.4178 98.0353 -DE/DX = 0.0 ! ! A16 A(5,4,12) 118.8625 113.0471 121.6489 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6486 112.9161 121.8683 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6935 106.6476 116.4823 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6751 125.289 125.289 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4644 115.7358 118.9706 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4644 118.9706 115.7358 -DE/DX = 0.0 ! ! A22 A(5,6,15) 118.8625 121.6489 113.0471 -DE/DX = 0.0 ! ! A23 A(5,6,16) 119.6486 121.8683 112.9161 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6935 116.4823 106.6476 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3774 61.0419 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3679 111.9509 112.9178 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0563 98.0353 111.4178 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3774 61.0419 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,15) 91.3679 111.9509 112.9178 -DE/DX = 0.0 ! ! A30 A(1,6,16) 101.0563 98.0353 111.4178 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 34.3797 0.7128 1.7902 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -166.9557 179.8969 -179.0021 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -176.0092 -179.5712 122.9795 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -17.3445 -0.3871 -57.8129 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7748 118.5235 98.5399 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -34.3797 -1.7902 -0.7128 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 176.0092 -122.9795 179.5712 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -93.8899 -60.6842 -80.6442 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 166.9557 179.0021 -179.8969 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 17.3445 57.8129 0.3871 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -120.1319 -120.4073 -115.0585 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 124.3719 119.5962 122.0918 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 120.1319 120.4073 115.0585 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -115.4963 -119.9965 -122.8497 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -124.3719 -119.5962 -122.0918 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 115.4963 119.9965 122.8497 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7748 -118.5235 -98.5399 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 93.8899 60.6842 80.6442 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 34.3797 1.7902 0.7128 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -166.9557 -179.0021 179.8969 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -176.0092 122.9795 -179.5712 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -17.3445 -57.8129 -0.3871 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -34.3797 -0.7128 -1.7902 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 176.0092 179.5712 -122.9795 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 166.9557 -179.8969 179.0021 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 17.3445 0.3871 57.8129 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7748 -98.5399 -118.5235 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) 93.8899 80.6442 60.6842 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) 120.1319 115.0585 120.4073 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) -124.3719 -122.0918 -119.5962 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -120.1319 -115.0585 -120.4073 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) 115.4963 122.8497 119.9965 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) 124.3719 122.0918 119.5962 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) -115.4963 -122.8497 -119.9965 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7748 98.5399 118.5235 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) -93.8899 -80.6442 -60.6842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.836340 -1.315124 1.564473 2 6 0 -8.117922 -0.005805 1.903782 3 6 0 -8.049286 1.015043 0.975400 4 6 0 -9.596355 0.521135 -0.419070 5 6 0 -10.127035 -0.647222 0.092842 6 6 0 -9.383409 -1.809032 0.170003 7 1 0 -7.076864 -1.508559 0.829763 8 1 0 -7.961959 -2.092063 2.295162 9 1 0 -8.717031 0.161524 2.782252 10 1 0 -7.302953 0.965424 0.204333 11 1 0 -8.336869 2.010396 1.258049 12 1 0 -8.887090 0.459682 -1.223549 13 1 0 -10.181639 1.421446 -0.404758 14 1 0 -10.983284 -0.561986 0.739536 15 1 0 -8.661001 -2.014300 -0.598119 16 1 0 -9.806729 -2.681013 0.632355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412889 1.381570 0.000000 4 C 3.225515 2.803404 2.140540 0.000000 5 C 2.803404 2.779830 2.803404 1.381570 0.000000 6 C 2.140540 2.803404 3.225515 2.412889 1.381570 7 H 1.074253 2.120280 2.708391 3.468008 3.253997 8 H 1.073928 2.128374 3.376908 4.106959 3.409594 9 H 2.106915 1.076401 2.106915 3.339310 3.142468 10 H 2.708391 2.120280 1.074253 2.417792 3.253997 11 H 3.376908 2.128374 1.073928 2.572339 3.409594 12 H 3.468008 3.253997 2.417792 1.074253 2.120280 13 H 4.106959 3.409594 2.572339 1.073928 2.128374 14 H 3.339310 3.142468 3.339310 2.106915 1.076401 15 H 2.417792 3.253997 3.468008 2.708391 2.120280 16 H 2.572339 3.409594 4.106959 3.376908 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.417792 0.000000 8 H 2.572339 1.808664 0.000000 9 H 3.339310 3.048203 2.426117 0.000000 10 H 3.468008 2.561810 3.762191 3.048203 0.000000 11 H 4.106959 3.762191 4.248097 2.426117 1.808664 12 H 2.708391 3.371495 4.443940 4.020480 2.191828 13 H 3.376908 4.443940 4.955935 3.726864 2.977546 14 H 2.106915 4.020480 3.726864 3.135611 4.020480 15 H 1.074253 2.191828 2.977546 4.020480 3.371495 16 H 1.073928 2.977546 2.552443 3.726864 4.443940 11 12 13 14 15 11 H 0.000000 12 H 2.977546 0.000000 13 H 2.552443 1.808664 0.000000 14 H 3.726864 3.048203 2.426117 0.000000 15 H 4.443940 2.561810 3.762191 3.048203 0.000000 16 H 4.955935 3.762191 4.248097 2.426117 1.808664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206444 1.070270 0.178413 2 6 0 0.000000 1.389915 -0.414086 3 6 0 1.206444 1.070270 0.178413 4 6 0 1.206444 -1.070270 0.178413 5 6 0 0.000000 -1.389915 -0.414086 6 6 0 -1.206444 -1.070270 0.178413 7 1 0 -1.280905 1.095914 1.249775 8 1 0 -2.124048 1.276221 -0.340150 9 1 0 0.000000 1.567806 -1.475686 10 1 0 1.280905 1.095914 1.249775 11 1 0 2.124048 1.276221 -0.340150 12 1 0 1.280905 -1.095914 1.249775 13 1 0 2.124048 -1.276221 -0.340150 14 1 0 0.000000 -1.567806 -1.475686 15 1 0 -1.280905 -1.095914 1.249775 16 1 0 -2.124048 -1.276221 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343353 3.7574728 2.3796432 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15184 Alpha occ. eigenvalues -- -11.15094 -1.09229 -1.03904 -0.94461 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66469 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52288 -0.50445 -0.48513 Alpha occ. eigenvalues -- -0.47668 -0.31332 -0.29216 Alpha virt. eigenvalues -- 0.14570 0.17052 0.26439 0.28739 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35700 0.37640 0.38683 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43024 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59310 0.63296 0.84103 0.87181 0.96812 Alpha virt. eigenvalues -- 0.96904 0.98632 1.00482 1.01018 1.07028 Alpha virt. eigenvalues -- 1.08295 1.09456 1.12971 1.16182 1.18647 Alpha virt. eigenvalues -- 1.25683 1.25800 1.31731 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36840 1.37297 1.37377 1.40835 1.41333 Alpha virt. eigenvalues -- 1.43862 1.46708 1.47399 1.61226 1.78572 Alpha virt. eigenvalues -- 1.84859 1.86623 1.97370 2.11071 2.63434 Alpha virt. eigenvalues -- 2.69551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341910 0.439255 -0.105782 -0.019998 -0.032944 0.081165 2 C 0.439255 5.281813 0.439255 -0.032944 -0.085942 -0.032944 3 C -0.105782 0.439255 5.341910 0.081165 -0.032944 -0.019998 4 C -0.019998 -0.032944 0.081165 5.341910 0.439255 -0.105782 5 C -0.032944 -0.085942 -0.032944 0.439255 5.281813 0.439255 6 C 0.081165 -0.032944 -0.019998 -0.105782 0.439255 5.341910 7 H 0.395198 -0.054283 0.000914 0.000332 -0.000075 -0.016274 8 H 0.392442 -0.044213 0.003243 0.000120 0.000417 -0.009479 9 H -0.043416 0.407733 -0.043416 0.000472 -0.000294 0.000472 10 H 0.000914 -0.054283 0.395198 -0.016274 -0.000075 0.000332 11 H 0.003243 -0.044213 0.392442 -0.009479 0.000417 0.000120 12 H 0.000332 -0.000075 -0.016274 0.395198 -0.054283 0.000914 13 H 0.000120 0.000417 -0.009479 0.392442 -0.044213 0.003243 14 H 0.000472 -0.000294 0.000472 -0.043416 0.407733 -0.043416 15 H -0.016274 -0.000075 0.000332 0.000914 -0.054283 0.395198 16 H -0.009479 0.000417 0.000120 0.003243 -0.044213 0.392442 7 8 9 10 11 12 1 C 0.395198 0.392442 -0.043416 0.000914 0.003243 0.000332 2 C -0.054283 -0.044213 0.407733 -0.054283 -0.044213 -0.000075 3 C 0.000914 0.003243 -0.043416 0.395198 0.392442 -0.016274 4 C 0.000332 0.000120 0.000472 -0.016274 -0.009479 0.395198 5 C -0.000075 0.000417 -0.000294 -0.000075 0.000417 -0.054283 6 C -0.016274 -0.009479 0.000472 0.000332 0.000120 0.000914 7 H 0.477389 -0.023480 0.002369 0.001742 -0.000029 -0.000069 8 H -0.023480 0.468321 -0.002362 -0.000029 -0.000058 -0.000004 9 H 0.002369 -0.002362 0.469616 0.002369 -0.002362 -0.000006 10 H 0.001742 -0.000029 0.002369 0.477389 -0.023480 -0.001574 11 H -0.000029 -0.000058 -0.002362 -0.023480 0.468321 0.000226 12 H -0.000069 -0.000004 -0.000006 -0.001574 0.000226 0.477389 13 H -0.000004 -0.000001 -0.000007 0.000226 -0.000080 -0.023480 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 0.002369 15 H -0.001574 0.000226 -0.000006 -0.000069 -0.000004 0.001742 16 H 0.000226 -0.000080 -0.000007 -0.000004 -0.000001 -0.000029 13 14 15 16 1 C 0.000120 0.000472 -0.016274 -0.009479 2 C 0.000417 -0.000294 -0.000075 0.000417 3 C -0.009479 0.000472 0.000332 0.000120 4 C 0.392442 -0.043416 0.000914 0.003243 5 C -0.044213 0.407733 -0.054283 -0.044213 6 C 0.003243 -0.043416 0.395198 0.392442 7 H -0.000004 -0.000006 -0.001574 0.000226 8 H -0.000001 -0.000007 0.000226 -0.000080 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H 0.000226 -0.000006 -0.000069 -0.000004 11 H -0.000080 -0.000007 -0.000004 -0.000001 12 H -0.023480 0.002369 0.001742 -0.000029 13 H 0.468321 -0.002362 -0.000029 -0.000058 14 H -0.002362 0.469616 0.002369 -0.002362 15 H -0.000029 0.002369 0.477389 -0.023480 16 H -0.000058 -0.002362 -0.023480 0.468321 Mulliken atomic charges: 1 1 C -0.427158 2 C -0.219623 3 C -0.427158 4 C -0.427158 5 C -0.219623 6 C -0.427158 7 H 0.217624 8 H 0.214944 9 H 0.208803 10 H 0.217624 11 H 0.214944 12 H 0.217624 13 H 0.214944 14 H 0.208803 15 H 0.217624 16 H 0.214944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005410 2 C -0.010821 3 C 0.005410 4 C 0.005410 5 C -0.010821 6 C 0.005410 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): = 587.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7142 YY= -44.8242 ZZ= -36.1415 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1791 YY= -5.9309 ZZ= 2.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4198 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2594 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7826 YYYY= -435.3112 ZZZZ= -89.1469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.5080 XXZZ= -68.2387 YYZZ= -76.0115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288097151824D+02 E-N=-9.959634562475D+02 KE= 2.312114159146D+02 Symmetry A1 KE= 7.439018298196D+01 Symmetry A2 KE= 3.974644252263D+01 Symmetry B1 KE= 4.104547551564D+01 Symmetry B2 KE= 7.602931489441D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|05-Nov-2010|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-7.8363401894, -1.3151238999,1.5644731745|C,-8.1179220319,-0.0058049901,1.9037822734| C,-8.0492864363,1.0150430721,0.975400135|C,-9.596354908,0.5211354638,- 0.4190700172|C,-10.1270349917,-0.6472220927,0.0928423531|C,-9.38340866 11,-1.8090315081,0.1700030223|H,-7.076863737,-1.508558605,0.8297632598 |H,-7.9619591444,-2.0920628298,2.2951623928|H,-8.7170313349,0.16152413 ,2.7822520591|H,-7.3029528166,0.9654239781,0.2043332123|H,-8.336869247 3,2.0103956628,1.2580488628|H,-8.8870896178,0.459682162,-1.2235489576| H,-10.181639033,1.4214457558,-0.4047582146|H,-10.9832839378,-0.5619858 006,0.7395359997|H,-8.6610005382,-2.0143004212,-0.5981189101|H,-9.8067 289301,-2.6810127368,0.6323553154||Version=IA32W-G03RevE.01|State=1-A1 |HF=-231.6028022|RMSD=5.292e-009|RMSF=6.220e-005|Thermal=0.|Dipole=0.0 42657,-0.0074028,-0.044703|PG=C02V [SGV(C2H2),X(C4H8)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 05 15:51:52 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\1.1.2 Optimizing the Chair and Boat Transition Structures\Boatopt.chk Charge = 0 Multiplicity = 1 C,0,-7.8363401894,-1.3151238999,1.5644731745 C,0,-8.1179220319,-0.0058049901,1.9037822734 C,0,-8.0492864363,1.0150430721,0.975400135 C,0,-9.596354908,0.5211354638,-0.4190700172 C,0,-10.1270349917,-0.6472220927,0.0928423531 C,0,-9.3834086611,-1.8090315081,0.1700030223 H,0,-7.076863737,-1.508558605,0.8297632598 H,0,-7.9619591444,-2.0920628298,2.2951623928 H,0,-8.7170313349,0.16152413,2.7822520591 H,0,-7.3029528166,0.9654239781,0.2043332123 H,0,-8.3368692473,2.0103956628,1.2580488628 H,0,-8.8870896178,0.459682162,-1.2235489576 H,0,-10.181639033,1.4214457558,-0.4047582146 H,0,-10.9832839378,-0.5619858006,0.7395359997 H,0,-8.6610005382,-2.0143004212,-0.5981189101 H,0,-9.8067289301,-2.6810127368,0.6323553154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1405 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1405 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8625 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6486 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.6935 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6751 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.4644 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.4644 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3774 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.8625 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 119.6486 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 91.3679 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 101.0563 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 114.6935 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3774 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 91.3679 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 101.0563 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 118.8625 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 119.6486 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.6935 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6751 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 117.4644 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 117.4644 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 118.8625 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 119.6486 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.6935 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3774 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 91.3679 calculate D2E/DX2 analytically ! ! A27 A(6,1,8) 101.0563 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3774 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 91.3679 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 101.0563 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 34.3797 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) -166.9557 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -176.0092 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -17.3445 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 64.7748 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -34.3797 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,11) 176.0092 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) -93.8899 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,10) 166.9557 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,11) 17.3445 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) -120.1319 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) 124.3719 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 120.1319 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -115.4963 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -124.3719 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 115.4963 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -64.7748 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 93.8899 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 34.3797 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -166.9557 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -176.0092 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -17.3445 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -34.3797 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 176.0092 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 166.9557 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 17.3445 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) -64.7748 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,9) 93.8899 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,15) 120.1319 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,16) -124.3719 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -120.1319 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,16) 115.4963 calculate D2E/DX2 analytically ! ! D38 D(8,1,6,5) 124.3719 calculate D2E/DX2 analytically ! ! D39 D(8,1,6,15) -115.4963 calculate D2E/DX2 analytically ! ! D40 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 64.7748 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) -93.8899 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 -7.836340 -1.315124 1.564473 2 6 0 -8.117922 -0.005805 1.903782 3 6 0 -8.049286 1.015043 0.975400 4 6 0 -9.596355 0.521135 -0.419070 5 6 0 -10.127035 -0.647222 0.092842 6 6 0 -9.383409 -1.809032 0.170003 7 1 0 -7.076864 -1.508559 0.829763 8 1 0 -7.961959 -2.092063 2.295162 9 1 0 -8.717031 0.161524 2.782252 10 1 0 -7.302953 0.965424 0.204333 11 1 0 -8.336869 2.010396 1.258049 12 1 0 -8.887090 0.459682 -1.223549 13 1 0 -10.181639 1.421446 -0.404758 14 1 0 -10.983284 -0.561986 0.739536 15 1 0 -8.661001 -2.014300 -0.598119 16 1 0 -9.806729 -2.681013 0.632355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412889 1.381570 0.000000 4 C 3.225515 2.803404 2.140540 0.000000 5 C 2.803404 2.779830 2.803404 1.381570 0.000000 6 C 2.140540 2.803404 3.225515 2.412889 1.381570 7 H 1.074253 2.120280 2.708391 3.468008 3.253997 8 H 1.073928 2.128374 3.376908 4.106959 3.409594 9 H 2.106915 1.076401 2.106915 3.339310 3.142468 10 H 2.708391 2.120280 1.074253 2.417792 3.253997 11 H 3.376908 2.128374 1.073928 2.572339 3.409594 12 H 3.468008 3.253997 2.417792 1.074253 2.120280 13 H 4.106959 3.409594 2.572339 1.073928 2.128374 14 H 3.339310 3.142468 3.339310 2.106915 1.076401 15 H 2.417792 3.253997 3.468008 2.708391 2.120280 16 H 2.572339 3.409594 4.106959 3.376908 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.417792 0.000000 8 H 2.572339 1.808664 0.000000 9 H 3.339310 3.048203 2.426117 0.000000 10 H 3.468008 2.561810 3.762191 3.048203 0.000000 11 H 4.106959 3.762191 4.248097 2.426117 1.808664 12 H 2.708391 3.371495 4.443940 4.020480 2.191828 13 H 3.376908 4.443940 4.955935 3.726864 2.977546 14 H 2.106915 4.020480 3.726864 3.135611 4.020480 15 H 1.074253 2.191828 2.977546 4.020480 3.371495 16 H 1.073928 2.977546 2.552443 3.726864 4.443940 11 12 13 14 15 11 H 0.000000 12 H 2.977546 0.000000 13 H 2.552443 1.808664 0.000000 14 H 3.726864 3.048203 2.426117 0.000000 15 H 4.443940 2.561810 3.762191 3.048203 0.000000 16 H 4.955935 3.762191 4.248097 2.426117 1.808664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206444 1.070270 0.178413 2 6 0 0.000000 1.389915 -0.414086 3 6 0 1.206444 1.070270 0.178413 4 6 0 1.206444 -1.070270 0.178413 5 6 0 0.000000 -1.389915 -0.414086 6 6 0 -1.206444 -1.070270 0.178413 7 1 0 -1.280905 1.095914 1.249775 8 1 0 -2.124048 1.276221 -0.340150 9 1 0 0.000000 1.567806 -1.475686 10 1 0 1.280905 1.095914 1.249775 11 1 0 2.124048 1.276221 -0.340150 12 1 0 1.280905 -1.095914 1.249775 13 1 0 2.124048 -1.276221 -0.340150 14 1 0 0.000000 -1.567806 -1.475686 15 1 0 -1.280905 -1.095914 1.249775 16 1 0 -2.124048 -1.276221 -0.340150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343353 3.7574728 2.3796432 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8097151824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\1.1.2 Optimizing the Cha ir and Boat Transition Structures\Boatopt.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802219 A.U. after 1 cycles Convg = 0.9887D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15184 Alpha occ. eigenvalues -- -11.15094 -1.09229 -1.03904 -0.94461 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66469 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52288 -0.50445 -0.48513 Alpha occ. eigenvalues -- -0.47668 -0.31332 -0.29216 Alpha virt. eigenvalues -- 0.14570 0.17052 0.26439 0.28739 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35700 0.37640 0.38683 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43024 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59310 0.63296 0.84103 0.87181 0.96812 Alpha virt. eigenvalues -- 0.96904 0.98632 1.00482 1.01018 1.07028 Alpha virt. eigenvalues -- 1.08295 1.09456 1.12971 1.16182 1.18647 Alpha virt. eigenvalues -- 1.25683 1.25800 1.31731 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36840 1.37297 1.37377 1.40835 1.41333 Alpha virt. eigenvalues -- 1.43862 1.46708 1.47399 1.61226 1.78572 Alpha virt. eigenvalues -- 1.84859 1.86623 1.97370 2.11071 2.63434 Alpha virt. eigenvalues -- 2.69551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341910 0.439255 -0.105782 -0.019998 -0.032944 0.081165 2 C 0.439255 5.281813 0.439255 -0.032944 -0.085942 -0.032944 3 C -0.105782 0.439255 5.341910 0.081165 -0.032944 -0.019998 4 C -0.019998 -0.032944 0.081165 5.341910 0.439255 -0.105782 5 C -0.032944 -0.085942 -0.032944 0.439255 5.281813 0.439255 6 C 0.081165 -0.032944 -0.019998 -0.105782 0.439255 5.341910 7 H 0.395198 -0.054283 0.000914 0.000332 -0.000075 -0.016274 8 H 0.392442 -0.044213 0.003243 0.000120 0.000417 -0.009479 9 H -0.043416 0.407733 -0.043416 0.000472 -0.000294 0.000472 10 H 0.000914 -0.054283 0.395198 -0.016274 -0.000075 0.000332 11 H 0.003243 -0.044213 0.392442 -0.009479 0.000417 0.000120 12 H 0.000332 -0.000075 -0.016274 0.395198 -0.054283 0.000914 13 H 0.000120 0.000417 -0.009479 0.392442 -0.044213 0.003243 14 H 0.000472 -0.000294 0.000472 -0.043416 0.407733 -0.043416 15 H -0.016274 -0.000075 0.000332 0.000914 -0.054283 0.395198 16 H -0.009479 0.000417 0.000120 0.003243 -0.044213 0.392442 7 8 9 10 11 12 1 C 0.395198 0.392442 -0.043416 0.000914 0.003243 0.000332 2 C -0.054283 -0.044213 0.407733 -0.054283 -0.044213 -0.000075 3 C 0.000914 0.003243 -0.043416 0.395198 0.392442 -0.016274 4 C 0.000332 0.000120 0.000472 -0.016274 -0.009479 0.395198 5 C -0.000075 0.000417 -0.000294 -0.000075 0.000417 -0.054283 6 C -0.016274 -0.009479 0.000472 0.000332 0.000120 0.000914 7 H 0.477389 -0.023480 0.002369 0.001742 -0.000029 -0.000069 8 H -0.023480 0.468321 -0.002362 -0.000029 -0.000058 -0.000004 9 H 0.002369 -0.002362 0.469616 0.002369 -0.002362 -0.000006 10 H 0.001742 -0.000029 0.002369 0.477389 -0.023480 -0.001574 11 H -0.000029 -0.000058 -0.002362 -0.023480 0.468321 0.000226 12 H -0.000069 -0.000004 -0.000006 -0.001574 0.000226 0.477389 13 H -0.000004 -0.000001 -0.000007 0.000226 -0.000080 -0.023480 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 0.002369 15 H -0.001574 0.000226 -0.000006 -0.000069 -0.000004 0.001742 16 H 0.000226 -0.000080 -0.000007 -0.000004 -0.000001 -0.000029 13 14 15 16 1 C 0.000120 0.000472 -0.016274 -0.009479 2 C 0.000417 -0.000294 -0.000075 0.000417 3 C -0.009479 0.000472 0.000332 0.000120 4 C 0.392442 -0.043416 0.000914 0.003243 5 C -0.044213 0.407733 -0.054283 -0.044213 6 C 0.003243 -0.043416 0.395198 0.392442 7 H -0.000004 -0.000006 -0.001574 0.000226 8 H -0.000001 -0.000007 0.000226 -0.000080 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H 0.000226 -0.000006 -0.000069 -0.000004 11 H -0.000080 -0.000007 -0.000004 -0.000001 12 H -0.023480 0.002369 0.001742 -0.000029 13 H 0.468321 -0.002362 -0.000029 -0.000058 14 H -0.002362 0.469616 0.002369 -0.002362 15 H -0.000029 0.002369 0.477389 -0.023480 16 H -0.000058 -0.002362 -0.023480 0.468321 Mulliken atomic charges: 1 1 C -0.427158 2 C -0.219623 3 C -0.427158 4 C -0.427158 5 C -0.219623 6 C -0.427158 7 H 0.217624 8 H 0.214944 9 H 0.208803 10 H 0.217624 11 H 0.214944 12 H 0.217624 13 H 0.214944 14 H 0.208803 15 H 0.217624 16 H 0.214944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005410 2 C -0.010821 3 C 0.005410 4 C 0.005410 5 C -0.010821 6 C 0.005410 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 0.064208 2 C -0.168601 3 C 0.064208 4 C 0.064208 5 C -0.168601 6 C 0.064208 7 H 0.003707 8 H 0.004925 9 H 0.022921 10 H 0.003707 11 H 0.004925 12 H 0.003707 13 H 0.004925 14 H 0.022921 15 H 0.003707 16 H 0.004925 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072840 2 C -0.145681 3 C 0.072840 4 C 0.072840 5 C -0.145681 6 C 0.072840 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): = 587.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7142 YY= -44.8242 ZZ= -36.1415 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1791 YY= -5.9309 ZZ= 2.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4198 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2594 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7826 YYYY= -435.3112 ZZZZ= -89.1469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.5080 XXZZ= -68.2387 YYZZ= -76.0115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288097151824D+02 E-N=-9.959634563057D+02 KE= 2.312114159405D+02 Symmetry A1 KE= 7.439018299236D+01 Symmetry A2 KE= 3.974644252289D+01 Symmetry B1 KE= 4.104547551691D+01 Symmetry B2 KE= 7.602931490834D+01 Exact polarizability: 74.257 0.000 63.776 0.000 0.000 50.334 Approx polarizability: 74.184 0.000 59.569 0.000 0.000 47.594 Full mass-weighted force constant matrix: Low frequencies --- -839.9814 -0.0016 -0.0012 -0.0008 6.8422 6.9575 Low frequencies --- 11.7274 155.6394 381.7689 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1530665 6.2311470 0.3269137 Diagonal vibrational hyperpolarizability: -0.0000043 0.0000430 -0.5338805 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -839.9814 155.6393 381.7689 Red. masses -- 8.4497 2.2252 5.3908 Frc consts -- 3.5126 0.0318 0.4629 IR Inten -- 1.5950 0.0000 0.0606 Raman Activ -- 27.0486 0.1955 42.3761 Depolar (P) -- 0.7500 0.7500 0.1873 Depolar (U) -- 0.8571 0.8571 0.3155 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.40 -0.03 0.04 -0.01 0.16 -0.01 0.29 0.00 2 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 3 6 0.06 -0.40 0.03 0.04 0.01 -0.16 0.01 0.29 0.00 4 6 0.06 0.40 0.03 -0.04 0.01 0.16 0.01 -0.29 0.00 5 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 0.00 6 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 -0.01 -0.29 0.00 7 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 0.08 0.00 8 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 -0.02 0.28 0.01 9 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 10 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 0.08 0.00 11 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 12 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 -0.08 0.00 13 1 -0.01 0.02 0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 14 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 -0.36 0.03 15 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 -0.08 0.00 16 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.1304 442.0588 459.5371 Red. masses -- 4.5457 2.1410 2.1547 Frc consts -- 0.4181 0.2465 0.2681 IR Inten -- 0.0000 12.1401 0.0036 Raman Activ -- 21.1148 18.2283 1.7964 Depolar (P) -- 0.7500 0.7500 0.1129 Depolar (U) -- 0.8571 0.8571 0.2029 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 -0.04 0.00 0.08 0.09 -0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 -0.15 -0.01 0.00 0.14 0.12 3 6 0.16 0.21 0.04 0.00 0.08 0.09 0.05 -0.07 -0.05 4 6 -0.16 0.21 -0.04 0.00 0.08 -0.09 0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 -0.15 0.01 0.00 -0.14 0.12 6 6 -0.16 -0.21 0.04 0.00 0.08 -0.09 -0.05 0.07 -0.05 7 1 0.17 -0.22 -0.04 0.06 0.24 0.09 -0.20 -0.18 -0.06 8 1 0.16 -0.23 -0.04 0.00 0.04 0.09 0.02 0.03 -0.14 9 1 0.17 0.00 0.00 0.00 -0.54 -0.07 0.00 0.47 0.17 10 1 0.17 0.22 0.04 -0.06 0.24 0.09 0.20 -0.18 -0.06 11 1 0.16 0.23 0.04 0.00 0.04 0.09 -0.02 0.03 -0.14 12 1 -0.17 0.22 -0.04 0.06 0.24 -0.09 0.20 0.18 -0.06 13 1 -0.16 0.23 -0.04 0.00 0.04 -0.09 -0.02 -0.03 -0.14 14 1 -0.17 0.00 0.00 0.00 -0.54 0.07 0.00 -0.47 0.17 15 1 -0.17 -0.22 0.04 -0.06 0.24 -0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 0.04 -0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.9267 494.3685 858.4444 Red. masses -- 1.7181 1.8147 1.4364 Frc consts -- 0.2141 0.2613 0.6237 IR Inten -- 2.8119 0.0417 0.1282 Raman Activ -- 0.6265 8.2317 5.1428 Depolar (P) -- 0.7500 0.1970 0.7308 Depolar (U) -- 0.8571 0.3291 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 4 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 7 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 8 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 9 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 10 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 11 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 12 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 13 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 14 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.2010 872.0658 886.0181 Red. masses -- 1.2604 1.4573 1.0883 Frc consts -- 0.5559 0.6530 0.5034 IR Inten -- 15.9204 71.5366 7.2800 Raman Activ -- 1.1425 6.2512 0.6187 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.03 2 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 3 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.03 4 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.03 5 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 6 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.03 7 1 0.12 -0.37 -0.03 -0.02 0.12 0.02 -0.18 0.19 0.02 8 1 -0.06 -0.29 0.04 -0.01 -0.38 -0.04 0.07 -0.37 -0.20 9 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 10 1 0.12 0.37 0.03 0.02 0.12 0.02 -0.18 -0.19 -0.02 11 1 -0.06 0.29 -0.04 0.01 -0.38 -0.04 0.07 0.37 0.20 12 1 0.12 -0.37 0.03 -0.02 0.12 -0.02 -0.18 0.19 -0.02 13 1 -0.06 -0.29 -0.04 -0.01 -0.38 0.04 0.07 -0.37 0.20 14 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 15 1 0.12 0.37 -0.03 0.02 0.12 -0.02 -0.18 -0.19 0.02 16 1 -0.06 0.29 0.04 0.01 -0.38 0.04 0.07 0.37 -0.20 13 14 15 A2 A2 A1 Frequencies -- 981.1266 1085.0500 1105.6719 Red. masses -- 1.2292 1.0425 1.8294 Frc consts -- 0.6971 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6445 Raman Activ -- 0.7789 3.8277 7.1219 Depolar (P) -- 0.7500 0.7500 0.0507 Depolar (U) -- 0.8571 0.8571 0.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 0.01 -0.01 0.02 -0.11 -0.04 -0.01 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 -0.02 3 6 -0.03 0.00 0.07 0.01 0.01 -0.02 0.11 -0.04 -0.01 4 6 0.03 0.00 -0.07 -0.01 0.01 0.02 0.11 0.04 -0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.02 6 6 0.03 0.00 0.07 -0.01 -0.01 -0.02 -0.11 0.04 -0.01 7 1 0.20 -0.27 -0.04 -0.26 -0.24 0.01 0.07 0.09 0.01 8 1 -0.11 0.27 0.19 0.15 0.25 -0.14 -0.20 0.18 0.23 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 -0.11 10 1 0.20 0.27 0.04 -0.26 0.24 -0.01 -0.07 0.09 0.01 11 1 -0.11 -0.27 -0.19 0.15 -0.25 0.14 0.20 0.18 0.23 12 1 -0.20 0.27 -0.04 0.26 0.24 0.01 -0.07 -0.09 0.01 13 1 0.11 -0.27 0.19 -0.15 -0.25 -0.14 0.20 -0.18 0.23 14 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 -0.11 15 1 -0.20 -0.27 0.04 0.26 -0.24 -0.01 0.07 -0.09 0.01 16 1 0.11 0.27 -0.19 -0.15 0.25 0.14 -0.20 -0.18 0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.1763 1130.9404 1160.4745 Red. masses -- 1.0767 1.9152 1.2601 Frc consts -- 0.7946 1.4432 0.9998 IR Inten -- 0.2051 26.3546 0.1558 Raman Activ -- 0.0001 0.1095 19.4289 Depolar (P) -- 0.7500 0.7500 0.3177 Depolar (U) -- 0.8571 0.8571 0.4822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.14 -0.01 0.01 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 0.02 3 6 -0.02 -0.01 0.03 -0.14 -0.01 0.01 -0.06 -0.03 0.00 4 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 -0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 0.02 6 6 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 0.06 0.03 0.00 7 1 0.25 0.25 -0.01 -0.08 0.17 -0.01 -0.03 0.24 -0.01 8 1 -0.17 -0.19 0.15 0.32 0.05 -0.27 0.20 0.36 -0.10 9 1 0.26 0.00 0.00 0.00 0.18 0.07 0.00 -0.13 0.00 10 1 0.25 -0.25 0.01 0.08 0.17 -0.01 0.03 0.24 -0.01 11 1 -0.17 0.19 -0.15 -0.32 0.05 -0.27 -0.20 0.36 -0.10 12 1 0.25 0.25 0.01 -0.08 0.17 0.01 0.03 -0.24 -0.01 13 1 -0.17 -0.19 -0.15 0.32 0.05 0.27 -0.20 -0.36 -0.10 14 1 0.26 0.00 0.00 0.00 0.18 -0.07 0.00 0.13 0.00 15 1 0.25 -0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 -0.32 0.05 0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.4555 1188.1549 1197.9198 Red. masses -- 1.2212 1.2180 1.2364 Frc consts -- 0.9722 1.0131 1.0454 IR Inten -- 31.5561 0.0000 0.0000 Raman Activ -- 2.9774 5.3857 6.9247 Depolar (P) -- 0.7500 0.1526 0.7500 Depolar (U) -- 0.8571 0.2648 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.04 -0.02 0.02 -0.01 -0.07 0.00 2 6 0.00 0.06 0.04 0.00 -0.03 -0.05 -0.01 0.00 0.00 3 6 -0.02 -0.03 -0.03 0.04 -0.02 0.02 -0.01 0.07 0.00 4 6 0.02 -0.03 0.03 0.04 0.02 0.02 0.01 0.07 0.00 5 6 0.00 0.06 -0.04 0.00 0.03 -0.05 0.01 0.00 0.00 6 6 -0.02 -0.03 0.03 -0.04 0.02 0.02 0.01 -0.07 0.00 7 1 0.02 -0.09 -0.03 -0.02 0.38 0.03 0.02 0.36 0.00 8 1 0.07 0.35 0.02 -0.05 -0.03 0.02 0.05 0.33 0.04 9 1 0.00 -0.46 -0.05 0.00 0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 -0.09 -0.03 0.02 0.38 0.03 0.02 -0.36 0.00 11 1 -0.07 0.35 0.02 0.05 -0.03 0.02 0.05 -0.33 -0.04 12 1 0.02 -0.09 0.03 0.02 -0.38 0.03 -0.02 -0.36 0.00 13 1 0.07 0.35 -0.02 0.05 0.03 0.02 -0.05 -0.33 0.04 14 1 0.00 -0.46 0.05 0.00 -0.44 0.03 0.02 0.00 0.00 15 1 -0.02 -0.09 0.03 -0.02 -0.38 0.03 -0.02 0.36 0.00 16 1 -0.07 0.35 -0.02 -0.05 0.03 0.02 -0.05 0.33 -0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.2523 1396.1456 1402.9109 Red. masses -- 1.2702 1.4497 2.0929 Frc consts -- 1.1107 1.6649 2.4270 IR Inten -- 20.4906 3.5271 2.1190 Raman Activ -- 3.2360 7.0266 2.6057 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 4 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 7 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 8 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 9 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 10 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 11 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 12 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 13 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 14 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.5054 1423.2251 1582.8404 Red. masses -- 1.8757 1.3478 1.3358 Frc consts -- 2.2206 1.6085 1.9718 IR Inten -- 0.1033 0.0000 10.4173 Raman Activ -- 9.9267 8.9521 0.0157 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 4 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 7 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 8 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 9 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 11 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 12 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 13 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 14 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.6347 1671.3475 1686.8289 Red. masses -- 1.1987 1.2687 1.5045 Frc consts -- 1.8072 2.0881 2.5223 IR Inten -- 0.0000 0.5744 0.0542 Raman Activ -- 9.3810 3.5331 23.4483 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 4 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 7 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 8 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 9 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 10 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 11 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 12 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 13 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 14 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.0715 1747.1262 3301.8671 Red. masses -- 1.2398 2.8473 1.0714 Frc consts -- 2.0791 5.1208 6.8819 IR Inten -- 8.4753 0.0000 0.4935 Raman Activ -- 10.5215 22.3745 20.9038 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 0.06 0.01 -0.04 0.12 0.02 -0.03 0.02 0.00 -0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 0.01 -0.05 3 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 -0.02 0.00 -0.01 4 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 0.02 0.00 0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 0.01 0.05 6 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 -0.02 0.00 0.01 7 1 -0.32 0.07 -0.06 -0.30 0.01 -0.07 -0.01 0.00 0.18 8 1 -0.16 -0.01 0.33 0.00 0.01 0.20 -0.21 0.05 -0.13 9 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 -0.09 0.54 10 1 0.32 0.07 -0.06 -0.30 -0.01 0.07 0.01 0.00 0.18 11 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 0.21 0.05 -0.13 12 1 0.32 -0.07 -0.06 0.30 -0.01 -0.07 -0.01 0.00 -0.18 13 1 0.16 0.01 0.33 0.00 -0.01 0.20 -0.21 0.05 0.13 14 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 -0.09 -0.54 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.07 0.01 0.00 -0.18 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 0.21 0.05 0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.8219 3307.0987 3308.8484 Red. masses -- 1.0590 1.0817 1.0750 Frc consts -- 6.8061 6.9703 6.9342 IR Inten -- 0.0000 27.3953 31.0077 Raman Activ -- 26.8681 77.9701 2.0130 Depolar (P) -- 0.7500 0.6967 0.7500 Depolar (U) -- 0.8571 0.8212 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.04 3 6 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.04 6 6 -0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.02 7 1 -0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 0.35 8 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 -0.17 0.03 -0.10 9 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 0.07 -0.40 10 1 -0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 0.17 0.03 -0.10 12 1 0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 -0.17 0.03 0.10 14 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 0.07 0.40 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 -0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 0.17 0.03 0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.4708 3324.5781 3379.8328 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8454 6.9307 7.5047 IR Inten -- 30.8594 1.1668 0.0000 Raman Activ -- 0.2640 361.3273 23.5545 Depolar (P) -- 0.7500 0.0784 0.7500 Depolar (U) -- 0.8571 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 4 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 7 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 8 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 9 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 11 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 13 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 14 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.9142 3396.8627 3403.6708 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5792 12.5897 39.9873 Raman Activ -- 35.9775 92.0260 97.9674 Depolar (P) -- 0.7500 0.7500 0.6030 Depolar (U) -- 0.8571 0.8571 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 4 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 7 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 8 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 9 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 10 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 12 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 14 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 398.01671 480.30719 758.40833 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21761 0.18033 0.11420 Rotational constants (GHZ): 4.53434 3.75747 2.37964 1 imaginary frequencies ignored. Zero-point vibrational energy 398721.2 (Joules/Mol) 95.29666 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.93 549.28 568.50 636.02 661.17 (Kelvin) 661.73 711.29 1235.11 1244.83 1254.71 1274.78 1411.62 1561.14 1590.81 1610.24 1627.17 1669.66 1672.51 1709.49 1723.54 1752.79 2008.74 2018.47 2039.47 2047.70 2277.35 2301.51 2404.69 2426.97 2427.32 2513.72 4750.64 4752.02 4758.17 4760.69 4773.09 4783.32 4862.82 4868.69 4887.32 4897.12 Zero-point correction= 0.151865 (Hartree/Particle) Thermal correction to Energy= 0.157493 Thermal correction to Enthalpy= 0.158437 Thermal correction to Gibbs Free Energy= 0.123675 Sum of electronic and zero-point Energies= -231.450937 Sum of electronic and thermal Energies= -231.445309 Sum of electronic and thermal Enthalpies= -231.444365 Sum of electronic and thermal Free Energies= -231.479127 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.828 21.561 73.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.051 15.600 8.936 Vibration 1 0.620 1.896 2.602 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.767 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129857D-56 -56.886533 -130.986083 Total V=0 0.925385D+13 12.966322 29.856061 Vib (Bot) 0.651916D-69 -69.185809 -159.306212 Vib (Bot) 1 0.130066D+01 0.114163 0.262869 Vib (Bot) 2 0.473013D+00 -0.325127 -0.748632 Vib (Bot) 3 0.452684D+00 -0.344204 -0.792560 Vib (Bot) 4 0.390418D+00 -0.408471 -0.940538 Vib (Bot) 5 0.370271D+00 -0.431481 -0.993521 Vib (Bot) 6 0.369838D+00 -0.431989 -0.994690 Vib (Bot) 7 0.334109D+00 -0.476112 -1.096289 Vib (V=0) 0.464565D+01 0.667047 1.535932 Vib (V=0) 1 0.189345D+01 0.277254 0.638401 Vib (V=0) 2 0.118829D+01 0.074922 0.172514 Vib (V=0) 3 0.117448D+01 0.069846 0.160825 Vib (V=0) 4 0.113437D+01 0.054755 0.126078 Vib (V=0) 5 0.112217D+01 0.050060 0.115268 Vib (V=0) 6 0.112192D+01 0.049961 0.115038 Vib (V=0) 7 0.110136D+01 0.041928 0.096542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681519D+05 4.833478 11.129495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111920 0.000114568 0.000000608 2 6 0.000143633 -0.000016364 -0.000116654 3 6 -0.000090674 -0.000117917 0.000059381 4 6 -0.000012533 -0.000092970 0.000129815 5 6 0.000108884 -0.000027458 -0.000147975 6 6 -0.000033779 0.000139515 0.000071042 7 1 0.000007531 0.000018707 0.000029840 8 1 0.000018828 0.000012359 0.000014268 9 1 -0.000010375 -0.000014118 -0.000052096 10 1 0.000009317 -0.000000831 0.000034780 11 1 0.000020027 -0.000000756 0.000017584 12 1 -0.000032891 -0.000014306 -0.000003264 13 1 -0.000017202 -0.000012641 -0.000015972 14 1 0.000054231 0.000006508 0.000006137 15 1 -0.000034676 0.000005232 -0.000008204 16 1 -0.000018400 0.000000474 -0.000019288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147975 RMS 0.000062199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168621 RMS 0.000039137 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07804 0.00294 0.00917 0.01562 0.01652 Eigenvalues --- 0.01700 0.03078 0.03117 0.03761 0.03991 Eigenvalues --- 0.04920 0.04993 0.05482 0.05884 0.06441 Eigenvalues --- 0.06455 0.06619 0.06643 0.06912 0.07533 Eigenvalues --- 0.08515 0.08737 0.10149 0.13072 0.13193 Eigenvalues --- 0.14243 0.16293 0.22094 0.38524 0.38605 Eigenvalues --- 0.38957 0.39087 0.39274 0.39610 0.39768 Eigenvalues --- 0.39804 0.39882 0.40184 0.40261 0.47988 Eigenvalues --- 0.48463 0.577391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.15006 0.00366 0.00161 -0.15006 0.00000 R6 R7 R8 R9 R10 1 0.55515 -0.00366 -0.00161 -0.15006 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.15006 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55515 -0.04809 -0.04018 -0.01230 0.00000 A5 A6 A7 A8 A9 1 -0.01821 0.01821 -0.09562 0.04809 0.04018 A10 A11 A12 A13 A14 1 -0.10169 -0.00079 0.01230 -0.09562 -0.10169 A15 A16 A17 A18 A19 1 -0.00079 0.04809 0.04018 0.01230 0.00000 A20 A21 A22 A23 A24 1 0.01821 -0.01821 -0.04809 -0.04018 -0.01230 A25 A26 A27 A28 A29 1 0.09562 0.10169 0.00079 0.09562 0.10169 A30 D1 D2 D3 D4 1 0.00079 0.11378 0.11748 -0.09733 -0.09364 D5 D6 D7 D8 D9 1 -0.04827 0.11378 -0.09733 -0.04457 0.11748 D10 D11 D12 D13 D14 1 -0.09364 0.00000 -0.00486 0.00579 0.00486 D15 D16 D17 D18 D19 1 0.00000 0.01065 -0.00579 -0.01065 0.00000 D20 D21 D22 D23 D24 1 0.04827 0.04457 -0.11378 -0.11748 0.09733 D25 D26 D27 D28 D29 1 0.09364 -0.11378 0.09733 -0.11748 0.09364 D30 D31 D32 D33 D34 1 -0.04827 -0.04457 0.00000 -0.00486 0.00579 D35 D36 D37 D38 D39 1 0.00486 0.00000 0.01065 -0.00579 -0.01065 D40 D41 D42 1 0.00000 0.04827 0.04457 Angle between quadratic step and forces= 67.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028903 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00017 0.00000 -0.00024 -0.00024 2.61055 R2 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.61079 -0.00017 0.00000 -0.00024 -0.00024 2.61055 R5 2.03410 -0.00004 0.00000 -0.00006 -0.00006 2.03404 R6 4.04503 -0.00001 0.00000 -0.00105 -0.00105 4.04398 R7 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.61079 -0.00017 0.00000 -0.00024 -0.00024 2.61055 R10 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61079 -0.00017 0.00000 -0.00024 -0.00024 2.61055 R13 2.03410 -0.00004 0.00000 -0.00006 -0.00006 2.03404 R14 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04503 -0.00001 0.00000 -0.00105 -0.00105 4.04398 A1 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A2 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08810 A3 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A4 2.12363 0.00004 0.00000 0.00016 0.00016 2.12379 A5 2.05014 -0.00002 0.00000 -0.00025 -0.00025 2.04989 A6 2.05014 -0.00002 0.00000 -0.00025 -0.00025 2.04989 A7 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80442 A8 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A9 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08810 A10 1.59467 0.00002 0.00000 0.00045 0.00045 1.59512 A11 1.76377 0.00002 0.00000 0.00029 0.00029 1.76406 A12 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A13 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80442 A14 1.59467 0.00002 0.00000 0.00045 0.00045 1.59512 A15 1.76377 0.00002 0.00000 0.00029 0.00029 1.76406 A16 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A17 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08810 A18 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A19 2.12363 0.00004 0.00000 0.00016 0.00016 2.12379 A20 2.05014 -0.00002 0.00000 -0.00025 -0.00025 2.04989 A21 2.05014 -0.00002 0.00000 -0.00025 -0.00025 2.04989 A22 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A23 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08810 A24 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A25 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80442 A26 1.59467 0.00002 0.00000 0.00045 0.00045 1.59512 A27 1.76377 0.00002 0.00000 0.00029 0.00029 1.76406 A28 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80442 A29 1.59467 0.00002 0.00000 0.00045 0.00045 1.59512 A30 1.76377 0.00002 0.00000 0.00029 0.00029 1.76406 D1 0.60004 0.00003 0.00000 0.00096 0.00096 0.60100 D2 -2.91393 0.00001 0.00000 -0.00011 -0.00011 -2.91403 D3 -3.07194 -0.00001 0.00000 0.00000 0.00000 -3.07194 D4 -0.30272 -0.00003 0.00000 -0.00107 -0.00107 -0.30379 D5 1.13053 -0.00001 0.00000 -0.00039 -0.00039 1.13015 D6 -0.60004 -0.00003 0.00000 -0.00096 -0.00096 -0.60100 D7 3.07194 0.00001 0.00000 0.00000 0.00000 3.07194 D8 -1.63869 0.00001 0.00000 0.00068 0.00068 -1.63801 D9 2.91393 -0.00001 0.00000 0.00011 0.00011 2.91403 D10 0.30272 0.00003 0.00000 0.00107 0.00107 0.30379 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09670 0.00001 0.00000 0.00001 0.00001 -2.09669 D13 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D14 2.09670 -0.00001 0.00000 -0.00001 -0.00001 2.09669 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.01579 -0.00001 0.00000 -0.00001 -0.00001 -2.01580 D17 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D18 2.01579 0.00001 0.00000 0.00001 0.00001 2.01580 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.13053 0.00001 0.00000 0.00039 0.00039 -1.13015 D21 1.63869 -0.00001 0.00000 -0.00068 -0.00068 1.63801 D22 0.60004 0.00003 0.00000 0.00096 0.00096 0.60100 D23 -2.91393 0.00001 0.00000 -0.00011 -0.00011 -2.91403 D24 -3.07194 -0.00001 0.00000 0.00000 0.00000 -3.07194 D25 -0.30272 -0.00003 0.00000 -0.00107 -0.00107 -0.30379 D26 -0.60004 -0.00003 0.00000 -0.00096 -0.00096 -0.60100 D27 3.07194 0.00001 0.00000 0.00000 0.00000 3.07194 D28 2.91393 -0.00001 0.00000 0.00011 0.00011 2.91403 D29 0.30272 0.00003 0.00000 0.00107 0.00107 0.30379 D30 -1.13053 0.00001 0.00000 0.00039 0.00039 -1.13015 D31 1.63869 -0.00001 0.00000 -0.00068 -0.00068 1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09670 -0.00001 0.00000 -0.00001 -0.00001 2.09669 D34 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D35 -2.09670 0.00001 0.00000 0.00001 0.00001 -2.09669 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.01579 0.00001 0.00000 0.00001 0.00001 2.01580 D38 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D39 -2.01579 -0.00001 0.00000 -0.00001 -0.00001 -2.01580 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.13053 -0.00001 0.00000 -0.00039 -0.00039 1.13015 D42 -1.63869 0.00001 0.00000 0.00068 0.00068 -1.63801 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.717801D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 -DE/DX = -0.0002 ! ! R5 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1405 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3816 -DE/DX = -0.0002 ! ! R10 R(4,12) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 -DE/DX = -0.0002 ! ! R13 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1405 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8625 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6486 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6935 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6751 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4644 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8625 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6486 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.3679 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.0563 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6935 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3774 -DE/DX = 0.0 ! ! A14 A(3,4,12) 91.3679 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.0563 -DE/DX = 0.0 ! ! A16 A(5,4,12) 118.8625 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6486 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6935 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6751 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4644 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4644 -DE/DX = 0.0 ! ! A22 A(5,6,15) 118.8625 -DE/DX = 0.0 ! ! A23 A(5,6,16) 119.6486 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6935 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3774 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3679 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0563 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3774 -DE/DX = 0.0 ! ! A29 A(1,6,15) 91.3679 -DE/DX = 0.0 ! ! A30 A(1,6,16) 101.0563 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 34.3797 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -166.9557 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -176.0092 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -17.3445 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7748 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -34.3797 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 176.0092 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -93.8899 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 166.9557 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 17.3445 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -120.1319 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 124.3719 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 120.1319 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 0.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -115.4963 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -124.3719 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 115.4963 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7748 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 93.8899 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 34.3797 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -166.9557 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -176.0092 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -17.3445 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -34.3797 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 176.0092 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 166.9557 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 17.3445 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7748 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) 93.8899 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) 120.1319 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) -124.3719 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -120.1319 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) 115.4963 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) 124.3719 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) -115.4963 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7748 -DE/DX = 0.0 ! ! 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-0.00010888,0.00002746,0.00014798,0.00003378,-0.00013952,-0.00007104,- 0.00000753,-0.00001871,-0.00002984,-0.00001883,-0.00001236,-0.00001427 ,0.00001038,0.00001412,0.00005210,-0.00000932,0.00000083,-0.00003478,- 0.00002003,0.00000076,-0.00001758,0.00003289,0.00001431,0.00000326,0.0 0001720,0.00001264,0.00001597,-0.00005423,-0.00000651,-0.00000614,0.00 003468,-0.00000523,0.00000820,0.00001840,-0.00000047,0.00001929|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 05 15:52:00 2010.