Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48519/Gau-5114.inp -scrdir=/home/scan-user-1/run/48519/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 5115. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 8-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.259743.cx1b/rwf ------------------------------------------- # opt=qst2 freq hf/3-21g* geom=connectivity ------------------------------------------- 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=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(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; -------------------------------------------------------------- DFT B3LYP 6-31G (d) QST2 FREQ OPT Boat After altering geometry -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51136 -0.88687 -2.84766 C 0.31958 -1.14317 -1.55313 C -0.45511 -0.27405 -0.60073 C 0.66369 0.08311 0.40797 C 1.8159 -0.66549 -0.20406 C 2.94099 -0.11125 -0.65713 H 1.08817 -1.55193 -3.48501 H 0.76031 -2.04393 -1.1212 H 1.68989 -1.74718 -0.28311 H 3.11142 0.9624 -0.60168 H 3.73728 -0.70624 -1.0966 H 0.09356 -0.001 -3.32256 H -1.28237 -0.80765 -0.11052 H -0.89286 0.60927 -1.08411 H 0.84384 1.16368 0.48168 H 0.41679 -0.26522 1.42143 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.75039 0.04639 0.55547 C -3.59818 -0.70221 -0.05656 C -2.4731 -0.14797 -0.50963 C -4.90272 -0.92359 -2.70016 C -5.0945 -1.17989 -1.40563 C -5.86919 -0.31077 -0.45323 H -4.99729 -0.30194 1.56893 H -3.7242 -1.7839 -0.13561 H -4.65377 -2.08065 -0.97371 H -6.30694 0.57255 -0.93661 H -6.69645 -0.84437 0.03698 H -4.57024 1.12696 0.62918 H -1.6768 -0.74296 -0.9491 H -2.30266 0.92568 -0.45419 H -5.32052 -0.03772 -3.17506 H -4.32591 -1.58864 -3.33751 Iteration 1 RMS(Cart)= 0.09336748 RMS(Int)= 0.24251262 Iteration 2 RMS(Cart)= 0.05380065 RMS(Int)= 0.17970221 Iteration 3 RMS(Cart)= 0.05562966 RMS(Int)= 0.12664327 Iteration 4 RMS(Cart)= 0.06142527 RMS(Int)= 0.08204485 Iteration 5 RMS(Cart)= 0.05324959 RMS(Int)= 0.04467274 Iteration 6 RMS(Cart)= 0.04580844 RMS(Int)= 0.01928532 Iteration 7 RMS(Cart)= 0.00973926 RMS(Int)= 0.01787397 Iteration 8 RMS(Cart)= 0.00007198 RMS(Int)= 0.01787388 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01787388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4551 1.5481 3.362 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4551 3.362 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8687 121.8701 112.9112 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3393 121.6516 113.0432 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0755 116.4778 106.6601 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2399 125.2867 125.2867 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3779 118.9815 115.7271 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3779 115.7271 118.9815 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7102 100.0 61.0378 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8687 112.9112 121.8701 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3393 113.0432 121.6516 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7808 111.4155 98.0317 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0409 112.9151 111.956 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0755 106.6601 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7102 100.0 61.0378 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0409 112.9151 111.956 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7808 111.4155 98.0317 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3393 113.0432 121.6516 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8687 112.9112 121.8701 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0755 106.6601 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2399 125.2867 125.2867 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3779 115.7271 118.9815 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3779 118.9815 115.7271 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3393 121.6516 113.0432 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8687 121.8701 112.9112 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0755 116.4778 106.6601 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7102 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7807 98.0317 111.4155 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0409 111.956 112.9151 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7102 61.0378 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0409 111.956 112.9151 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7807 98.0317 111.4155 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0192 179.564 -122.9796 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7605 0.3843 57.8168 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7259 -0.714 -1.7805 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0537 -179.8938 179.016 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4111 -118.5281 -98.5416 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0192 122.9796 -179.564 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7259 1.7805 0.714 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8092 60.6754 80.6381 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7605 -57.8168 -0.3843 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0537 -179.016 179.8938 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9963 120.4014 115.0587 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6817 -119.5895 -122.0966 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6817 119.5895 122.0966 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.322 -120.009 -122.8446 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9963 -120.4014 -115.0587 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.322 120.009 122.8446 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4111 118.5281 98.5416 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8092 -60.6754 -80.6381 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7259 -1.7805 -0.714 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0537 179.016 -179.8938 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0192 -122.9796 179.564 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7605 57.8168 0.3843 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7259 0.714 1.7805 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0192 -179.564 122.9796 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0537 179.8938 -179.016 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7605 -0.3843 -57.8168 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4111 98.5416 118.5281 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8092 -80.6381 -60.6754 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9963 -115.0587 -120.4014 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6817 122.0966 119.5895 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6817 -122.0966 -119.5895 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.322 122.8446 120.009 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9963 115.0587 120.4014 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.322 -122.8446 -120.009 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4111 -98.5416 -118.5281 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8092 80.6381 60.6754 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921128 -0.723610 -2.663982 2 6 0 0.276889 -1.111127 -1.460682 3 6 0 -0.806280 -0.424191 -0.854046 4 6 0 0.967933 0.142198 0.745569 5 6 0 1.720058 -0.650418 -0.159533 6 6 0 2.695341 -0.157221 -1.064367 7 1 0 1.386216 -1.467770 -3.316046 8 1 0 0.652615 -2.002687 -0.954597 9 1 0 1.524029 -1.724502 -0.168938 10 1 0 2.928177 0.910912 -1.071161 11 1 0 3.536837 -0.781219 -1.377065 12 1 0 0.561002 0.155229 -3.205386 13 1 0 -1.541724 -0.960258 -0.248221 14 1 0 -1.217923 0.463577 -1.341472 15 1 0 1.149252 1.219261 0.792754 16 1 0 0.608897 -0.273707 1.690760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418853 0.000000 3 C 2.519813 1.418853 0.000000 4 C 3.518076 2.629812 2.455076 0.000000 5 C 2.629812 1.996992 2.629812 1.418853 0.000000 6 C 2.455076 2.629812 3.518076 2.519813 1.418853 7 H 1.093283 2.190930 3.457968 4.389041 3.277665 8 H 2.151775 1.091866 2.151775 2.755090 1.897417 9 H 2.755090 1.897417 2.755090 2.151775 1.091866 10 H 3.039242 3.357037 3.971878 2.781005 2.174481 11 H 2.915717 3.277665 4.389041 3.457968 2.190930 12 H 1.093237 2.174481 2.781005 3.971878 3.357037 13 H 3.457968 2.190930 1.093283 2.915717 3.277665 14 H 2.781005 2.174481 1.093237 3.039242 3.357037 15 H 3.971878 3.357037 3.039242 1.093237 2.174481 16 H 4.389041 3.277665 2.915717 1.093283 2.190930 6 7 8 9 10 6 C 0.000000 7 H 2.915717 0.000000 8 H 2.755090 2.529970 0.000000 9 H 2.151775 3.160569 1.205823 0.000000 10 H 1.093237 3.615976 3.698761 3.119463 0.000000 11 H 1.093283 2.975931 3.160569 2.529970 1.824103 12 H 3.039242 1.824103 3.119463 3.698761 3.275591 13 H 4.389041 4.271060 2.529970 3.160569 4.915132 14 H 3.971878 3.796128 3.119463 3.698761 4.178914 15 H 2.781005 4.915132 3.698761 3.119463 2.594962 16 H 3.457968 5.205585 3.160569 2.529970 3.796128 11 12 13 14 15 11 H 0.000000 12 H 3.615976 0.000000 13 H 5.205585 3.796128 0.000000 14 H 4.915132 2.594962 1.824103 0.000000 15 H 3.796128 4.178914 3.615976 3.275591 0.000000 16 H 4.271060 4.915132 2.975932 3.615976 1.824103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.259907 1.227538 0.194374 2 6 0 0.000000 0.998496 -0.416624 3 6 0 -1.259907 1.227538 0.194374 4 6 0 -1.259907 -1.227538 0.194374 5 6 0 0.000000 -0.998496 -0.416624 6 6 0 1.259907 -1.227538 0.194374 7 1 0 2.135530 1.487966 -0.406234 8 1 0 0.000000 0.602912 -1.434310 9 1 0 0.000000 -0.602912 -1.434310 10 1 0 1.297481 -1.637795 1.207016 11 1 0 2.135530 -1.487966 -0.406234 12 1 0 1.297481 1.637795 1.207016 13 1 0 -2.135530 1.487966 -0.406234 14 1 0 -1.297481 1.637795 1.207016 15 1 0 -1.297481 -1.637795 1.207016 16 1 0 -2.135530 -1.487966 -0.406234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2818636 3.7886945 2.3172640 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 131072 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 226.4814863568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.415173801 A.U. after 11 cycles Convg = 0.4702D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17901 -11.17799 -11.17688 -11.17650 -11.17599 Alpha occ. eigenvalues -- -11.17572 -1.10848 -1.01517 -0.92285 -0.87822 Alpha occ. eigenvalues -- -0.82513 -0.70974 -0.66416 -0.60745 -0.60204 Alpha occ. eigenvalues -- -0.56706 -0.53991 -0.53475 -0.51162 -0.48766 Alpha occ. eigenvalues -- -0.44075 -0.26339 -0.25370 Alpha virt. eigenvalues -- 0.09405 0.11095 0.23671 0.29292 0.30374 Alpha virt. eigenvalues -- 0.31647 0.34691 0.34776 0.35831 0.35949 Alpha virt. eigenvalues -- 0.36746 0.39200 0.49027 0.50450 0.54145 Alpha virt. eigenvalues -- 0.58116 0.62194 0.83044 0.86463 0.94837 Alpha virt. eigenvalues -- 0.97396 0.97796 1.02917 1.04007 1.04065 Alpha virt. eigenvalues -- 1.04513 1.04793 1.10764 1.14823 1.21633 Alpha virt. eigenvalues -- 1.24729 1.24827 1.25178 1.30232 1.30922 Alpha virt. eigenvalues -- 1.34837 1.34970 1.35674 1.35686 1.36931 Alpha virt. eigenvalues -- 1.43311 1.45561 1.59683 1.61466 1.76076 Alpha virt. eigenvalues -- 1.76563 1.76832 2.05922 2.11149 2.31836 Alpha virt. eigenvalues -- 2.95082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257880 0.466088 -0.071110 -0.003853 -0.054687 0.034703 2 C 0.466088 5.854963 0.466088 -0.054687 -0.509062 -0.054687 3 C -0.071110 0.466088 5.257880 0.034703 -0.054687 -0.003853 4 C -0.003853 -0.054687 0.034703 5.257880 0.466088 -0.071110 5 C -0.054687 -0.509062 -0.054687 0.466088 5.854963 0.466088 6 C 0.034703 -0.054687 -0.003853 -0.071110 0.466088 5.257880 7 H 0.389082 -0.047373 0.001847 -0.000017 0.000635 -0.001287 8 H -0.045215 0.424361 -0.045215 0.002263 -0.053640 0.002263 9 H 0.002263 -0.053640 0.002263 -0.045215 0.424361 -0.045215 10 H -0.000576 0.001057 0.000114 0.000242 -0.052106 0.392782 11 H -0.001287 0.000635 -0.000017 0.001847 -0.047373 0.389082 12 H 0.392782 -0.052106 0.000242 0.000114 0.001057 -0.000576 13 H 0.001847 -0.047373 0.389082 -0.001287 0.000635 -0.000017 14 H 0.000242 -0.052106 0.392782 -0.000576 0.001057 0.000114 15 H 0.000114 0.001057 -0.000576 0.392782 -0.052106 0.000242 16 H -0.000017 0.000635 -0.001287 0.389082 -0.047373 0.001847 7 8 9 10 11 12 1 C 0.389082 -0.045215 0.002263 -0.000576 -0.001287 0.392782 2 C -0.047373 0.424361 -0.053640 0.001057 0.000635 -0.052106 3 C 0.001847 -0.045215 0.002263 0.000114 -0.000017 0.000242 4 C -0.000017 0.002263 -0.045215 0.000242 0.001847 0.000114 5 C 0.000635 -0.053640 0.424361 -0.052106 -0.047373 0.001057 6 C -0.001287 0.002263 -0.045215 0.392782 0.389082 -0.000576 7 H 0.470728 -0.001332 0.000146 0.000008 -0.000105 -0.026041 8 H -0.001332 0.504935 -0.030766 -0.000106 0.000146 0.002069 9 H 0.000146 -0.030766 0.504935 0.002069 -0.001332 -0.000106 10 H 0.000008 -0.000106 0.002069 0.474416 -0.026041 -0.000151 11 H -0.000105 0.000146 -0.001332 -0.026041 0.470728 0.000008 12 H -0.026041 0.002069 -0.000106 -0.000151 0.000008 0.474416 13 H -0.000048 -0.001332 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002069 -0.000106 -0.000015 0.000001 0.001593 15 H 0.000001 -0.000106 0.002069 0.001593 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001332 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001847 0.000242 0.000114 -0.000017 2 C -0.047373 -0.052106 0.001057 0.000635 3 C 0.389082 0.392782 -0.000576 -0.001287 4 C -0.001287 -0.000576 0.392782 0.389082 5 C 0.000635 0.001057 -0.052106 -0.047373 6 C -0.000017 0.000114 0.000242 0.001847 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001332 0.002069 -0.000106 0.000146 9 H 0.000146 -0.000106 0.002069 -0.001332 10 H 0.000001 -0.000015 0.001593 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001593 -0.000015 0.000001 13 H 0.470728 -0.026041 0.000008 -0.000105 14 H -0.026041 0.474416 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474416 -0.026041 16 H -0.000105 0.000008 -0.026041 0.470728 Mulliken atomic charges: 1 1 C -0.368256 2 C -0.343852 3 C -0.368256 4 C -0.368256 5 C -0.343852 6 C -0.368256 7 H 0.213748 8 H 0.239461 9 H 0.239461 10 H 0.206704 11 H 0.213748 12 H 0.206704 13 H 0.213748 14 H 0.206704 15 H 0.206704 16 H 0.213748 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052195 2 C -0.104391 3 C 0.052195 4 C 0.052195 5 C -0.104391 6 C 0.052195 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3787 Tot= 0.3787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0270 YY= -42.8051 ZZ= -36.9790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9100 YY= -3.8680 ZZ= 1.9580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2390 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4520 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7361 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5330 YYYY= -427.5749 ZZZZ= -91.5366 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0179 XXZZ= -72.5121 YYZZ= -76.9888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264814863568D+02 E-N=-9.906238376807D+02 KE= 2.308188791065D+02 Symmetry A1 KE= 7.409941525023D+01 Symmetry A2 KE= 3.948632453286D+01 Symmetry B1 KE= 4.080012683410D+01 Symmetry B2 KE= 7.643301248929D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033194864 -0.009810574 0.024044923 2 6 -0.120873675 -0.017959651 -0.112391075 3 6 0.020086405 -0.019046038 -0.031781904 4 6 0.035386392 -0.014161759 -0.017987566 5 6 0.117209154 0.058044533 0.102262381 6 6 -0.017894878 -0.004926294 0.037839261 7 1 0.006339664 0.008835265 0.018757113 8 1 -0.056803654 -0.001566677 -0.053954379 9 1 0.053860471 0.033761098 0.045819456 10 1 -0.009695370 -0.011499567 -0.002272285 11 1 -0.020892151 0.000141938 -0.005794861 12 1 0.006405818 -0.006359517 0.012244409 13 1 0.020292562 0.006416751 0.004137604 14 1 0.011407283 -0.007226442 0.007003994 15 1 -0.004693904 -0.012366492 -0.007512700 16 1 -0.006939254 -0.002276576 -0.020414370 ------------------------------------------------------------------- Cartesian Forces: Max 0.120873675 RMS 0.040135455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101249667 RMS 0.036728054 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01780 0.01839 0.01840 0.03200 Eigenvalues --- 0.03253 0.03711 0.03861 0.04987 0.04987 Eigenvalues --- 0.05026 0.05066 0.05114 0.06021 0.07400 Eigenvalues --- 0.07570 0.07668 0.08139 0.08356 0.08820 Eigenvalues --- 0.08820 0.10057 0.10187 0.12547 0.15994 Eigenvalues --- 0.15998 0.17461 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41935 0.426341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D19 D36 1 0.22592 0.22592 0.22143 0.22143 0.22143 D40 D16 D37 D12 D33 1 0.22143 0.21694 0.21694 0.19866 0.19866 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.05457 0.00000 0.05066 2 R2 0.00409 0.00409 0.00000 0.01780 3 R3 0.00301 0.00301 -0.03454 0.01839 4 R4 -0.05457 -0.05457 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07025 0.03200 6 R6 0.57845 0.57845 0.00000 0.03253 7 R7 -0.00409 -0.00409 0.00000 0.03711 8 R8 -0.00301 -0.00301 0.07159 0.03861 9 R9 -0.05457 -0.05457 0.00000 0.04987 10 R10 -0.00301 -0.00301 0.00834 0.04987 11 R11 -0.00409 -0.00409 0.00000 0.05026 12 R12 0.05457 0.05457 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05114 14 R14 0.00301 0.00301 0.00000 0.06021 15 R15 0.00409 0.00409 0.00000 0.07400 16 R16 -0.57845 -0.57845 0.00398 0.07570 17 A1 -0.02574 -0.02574 0.00000 0.07668 18 A2 -0.02439 -0.02439 0.00000 0.08139 19 A3 -0.02790 -0.02790 -0.00665 0.08356 20 A4 0.00000 0.00000 0.00000 0.08820 21 A5 -0.00952 -0.00952 0.00000 0.08820 22 A6 0.00952 0.00952 0.00000 0.10057 23 A7 -0.11263 -0.11263 -0.08475 0.10187 24 A8 0.02574 0.02574 0.00000 0.12547 25 A9 0.02439 0.02439 0.00000 0.15994 26 A10 -0.04003 -0.04003 0.00000 0.15998 27 A11 0.00000 0.00000 0.00000 0.17461 28 A12 0.02790 0.02790 0.06531 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 0.00000 0.00000 -0.00612 0.34436 31 A15 -0.04003 -0.04003 -0.01240 0.34436 32 A16 0.02439 0.02439 -0.00437 0.34436 33 A17 0.02574 0.02574 0.00000 0.34440 34 A18 0.02790 0.02790 -0.00218 0.34441 35 A19 0.00000 0.00000 -0.01115 0.34441 36 A20 0.00952 0.00952 -0.00689 0.34441 37 A21 -0.00952 -0.00952 -0.02978 0.34598 38 A22 -0.02439 -0.02439 -0.00703 0.34598 39 A23 -0.02574 -0.02574 0.00000 0.38202 40 A24 -0.02790 -0.02790 0.00000 0.40613 41 A25 0.11263 0.11263 0.00000 0.41935 42 A26 0.04003 0.04003 -0.07432 0.42634 43 A27 0.00000 0.00000 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00000 0.00000 0.000001000.00000 46 A30 0.04003 0.04003 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16842 0.16842 0.000001000.00000 49 D3 -0.00455 -0.00455 0.000001000.00000 50 D4 -0.00462 -0.00462 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00455 -0.00455 0.000001000.00000 54 D8 0.05528 0.05528 0.000001000.00000 55 D9 0.16842 0.16842 0.000001000.00000 56 D10 -0.00462 -0.00462 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01552 -0.01552 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00835 -0.00835 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01552 0.01552 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00835 0.00835 0.000001000.00000 66 D20 -0.05535 -0.05535 0.000001000.00000 67 D21 -0.05528 -0.05528 0.000001000.00000 68 D22 0.00455 0.00455 0.000001000.00000 69 D23 0.00462 0.00462 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16842 -0.16842 0.000001000.00000 72 D26 0.00455 0.00455 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00462 0.00462 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 -0.01552 -0.01552 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00835 -0.00835 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01552 0.01552 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00835 0.00835 0.000001000.00000 87 D41 -0.05535 -0.05535 0.000001000.00000 88 D42 -0.05528 -0.05528 0.000001000.00000 RFO step: Lambda0=5.065897427D-02 Lambda=-1.27212294D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.07227039 RMS(Int)= 0.00243193 Iteration 2 RMS(Cart)= 0.00310795 RMS(Int)= 0.00051588 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00051583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051583 ClnCor: largest displacement from symmetrization is 4.80D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68124 -0.07432 0.00000 -0.03849 -0.03438 2.64686 R2 2.06601 -0.01450 0.00000 -0.00814 -0.00814 2.05787 R3 2.06592 -0.01329 0.00000 -0.00739 -0.00739 2.05852 R4 2.68124 -0.07432 0.00000 -0.02968 -0.03438 2.64686 R5 2.06333 -0.04328 0.00000 -0.02322 -0.02322 2.04011 R6 4.63942 0.10125 0.00000 0.10828 0.20183 4.84125 R7 2.06601 -0.01450 0.00000 -0.00748 -0.00814 2.05787 R8 2.06592 -0.01329 0.00000 -0.00691 -0.00739 2.05852 R9 2.68124 -0.07432 0.00000 -0.02968 -0.03438 2.64686 R10 2.06592 -0.01329 0.00000 -0.00691 -0.00739 2.05852 R11 2.06601 -0.01450 0.00000 -0.00748 -0.00814 2.05787 R12 2.68124 -0.07432 0.00000 -0.03849 -0.03438 2.64686 R13 2.06333 -0.04328 0.00000 -0.02322 -0.02322 2.04011 R14 2.06592 -0.01329 0.00000 -0.00739 -0.00739 2.05852 R15 2.06601 -0.01450 0.00000 -0.00814 -0.00814 2.05787 R16 4.63942 0.10125 0.00000 0.20173 0.20183 4.84125 A1 2.10956 -0.00611 0.00000 -0.00407 -0.00382 2.10573 A2 2.08286 -0.00966 0.00000 -0.00693 -0.00674 2.07612 A3 1.97354 0.01238 0.00000 0.01132 0.01101 1.98455 A4 2.18585 0.06013 0.00000 0.03721 0.03430 2.22014 A5 2.04863 -0.03020 0.00000 -0.01801 -0.01723 2.03140 A6 2.04863 -0.03020 0.00000 -0.01955 -0.01723 2.03140 A7 1.40866 0.04590 0.00000 0.06214 0.04317 1.45183 A8 2.10956 -0.00611 0.00000 -0.00823 -0.00382 2.10573 A9 2.08286 -0.00966 0.00000 -0.01087 -0.00674 2.07612 A10 1.81132 0.01331 0.00000 0.01721 0.01115 1.82246 A11 1.95548 -0.05514 0.00000 -0.05716 -0.05699 1.89849 A12 1.97354 0.01238 0.00000 0.00682 0.01101 1.98455 A13 1.40866 0.04590 0.00000 0.06214 0.04317 1.45183 A14 1.95548 -0.05514 0.00000 -0.05716 -0.05699 1.89849 A15 1.81132 0.01331 0.00000 0.01721 0.01115 1.82246 A16 2.08286 -0.00966 0.00000 -0.01087 -0.00674 2.07612 A17 2.10956 -0.00611 0.00000 -0.00823 -0.00382 2.10573 A18 1.97354 0.01238 0.00000 0.00682 0.01101 1.98455 A19 2.18585 0.06013 0.00000 0.03721 0.03430 2.22014 A20 2.04863 -0.03020 0.00000 -0.01955 -0.01723 2.03140 A21 2.04863 -0.03020 0.00000 -0.01801 -0.01723 2.03140 A22 2.08286 -0.00966 0.00000 -0.00693 -0.00674 2.07612 A23 2.10956 -0.00611 0.00000 -0.00407 -0.00382 2.10573 A24 1.97354 0.01238 0.00000 0.01132 0.01101 1.98455 A25 1.40866 0.04590 0.00000 0.04394 0.04317 1.45183 A26 1.81132 0.01331 0.00000 0.01074 0.01115 1.82246 A27 1.95548 -0.05514 0.00000 -0.05716 -0.05699 1.89849 A28 1.40866 0.04590 0.00000 0.04394 0.04317 1.45183 A29 1.95548 -0.05514 0.00000 -0.05716 -0.05699 1.89849 A30 1.81132 0.01331 0.00000 0.01074 0.01115 1.82246 D1 -2.63578 -0.02903 0.00000 -0.06201 -0.04009 -2.67587 D2 0.51942 -0.00471 0.00000 -0.02938 -0.02927 0.49015 D3 -0.03012 -0.03254 0.00000 -0.05799 -0.03590 -0.06603 D4 3.12508 -0.00822 0.00000 -0.02536 -0.02508 3.10000 D5 -1.89213 0.07140 0.00000 0.09119 0.07813 -1.81400 D6 2.63578 0.02903 0.00000 0.03478 0.04009 2.67587 D7 0.03012 0.03254 0.00000 0.05873 0.03590 0.06603 D8 1.23585 0.04708 0.00000 0.05858 0.06731 1.30316 D9 -0.51942 0.00471 0.00000 0.00217 0.02927 -0.49015 D10 -3.12508 0.00822 0.00000 0.02611 0.02508 -3.10000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05942 0.00498 0.00000 0.00964 0.00555 2.06497 D13 -2.08884 -0.00173 0.00000 -0.00243 -0.00484 -2.09368 D14 2.08884 0.00173 0.00000 0.00243 0.00484 2.09368 D15 -2.13492 0.00671 0.00000 0.01207 0.01039 -2.12453 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05942 -0.00498 0.00000 -0.00964 -0.00555 -2.06497 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13492 -0.00671 0.00000 -0.01207 -0.01039 2.12453 D20 1.89213 -0.07140 0.00000 -0.09119 -0.07813 1.81400 D21 -1.23585 -0.04708 0.00000 -0.05858 -0.06731 -1.30316 D22 -0.03012 -0.03254 0.00000 -0.05873 -0.03590 -0.06603 D23 3.12508 -0.00822 0.00000 -0.02611 -0.02508 3.10000 D24 -2.63578 -0.02903 0.00000 -0.03478 -0.04009 -2.67587 D25 0.51942 -0.00471 0.00000 -0.00217 -0.02927 0.49015 D26 0.03012 0.03254 0.00000 0.05799 0.03590 0.06603 D27 2.63578 0.02903 0.00000 0.06201 0.04009 2.67587 D28 -3.12508 0.00822 0.00000 0.02536 0.02508 -3.10000 D29 -0.51942 0.00471 0.00000 0.02938 0.02927 -0.49015 D30 1.89213 -0.07140 0.00000 -0.10014 -0.07813 1.81400 D31 -1.23585 -0.04708 0.00000 -0.06751 -0.06731 -1.30316 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05942 -0.00498 0.00000 -0.00714 -0.00555 -2.06497 D34 2.08884 0.00173 0.00000 0.00359 0.00484 2.09368 D35 -2.08884 -0.00173 0.00000 -0.00359 -0.00484 -2.09368 D36 2.13492 -0.00671 0.00000 -0.01072 -0.01039 2.12453 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05942 0.00498 0.00000 0.00714 0.00555 2.06497 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13492 0.00671 0.00000 0.01072 0.01039 -2.12453 D41 -1.89213 0.07140 0.00000 0.10014 0.07813 -1.81400 D42 1.23585 0.04708 0.00000 0.06751 0.06731 1.30316 Item Value Threshold Converged? Maximum Force 0.101250 0.000450 NO RMS Force 0.036728 0.000300 NO Maximum Displacement 0.276430 0.001800 NO RMS Displacement 0.074724 0.001200 NO Predicted change in Energy=-1.224132D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879529 -0.742094 -2.693259 2 6 0 0.192569 -1.134236 -1.537335 3 6 0 -0.840623 -0.443933 -0.890924 4 6 0 1.010773 0.147096 0.778279 5 6 0 1.803702 -0.619907 -0.084751 6 6 0 2.730926 -0.151065 -1.024055 7 1 0 1.332285 -1.484538 -3.348743 8 1 0 0.508512 -2.060944 -1.082492 9 1 0 1.670310 -1.690058 -0.035025 10 1 0 2.927279 0.918818 -1.082553 11 1 0 3.575619 -0.768389 -1.326172 12 1 0 0.569134 0.166017 -3.208637 13 1 0 -1.579897 -0.979758 -0.297430 14 1 0 -1.218878 0.475941 -1.335201 15 1 0 1.139267 1.228741 0.790883 16 1 0 0.663438 -0.263609 1.725142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400661 0.000000 3 C 2.509230 1.400661 0.000000 4 C 3.586008 2.770078 2.561879 0.000000 5 C 2.770078 2.229412 2.770078 1.400661 0.000000 6 C 2.561879 2.770078 3.586008 2.509230 1.400661 7 H 1.088977 2.168609 3.441694 4.449484 3.409320 8 H 2.114613 1.079578 2.114613 2.930900 2.179355 9 H 2.930900 2.179355 2.930900 2.114613 1.079578 10 H 3.089706 3.449710 4.011346 2.780512 2.150747 11 H 3.022998 3.409320 4.449484 3.441694 2.168609 12 H 1.089324 2.150747 2.780512 4.011346 3.449710 13 H 3.441694 2.168609 1.088977 3.022998 3.409320 14 H 2.780512 2.150747 1.089324 3.089706 3.449710 15 H 4.011346 3.449710 3.089706 1.089324 2.150747 16 H 4.449484 3.409320 3.022998 1.088977 2.168609 6 7 8 9 10 6 C 0.000000 7 H 3.022998 0.000000 8 H 2.930900 2.479262 0.000000 9 H 2.114613 3.337248 1.607643 0.000000 10 H 1.089324 3.668207 3.837892 3.079533 0.000000 11 H 1.088977 3.104225 3.337248 2.479262 1.823832 12 H 3.089706 1.823832 3.079533 3.837892 3.263096 13 H 4.449484 4.248072 2.479262 3.337248 4.953347 14 H 4.011346 3.795558 3.079533 3.837892 4.177391 15 H 2.780512 4.953347 3.837892 3.079533 2.608218 16 H 3.441694 5.261400 3.337248 2.479262 3.795558 11 12 13 14 15 11 H 0.000000 12 H 3.668207 0.000000 13 H 5.261400 3.795558 0.000000 14 H 4.953347 2.608218 1.823832 0.000000 15 H 3.795558 4.177391 3.668207 3.263096 0.000000 16 H 4.248072 4.953347 3.104225 3.668207 1.823832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.254615 1.280939 0.189934 2 6 0 0.000000 1.114706 -0.410198 3 6 0 -1.254615 1.280939 0.189934 4 6 0 -1.254615 -1.280939 0.189934 5 6 0 0.000000 -1.114706 -0.410198 6 6 0 1.254615 -1.280939 0.189934 7 1 0 2.124036 1.552113 -0.407093 8 1 0 0.000000 0.803822 -1.444045 9 1 0 0.000000 -0.803822 -1.444045 10 1 0 1.304109 -1.631548 1.220104 11 1 0 2.124036 -1.552113 -0.407093 12 1 0 1.304109 1.631548 1.220104 13 1 0 -2.124036 1.552113 -0.407093 14 1 0 -1.304109 1.631548 1.220104 15 1 0 -1.304109 -1.631548 1.220104 16 1 0 -2.124036 -1.552113 -0.407093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3106756 3.4387425 2.1885115 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 131072 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 222.9068513233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.500647033 A.U. after 11 cycles Convg = 0.7544D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021550655 -0.000212070 0.019343382 2 6 -0.063591135 -0.009112977 -0.059183980 3 6 0.017719835 -0.007018988 -0.021803288 4 6 0.022084337 -0.005625689 -0.017868290 5 6 0.061603639 0.030853478 0.053690565 6 6 -0.017186152 0.001181228 0.023278380 7 1 0.007160757 0.007478782 0.016329595 8 1 -0.019855821 -0.001398854 -0.018719034 9 1 0.018978248 0.010998309 0.016293433 10 1 -0.006554716 -0.009284230 -0.002833432 11 1 -0.018190346 -0.000614158 -0.006526744 12 1 0.006055790 -0.005258525 0.008536093 13 1 0.017730274 0.005646723 0.005255110 14 1 0.007913640 -0.005580554 0.006589483 15 1 -0.004696866 -0.009606259 -0.004780042 16 1 -0.007620829 -0.002446216 -0.017601229 ------------------------------------------------------------------- Cartesian Forces: Max 0.063591135 RMS 0.021482189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043985429 RMS 0.016480477 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00671 0.01807 0.01841 0.01985 0.03177 Eigenvalues --- 0.03379 0.04072 0.05083 0.05139 0.05273 Eigenvalues --- 0.05284 0.05392 0.06054 0.06930 0.07352 Eigenvalues --- 0.07766 0.07805 0.07970 0.08362 0.08465 Eigenvalues --- 0.08565 0.10182 0.12254 0.15991 0.15996 Eigenvalues --- 0.16935 0.17665 0.32701 0.34422 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.38561 0.40319 0.40779 Eigenvalues --- 0.42041 0.583901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D36 D19 D15 1 0.22525 0.22525 0.22127 0.22127 0.22127 D40 D16 D37 D33 D12 1 0.22127 0.21729 0.21729 0.20333 0.20333 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05459 0.05459 0.00000 0.05083 2 R2 0.00409 0.00409 0.00000 0.01807 3 R3 0.00301 0.00301 0.00000 0.01841 4 R4 -0.05459 -0.05459 0.00187 0.01985 5 R5 0.00000 0.00000 0.00000 0.03177 6 R6 0.57938 0.57938 -0.01137 0.03379 7 R7 -0.00409 -0.00409 0.00000 0.04072 8 R8 -0.00301 -0.00301 0.00000 0.00671 9 R9 -0.05459 -0.05459 -0.01557 0.05139 10 R10 -0.00301 -0.00301 0.00000 0.05273 11 R11 -0.00409 -0.00409 0.00000 0.05284 12 R12 0.05459 0.05459 0.00000 0.05392 13 R13 0.00000 0.00000 0.00000 0.06054 14 R14 0.00301 0.00301 0.00462 0.06930 15 R15 0.00409 0.00409 0.00000 0.07352 16 R16 -0.57938 -0.57938 -0.00260 0.07766 17 A1 -0.02913 -0.02913 0.00000 0.07805 18 A2 -0.02197 -0.02197 0.00000 0.07970 19 A3 -0.02727 -0.02727 0.01059 0.08362 20 A4 0.00000 0.00000 0.00000 0.08465 21 A5 -0.00947 -0.00947 0.00000 0.08565 22 A6 0.00947 0.00947 0.00000 0.10182 23 A7 -0.11269 -0.11269 0.00000 0.12254 24 A8 0.02913 0.02913 0.00000 0.15991 25 A9 0.02197 0.02197 0.00000 0.15996 26 A10 -0.04175 -0.04175 -0.02004 0.16935 27 A11 0.00065 0.00065 0.00000 0.17665 28 A12 0.02727 0.02727 0.00575 0.32701 29 A13 -0.11269 -0.11269 -0.01519 0.34422 30 A14 0.00065 0.00065 0.00000 0.34433 31 A15 -0.04175 -0.04175 0.00000 0.34436 32 A16 0.02197 0.02197 0.00000 0.34436 33 A17 0.02913 0.02913 -0.00241 0.34440 34 A18 0.02727 0.02727 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00947 0.00947 0.00000 0.34441 37 A21 -0.00947 -0.00947 0.00000 0.34598 38 A22 -0.02197 -0.02197 0.00000 0.38561 39 A23 -0.02913 -0.02913 -0.01609 0.40319 40 A24 -0.02727 -0.02727 0.00000 0.40779 41 A25 0.11269 0.11269 0.00000 0.42041 42 A26 0.04175 0.04175 0.06730 0.58390 43 A27 -0.00065 -0.00065 0.000001000.00000 44 A28 0.11269 0.11269 0.000001000.00000 45 A29 -0.00065 -0.00065 0.000001000.00000 46 A30 0.04175 0.04175 0.000001000.00000 47 D1 0.16791 0.16791 0.000001000.00000 48 D2 0.16779 0.16779 0.000001000.00000 49 D3 -0.00499 -0.00499 0.000001000.00000 50 D4 -0.00510 -0.00510 0.000001000.00000 51 D5 0.05429 0.05429 0.000001000.00000 52 D6 0.16791 0.16791 0.000001000.00000 53 D7 -0.00499 -0.00499 0.000001000.00000 54 D8 0.05417 0.05417 0.000001000.00000 55 D9 0.16779 0.16779 0.000001000.00000 56 D10 -0.00510 -0.00510 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01300 -0.01300 0.000001000.00000 59 D13 -0.00398 -0.00398 0.000001000.00000 60 D14 0.00398 0.00398 0.000001000.00000 61 D15 -0.00902 -0.00902 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01300 0.01300 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00902 0.00902 0.000001000.00000 66 D20 -0.05429 -0.05429 0.000001000.00000 67 D21 -0.05417 -0.05417 0.000001000.00000 68 D22 0.00499 0.00499 0.000001000.00000 69 D23 0.00510 0.00510 0.000001000.00000 70 D24 -0.16791 -0.16791 0.000001000.00000 71 D25 -0.16779 -0.16779 0.000001000.00000 72 D26 0.00499 0.00499 0.000001000.00000 73 D27 -0.16791 -0.16791 0.000001000.00000 74 D28 0.00510 0.00510 0.000001000.00000 75 D29 -0.16779 -0.16779 0.000001000.00000 76 D30 0.05429 0.05429 0.000001000.00000 77 D31 0.05417 0.05417 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01300 -0.01300 0.000001000.00000 80 D34 -0.00398 -0.00398 0.000001000.00000 81 D35 0.00398 0.00398 0.000001000.00000 82 D36 -0.00902 -0.00902 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01300 0.01300 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00902 0.00902 0.000001000.00000 87 D41 -0.05429 -0.05429 0.000001000.00000 88 D42 -0.05417 -0.05417 0.000001000.00000 RFO step: Lambda0=5.082641820D-02 Lambda=-1.84676873D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04692432 RMS(Int)= 0.00169497 Iteration 2 RMS(Cart)= 0.00178244 RMS(Int)= 0.00074268 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00074267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074267 ClnCor: largest displacement from symmetrization is 4.50D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64686 -0.04399 0.00000 -0.04270 -0.03920 2.60767 R2 2.05787 -0.01195 0.00000 -0.01707 -0.01707 2.04080 R3 2.05852 -0.01015 0.00000 -0.01376 -0.01376 2.04477 R4 2.64686 -0.04399 0.00000 -0.03433 -0.03920 2.60767 R5 2.04011 -0.01250 0.00000 0.00243 0.00242 2.04253 R6 4.84125 0.03350 0.00000 -0.07312 0.01566 4.85691 R7 2.05787 -0.01195 0.00000 -0.01644 -0.01707 2.04080 R8 2.05852 -0.01015 0.00000 -0.01330 -0.01376 2.04477 R9 2.64686 -0.04399 0.00000 -0.03433 -0.03920 2.60767 R10 2.05852 -0.01015 0.00000 -0.01330 -0.01376 2.04477 R11 2.05787 -0.01195 0.00000 -0.01644 -0.01707 2.04080 R12 2.64686 -0.04399 0.00000 -0.04270 -0.03920 2.60767 R13 2.04011 -0.01250 0.00000 0.00243 0.00242 2.04253 R14 2.05852 -0.01015 0.00000 -0.01376 -0.01376 2.04477 R15 2.05787 -0.01195 0.00000 -0.01707 -0.01707 2.04080 R16 4.84125 0.03350 0.00000 0.01581 0.01566 4.85691 A1 2.10573 -0.00278 0.00000 0.00408 0.00460 2.11033 A2 2.07612 -0.00223 0.00000 0.00897 0.00813 2.08425 A3 1.98455 0.00690 0.00000 0.01928 0.01734 2.00189 A4 2.22014 0.01321 0.00000 -0.03281 -0.03581 2.18434 A5 2.03140 -0.00675 0.00000 0.01632 0.01650 2.04790 A6 2.03140 -0.00675 0.00000 0.01487 0.01650 2.04790 A7 1.45183 0.01754 0.00000 0.04441 0.02902 1.48085 A8 2.10573 -0.00278 0.00000 -0.00039 0.00460 2.11033 A9 2.07612 -0.00223 0.00000 0.00560 0.00813 2.08425 A10 1.82246 0.00203 0.00000 -0.04054 -0.04796 1.77450 A11 1.89849 -0.02441 0.00000 -0.04391 -0.04466 1.85383 A12 1.98455 0.00690 0.00000 0.01509 0.01734 2.00189 A13 1.45183 0.01754 0.00000 0.04441 0.02902 1.48085 A14 1.89849 -0.02441 0.00000 -0.04391 -0.04466 1.85383 A15 1.82246 0.00203 0.00000 -0.04054 -0.04796 1.77450 A16 2.07612 -0.00223 0.00000 0.00560 0.00813 2.08425 A17 2.10573 -0.00278 0.00000 -0.00039 0.00460 2.11033 A18 1.98455 0.00690 0.00000 0.01509 0.01734 2.00189 A19 2.22014 0.01321 0.00000 -0.03281 -0.03581 2.18434 A20 2.03140 -0.00675 0.00000 0.01487 0.01650 2.04790 A21 2.03140 -0.00675 0.00000 0.01632 0.01650 2.04790 A22 2.07612 -0.00223 0.00000 0.00897 0.00813 2.08425 A23 2.10573 -0.00278 0.00000 0.00408 0.00460 2.11033 A24 1.98455 0.00690 0.00000 0.01928 0.01734 2.00189 A25 1.45183 0.01754 0.00000 0.02711 0.02902 1.48085 A26 1.82246 0.00203 0.00000 -0.04695 -0.04796 1.77450 A27 1.89849 -0.02441 0.00000 -0.04381 -0.04466 1.85383 A28 1.45183 0.01754 0.00000 0.02711 0.02902 1.48085 A29 1.89849 -0.02441 0.00000 -0.04381 -0.04466 1.85383 A30 1.82246 0.00203 0.00000 -0.04695 -0.04796 1.77450 D1 -2.67587 -0.02031 0.00000 -0.12847 -0.10724 -2.78312 D2 0.49015 -0.00526 0.00000 -0.04538 -0.04527 0.44488 D3 -0.06603 -0.01430 0.00000 -0.05473 -0.03376 -0.09979 D4 3.10000 0.00076 0.00000 0.02836 0.02821 3.12821 D5 -1.81400 0.03282 0.00000 0.08135 0.06850 -1.74550 D6 2.67587 0.02031 0.00000 0.10270 0.10724 2.78312 D7 0.06603 0.01430 0.00000 0.05550 0.03376 0.09979 D8 1.30316 0.01777 0.00000 -0.00172 0.00652 1.30969 D9 -0.49015 0.00526 0.00000 0.01963 0.04527 -0.44488 D10 -3.10000 -0.00076 0.00000 -0.02757 -0.02821 -3.12821 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06497 0.00213 0.00000 0.01813 0.01492 2.07989 D13 -2.09368 -0.00115 0.00000 -0.00930 -0.01007 -2.10375 D14 2.09368 0.00115 0.00000 0.00930 0.01007 2.10375 D15 -2.12453 0.00328 0.00000 0.02744 0.02499 -2.09954 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06497 -0.00213 0.00000 -0.01813 -0.01492 -2.07989 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12453 -0.00328 0.00000 -0.02744 -0.02499 2.09954 D20 1.81400 -0.03282 0.00000 -0.08135 -0.06850 1.74550 D21 -1.30316 -0.01777 0.00000 0.00172 -0.00652 -1.30969 D22 -0.06603 -0.01430 0.00000 -0.05550 -0.03376 -0.09979 D23 3.10000 0.00076 0.00000 0.02757 0.02821 3.12821 D24 -2.67587 -0.02031 0.00000 -0.10270 -0.10724 -2.78312 D25 0.49015 -0.00526 0.00000 -0.01963 -0.04527 0.44488 D26 0.06603 0.01430 0.00000 0.05473 0.03376 0.09979 D27 2.67587 0.02031 0.00000 0.12847 0.10724 2.78312 D28 -3.10000 -0.00076 0.00000 -0.02836 -0.02821 -3.12821 D29 -0.49015 0.00526 0.00000 0.04538 0.04527 -0.44488 D30 1.81400 -0.03282 0.00000 -0.08968 -0.06850 1.74550 D31 -1.30316 -0.01777 0.00000 -0.00660 -0.00652 -1.30969 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06497 -0.00213 0.00000 -0.01614 -0.01492 -2.07989 D34 2.09368 0.00115 0.00000 0.00992 0.01007 2.10375 D35 -2.09368 -0.00115 0.00000 -0.00992 -0.01007 -2.10375 D36 2.12453 -0.00328 0.00000 -0.02605 -0.02499 2.09954 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06497 0.00213 0.00000 0.01614 0.01492 2.07989 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12453 0.00328 0.00000 0.02605 0.02499 -2.09954 D41 -1.81400 0.03282 0.00000 0.08968 0.06850 -1.74550 D42 1.30316 0.01777 0.00000 0.00660 0.00652 1.30969 Item Value Threshold Converged? Maximum Force 0.043985 0.000450 NO RMS Force 0.016480 0.000300 NO Maximum Displacement 0.112303 0.001800 NO RMS Displacement 0.043534 0.001200 NO Predicted change in Energy=-2.798138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856443 -0.742894 -2.673727 2 6 0 0.161373 -1.170737 -1.561070 3 6 0 -0.822906 -0.451806 -0.914146 4 6 0 1.034478 0.141135 0.760456 5 6 0 1.839613 -0.634985 -0.047983 6 6 0 2.713827 -0.149954 -0.999125 7 1 0 1.360258 -1.447965 -3.318185 8 1 0 0.463885 -2.108669 -1.117189 9 1 0 1.720884 -1.707392 0.016111 10 1 0 2.867851 0.917687 -1.084204 11 1 0 3.533402 -0.754223 -1.358897 12 1 0 0.573710 0.185319 -3.152582 13 1 0 -1.542164 -0.944876 -0.277098 14 1 0 -1.160255 0.485874 -1.335775 15 1 0 1.133886 1.218243 0.732603 16 1 0 0.630980 -0.251134 1.682191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379919 0.000000 3 C 2.449708 1.379919 0.000000 4 C 3.550608 2.805851 2.570165 0.000000 5 C 2.805851 2.322273 2.805851 1.379919 0.000000 6 C 2.570165 2.805851 3.550608 2.449708 1.379919 7 H 1.079945 2.145142 3.396755 4.389383 3.403666 8 H 2.107665 1.080861 2.107665 2.985422 2.282011 9 H 2.985422 2.282011 2.985422 2.107665 1.080861 10 H 3.054485 3.451658 3.940320 2.714233 2.131154 11 H 2.982452 3.403666 4.389383 3.396755 2.145142 12 H 1.082044 2.131154 2.714233 3.940320 3.451658 13 H 3.396755 2.145142 1.079945 2.982452 3.403666 14 H 2.714233 2.131154 1.082044 3.054485 3.451658 15 H 3.940320 3.451658 3.054485 1.082044 2.131154 16 H 4.389383 3.403666 2.982452 1.079945 2.145142 6 7 8 9 10 6 C 0.000000 7 H 2.982452 0.000000 8 H 2.985422 2.466658 0.000000 9 H 2.107665 3.363761 1.739379 0.000000 10 H 1.082044 3.586059 3.865097 3.068756 0.000000 11 H 1.079945 3.007099 3.363761 2.466658 1.820356 12 H 3.054485 1.820356 3.068756 3.865097 3.174529 13 H 4.389383 4.233836 2.466658 3.363761 4.854770 14 H 3.940320 3.744686 3.068756 3.865097 4.058989 15 H 2.714233 4.854770 3.865097 3.068756 2.529379 16 H 3.396755 5.193073 3.363761 2.466658 3.744686 11 12 13 14 15 11 H 0.000000 12 H 3.586059 0.000000 13 H 5.193073 3.744686 0.000000 14 H 4.854770 2.529379 1.820356 0.000000 15 H 3.744686 4.058989 3.586059 3.174529 0.000000 16 H 4.233836 4.854770 3.007099 3.586059 1.820356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.224854 1.285082 0.194086 2 6 0 0.000000 1.161136 -0.429249 3 6 0 -1.224854 1.285082 0.194086 4 6 0 -1.224854 -1.285082 0.194086 5 6 0 0.000000 -1.161136 -0.429249 6 6 0 1.224854 -1.285082 0.194086 7 1 0 2.116918 1.503549 -0.374046 8 1 0 0.000000 0.869690 -1.470076 9 1 0 0.000000 -0.869690 -1.470076 10 1 0 1.264689 -1.587264 1.232315 11 1 0 2.116918 -1.503549 -0.374046 12 1 0 1.264689 1.587264 1.232315 13 1 0 -2.116918 1.503549 -0.374046 14 1 0 -1.264689 1.587264 1.232315 15 1 0 -1.264689 -1.587264 1.232315 16 1 0 -2.116918 -1.503549 -0.374046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4411100 3.3761599 2.2074021 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 131072 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 223.9694024099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (B2) (A1) (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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.530984999 A.U. after 10 cycles Convg = 0.5661D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004541013 0.000835365 0.010551182 2 6 -0.043905525 -0.009461935 -0.040338254 3 6 0.010254080 -0.001729131 -0.004950760 4 6 0.004782406 -0.003475876 -0.009883974 5 6 0.043096454 0.018312073 0.038101991 6 6 -0.010012687 -0.000911381 0.005617967 7 1 0.006797607 0.004035520 0.010391772 8 1 -0.015451099 -0.000139070 -0.014723563 9 1 0.014599527 0.009454118 0.012369826 10 1 -0.004012817 -0.005122789 -0.002034343 11 1 -0.011434291 -0.001784726 -0.006045953 12 1 0.003802537 -0.002627861 0.005011914 13 1 0.011299869 0.003255124 0.005674411 14 1 0.004736169 -0.002789691 0.004033678 15 1 -0.003079186 -0.005284620 -0.003012580 16 1 -0.006932030 -0.002565121 -0.010763314 ------------------------------------------------------------------- Cartesian Forces: Max 0.043905525 RMS 0.014140900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025049960 RMS 0.010681660 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00639 0.01382 0.01822 0.01878 0.02292 Eigenvalues --- 0.03256 0.04127 0.04704 0.05033 0.05421 Eigenvalues --- 0.05474 0.05609 0.06100 0.07305 0.07443 Eigenvalues --- 0.07772 0.07924 0.07933 0.08106 0.08378 Eigenvalues --- 0.08429 0.10194 0.12215 0.15936 0.15939 Eigenvalues --- 0.16103 0.17464 0.32530 0.34430 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34488 0.34598 0.38692 0.40695 0.40883 Eigenvalues --- 0.42095 0.554731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D15 D40 D36 1 0.22491 0.22491 0.22199 0.22199 0.22199 D19 D37 D16 D12 D38 1 0.22199 0.21907 0.21907 0.20559 0.20559 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05432 0.05432 0.00000 0.05033 2 R2 0.00409 0.00409 -0.01869 0.01382 3 R3 0.00301 0.00301 0.00000 0.01822 4 R4 -0.05432 -0.05432 0.00000 0.01878 5 R5 0.00000 0.00000 0.01135 0.02292 6 R6 0.57731 0.57731 0.00000 0.03256 7 R7 -0.00409 -0.00409 0.00000 0.04127 8 R8 -0.00301 -0.00301 0.00919 0.04704 9 R9 -0.05432 -0.05432 0.00000 0.00639 10 R10 -0.00301 -0.00301 0.00000 0.05421 11 R11 -0.00409 -0.00409 0.00000 0.05474 12 R12 0.05432 0.05432 0.00000 0.05609 13 R13 0.00000 0.00000 0.00000 0.06100 14 R14 0.00301 0.00301 0.00290 0.07305 15 R15 0.00409 0.00409 0.00000 0.07443 16 R16 -0.57731 -0.57731 -0.00337 0.07772 17 A1 -0.02542 -0.02542 0.00000 0.07924 18 A2 -0.01834 -0.01834 0.00000 0.07933 19 A3 -0.02390 -0.02390 0.00482 0.08106 20 A4 0.00000 0.00000 0.00000 0.08378 21 A5 -0.00943 -0.00943 0.00000 0.08429 22 A6 0.00943 0.00943 0.00000 0.10194 23 A7 -0.11302 -0.11302 0.00000 0.12215 24 A8 0.02542 0.02542 0.00000 0.15936 25 A9 0.01834 0.01834 0.00000 0.15939 26 A10 -0.03909 -0.03909 -0.01323 0.16103 27 A11 -0.00047 -0.00047 0.00000 0.17464 28 A12 0.02390 0.02390 0.00627 0.32530 29 A13 -0.11302 -0.11302 -0.00330 0.34430 30 A14 -0.00047 -0.00047 0.00000 0.34433 31 A15 -0.03909 -0.03909 0.00000 0.34436 32 A16 0.01834 0.01834 0.00000 0.34436 33 A17 0.02542 0.02542 0.00000 0.34440 34 A18 0.02390 0.02390 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00943 0.00943 -0.00695 0.34488 37 A21 -0.00943 -0.00943 0.00000 0.34598 38 A22 -0.01834 -0.01834 0.00000 0.38692 39 A23 -0.02542 -0.02542 0.00000 0.40695 40 A24 -0.02390 -0.02390 -0.00012 0.40883 41 A25 0.11302 0.11302 0.00000 0.42095 42 A26 0.03909 0.03909 -0.04039 0.55473 43 A27 0.00047 0.00047 0.000001000.00000 44 A28 0.11302 0.11302 0.000001000.00000 45 A29 0.00047 0.00047 0.000001000.00000 46 A30 0.03909 0.03909 0.000001000.00000 47 D1 0.16977 0.16977 0.000001000.00000 48 D2 0.16935 0.16935 0.000001000.00000 49 D3 -0.00493 -0.00493 0.000001000.00000 50 D4 -0.00536 -0.00536 0.000001000.00000 51 D5 0.05775 0.05775 0.000001000.00000 52 D6 0.16977 0.16977 0.000001000.00000 53 D7 -0.00493 -0.00493 0.000001000.00000 54 D8 0.05733 0.05733 0.000001000.00000 55 D9 0.16935 0.16935 0.000001000.00000 56 D10 -0.00536 -0.00536 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01285 -0.01285 0.000001000.00000 59 D13 -0.00419 -0.00419 0.000001000.00000 60 D14 0.00419 0.00419 0.000001000.00000 61 D15 -0.00866 -0.00866 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01285 0.01285 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00866 0.00866 0.000001000.00000 66 D20 -0.05775 -0.05775 0.000001000.00000 67 D21 -0.05733 -0.05733 0.000001000.00000 68 D22 0.00493 0.00493 0.000001000.00000 69 D23 0.00536 0.00536 0.000001000.00000 70 D24 -0.16977 -0.16977 0.000001000.00000 71 D25 -0.16935 -0.16935 0.000001000.00000 72 D26 0.00493 0.00493 0.000001000.00000 73 D27 -0.16977 -0.16977 0.000001000.00000 74 D28 0.00536 0.00536 0.000001000.00000 75 D29 -0.16935 -0.16935 0.000001000.00000 76 D30 0.05775 0.05775 0.000001000.00000 77 D31 0.05733 0.05733 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01285 -0.01285 0.000001000.00000 80 D34 -0.00419 -0.00419 0.000001000.00000 81 D35 0.00419 0.00419 0.000001000.00000 82 D36 -0.00866 -0.00866 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01285 0.01285 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00866 0.00866 0.000001000.00000 87 D41 -0.05775 -0.05775 0.000001000.00000 88 D42 -0.05733 -0.05733 0.000001000.00000 RFO step: Lambda0=5.033392525D-02 Lambda=-1.93733493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.07647857 RMS(Int)= 0.00382107 Iteration 2 RMS(Cart)= 0.00438063 RMS(Int)= 0.00149173 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00149162 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00149162 ClnCor: largest displacement from symmetrization is 1.99D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60767 -0.01886 0.00000 0.00285 0.00412 2.61179 R2 2.04080 -0.00566 0.00000 -0.00581 -0.00581 2.03499 R3 2.04477 -0.00547 0.00000 -0.00755 -0.00755 2.03721 R4 2.60767 -0.01886 0.00000 0.00658 0.00412 2.61179 R5 2.04253 -0.01025 0.00000 -0.00612 -0.00612 2.03642 R6 4.85691 0.01869 0.00000 -0.14615 -0.10646 4.75044 R7 2.04080 -0.00566 0.00000 -0.00553 -0.00581 2.03499 R8 2.04477 -0.00547 0.00000 -0.00735 -0.00755 2.03721 R9 2.60767 -0.01886 0.00000 0.00658 0.00412 2.61179 R10 2.04477 -0.00547 0.00000 -0.00735 -0.00755 2.03721 R11 2.04080 -0.00566 0.00000 -0.00553 -0.00581 2.03499 R12 2.60767 -0.01886 0.00000 0.00285 0.00412 2.61179 R13 2.04253 -0.01025 0.00000 -0.00612 -0.00612 2.03642 R14 2.04477 -0.00547 0.00000 -0.00755 -0.00755 2.03721 R15 2.04080 -0.00566 0.00000 -0.00581 -0.00581 2.03499 R16 4.85691 0.01869 0.00000 -0.10645 -0.10646 4.75044 A1 2.11033 -0.00147 0.00000 0.01191 0.01255 2.12288 A2 2.08425 -0.00148 0.00000 0.00561 0.00586 2.09012 A3 2.00189 0.00436 0.00000 0.01637 0.01209 2.01399 A4 2.18434 0.01062 0.00000 -0.03108 -0.03219 2.15215 A5 2.04790 -0.00571 0.00000 0.01283 0.01217 2.06007 A6 2.04790 -0.00571 0.00000 0.01219 0.01217 2.06007 A7 1.48085 0.01386 0.00000 0.06474 0.05984 1.54069 A8 2.11033 -0.00147 0.00000 0.01016 0.01255 2.12288 A9 2.08425 -0.00148 0.00000 0.00434 0.00586 2.09012 A10 1.77450 0.00101 0.00000 -0.05800 -0.06285 1.71165 A11 1.85383 -0.01885 0.00000 -0.07313 -0.07447 1.77936 A12 2.00189 0.00436 0.00000 0.01472 0.01209 2.01399 A13 1.48085 0.01386 0.00000 0.06474 0.05984 1.54069 A14 1.85383 -0.01885 0.00000 -0.07313 -0.07447 1.77936 A15 1.77450 0.00101 0.00000 -0.05800 -0.06285 1.71165 A16 2.08425 -0.00148 0.00000 0.00434 0.00586 2.09012 A17 2.11033 -0.00147 0.00000 0.01016 0.01255 2.12288 A18 2.00189 0.00436 0.00000 0.01472 0.01209 2.01399 A19 2.18434 0.01062 0.00000 -0.03108 -0.03219 2.15215 A20 2.04790 -0.00571 0.00000 0.01219 0.01217 2.06007 A21 2.04790 -0.00571 0.00000 0.01283 0.01217 2.06007 A22 2.08425 -0.00148 0.00000 0.00561 0.00586 2.09012 A23 2.11033 -0.00147 0.00000 0.01191 0.01255 2.12288 A24 2.00189 0.00436 0.00000 0.01637 0.01209 2.01399 A25 1.48085 0.01386 0.00000 0.05697 0.05984 1.54069 A26 1.77450 0.00101 0.00000 -0.06069 -0.06285 1.71165 A27 1.85383 -0.01885 0.00000 -0.07316 -0.07447 1.77936 A28 1.48085 0.01386 0.00000 0.05697 0.05984 1.54069 A29 1.85383 -0.01885 0.00000 -0.07316 -0.07447 1.77936 A30 1.77450 0.00101 0.00000 -0.06069 -0.06285 1.71165 D1 -2.78312 -0.01570 0.00000 -0.16553 -0.15569 -2.93881 D2 0.44488 -0.00417 0.00000 -0.08078 -0.08064 0.36425 D3 -0.09979 -0.01104 0.00000 -0.07693 -0.06759 -0.16738 D4 3.12821 0.00049 0.00000 0.00782 0.00746 3.13567 D5 -1.74550 0.02505 0.00000 0.12479 0.11885 -1.62665 D6 2.78312 0.01570 0.00000 0.15385 0.15569 2.93881 D7 0.09979 0.01104 0.00000 0.07727 0.06759 0.16738 D8 1.30969 0.01352 0.00000 0.04007 0.04379 1.35348 D9 -0.44488 0.00417 0.00000 0.06913 0.08064 -0.36425 D10 -3.12821 -0.00049 0.00000 -0.00745 -0.00746 -3.13567 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07989 0.00126 0.00000 0.01852 0.01582 2.09571 D13 -2.10375 -0.00111 0.00000 -0.02146 -0.02056 -2.12431 D14 2.10375 0.00111 0.00000 0.02146 0.02056 2.12431 D15 -2.09954 0.00237 0.00000 0.03998 0.03637 -2.06317 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07989 -0.00126 0.00000 -0.01852 -0.01582 -2.09571 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09954 -0.00237 0.00000 -0.03998 -0.03637 2.06317 D20 1.74550 -0.02505 0.00000 -0.12479 -0.11885 1.62665 D21 -1.30969 -0.01352 0.00000 -0.04007 -0.04379 -1.35348 D22 -0.09979 -0.01104 0.00000 -0.07727 -0.06759 -0.16738 D23 3.12821 0.00049 0.00000 0.00745 0.00746 3.13567 D24 -2.78312 -0.01570 0.00000 -0.15385 -0.15569 -2.93881 D25 0.44488 -0.00417 0.00000 -0.06913 -0.08064 0.36425 D26 0.09979 0.01104 0.00000 0.07693 0.06759 0.16738 D27 2.78312 0.01570 0.00000 0.16553 0.15569 2.93881 D28 -3.12821 -0.00049 0.00000 -0.00782 -0.00746 -3.13567 D29 -0.44488 0.00417 0.00000 0.08078 0.08064 -0.36425 D30 1.74550 -0.02505 0.00000 -0.12876 -0.11885 1.62665 D31 -1.30969 -0.01352 0.00000 -0.04401 -0.04379 -1.35348 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07989 -0.00126 0.00000 -0.01763 -0.01582 -2.09571 D34 2.10375 0.00111 0.00000 0.02175 0.02056 2.12431 D35 -2.10375 -0.00111 0.00000 -0.02175 -0.02056 -2.12431 D36 2.09954 -0.00237 0.00000 -0.03938 -0.03637 2.06317 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07989 0.00126 0.00000 0.01763 0.01582 2.09571 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09954 0.00237 0.00000 0.03938 0.03637 -2.06317 D41 -1.74550 0.02505 0.00000 0.12876 0.11885 -1.62665 D42 1.30969 0.01352 0.00000 0.04401 0.04379 1.35348 Item Value Threshold Converged? Maximum Force 0.025050 0.000450 NO RMS Force 0.010682 0.000300 NO Maximum Displacement 0.179418 0.001800 NO RMS Displacement 0.074883 0.001200 NO Predicted change in Energy=-2.868040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871303 -0.738764 -2.648438 2 6 0 0.125318 -1.217076 -1.587815 3 6 0 -0.796435 -0.449688 -0.901023 4 6 0 1.020235 0.130255 0.736872 5 6 0 1.881856 -0.656329 -0.004135 6 6 0 2.687973 -0.158821 -1.010543 7 1 0 1.442166 -1.398036 -3.280198 8 1 0 0.377610 -2.185008 -1.186902 9 1 0 1.815828 -1.725879 0.109784 10 1 0 2.778646 0.906849 -1.145859 11 1 0 3.477335 -0.748340 -1.445306 12 1 0 0.639357 0.223915 -3.074624 13 1 0 -1.491697 -0.889497 -0.206168 14 1 0 -1.073248 0.520768 -1.280197 15 1 0 1.066040 1.203702 0.648567 16 1 0 0.543473 -0.239801 1.628724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382099 0.000000 3 C 2.432771 1.382099 0.000000 4 C 3.498243 2.832022 2.513827 0.000000 5 C 2.832022 2.430618 2.832022 1.382099 0.000000 6 C 2.513827 2.832022 3.498243 2.432771 1.382099 7 H 1.076868 2.151975 3.401643 4.318629 3.387631 8 H 2.114578 1.077624 2.114578 3.078038 2.449194 9 H 3.078038 2.449194 3.078038 2.114578 1.077624 10 H 2.933214 3.427321 3.831624 2.690685 2.133376 11 H 2.870370 3.387631 4.318629 3.401643 2.151975 12 H 1.078047 2.133376 2.690685 3.831624 3.427321 13 H 3.401643 2.151975 1.076868 2.870370 3.387631 14 H 2.690685 2.133376 1.078047 2.933214 3.427321 15 H 3.831624 3.427321 2.933214 1.078047 2.133376 16 H 4.318629 3.387631 2.870370 1.076868 2.151975 6 7 8 9 10 6 C 0.000000 7 H 2.870370 0.000000 8 H 3.078038 2.476791 0.000000 9 H 2.114578 3.426235 1.990142 0.000000 10 H 1.078047 3.413807 3.914874 3.071631 0.000000 11 H 1.076868 2.816176 3.426235 2.476791 1.821397 12 H 2.933214 1.821397 3.071631 3.914874 2.960251 13 H 4.318629 4.279699 2.476791 3.426235 4.727125 14 H 3.831624 3.742876 3.071631 3.914874 3.873525 15 H 2.690685 4.727125 3.914874 3.071631 2.498220 16 H 3.401643 5.123151 3.426235 2.476791 3.742876 11 12 13 14 15 11 H 0.000000 12 H 3.413807 0.000000 13 H 5.123151 3.742876 0.000000 14 H 4.727125 2.498220 1.821397 0.000000 15 H 3.742876 3.873525 3.413807 2.960251 0.000000 16 H 4.279699 4.727125 2.816176 3.413807 1.821397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.216386 1.256914 -0.199850 2 6 0 0.000000 1.215309 0.455033 3 6 0 1.216386 1.256914 -0.199850 4 6 0 1.216386 -1.256914 -0.199850 5 6 0 0.000000 -1.215309 0.455033 6 6 0 -1.216386 -1.256914 -0.199850 7 1 0 -2.139850 1.408088 0.333071 8 1 0 0.000000 0.995071 1.509912 9 1 0 0.000000 -0.995071 1.509912 10 1 0 -1.249110 -1.480126 -1.254027 11 1 0 -2.139850 -1.408088 0.333071 12 1 0 -1.249110 1.480126 -1.254027 13 1 0 2.139850 1.408088 0.333071 14 1 0 1.249110 1.480126 -1.254027 15 1 0 1.249110 -1.480126 -1.254027 16 1 0 2.139850 -1.408088 0.333071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4318705 3.4063677 2.2374838 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 131072 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 224.2013689833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A2) (A1) (A1) (B2) (B1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.558792735 A.U. after 12 cycles Convg = 0.2647D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002034328 -0.002252083 0.015400023 2 6 -0.032214823 0.005193105 -0.031605009 3 6 0.014921415 -0.004485855 0.001897244 4 6 -0.000955013 -0.009554154 -0.012416809 5 6 0.029465249 0.024883494 0.024005220 6 6 -0.013842101 -0.007320382 0.001085970 7 1 0.002419624 0.001600928 0.006927273 8 1 -0.008846334 -0.000379418 -0.008380197 9 1 0.008412037 0.005130044 0.007179804 10 1 -0.002244067 -0.002996800 -0.000618110 11 1 -0.007165056 -0.001458830 -0.001714192 12 1 0.001681225 -0.001743713 0.002920900 13 1 0.007228263 0.000767426 0.001888897 14 1 0.002693481 -0.001919171 0.001860283 15 1 -0.001231811 -0.003172259 -0.001678727 16 1 -0.002356416 -0.002292331 -0.006752568 ------------------------------------------------------------------- Cartesian Forces: Max 0.032214823 RMS 0.010890780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017681440 RMS 0.007483830 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00619 0.01639 0.01806 0.01921 0.02172 Eigenvalues --- 0.03388 0.04252 0.04955 0.05465 0.05581 Eigenvalues --- 0.05716 0.05737 0.06344 0.07474 0.07621 Eigenvalues --- 0.07872 0.07885 0.08102 0.08140 0.08177 Eigenvalues --- 0.08246 0.09958 0.12509 0.15767 0.15786 Eigenvalues --- 0.16126 0.17522 0.32478 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34487 0.34598 0.38702 0.40598 0.41061 Eigenvalues --- 0.42169 0.552731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D36 1 0.22328 0.22328 0.22144 0.22144 0.22144 D19 D16 D37 D12 D38 1 0.22144 0.21961 0.21961 0.20691 0.20691 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.05427 0.00000 0.04955 2 R2 0.00409 0.00409 -0.01593 0.01639 3 R3 0.00301 0.00301 0.00000 0.01806 4 R4 -0.05427 -0.05427 0.00000 0.01921 5 R5 0.00000 0.00000 0.00440 0.02172 6 R6 0.57702 0.57702 0.00000 0.03388 7 R7 -0.00409 -0.00409 0.00000 0.04252 8 R8 -0.00301 -0.00301 0.00000 0.00619 9 R9 -0.05427 -0.05427 0.00796 0.05465 10 R10 -0.00301 -0.00301 0.00000 0.05581 11 R11 -0.00409 -0.00409 0.00000 0.05716 12 R12 0.05427 0.05427 0.00000 0.05737 13 R13 0.00000 0.00000 0.00000 0.06344 14 R14 0.00301 0.00301 0.00251 0.07474 15 R15 0.00409 0.00409 0.00000 0.07621 16 R16 -0.57702 -0.57702 0.00000 0.07872 17 A1 -0.02169 -0.02169 0.00257 0.07885 18 A2 -0.01303 -0.01303 0.00000 0.08102 19 A3 -0.01953 -0.01953 0.00000 0.08140 20 A4 0.00000 0.00000 0.00000 0.08177 21 A5 -0.00953 -0.00953 -0.00052 0.08246 22 A6 0.00953 0.00953 0.00000 0.09958 23 A7 -0.11114 -0.11114 0.00000 0.12509 24 A8 0.02169 0.02169 0.00000 0.15767 25 A9 0.01303 0.01303 0.00000 0.15786 26 A10 -0.03737 -0.03737 -0.00856 0.16126 27 A11 -0.00141 -0.00141 0.00000 0.17522 28 A12 0.01953 0.01953 0.00419 0.32478 29 A13 -0.11114 -0.11114 0.00000 0.34433 30 A14 -0.00141 -0.00141 -0.00140 0.34435 31 A15 -0.03737 -0.03737 0.00000 0.34436 32 A16 0.01303 0.01303 0.00000 0.34436 33 A17 0.02169 0.02169 0.00000 0.34440 34 A18 0.01953 0.01953 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00953 0.00953 -0.00427 0.34487 37 A21 -0.00953 -0.00953 0.00000 0.34598 38 A22 -0.01303 -0.01303 0.00000 0.38702 39 A23 -0.02169 -0.02169 0.00000 0.40598 40 A24 -0.01953 -0.01953 -0.00356 0.41061 41 A25 0.11114 0.11114 0.00000 0.42169 42 A26 0.03737 0.03737 -0.02755 0.55273 43 A27 0.00141 0.00141 0.000001000.00000 44 A28 0.11114 0.11114 0.000001000.00000 45 A29 0.00141 0.00141 0.000001000.00000 46 A30 0.03737 0.03737 0.000001000.00000 47 D1 0.17120 0.17120 0.000001000.00000 48 D2 0.17038 0.17038 0.000001000.00000 49 D3 -0.00487 -0.00487 0.000001000.00000 50 D4 -0.00570 -0.00570 0.000001000.00000 51 D5 0.05986 0.05986 0.000001000.00000 52 D6 0.17120 0.17120 0.000001000.00000 53 D7 -0.00487 -0.00487 0.000001000.00000 54 D8 0.05904 0.05904 0.000001000.00000 55 D9 0.17038 0.17038 0.000001000.00000 56 D10 -0.00570 -0.00570 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01199 -0.01199 0.000001000.00000 59 D13 -0.00353 -0.00353 0.000001000.00000 60 D14 0.00353 0.00353 0.000001000.00000 61 D15 -0.00846 -0.00846 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01199 0.01199 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00846 0.00846 0.000001000.00000 66 D20 -0.05986 -0.05986 0.000001000.00000 67 D21 -0.05904 -0.05904 0.000001000.00000 68 D22 0.00487 0.00487 0.000001000.00000 69 D23 0.00570 0.00570 0.000001000.00000 70 D24 -0.17120 -0.17120 0.000001000.00000 71 D25 -0.17038 -0.17038 0.000001000.00000 72 D26 0.00487 0.00487 0.000001000.00000 73 D27 -0.17120 -0.17120 0.000001000.00000 74 D28 0.00570 0.00570 0.000001000.00000 75 D29 -0.17038 -0.17038 0.000001000.00000 76 D30 0.05986 0.05986 0.000001000.00000 77 D31 0.05904 0.05904 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01199 -0.01199 0.000001000.00000 80 D34 -0.00353 -0.00353 0.000001000.00000 81 D35 0.00353 0.00353 0.000001000.00000 82 D36 -0.00846 -0.00846 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01199 0.01199 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00846 0.00846 0.000001000.00000 87 D41 -0.05986 -0.05986 0.000001000.00000 88 D42 -0.05904 -0.05904 0.000001000.00000 RFO step: Lambda0=4.954901371D-02 Lambda=-1.23804167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.06391108 RMS(Int)= 0.00220622 Iteration 2 RMS(Cart)= 0.00306753 RMS(Int)= 0.00067009 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00067004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067004 ClnCor: largest displacement from symmetrization is 8.45D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61179 -0.01710 0.00000 -0.01220 -0.01180 2.59999 R2 2.03499 -0.00376 0.00000 -0.00460 -0.00460 2.03039 R3 2.03721 -0.00307 0.00000 -0.00404 -0.00404 2.03317 R4 2.61179 -0.01710 0.00000 -0.01062 -0.01180 2.59999 R5 2.03642 -0.00485 0.00000 -0.00035 -0.00035 2.03606 R6 4.75044 0.00698 0.00000 -0.17571 -0.15886 4.59159 R7 2.03499 -0.00376 0.00000 -0.00448 -0.00460 2.03039 R8 2.03721 -0.00307 0.00000 -0.00395 -0.00404 2.03317 R9 2.61179 -0.01710 0.00000 -0.01062 -0.01180 2.59999 R10 2.03721 -0.00307 0.00000 -0.00395 -0.00404 2.03317 R11 2.03499 -0.00376 0.00000 -0.00448 -0.00460 2.03039 R12 2.61179 -0.01710 0.00000 -0.01220 -0.01180 2.59999 R13 2.03642 -0.00485 0.00000 -0.00035 -0.00035 2.03606 R14 2.03721 -0.00307 0.00000 -0.00404 -0.00404 2.03317 R15 2.03499 -0.00376 0.00000 -0.00460 -0.00460 2.03039 R16 4.75044 0.00698 0.00000 -0.15886 -0.15886 4.59159 A1 2.12288 -0.00153 0.00000 -0.00277 -0.00248 2.12039 A2 2.09012 -0.00061 0.00000 0.00038 0.00114 2.09126 A3 2.01399 0.00251 0.00000 0.01073 0.00936 2.02335 A4 2.15215 0.00677 0.00000 -0.01978 -0.02038 2.13177 A5 2.06007 -0.00394 0.00000 0.00434 0.00337 2.06344 A6 2.06007 -0.00394 0.00000 0.00406 0.00337 2.06344 A7 1.54069 0.00976 0.00000 0.06191 0.05997 1.60066 A8 2.12288 -0.00153 0.00000 -0.00340 -0.00248 2.12039 A9 2.09012 -0.00061 0.00000 0.00000 0.00114 2.09126 A10 1.71165 0.00151 0.00000 -0.02685 -0.02876 1.68288 A11 1.77936 -0.01296 0.00000 -0.05701 -0.05756 1.72180 A12 2.01399 0.00251 0.00000 0.01016 0.00936 2.02335 A13 1.54069 0.00976 0.00000 0.06191 0.05997 1.60066 A14 1.77936 -0.01296 0.00000 -0.05701 -0.05756 1.72180 A15 1.71165 0.00151 0.00000 -0.02685 -0.02876 1.68288 A16 2.09012 -0.00061 0.00000 0.00000 0.00114 2.09126 A17 2.12288 -0.00153 0.00000 -0.00340 -0.00248 2.12039 A18 2.01399 0.00251 0.00000 0.01016 0.00936 2.02335 A19 2.15215 0.00677 0.00000 -0.01978 -0.02038 2.13177 A20 2.06007 -0.00394 0.00000 0.00406 0.00337 2.06344 A21 2.06007 -0.00394 0.00000 0.00434 0.00337 2.06344 A22 2.09012 -0.00061 0.00000 0.00038 0.00114 2.09126 A23 2.12288 -0.00153 0.00000 -0.00277 -0.00248 2.12039 A24 2.01399 0.00251 0.00000 0.01073 0.00936 2.02335 A25 1.54069 0.00976 0.00000 0.05866 0.05997 1.60066 A26 1.71165 0.00151 0.00000 -0.02794 -0.02876 1.68288 A27 1.77936 -0.01296 0.00000 -0.05706 -0.05756 1.72180 A28 1.54069 0.00976 0.00000 0.05866 0.05997 1.60066 A29 1.77936 -0.01296 0.00000 -0.05706 -0.05756 1.72180 A30 1.71165 0.00151 0.00000 -0.02794 -0.02876 1.68288 D1 -2.93881 -0.00997 0.00000 -0.11098 -0.10677 -3.04558 D2 0.36425 -0.00144 0.00000 -0.02782 -0.02775 0.33650 D3 -0.16738 -0.00829 0.00000 -0.08229 -0.07844 -0.24583 D4 3.13567 0.00024 0.00000 0.00087 0.00057 3.13624 D5 -1.62665 0.01768 0.00000 0.11248 0.10992 -1.51673 D6 2.93881 0.00997 0.00000 0.10598 0.10677 3.04558 D7 0.16738 0.00829 0.00000 0.08243 0.07844 0.24583 D8 1.35348 0.00915 0.00000 0.02934 0.03090 1.38439 D9 -0.36425 0.00144 0.00000 0.02285 0.02775 -0.33650 D10 -3.13567 -0.00024 0.00000 -0.00070 -0.00057 -3.13624 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09571 0.00045 0.00000 0.00906 0.00769 2.10340 D13 -2.12431 0.00002 0.00000 -0.00432 -0.00419 -2.12850 D14 2.12431 -0.00002 0.00000 0.00432 0.00419 2.12850 D15 -2.06317 0.00043 0.00000 0.01339 0.01188 -2.05129 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09571 -0.00045 0.00000 -0.00906 -0.00769 -2.10340 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06317 -0.00043 0.00000 -0.01339 -0.01188 2.05129 D20 1.62665 -0.01768 0.00000 -0.11248 -0.10992 1.51673 D21 -1.35348 -0.00915 0.00000 -0.02934 -0.03090 -1.38439 D22 -0.16738 -0.00829 0.00000 -0.08243 -0.07844 -0.24583 D23 3.13567 0.00024 0.00000 0.00070 0.00057 3.13624 D24 -2.93881 -0.00997 0.00000 -0.10598 -0.10677 -3.04558 D25 0.36425 -0.00144 0.00000 -0.02285 -0.02775 0.33650 D26 0.16738 0.00829 0.00000 0.08229 0.07844 0.24583 D27 2.93881 0.00997 0.00000 0.11098 0.10677 3.04558 D28 -3.13567 -0.00024 0.00000 -0.00087 -0.00057 -3.13624 D29 -0.36425 0.00144 0.00000 0.02782 0.02775 -0.33650 D30 1.62665 -0.01768 0.00000 -0.11422 -0.10992 1.51673 D31 -1.35348 -0.00915 0.00000 -0.03107 -0.03090 -1.38439 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09571 -0.00045 0.00000 -0.00871 -0.00769 -2.10340 D34 2.12431 -0.00002 0.00000 0.00443 0.00419 2.12850 D35 -2.12431 0.00002 0.00000 -0.00443 -0.00419 -2.12850 D36 2.06317 -0.00043 0.00000 -0.01314 -0.01188 2.05129 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09571 0.00045 0.00000 0.00871 0.00769 2.10340 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06317 0.00043 0.00000 0.01314 0.01188 -2.05129 D41 -1.62665 0.01768 0.00000 0.11422 0.10992 -1.51673 D42 1.35348 0.00915 0.00000 0.03107 0.03090 1.38439 Item Value Threshold Converged? Maximum Force 0.017681 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.161353 0.001800 NO RMS Displacement 0.063045 0.001200 NO Predicted change in Energy=-1.701653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893470 -0.729430 -2.611820 2 6 0 0.096936 -1.237337 -1.611551 3 6 0 -0.757521 -0.443257 -0.881952 4 6 0 0.998399 0.117293 0.701171 5 6 0 1.912227 -0.657834 0.025100 6 6 0 2.649390 -0.168881 -1.028698 7 1 0 1.491710 -1.370399 -3.232852 8 1 0 0.307092 -2.229170 -1.246898 9 1 0 1.890193 -1.723790 0.180412 10 1 0 2.693261 0.891667 -1.204469 11 1 0 3.421328 -0.754399 -1.493125 12 1 0 0.703413 0.256439 -2.998499 13 1 0 -1.437590 -0.862651 -0.163602 14 1 0 -0.989132 0.549815 -1.225091 15 1 0 1.000716 1.185043 0.568939 16 1 0 0.492027 -0.246651 1.576125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375854 0.000000 3 C 2.408342 1.375854 0.000000 4 C 3.421090 2.827780 2.429763 0.000000 5 C 2.827780 2.511917 2.827780 1.375854 0.000000 6 C 2.429763 2.827780 3.421090 2.408342 1.375854 7 H 1.074436 2.142829 3.383100 4.234751 3.361373 8 H 2.110941 1.077437 2.110941 3.127102 2.581382 9 H 3.127102 2.581382 3.127102 2.110941 1.077437 10 H 2.801400 3.382200 3.714019 2.665272 2.126689 11 H 2.764447 3.361373 4.234751 3.383100 2.142829 12 H 1.075909 2.126689 2.665272 3.714019 3.382200 13 H 3.383100 2.142829 1.074436 2.764447 3.361373 14 H 2.665272 2.126689 1.075909 2.801400 3.382200 15 H 3.714019 3.382200 2.801400 1.075909 2.126689 16 H 4.234751 3.361373 2.764447 1.074436 2.142829 6 7 8 9 10 6 C 0.000000 7 H 2.764447 0.000000 8 H 3.127102 2.466743 0.000000 9 H 2.110941 3.454568 2.190623 0.000000 10 H 1.075909 3.267262 3.928769 3.066501 0.000000 11 H 1.074436 2.670118 3.454568 2.466743 1.822892 12 H 2.801400 1.822892 3.066501 3.928769 2.753462 13 H 4.234751 4.273044 2.466743 3.454568 4.607057 14 H 3.714019 3.724635 3.066501 3.928769 3.698284 15 H 2.665272 4.607057 3.928769 3.066501 2.468958 16 H 3.383100 5.038693 3.454568 2.466743 3.724635 11 12 13 14 15 11 H 0.000000 12 H 3.267262 0.000000 13 H 5.038693 3.724635 0.000000 14 H 4.607057 2.468958 1.822892 0.000000 15 H 3.724635 3.698284 3.267262 2.753462 0.000000 16 H 4.273044 4.607057 2.670118 3.267262 1.822892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.204171 1.214882 -0.201278 2 6 0 0.000000 1.255959 0.462995 3 6 0 1.204171 1.214882 -0.201278 4 6 0 1.204171 -1.214882 -0.201278 5 6 0 0.000000 -1.255959 0.462995 6 6 0 -1.204171 -1.214882 -0.201278 7 1 0 -2.136522 1.335059 0.319002 8 1 0 0.000000 1.095312 1.528388 9 1 0 0.000000 -1.095312 1.528388 10 1 0 -1.234479 -1.376731 -1.264512 11 1 0 -2.136522 -1.335059 0.319002 12 1 0 -1.234479 1.376731 -1.264512 13 1 0 2.136522 1.335059 0.319002 14 1 0 1.234479 1.376731 -1.264512 15 1 0 1.234479 -1.376731 -1.264512 16 1 0 2.136522 -1.335059 0.319002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4805336 3.4951218 2.2961930 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 131072 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 225.8395529524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.575835053 A.U. after 10 cycles Convg = 0.9113D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008431634 -0.002392521 0.011315270 2 6 -0.021673875 0.006115396 -0.021697276 3 6 0.011260298 -0.002882825 0.008351465 4 6 -0.007404648 -0.008841314 -0.008476692 5 6 0.019358262 0.019214258 0.015296950 6 6 -0.010233311 -0.008351010 -0.005512887 7 1 0.000584990 0.000624258 0.003217641 8 1 -0.006705268 -0.000252459 -0.006357761 9 1 0.006369842 0.003921563 0.005430648 10 1 -0.000782006 -0.001674505 -0.000374412 11 1 -0.003264306 -0.000604569 -0.000252851 12 1 0.000945747 -0.001122947 0.001183316 13 1 0.003305617 0.000152680 0.000367034 14 1 0.001039227 -0.001139151 0.001085370 15 1 -0.000688526 -0.001690709 -0.000472358 16 1 -0.000543679 -0.001076146 -0.003103458 ------------------------------------------------------------------- Cartesian Forces: Max 0.021697276 RMS 0.007911905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013166152 RMS 0.004971176 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00605 0.01132 0.01750 0.01945 0.02239 Eigenvalues --- 0.03574 0.04275 0.04472 0.05675 0.05680 Eigenvalues --- 0.05683 0.05924 0.06723 0.07472 0.07752 Eigenvalues --- 0.07819 0.07862 0.07937 0.07979 0.08378 Eigenvalues --- 0.08509 0.09567 0.13113 0.15498 0.15534 Eigenvalues --- 0.16183 0.17755 0.32396 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34494 0.34598 0.38647 0.40514 0.41165 Eigenvalues --- 0.42626 0.551451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.22196 0.22196 0.22041 0.22041 0.22041 D15 D37 D16 D33 D17 1 0.22041 0.21886 0.21886 0.20800 0.20800 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9471 Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.00015 0.00000 0.04275 2 R2 0.00409 0.00000 -0.02517 0.01132 3 R3 0.00301 0.00000 0.00000 0.01750 4 R4 -0.05427 -0.00015 0.00000 0.01945 5 R5 0.00000 0.00000 0.00667 0.02239 6 R6 0.57718 0.47320 0.00000 0.03574 7 R7 -0.00409 0.00000 0.00000 0.00605 8 R8 -0.00301 0.00000 0.00000 0.04472 9 R9 -0.05427 -0.00015 0.00000 0.05675 10 R10 -0.00301 0.00000 -0.01067 0.05680 11 R11 -0.00409 0.00000 0.00000 0.05683 12 R12 0.05427 0.00015 0.00000 0.05924 13 R13 0.00000 0.00000 0.00000 0.06723 14 R14 0.00301 0.00000 0.00397 0.07472 15 R15 0.00409 0.00000 0.00000 0.07752 16 R16 -0.57718 -0.47320 0.00000 0.07819 17 A1 -0.02217 -0.00346 0.00000 0.07862 18 A2 -0.01061 -0.03005 -0.00181 0.07937 19 A3 -0.01754 -0.02550 0.00000 0.07979 20 A4 0.00000 0.00000 0.00000 0.08378 21 A5 -0.00952 0.00852 0.00037 0.08509 22 A6 0.00952 -0.00852 0.00000 0.09567 23 A7 -0.11042 -0.09104 0.00000 0.13113 24 A8 0.02217 0.00346 0.00000 0.15498 25 A9 0.01061 0.03005 0.00000 0.15534 26 A10 -0.03753 -0.10706 -0.01136 0.16183 27 A11 -0.00180 0.02102 0.00000 0.17755 28 A12 0.01754 0.02550 0.00841 0.32396 29 A13 -0.11042 -0.09104 -0.00140 0.34436 30 A14 -0.00180 0.02102 0.00000 0.34436 31 A15 -0.03753 -0.10706 0.00000 0.34436 32 A16 0.01061 0.03005 0.00000 0.34436 33 A17 0.02217 0.00346 0.00000 0.34441 34 A18 0.01754 0.02550 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00952 -0.00852 -0.00476 0.34494 37 A21 -0.00952 0.00852 0.00000 0.34598 38 A22 -0.01061 -0.03005 0.00000 0.38647 39 A23 -0.02217 -0.00346 0.00000 0.40514 40 A24 -0.01754 -0.02550 0.00372 0.41165 41 A25 0.11042 0.09104 0.00000 0.42626 42 A26 0.03753 0.10706 -0.03355 0.55145 43 A27 0.00180 -0.02102 0.000001000.00000 44 A28 0.11042 0.09104 0.000001000.00000 45 A29 0.00180 -0.02102 0.000001000.00000 46 A30 0.03753 0.10706 0.000001000.00000 47 D1 0.17138 0.23286 0.000001000.00000 48 D2 0.17013 0.23399 0.000001000.00000 49 D3 -0.00476 0.02522 0.000001000.00000 50 D4 -0.00601 0.02634 0.000001000.00000 51 D5 0.06094 0.05024 0.000001000.00000 52 D6 0.17138 0.23286 0.000001000.00000 53 D7 -0.00476 0.02522 0.000001000.00000 54 D8 0.05969 0.05137 0.000001000.00000 55 D9 0.17013 0.23399 0.000001000.00000 56 D10 -0.00601 0.02634 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01086 0.01555 0.000001000.00000 59 D13 -0.00177 0.02156 0.000001000.00000 60 D14 0.00177 -0.02156 0.000001000.00000 61 D15 -0.00909 -0.00601 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01086 -0.01555 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00909 0.00601 0.000001000.00000 66 D20 -0.06094 -0.05024 0.000001000.00000 67 D21 -0.05969 -0.05137 0.000001000.00000 68 D22 0.00476 -0.02522 0.000001000.00000 69 D23 0.00601 -0.02634 0.000001000.00000 70 D24 -0.17138 -0.23286 0.000001000.00000 71 D25 -0.17013 -0.23399 0.000001000.00000 72 D26 0.00476 -0.02522 0.000001000.00000 73 D27 -0.17138 -0.23286 0.000001000.00000 74 D28 0.00601 -0.02634 0.000001000.00000 75 D29 -0.17013 -0.23399 0.000001000.00000 76 D30 0.06094 0.05024 0.000001000.00000 77 D31 0.05969 0.05137 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01086 0.01555 0.000001000.00000 80 D34 -0.00177 0.02156 0.000001000.00000 81 D35 0.00177 -0.02156 0.000001000.00000 82 D36 -0.00909 -0.00601 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01086 -0.01555 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00909 0.00601 0.000001000.00000 87 D41 -0.06094 -0.05024 0.000001000.00000 88 D42 -0.05969 -0.05137 0.000001000.00000 RFO step: Lambda0=4.274948210D-02 Lambda=-2.36440122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.06061373 RMS(Int)= 0.00184440 Iteration 2 RMS(Cart)= 0.00278818 RMS(Int)= 0.00038787 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00038784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038784 ClnCor: largest displacement from symmetrization is 5.04D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59999 -0.00667 0.00000 0.00170 0.00170 2.60169 R2 2.03039 -0.00191 0.00000 -0.00278 -0.00278 2.02761 R3 2.03317 -0.00162 0.00000 -0.00261 -0.00261 2.03057 R4 2.59999 -0.00667 0.00000 0.00170 0.00170 2.60169 R5 2.03606 -0.00323 0.00000 0.00034 0.00034 2.03641 R6 4.59159 0.00195 0.00000 -0.17624 -0.17624 4.41535 R7 2.03039 -0.00191 0.00000 -0.00278 -0.00278 2.02761 R8 2.03317 -0.00162 0.00000 -0.00261 -0.00261 2.03057 R9 2.59999 -0.00667 0.00000 0.00170 0.00170 2.60169 R10 2.03317 -0.00162 0.00000 -0.00261 -0.00261 2.03057 R11 2.03039 -0.00191 0.00000 -0.00278 -0.00278 2.02761 R12 2.59999 -0.00667 0.00000 0.00170 0.00170 2.60169 R13 2.03606 -0.00323 0.00000 0.00034 0.00034 2.03641 R14 2.03317 -0.00162 0.00000 -0.00261 -0.00261 2.03057 R15 2.03039 -0.00191 0.00000 -0.00278 -0.00278 2.02761 R16 4.59159 0.00195 0.00000 -0.17624 -0.17624 4.41535 A1 2.12039 -0.00105 0.00000 -0.00196 -0.00230 2.11809 A2 2.09126 -0.00018 0.00000 -0.00029 0.00067 2.09193 A3 2.02335 0.00110 0.00000 0.00261 0.00200 2.02535 A4 2.13177 0.00631 0.00000 -0.00673 -0.00728 2.12449 A5 2.06344 -0.00369 0.00000 -0.00297 -0.00354 2.05990 A6 2.06344 -0.00369 0.00000 -0.00297 -0.00354 2.05990 A7 1.60066 0.00704 0.00000 0.05850 0.05853 1.65919 A8 2.12039 -0.00105 0.00000 -0.00196 -0.00230 2.11809 A9 2.09126 -0.00018 0.00000 -0.00029 0.00067 2.09193 A10 1.68288 0.00245 0.00000 -0.00569 -0.00587 1.67701 A11 1.72180 -0.00950 0.00000 -0.05662 -0.05670 1.66510 A12 2.02335 0.00110 0.00000 0.00261 0.00200 2.02535 A13 1.60066 0.00704 0.00000 0.05850 0.05853 1.65919 A14 1.72180 -0.00950 0.00000 -0.05662 -0.05670 1.66510 A15 1.68288 0.00245 0.00000 -0.00569 -0.00587 1.67701 A16 2.09126 -0.00018 0.00000 -0.00029 0.00067 2.09193 A17 2.12039 -0.00105 0.00000 -0.00196 -0.00230 2.11809 A18 2.02335 0.00110 0.00000 0.00261 0.00200 2.02535 A19 2.13177 0.00631 0.00000 -0.00673 -0.00728 2.12449 A20 2.06344 -0.00369 0.00000 -0.00297 -0.00354 2.05990 A21 2.06344 -0.00369 0.00000 -0.00297 -0.00354 2.05990 A22 2.09126 -0.00018 0.00000 -0.00029 0.00067 2.09193 A23 2.12039 -0.00105 0.00000 -0.00196 -0.00230 2.11809 A24 2.02335 0.00110 0.00000 0.00261 0.00200 2.02535 A25 1.60066 0.00704 0.00000 0.05850 0.05853 1.65919 A26 1.68288 0.00245 0.00000 -0.00569 -0.00587 1.67701 A27 1.72180 -0.00950 0.00000 -0.05662 -0.05670 1.66510 A28 1.60066 0.00704 0.00000 0.05850 0.05853 1.65919 A29 1.72180 -0.00950 0.00000 -0.05662 -0.05670 1.66510 A30 1.68288 0.00245 0.00000 -0.00569 -0.00587 1.67701 D1 -3.04558 -0.00601 0.00000 -0.07611 -0.07607 -3.12164 D2 0.33650 -0.00027 0.00000 -0.01460 -0.01462 0.32188 D3 -0.24583 -0.00626 0.00000 -0.07437 -0.07440 -0.32023 D4 3.13624 -0.00051 0.00000 -0.01287 -0.01295 3.12329 D5 -1.51673 0.01317 0.00000 0.10567 0.10559 -1.41114 D6 3.04558 0.00601 0.00000 0.07611 0.07607 3.12164 D7 0.24583 0.00626 0.00000 0.07437 0.07440 0.32023 D8 1.38439 0.00742 0.00000 0.04416 0.04414 1.42852 D9 -0.33650 0.00027 0.00000 0.01460 0.01462 -0.32188 D10 -3.13624 0.00051 0.00000 0.01287 0.01295 -3.12329 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10340 0.00000 0.00000 0.00403 0.00308 2.10648 D13 -2.12850 -0.00026 0.00000 -0.00626 -0.00660 -2.13510 D14 2.12850 0.00026 0.00000 0.00626 0.00660 2.13510 D15 -2.05129 0.00026 0.00000 0.01029 0.00968 -2.04160 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10340 0.00000 0.00000 -0.00403 -0.00308 -2.10648 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05129 -0.00026 0.00000 -0.01029 -0.00968 2.04160 D20 1.51673 -0.01317 0.00000 -0.10567 -0.10559 1.41114 D21 -1.38439 -0.00742 0.00000 -0.04416 -0.04414 -1.42852 D22 -0.24583 -0.00626 0.00000 -0.07437 -0.07440 -0.32023 D23 3.13624 -0.00051 0.00000 -0.01287 -0.01295 3.12329 D24 -3.04558 -0.00601 0.00000 -0.07611 -0.07607 -3.12164 D25 0.33650 -0.00027 0.00000 -0.01460 -0.01462 0.32188 D26 0.24583 0.00626 0.00000 0.07437 0.07440 0.32023 D27 3.04558 0.00601 0.00000 0.07611 0.07607 3.12164 D28 -3.13624 0.00051 0.00000 0.01287 0.01295 -3.12329 D29 -0.33650 0.00027 0.00000 0.01460 0.01462 -0.32188 D30 1.51673 -0.01317 0.00000 -0.10567 -0.10559 1.41114 D31 -1.38439 -0.00742 0.00000 -0.04416 -0.04414 -1.42852 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10340 0.00000 0.00000 -0.00403 -0.00308 -2.10648 D34 2.12850 0.00026 0.00000 0.00626 0.00660 2.13510 D35 -2.12850 -0.00026 0.00000 -0.00626 -0.00660 -2.13510 D36 2.05129 -0.00026 0.00000 -0.01029 -0.00968 2.04160 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10340 0.00000 0.00000 0.00403 0.00308 2.10648 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05129 0.00026 0.00000 0.01029 0.00968 -2.04160 D41 -1.51673 0.01317 0.00000 0.10567 0.10559 -1.41114 D42 1.38439 0.00742 0.00000 0.04416 0.04414 1.42852 Item Value Threshold Converged? Maximum Force 0.013166 0.000450 NO RMS Force 0.004971 0.000300 NO Maximum Displacement 0.153058 0.001800 NO RMS Displacement 0.060611 0.001200 NO Predicted change in Energy=-1.194647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926278 -0.721074 -2.579600 2 6 0 0.072281 -1.242889 -1.634163 3 6 0 -0.722457 -0.435292 -0.852095 4 6 0 0.966066 0.103742 0.670264 5 6 0 1.936470 -0.647776 0.046574 6 6 0 2.614802 -0.182040 -1.057242 7 1 0 1.529750 -1.356779 -3.198433 8 1 0 0.231888 -2.259297 -1.313689 9 1 0 1.966483 -1.705555 0.250207 10 1 0 2.618616 0.869459 -1.278484 11 1 0 3.382680 -0.765260 -1.527847 12 1 0 0.783843 0.283737 -2.932701 13 1 0 -1.399189 -0.849093 -0.129562 14 1 0 -0.915052 0.578213 -1.152640 15 1 0 0.919721 1.163936 0.501576 16 1 0 0.453741 -0.257575 1.541025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376754 0.000000 3 C 2.405052 1.376754 0.000000 4 C 3.353136 2.814720 2.336503 0.000000 5 C 2.814720 2.579580 2.814720 1.376754 0.000000 6 C 2.336503 2.814720 3.353136 2.405052 1.376754 7 H 1.072964 2.141057 3.380366 4.173449 3.346367 8 H 2.109701 1.077620 2.109701 3.171599 2.711625 9 H 3.171599 2.711625 3.171599 2.109701 1.077620 10 H 2.662087 3.327513 3.612057 2.667370 2.126759 11 H 2.672461 3.346367 4.173449 3.380366 2.141057 12 H 1.074529 2.126759 2.667370 3.612057 3.327513 13 H 3.380366 2.141057 1.072964 2.672461 3.346367 14 H 2.667370 2.126759 1.074529 2.662087 3.327513 15 H 3.612057 3.327513 2.662087 1.074529 2.126759 16 H 4.173449 3.346367 2.672461 1.072964 2.141057 6 7 8 9 10 6 C 0.000000 7 H 2.672461 0.000000 8 H 3.171599 2.459928 0.000000 9 H 2.109701 3.493637 2.400254 0.000000 10 H 1.074529 3.134959 3.935330 3.064779 0.000000 11 H 1.072964 2.564002 3.493637 2.459928 1.821615 12 H 2.662087 1.821615 3.064779 3.935330 2.538877 13 H 4.173449 4.272517 2.459928 3.493637 4.518429 14 H 3.612057 3.729145 3.064779 3.935330 3.547883 15 H 2.667370 4.518429 3.935330 3.064779 2.478220 16 H 3.380366 4.982821 3.493637 2.459928 3.729145 11 12 13 14 15 11 H 0.000000 12 H 3.134959 0.000000 13 H 4.982821 3.729145 0.000000 14 H 4.518429 2.478220 1.821615 0.000000 15 H 3.729145 3.547883 3.134959 2.538877 0.000000 16 H 4.272517 4.518429 2.564002 3.134959 1.821615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.202526 1.168251 -0.199251 2 6 0 0.000000 1.289790 0.460000 3 6 0 1.202526 1.168251 -0.199251 4 6 0 1.202526 -1.168251 -0.199251 5 6 0 0.000000 -1.289790 0.460000 6 6 0 -1.202526 -1.168251 -0.199251 7 1 0 -2.136258 1.282001 0.316944 8 1 0 0.000000 1.200127 1.533883 9 1 0 0.000000 -1.200127 1.533883 10 1 0 -1.239110 -1.269438 -1.268379 11 1 0 -2.136258 -1.282001 0.316944 12 1 0 -1.239110 1.269438 -1.268379 13 1 0 2.136258 1.282001 0.316944 14 1 0 1.239110 1.269438 -1.268379 15 1 0 1.239110 -1.269438 -1.268379 16 1 0 2.136258 -1.282001 0.316944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4879266 3.6080003 2.3455862 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 131072 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 227.1522608910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.587683469 A.U. after 10 cycles Convg = 0.7528D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008424251 -0.002542102 0.011393881 2 6 -0.015000821 0.007293818 -0.015523443 3 6 0.011312902 -0.003042804 0.008367223 4 6 -0.007368485 -0.009006542 -0.008475757 5 6 0.012854307 0.016186128 0.009590503 6 6 -0.010257136 -0.008505840 -0.005449098 7 1 -0.000781269 -0.000258947 0.000750424 8 1 -0.005329349 0.000115265 -0.005105413 9 1 0.005006628 0.003414863 0.004213416 10 1 0.000436299 -0.000535650 0.000380516 11 1 -0.000585573 -0.000196474 0.000926862 12 1 -0.000199149 -0.000738507 -0.000192399 13 1 0.000649885 -0.000507015 -0.000749104 14 1 -0.000321759 -0.000717254 -0.000063930 15 1 0.000313688 -0.000514397 0.000508984 16 1 0.000845581 -0.000444542 -0.000572666 ------------------------------------------------------------------- Cartesian Forces: Max 0.016186128 RMS 0.006428806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009757643 RMS 0.003614371 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01342 0.01668 0.01967 0.02258 Eigenvalues --- 0.03740 0.04238 0.04737 0.05575 0.05727 Eigenvalues --- 0.05923 0.06040 0.06800 0.07282 0.07429 Eigenvalues --- 0.07928 0.07931 0.07955 0.08006 0.08650 Eigenvalues --- 0.08759 0.09126 0.13842 0.15254 0.15278 Eigenvalues --- 0.16224 0.18127 0.32275 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34499 0.34598 0.38568 0.40474 0.41065 Eigenvalues --- 0.42568 0.548311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.22064 0.22064 0.21893 0.21893 0.21893 D15 D37 D16 D38 D33 1 0.21893 0.21723 0.21723 0.20867 0.20867 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9305 Tangent TS vect // Eig F Eigenval 1 R1 0.05417 0.00040 0.00000 0.04238 2 R2 0.00410 0.00000 -0.01996 0.01342 3 R3 0.00301 0.00000 0.00000 0.01668 4 R4 -0.05417 -0.00040 0.00000 0.01967 5 R5 0.00000 0.00000 0.00501 0.02258 6 R6 0.57833 0.45789 0.00000 0.03740 7 R7 -0.00410 0.00000 0.00000 0.00600 8 R8 -0.00301 0.00000 0.00000 0.04737 9 R9 -0.05417 -0.00040 0.00000 0.05575 10 R10 -0.00301 0.00000 0.00000 0.05727 11 R11 -0.00410 0.00000 -0.00663 0.05923 12 R12 0.05417 0.00040 0.00000 0.06040 13 R13 0.00000 0.00000 0.00000 0.06800 14 R14 0.00301 0.00000 -0.00277 0.07282 15 R15 0.00410 0.00000 0.00000 0.07429 16 R16 -0.57833 -0.45789 0.00000 0.07928 17 A1 -0.02495 0.01075 0.00000 0.07931 18 A2 -0.00889 -0.03642 0.00000 0.07955 19 A3 -0.01633 -0.03096 0.00025 0.08006 20 A4 0.00000 0.00000 0.00000 0.08650 21 A5 -0.00914 0.01095 0.00026 0.08759 22 A6 0.00914 -0.01095 0.00000 0.09126 23 A7 -0.10974 -0.08833 0.00000 0.13842 24 A8 0.02495 -0.01075 0.00000 0.15254 25 A9 0.00889 0.03642 0.00000 0.15278 26 A10 -0.03849 -0.10826 -0.00872 0.16224 27 A11 -0.00144 0.02720 0.00000 0.18127 28 A12 0.01633 0.03096 0.00572 0.32275 29 A13 -0.10974 -0.08833 0.00000 0.34436 30 A14 -0.00144 0.02720 0.00000 0.34436 31 A15 -0.03849 -0.10826 0.00000 0.34436 32 A16 0.00889 0.03642 -0.00043 0.34436 33 A17 0.02495 -0.01075 0.00000 0.34441 34 A18 0.01633 0.03096 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00914 -0.01095 -0.00187 0.34499 37 A21 -0.00914 0.01095 0.00000 0.34598 38 A22 -0.00889 -0.03642 0.00000 0.38568 39 A23 -0.02495 0.01075 0.00000 0.40474 40 A24 -0.01633 -0.03096 0.00302 0.41065 41 A25 0.10974 0.08833 0.00000 0.42568 42 A26 0.03849 0.10826 -0.02352 0.54831 43 A27 0.00144 -0.02720 0.000001000.00000 44 A28 0.10974 0.08833 0.000001000.00000 45 A29 0.00144 -0.02720 0.000001000.00000 46 A30 0.03849 0.10826 0.000001000.00000 47 D1 0.17085 0.23553 0.000001000.00000 48 D2 0.16933 0.23735 0.000001000.00000 49 D3 -0.00505 0.03439 0.000001000.00000 50 D4 -0.00656 0.03620 0.000001000.00000 51 D5 0.06039 0.04861 0.000001000.00000 52 D6 0.17085 0.23553 0.000001000.00000 53 D7 -0.00505 0.03439 0.000001000.00000 54 D8 0.05888 0.05043 0.000001000.00000 55 D9 0.16933 0.23735 0.000001000.00000 56 D10 -0.00656 0.03620 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00903 0.02701 0.000001000.00000 59 D13 0.00118 0.04573 0.000001000.00000 60 D14 -0.00118 -0.04573 0.000001000.00000 61 D15 -0.01021 -0.01873 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00903 -0.02701 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01021 0.01873 0.000001000.00000 66 D20 -0.06039 -0.04861 0.000001000.00000 67 D21 -0.05888 -0.05043 0.000001000.00000 68 D22 0.00505 -0.03439 0.000001000.00000 69 D23 0.00656 -0.03620 0.000001000.00000 70 D24 -0.17085 -0.23553 0.000001000.00000 71 D25 -0.16933 -0.23735 0.000001000.00000 72 D26 0.00505 -0.03439 0.000001000.00000 73 D27 -0.17085 -0.23553 0.000001000.00000 74 D28 0.00656 -0.03620 0.000001000.00000 75 D29 -0.16933 -0.23735 0.000001000.00000 76 D30 0.06039 0.04861 0.000001000.00000 77 D31 0.05888 0.05043 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00903 0.02701 0.000001000.00000 80 D34 0.00118 0.04573 0.000001000.00000 81 D35 -0.00118 -0.04573 0.000001000.00000 82 D36 -0.01021 -0.01873 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00903 -0.02701 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01021 0.01873 0.000001000.00000 87 D41 -0.06039 -0.04861 0.000001000.00000 88 D42 -0.05888 -0.05043 0.000001000.00000 RFO step: Lambda0=4.238291038D-02 Lambda=-1.62623508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.05678471 RMS(Int)= 0.00190326 Iteration 2 RMS(Cart)= 0.00279644 RMS(Int)= 0.00042153 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00042151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042151 ClnCor: largest displacement from symmetrization is 1.71D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60169 -0.00486 0.00000 -0.00108 -0.00107 2.60061 R2 2.02761 -0.00072 0.00000 -0.00096 -0.00096 2.02664 R3 2.03057 -0.00060 0.00000 -0.00083 -0.00083 2.02974 R4 2.60169 -0.00486 0.00000 -0.00108 -0.00107 2.60061 R5 2.03641 -0.00242 0.00000 0.00080 0.00080 2.03721 R6 4.41535 0.00086 0.00000 -0.18040 -0.18040 4.23495 R7 2.02761 -0.00072 0.00000 -0.00096 -0.00096 2.02664 R8 2.03057 -0.00060 0.00000 -0.00083 -0.00083 2.02974 R9 2.60169 -0.00486 0.00000 -0.00108 -0.00107 2.60061 R10 2.03057 -0.00060 0.00000 -0.00083 -0.00083 2.02974 R11 2.02761 -0.00072 0.00000 -0.00096 -0.00096 2.02664 R12 2.60169 -0.00486 0.00000 -0.00108 -0.00107 2.60061 R13 2.03641 -0.00242 0.00000 0.00080 0.00080 2.03721 R14 2.03057 -0.00060 0.00000 -0.00083 -0.00083 2.02974 R15 2.02761 -0.00072 0.00000 -0.00096 -0.00096 2.02664 R16 4.41535 0.00086 0.00000 -0.18040 -0.18040 4.23495 A1 2.11809 -0.00106 0.00000 -0.00539 -0.00655 2.11155 A2 2.09193 -0.00012 0.00000 -0.00280 -0.00212 2.08981 A3 2.02535 0.00054 0.00000 -0.00154 -0.00157 2.02378 A4 2.12449 0.00387 0.00000 -0.01138 -0.01184 2.11265 A5 2.05990 -0.00238 0.00000 -0.00124 -0.00167 2.05824 A6 2.05990 -0.00238 0.00000 -0.00124 -0.00167 2.05824 A7 1.65919 0.00493 0.00000 0.05890 0.05874 1.71793 A8 2.11809 -0.00106 0.00000 -0.00539 -0.00655 2.11155 A9 2.09193 -0.00012 0.00000 -0.00280 -0.00212 2.08981 A10 1.67701 0.00313 0.00000 0.01465 0.01460 1.69161 A11 1.66510 -0.00641 0.00000 -0.04672 -0.04658 1.61853 A12 2.02535 0.00054 0.00000 -0.00154 -0.00157 2.02378 A13 1.65919 0.00493 0.00000 0.05890 0.05874 1.71793 A14 1.66510 -0.00641 0.00000 -0.04672 -0.04658 1.61853 A15 1.67701 0.00313 0.00000 0.01465 0.01460 1.69161 A16 2.09193 -0.00012 0.00000 -0.00280 -0.00212 2.08981 A17 2.11809 -0.00106 0.00000 -0.00539 -0.00655 2.11155 A18 2.02535 0.00054 0.00000 -0.00154 -0.00157 2.02378 A19 2.12449 0.00387 0.00000 -0.01138 -0.01184 2.11265 A20 2.05990 -0.00238 0.00000 -0.00124 -0.00167 2.05824 A21 2.05990 -0.00238 0.00000 -0.00124 -0.00167 2.05824 A22 2.09193 -0.00012 0.00000 -0.00280 -0.00212 2.08981 A23 2.11809 -0.00106 0.00000 -0.00539 -0.00655 2.11155 A24 2.02535 0.00054 0.00000 -0.00154 -0.00157 2.02378 A25 1.65919 0.00493 0.00000 0.05890 0.05874 1.71793 A26 1.67701 0.00313 0.00000 0.01466 0.01460 1.69161 A27 1.66510 -0.00641 0.00000 -0.04672 -0.04658 1.61853 A28 1.65919 0.00493 0.00000 0.05890 0.05874 1.71793 A29 1.66510 -0.00641 0.00000 -0.04672 -0.04658 1.61853 A30 1.67701 0.00313 0.00000 0.01466 0.01460 1.69161 D1 -3.12164 -0.00311 0.00000 -0.05195 -0.05204 3.10951 D2 0.32188 0.00069 0.00000 0.00060 0.00049 0.32237 D3 -0.32023 -0.00519 0.00000 -0.08575 -0.08573 -0.40596 D4 3.12329 -0.00139 0.00000 -0.03321 -0.03321 3.09008 D5 -1.41114 0.00976 0.00000 0.10571 0.10563 -1.30551 D6 3.12164 0.00311 0.00000 0.05195 0.05204 -3.10951 D7 0.32023 0.00519 0.00000 0.08575 0.08573 0.40596 D8 1.42852 0.00595 0.00000 0.05316 0.05311 1.48163 D9 -0.32188 -0.00069 0.00000 -0.00060 -0.00049 -0.32237 D10 -3.12329 0.00139 0.00000 0.03321 0.03321 -3.09008 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10648 -0.00034 0.00000 -0.00071 -0.00155 2.10493 D13 -2.13510 -0.00036 0.00000 -0.00777 -0.00876 -2.14387 D14 2.13510 0.00036 0.00000 0.00777 0.00876 2.14387 D15 -2.04160 0.00002 0.00000 0.00706 0.00721 -2.03439 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10648 0.00034 0.00000 0.00071 0.00155 -2.10493 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04160 -0.00002 0.00000 -0.00706 -0.00721 2.03439 D20 1.41114 -0.00976 0.00000 -0.10571 -0.10563 1.30551 D21 -1.42852 -0.00595 0.00000 -0.05316 -0.05311 -1.48163 D22 -0.32023 -0.00519 0.00000 -0.08575 -0.08573 -0.40596 D23 3.12329 -0.00139 0.00000 -0.03321 -0.03321 3.09008 D24 -3.12164 -0.00311 0.00000 -0.05195 -0.05204 3.10951 D25 0.32188 0.00069 0.00000 0.00060 0.00049 0.32237 D26 0.32023 0.00519 0.00000 0.08575 0.08573 0.40596 D27 3.12164 0.00311 0.00000 0.05195 0.05204 -3.10951 D28 -3.12329 0.00139 0.00000 0.03321 0.03321 -3.09008 D29 -0.32188 -0.00069 0.00000 -0.00060 -0.00049 -0.32237 D30 1.41114 -0.00976 0.00000 -0.10571 -0.10563 1.30551 D31 -1.42852 -0.00595 0.00000 -0.05316 -0.05311 -1.48163 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10648 0.00034 0.00000 0.00071 0.00155 -2.10493 D34 2.13510 0.00036 0.00000 0.00777 0.00876 2.14387 D35 -2.13510 -0.00036 0.00000 -0.00777 -0.00876 -2.14387 D36 2.04160 -0.00002 0.00000 -0.00706 -0.00721 2.03439 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10648 -0.00034 0.00000 -0.00071 -0.00155 2.10493 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04160 0.00002 0.00000 0.00706 0.00721 -2.03439 D41 -1.41114 0.00976 0.00000 0.10571 0.10563 -1.30551 D42 1.42852 0.00595 0.00000 0.05316 0.05311 1.48163 Item Value Threshold Converged? Maximum Force 0.009758 0.000450 NO RMS Force 0.003614 0.000300 NO Maximum Displacement 0.154063 0.001800 NO RMS Displacement 0.056697 0.001200 NO Predicted change in Energy=-8.554775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958068 -0.713567 -2.544260 2 6 0 0.048049 -1.242042 -1.657431 3 6 0 -0.684520 -0.428850 -0.823195 4 6 0 0.935014 0.088161 0.636963 5 6 0 1.959178 -0.631944 0.065627 6 6 0 2.577603 -0.196556 -1.084101 7 1 0 1.549440 -1.349787 -3.173274 8 1 0 0.150362 -2.280831 -1.387935 9 1 0 2.047212 -1.675292 0.322248 10 1 0 2.548909 0.845567 -1.342610 11 1 0 3.355780 -0.773142 -1.544693 12 1 0 0.855300 0.304909 -2.869554 13 1 0 -1.372090 -0.843387 -0.112166 14 1 0 -0.845121 0.599650 -1.087894 15 1 0 0.848488 1.140308 0.439050 16 1 0 0.434251 -0.266741 1.516416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376185 0.000000 3 C 2.396085 1.376185 0.000000 4 C 3.280774 2.796496 2.241039 0.000000 5 C 2.796496 2.644534 2.796496 1.376185 0.000000 6 C 2.241039 2.796496 3.280774 2.396085 1.376185 7 H 1.072454 2.136250 3.370693 4.118631 3.342703 8 H 2.108505 1.078044 2.108505 3.213723 2.846662 9 H 3.213723 2.846662 3.213723 2.108505 1.078044 10 H 2.530935 3.272846 3.514113 2.664025 2.124606 11 H 2.598405 3.342703 4.118631 3.370693 2.136250 12 H 1.074090 2.124606 2.664025 3.514113 3.272846 13 H 3.370693 2.136250 1.072454 2.598405 3.342703 14 H 2.664025 2.124606 1.074090 2.530935 3.272846 15 H 3.514113 3.272846 2.530935 1.074090 2.124606 16 H 4.118631 3.342703 2.598405 1.072454 2.136250 6 7 8 9 10 6 C 0.000000 7 H 2.598405 0.000000 8 H 3.213723 2.451876 0.000000 9 H 2.108505 3.545759 2.624775 0.000000 10 H 1.074090 3.028176 3.940742 3.062382 0.000000 11 H 1.072454 2.499533 3.545759 2.451876 1.819916 12 H 2.530935 1.819916 3.062382 3.940742 2.343540 13 H 4.118631 4.261709 2.451876 3.545759 4.443061 14 H 3.514113 3.725995 3.062382 3.940742 3.412447 15 H 2.664025 4.443061 3.940742 3.062382 2.480447 16 H 3.370693 4.940630 3.545759 2.451876 3.725995 11 12 13 14 15 11 H 0.000000 12 H 3.028176 0.000000 13 H 4.940630 3.725995 0.000000 14 H 4.443061 2.480447 1.819916 0.000000 15 H 3.725995 3.412447 3.028176 2.343540 0.000000 16 H 4.261709 4.443061 2.499533 3.028176 1.819916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.198042 1.120519 -0.195011 2 6 0 0.000000 1.322267 0.451425 3 6 0 1.198042 1.120519 -0.195011 4 6 0 1.198042 -1.120519 -0.195011 5 6 0 0.000000 -1.322267 0.451425 6 6 0 -1.198042 -1.120519 -0.195011 7 1 0 -2.130854 1.249767 0.318129 8 1 0 0.000000 1.312388 1.529424 9 1 0 0.000000 -1.312388 1.529424 10 1 0 -1.240223 -1.171770 -1.267048 11 1 0 -2.130854 -1.249767 0.318129 12 1 0 -1.240223 1.171770 -1.267048 13 1 0 2.130854 1.249767 0.318129 14 1 0 1.240223 1.171770 -1.267048 15 1 0 1.240223 -1.171770 -1.267048 16 1 0 2.130854 -1.249767 0.318129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5242623 3.7205011 2.3959391 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 131072 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 228.7154178552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.595986641 A.U. after 10 cycles Convg = 0.7956D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008215814 -0.002490082 0.007309236 2 6 -0.009104750 0.005594787 -0.009615146 3 6 0.007286260 -0.002328959 0.008283201 4 6 -0.007348170 -0.007000769 -0.004911077 5 6 0.007594459 0.010925746 0.005440719 6 6 -0.006418615 -0.007161893 -0.005885041 7 1 -0.001319085 -0.000328940 -0.000929657 8 1 -0.004230857 0.000770744 -0.004165446 9 1 0.003853987 0.003351703 0.003123781 10 1 0.001703977 -0.000000627 0.001248455 11 1 0.001043868 0.000425395 0.001200762 12 1 -0.001251325 -0.000944061 -0.001416020 13 1 -0.001048396 -0.000375860 -0.001213278 14 1 -0.001623512 -0.000879548 -0.001026051 15 1 0.001331789 0.000063886 0.001638424 16 1 0.001314557 0.000378476 0.000917140 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925746 RMS 0.004614712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006335848 RMS 0.002416660 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00594 0.01515 0.01568 0.01991 0.02294 Eigenvalues --- 0.03915 0.04176 0.04996 0.05472 0.05849 Eigenvalues --- 0.06149 0.06200 0.06737 0.07012 0.07043 Eigenvalues --- 0.08026 0.08058 0.08085 0.08096 0.08733 Eigenvalues --- 0.09021 0.09031 0.14666 0.15010 0.15014 Eigenvalues --- 0.16330 0.18510 0.32147 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34501 0.34598 0.38515 0.40445 0.41096 Eigenvalues --- 0.42455 0.545221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D40 D15 D36 1 0.21955 0.21955 0.21741 0.21741 0.21741 D19 D37 D16 D33 D17 1 0.21741 0.21527 0.21527 0.20945 0.20945 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8935 Tangent TS vect // Eig F Eigenval 1 R1 0.05398 0.00051 0.00000 0.04176 2 R2 0.00410 0.00000 -0.01313 0.01515 3 R3 0.00301 0.00000 0.00000 0.01568 4 R4 -0.05398 -0.00051 0.00000 0.01991 5 R5 0.00000 0.00000 0.00353 0.02294 6 R6 0.57939 0.42593 0.00000 0.03915 7 R7 -0.00410 0.00000 0.00000 0.00594 8 R8 -0.00301 0.00000 0.00000 0.04996 9 R9 -0.05398 -0.00051 0.00000 0.05472 10 R10 -0.00301 0.00000 0.00000 0.05849 11 R11 -0.00410 0.00000 0.00000 0.06149 12 R12 0.05398 0.00051 -0.00219 0.06200 13 R13 0.00000 0.00000 0.00000 0.06737 14 R14 0.00301 0.00000 0.00000 0.07012 15 R15 0.00410 0.00000 -0.00121 0.07043 16 R16 -0.57939 -0.42593 0.00000 0.08026 17 A1 -0.03020 0.02676 0.00000 0.08058 18 A2 -0.00883 -0.04685 0.00000 0.08085 19 A3 -0.01640 -0.03761 0.00035 0.08096 20 A4 0.00000 0.00000 0.00000 0.08733 21 A5 -0.00858 0.01336 0.00000 0.09021 22 A6 0.00858 -0.01336 0.00073 0.09031 23 A7 -0.10953 -0.08275 0.00000 0.14666 24 A8 0.03020 -0.02676 0.00000 0.15010 25 A9 0.00883 0.04685 0.00000 0.15014 26 A10 -0.03948 -0.10980 -0.00543 0.16330 27 A11 -0.00134 0.03907 0.00000 0.18510 28 A12 0.01640 0.03761 0.00531 0.32147 29 A13 -0.10953 -0.08275 0.00000 0.34436 30 A14 -0.00134 0.03907 0.00000 0.34436 31 A15 -0.03948 -0.10980 0.00000 0.34436 32 A16 0.00883 0.04685 -0.00059 0.34437 33 A17 0.03020 -0.02676 0.00000 0.34441 34 A18 0.01640 0.03761 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00858 -0.01336 -0.00065 0.34501 37 A21 -0.00858 0.01336 0.00000 0.34598 38 A22 -0.00883 -0.04685 0.00000 0.38515 39 A23 -0.03020 0.02676 0.00000 0.40445 40 A24 -0.01640 -0.03761 0.00757 0.41096 41 A25 0.10953 0.08275 0.00000 0.42455 42 A26 0.03948 0.10980 -0.01437 0.54522 43 A27 0.00134 -0.03907 0.000001000.00000 44 A28 0.10953 0.08275 0.000001000.00000 45 A29 0.00134 -0.03907 0.000001000.00000 46 A30 0.03948 0.10980 0.000001000.00000 47 D1 0.16979 0.23913 0.000001000.00000 48 D2 0.16811 0.24175 0.000001000.00000 49 D3 -0.00528 0.05235 0.000001000.00000 50 D4 -0.00697 0.05497 0.000001000.00000 51 D5 0.05975 0.04514 0.000001000.00000 52 D6 0.16979 0.23913 0.000001000.00000 53 D7 -0.00528 0.05235 0.000001000.00000 54 D8 0.05807 0.04776 0.000001000.00000 55 D9 0.16811 0.24175 0.000001000.00000 56 D10 -0.00697 0.05497 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00693 0.04382 0.000001000.00000 59 D13 0.00498 0.07565 0.000001000.00000 60 D14 -0.00498 -0.07565 0.000001000.00000 61 D15 -0.01191 -0.03183 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00693 -0.04382 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01191 0.03183 0.000001000.00000 66 D20 -0.05975 -0.04514 0.000001000.00000 67 D21 -0.05807 -0.04776 0.000001000.00000 68 D22 0.00528 -0.05235 0.000001000.00000 69 D23 0.00697 -0.05497 0.000001000.00000 70 D24 -0.16979 -0.23913 0.000001000.00000 71 D25 -0.16811 -0.24175 0.000001000.00000 72 D26 0.00528 -0.05235 0.000001000.00000 73 D27 -0.16979 -0.23913 0.000001000.00000 74 D28 0.00697 -0.05497 0.000001000.00000 75 D29 -0.16811 -0.24175 0.000001000.00000 76 D30 0.05975 0.04514 0.000001000.00000 77 D31 0.05807 0.04776 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00693 0.04382 0.000001000.00000 80 D34 0.00498 0.07565 0.000001000.00000 81 D35 -0.00498 -0.07565 0.000001000.00000 82 D36 -0.01191 -0.03183 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00693 -0.04382 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01191 0.03183 0.000001000.00000 87 D41 -0.05975 -0.04514 0.000001000.00000 88 D42 -0.05807 -0.04776 0.000001000.00000 RFO step: Lambda0=4.176238531D-02 Lambda=-8.53360256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.05134102 RMS(Int)= 0.00209000 Iteration 2 RMS(Cart)= 0.00287628 RMS(Int)= 0.00068254 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00068252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068252 ClnCor: largest displacement from symmetrization is 1.67D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60061 -0.00060 0.00000 0.00830 0.00830 2.60892 R2 2.02664 0.00001 0.00000 0.00074 0.00074 2.02738 R3 2.02974 -0.00035 0.00000 -0.00104 -0.00104 2.02870 R4 2.60061 -0.00060 0.00000 0.00830 0.00830 2.60892 R5 2.03721 -0.00219 0.00000 0.00038 0.00038 2.03759 R6 4.23495 0.00213 0.00000 -0.18261 -0.18261 4.05234 R7 2.02664 0.00001 0.00000 0.00074 0.00074 2.02738 R8 2.02974 -0.00035 0.00000 -0.00104 -0.00104 2.02870 R9 2.60061 -0.00060 0.00000 0.00830 0.00830 2.60892 R10 2.02974 -0.00035 0.00000 -0.00104 -0.00104 2.02870 R11 2.02664 0.00001 0.00000 0.00074 0.00074 2.02738 R12 2.60061 -0.00060 0.00000 0.00830 0.00830 2.60892 R13 2.03721 -0.00219 0.00000 0.00038 0.00038 2.03759 R14 2.02974 -0.00035 0.00000 -0.00104 -0.00104 2.02870 R15 2.02664 0.00001 0.00000 0.00074 0.00074 2.02738 R16 4.23495 0.00213 0.00000 -0.18261 -0.18261 4.05234 A1 2.11155 -0.00080 0.00000 -0.00720 -0.00949 2.10205 A2 2.08981 -0.00032 0.00000 -0.00889 -0.00910 2.08071 A3 2.02378 0.00007 0.00000 -0.00987 -0.01021 2.01357 A4 2.11265 0.00375 0.00000 -0.00692 -0.00755 2.10510 A5 2.05824 -0.00213 0.00000 -0.00357 -0.00378 2.05446 A6 2.05824 -0.00213 0.00000 -0.00357 -0.00378 2.05446 A7 1.71793 0.00275 0.00000 0.05932 0.05846 1.77639 A8 2.11155 -0.00080 0.00000 -0.00720 -0.00949 2.10205 A9 2.08981 -0.00032 0.00000 -0.00889 -0.00910 2.08071 A10 1.69161 0.00312 0.00000 0.03289 0.03305 1.72465 A11 1.61853 -0.00312 0.00000 -0.02309 -0.02257 1.59596 A12 2.02378 0.00007 0.00000 -0.00987 -0.01021 2.01357 A13 1.71793 0.00275 0.00000 0.05932 0.05846 1.77639 A14 1.61853 -0.00312 0.00000 -0.02309 -0.02257 1.59596 A15 1.69161 0.00312 0.00000 0.03289 0.03305 1.72465 A16 2.08981 -0.00032 0.00000 -0.00889 -0.00910 2.08071 A17 2.11155 -0.00080 0.00000 -0.00720 -0.00949 2.10205 A18 2.02378 0.00007 0.00000 -0.00987 -0.01021 2.01357 A19 2.11265 0.00375 0.00000 -0.00692 -0.00755 2.10510 A20 2.05824 -0.00213 0.00000 -0.00357 -0.00378 2.05446 A21 2.05824 -0.00213 0.00000 -0.00357 -0.00378 2.05446 A22 2.08981 -0.00032 0.00000 -0.00889 -0.00910 2.08071 A23 2.11155 -0.00080 0.00000 -0.00720 -0.00949 2.10205 A24 2.02378 0.00007 0.00000 -0.00987 -0.01021 2.01357 A25 1.71793 0.00275 0.00000 0.05932 0.05846 1.77639 A26 1.69161 0.00312 0.00000 0.03289 0.03305 1.72465 A27 1.61853 -0.00312 0.00000 -0.02309 -0.02257 1.59596 A28 1.71793 0.00275 0.00000 0.05932 0.05846 1.77639 A29 1.61853 -0.00312 0.00000 -0.02309 -0.02257 1.59596 A30 1.69161 0.00312 0.00000 0.03289 0.03305 1.72465 D1 3.10951 -0.00102 0.00000 -0.03280 -0.03330 3.07621 D2 0.32237 0.00104 0.00000 0.01237 0.01200 0.33437 D3 -0.40596 -0.00424 0.00000 -0.11525 -0.11503 -0.52100 D4 3.09008 -0.00218 0.00000 -0.07009 -0.06973 3.02035 D5 -1.30551 0.00634 0.00000 0.10895 0.10910 -1.19640 D6 -3.10951 0.00102 0.00000 0.03280 0.03330 -3.07621 D7 0.40596 0.00424 0.00000 0.11525 0.11503 0.52100 D8 1.48163 0.00427 0.00000 0.06378 0.06380 1.54543 D9 -0.32237 -0.00104 0.00000 -0.01237 -0.01200 -0.33437 D10 -3.09008 0.00218 0.00000 0.07009 0.06973 -3.02035 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10493 -0.00055 0.00000 -0.00521 -0.00589 2.09903 D13 -2.14387 -0.00062 0.00000 -0.01514 -0.01655 -2.16042 D14 2.14387 0.00062 0.00000 0.01514 0.01655 2.16042 D15 -2.03439 0.00007 0.00000 0.00993 0.01065 -2.02374 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10493 0.00055 0.00000 0.00521 0.00589 -2.09903 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03439 -0.00007 0.00000 -0.00993 -0.01065 2.02374 D20 1.30551 -0.00634 0.00000 -0.10895 -0.10910 1.19640 D21 -1.48163 -0.00427 0.00000 -0.06378 -0.06380 -1.54543 D22 -0.40596 -0.00424 0.00000 -0.11525 -0.11503 -0.52100 D23 3.09008 -0.00218 0.00000 -0.07009 -0.06973 3.02035 D24 3.10951 -0.00102 0.00000 -0.03280 -0.03330 3.07621 D25 0.32237 0.00104 0.00000 0.01237 0.01200 0.33437 D26 0.40596 0.00424 0.00000 0.11525 0.11503 0.52100 D27 -3.10951 0.00102 0.00000 0.03280 0.03330 -3.07621 D28 -3.09008 0.00218 0.00000 0.07009 0.06973 -3.02035 D29 -0.32237 -0.00104 0.00000 -0.01237 -0.01200 -0.33437 D30 1.30551 -0.00634 0.00000 -0.10895 -0.10910 1.19640 D31 -1.48163 -0.00427 0.00000 -0.06378 -0.06380 -1.54543 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10493 0.00055 0.00000 0.00521 0.00589 -2.09903 D34 2.14387 0.00062 0.00000 0.01514 0.01655 2.16042 D35 -2.14387 -0.00062 0.00000 -0.01514 -0.01655 -2.16042 D36 2.03439 -0.00007 0.00000 -0.00993 -0.01065 2.02374 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10493 -0.00055 0.00000 -0.00521 -0.00589 2.09903 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03439 0.00007 0.00000 0.00993 0.01065 -2.02374 D41 -1.30551 0.00634 0.00000 0.10895 0.10910 -1.19640 D42 1.48163 0.00427 0.00000 0.06378 0.06380 1.54543 Item Value Threshold Converged? Maximum Force 0.006336 0.000450 NO RMS Force 0.002417 0.000300 NO Maximum Displacement 0.167501 0.001800 NO RMS Displacement 0.051100 0.001200 NO Predicted change in Energy=-5.157466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994451 -0.709213 -2.512000 2 6 0 0.023631 -1.233483 -1.682151 3 6 0 -0.649854 -0.424198 -0.789136 4 6 0 0.899846 0.070519 0.608061 5 6 0 1.980690 -0.608723 0.082317 6 6 0 2.544152 -0.214495 -1.114803 7 1 0 1.557780 -1.350238 -3.162186 8 1 0 0.061724 -2.290165 -1.470987 9 1 0 2.132480 -1.629109 0.395989 10 1 0 2.505124 0.820669 -1.396580 11 1 0 3.345117 -0.779659 -1.550738 12 1 0 0.916376 0.313486 -2.828982 13 1 0 -1.360743 -0.844358 -0.104229 14 1 0 -0.800098 0.611010 -1.030503 15 1 0 0.788650 1.118192 0.401899 16 1 0 0.426595 -0.273779 1.507220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380580 0.000000 3 C 2.398590 1.380580 0.000000 4 C 3.217407 2.777273 2.144406 0.000000 5 C 2.777273 2.708089 2.777273 1.380580 0.000000 6 C 2.144406 2.777273 3.217407 2.398590 1.380580 7 H 1.072844 2.134888 3.370840 4.082424 3.354921 8 H 2.110236 1.078247 2.110236 3.255413 2.987043 9 H 3.255413 2.987043 3.255413 2.110236 1.078247 10 H 2.422154 3.234022 3.445660 2.675486 2.122576 11 H 2.540594 3.354921 4.082424 3.370840 2.134888 12 H 1.073539 2.122576 2.675486 3.445660 3.234022 13 H 3.370840 2.134888 1.072844 2.540594 3.354921 14 H 2.675486 2.122576 1.073539 2.422154 3.234022 15 H 3.445660 3.234022 2.422154 1.073539 2.122576 16 H 4.082424 3.354921 2.540594 1.072844 2.134888 6 7 8 9 10 6 C 0.000000 7 H 2.540594 0.000000 8 H 3.255413 2.445772 0.000000 9 H 2.110236 3.615060 2.865419 0.000000 10 H 1.073539 2.954262 3.956390 3.058362 0.000000 11 H 1.072844 2.473237 3.615060 2.445772 1.813947 12 H 2.422154 1.813947 3.058362 3.956390 2.198438 13 H 4.082424 4.257322 2.445772 3.615060 4.403114 14 H 3.445660 3.734990 3.058362 3.956390 3.332035 15 H 2.675486 4.403114 3.956390 3.058362 2.503863 16 H 3.370840 4.923586 3.615060 2.445772 3.734990 11 12 13 14 15 11 H 0.000000 12 H 2.954262 0.000000 13 H 4.923586 3.734990 0.000000 14 H 4.403114 2.503863 1.813947 0.000000 15 H 3.734990 3.332035 2.954262 2.198438 0.000000 16 H 4.257322 4.403114 2.473237 2.954262 1.813947 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.199295 1.072203 0.187546 2 6 0 0.000000 1.354045 -0.435557 3 6 0 -1.199295 1.072203 0.187546 4 6 0 -1.199295 -1.072203 0.187546 5 6 0 0.000000 -1.354045 -0.435557 6 6 0 1.199295 -1.072203 0.187546 7 1 0 2.128661 1.236619 -0.322592 8 1 0 0.000000 1.432709 -1.510931 9 1 0 0.000000 -1.432709 -1.510931 10 1 0 1.251931 -1.099219 1.259454 11 1 0 2.128661 -1.236619 -0.322592 12 1 0 1.251931 1.099219 1.259454 13 1 0 -2.128661 1.236619 -0.322592 14 1 0 -1.251931 1.099219 1.259454 15 1 0 -1.251931 -1.099219 1.259454 16 1 0 -2.128661 -1.236619 -0.322592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417341 3.8283961 2.4299269 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 131072 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 229.8702616634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (B1) (A1) (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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.600899286 A.U. after 12 cycles Convg = 0.2603D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002667792 -0.002907785 0.003260731 2 6 -0.003513022 0.004191985 -0.004046319 3 6 0.002897791 -0.002947651 0.003019744 4 6 -0.001989853 -0.004507954 -0.001386914 5 6 0.002569067 0.006133596 0.001437240 6 6 -0.002219852 -0.004468088 -0.001145927 7 1 -0.001272706 -0.000406687 -0.001210733 8 1 -0.002686405 0.001269247 -0.002773884 9 1 0.002308565 0.002863812 0.001729538 10 1 0.002190586 0.000690590 0.001606695 11 1 0.001332423 0.000424959 0.001138029 12 1 -0.001840826 -0.000596374 -0.002027992 13 1 -0.001335082 -0.000395875 -0.001145378 14 1 -0.002204969 -0.000533255 -0.001646451 15 1 0.001826442 0.000753709 0.001988236 16 1 0.001270048 0.000435771 0.001203384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133596 RMS 0.002392998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005042006 RMS 0.001564718 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00592 0.01459 0.01658 0.02015 0.02336 Eigenvalues --- 0.04072 0.04077 0.05183 0.05380 0.06141 Eigenvalues --- 0.06290 0.06296 0.06613 0.06688 0.06924 Eigenvalues --- 0.07980 0.08148 0.08173 0.08223 0.08586 Eigenvalues --- 0.09386 0.09510 0.14769 0.14792 0.15528 Eigenvalues --- 0.16489 0.18951 0.31952 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34504 0.34598 0.38480 0.40469 0.40918 Eigenvalues --- 0.42295 0.541441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21843 0.21843 0.21575 0.21575 0.21575 D15 D37 D16 D38 D12 1 0.21575 0.21307 0.21307 0.21004 0.21004 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.8233 Tangent TS vect // Eig F Eigenval 1 R1 0.05358 0.00041 0.00000 0.04072 2 R2 0.00410 0.00000 0.00000 0.01459 3 R3 0.00301 0.00000 -0.00560 0.01658 4 R4 -0.05358 -0.00041 0.00000 0.02015 5 R5 0.00000 0.00000 0.00160 0.02336 6 R6 0.58105 0.37145 0.00000 0.00592 7 R7 -0.00410 0.00000 0.00000 0.04077 8 R8 -0.00301 0.00000 0.00000 0.05183 9 R9 -0.05358 -0.00041 0.00000 0.05380 10 R10 -0.00301 0.00000 0.00000 0.06141 11 R11 -0.00410 0.00000 0.00212 0.06290 12 R12 0.05358 0.00041 0.00000 0.06296 13 R13 0.00000 0.00000 0.00000 0.06613 14 R14 0.00301 0.00000 0.00000 0.06688 15 R15 0.00410 0.00000 0.00147 0.06924 16 R16 -0.58105 -0.37145 0.00000 0.07980 17 A1 -0.03809 0.04405 -0.00093 0.08148 18 A2 -0.01156 -0.06075 0.00000 0.08173 19 A3 -0.01846 -0.04337 0.00000 0.08223 20 A4 0.00000 0.00000 0.00000 0.08586 21 A5 -0.00758 0.01538 0.00249 0.09386 22 A6 0.00758 -0.01538 0.00000 0.09510 23 A7 -0.10947 -0.07269 0.00000 0.14769 24 A8 0.03809 -0.04405 0.00000 0.14792 25 A9 0.01156 0.06075 0.00000 0.15528 26 A10 -0.04092 -0.10949 -0.00352 0.16489 27 A11 -0.00136 0.05719 0.00000 0.18951 28 A12 0.01846 0.04337 0.00353 0.31952 29 A13 -0.10947 -0.07269 0.00000 0.34436 30 A14 -0.00136 0.05719 0.00000 0.34436 31 A15 -0.04092 -0.10949 0.00000 0.34436 32 A16 0.01156 0.06075 0.00006 0.34438 33 A17 0.03809 -0.04405 0.00000 0.34441 34 A18 0.01846 0.04337 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00758 -0.01538 0.00040 0.34504 37 A21 -0.00758 0.01538 0.00000 0.34598 38 A22 -0.01156 -0.06075 0.00000 0.38480 39 A23 -0.03809 0.04405 0.00000 0.40469 40 A24 -0.01846 -0.04337 0.00553 0.40918 41 A25 0.10947 0.07269 0.00000 0.42295 42 A26 0.04092 0.10949 -0.01060 0.54144 43 A27 0.00136 -0.05719 0.000001000.00000 44 A28 0.10947 0.07269 0.000001000.00000 45 A29 0.00136 -0.05719 0.000001000.00000 46 A30 0.04092 0.10949 0.000001000.00000 47 D1 0.16772 0.24072 0.000001000.00000 48 D2 0.16604 0.24413 0.000001000.00000 49 D3 -0.00537 0.08071 0.000001000.00000 50 D4 -0.00706 0.08412 0.000001000.00000 51 D5 0.05810 0.03858 0.000001000.00000 52 D6 0.16772 0.24072 0.000001000.00000 53 D7 -0.00537 0.08071 0.000001000.00000 54 D8 0.05642 0.04199 0.000001000.00000 55 D9 0.16604 0.24413 0.000001000.00000 56 D10 -0.00706 0.08412 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00493 0.06641 0.000001000.00000 59 D13 0.00937 0.10977 0.000001000.00000 60 D14 -0.00937 -0.10977 0.000001000.00000 61 D15 -0.01430 -0.04336 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00493 -0.06641 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01430 0.04336 0.000001000.00000 66 D20 -0.05810 -0.03858 0.000001000.00000 67 D21 -0.05642 -0.04199 0.000001000.00000 68 D22 0.00537 -0.08071 0.000001000.00000 69 D23 0.00706 -0.08412 0.000001000.00000 70 D24 -0.16772 -0.24072 0.000001000.00000 71 D25 -0.16604 -0.24413 0.000001000.00000 72 D26 0.00537 -0.08071 0.000001000.00000 73 D27 -0.16772 -0.24072 0.000001000.00000 74 D28 0.00706 -0.08412 0.000001000.00000 75 D29 -0.16604 -0.24413 0.000001000.00000 76 D30 0.05810 0.03858 0.000001000.00000 77 D31 0.05642 0.04199 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00493 0.06641 0.000001000.00000 80 D34 0.00937 0.10977 0.000001000.00000 81 D35 -0.00937 -0.10977 0.000001000.00000 82 D36 -0.01430 -0.04336 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00493 -0.06641 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01430 0.04336 0.000001000.00000 87 D41 -0.05810 -0.03858 0.000001000.00000 88 D42 -0.05642 -0.04199 0.000001000.00000 RFO step: Lambda0=4.071864825D-02 Lambda=-2.32397480D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02333672 RMS(Int)= 0.00070868 Iteration 2 RMS(Cart)= 0.00083073 RMS(Int)= 0.00043933 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00043933 ClnCor: largest displacement from symmetrization is 5.70D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60892 -0.00078 0.00000 0.00404 0.00404 2.61296 R2 2.02738 0.00031 0.00000 0.00144 0.00144 2.02883 R3 2.02870 0.00016 0.00000 0.00072 0.00072 2.02942 R4 2.60892 -0.00078 0.00000 0.00404 0.00404 2.61296 R5 2.03759 -0.00188 0.00000 0.00019 0.00019 2.03778 R6 4.05234 0.00504 0.00000 -0.07140 -0.07140 3.98094 R7 2.02738 0.00031 0.00000 0.00144 0.00144 2.02883 R8 2.02870 0.00016 0.00000 0.00072 0.00072 2.02942 R9 2.60892 -0.00078 0.00000 0.00404 0.00404 2.61296 R10 2.02870 0.00016 0.00000 0.00072 0.00072 2.02942 R11 2.02738 0.00031 0.00000 0.00144 0.00144 2.02883 R12 2.60892 -0.00078 0.00000 0.00404 0.00404 2.61296 R13 2.03759 -0.00188 0.00000 0.00019 0.00019 2.03778 R14 2.02870 0.00016 0.00000 0.00072 0.00072 2.02942 R15 2.02738 0.00031 0.00000 0.00144 0.00144 2.02883 R16 4.05234 0.00504 0.00000 -0.07140 -0.07140 3.98094 A1 2.10205 -0.00067 0.00000 -0.01095 -0.01213 2.08992 A2 2.08071 -0.00049 0.00000 -0.01080 -0.01180 2.06891 A3 2.01357 -0.00008 0.00000 -0.01196 -0.01300 2.00057 A4 2.10510 0.00267 0.00000 -0.00595 -0.00614 2.09896 A5 2.05446 -0.00139 0.00000 -0.00013 -0.00013 2.05433 A6 2.05446 -0.00139 0.00000 -0.00013 -0.00013 2.05433 A7 1.77639 0.00080 0.00000 0.02905 0.02884 1.80523 A8 2.10205 -0.00067 0.00000 -0.01095 -0.01213 2.08992 A9 2.08071 -0.00049 0.00000 -0.01080 -0.01180 2.06891 A10 1.72465 0.00222 0.00000 0.02690 0.02712 1.75177 A11 1.59596 -0.00019 0.00000 0.02014 0.02035 1.61632 A12 2.01357 -0.00008 0.00000 -0.01196 -0.01300 2.00057 A13 1.77639 0.00080 0.00000 0.02905 0.02884 1.80523 A14 1.59596 -0.00019 0.00000 0.02014 0.02035 1.61632 A15 1.72465 0.00222 0.00000 0.02690 0.02712 1.75177 A16 2.08071 -0.00049 0.00000 -0.01080 -0.01180 2.06891 A17 2.10205 -0.00067 0.00000 -0.01095 -0.01213 2.08992 A18 2.01357 -0.00008 0.00000 -0.01196 -0.01300 2.00057 A19 2.10510 0.00267 0.00000 -0.00595 -0.00614 2.09896 A20 2.05446 -0.00139 0.00000 -0.00013 -0.00013 2.05433 A21 2.05446 -0.00139 0.00000 -0.00013 -0.00013 2.05433 A22 2.08071 -0.00049 0.00000 -0.01080 -0.01180 2.06891 A23 2.10205 -0.00067 0.00000 -0.01095 -0.01213 2.08992 A24 2.01357 -0.00008 0.00000 -0.01196 -0.01300 2.00057 A25 1.77639 0.00080 0.00000 0.02905 0.02884 1.80523 A26 1.72465 0.00222 0.00000 0.02690 0.02712 1.75177 A27 1.59596 -0.00019 0.00000 0.02014 0.02035 1.61632 A28 1.77639 0.00080 0.00000 0.02905 0.02884 1.80523 A29 1.59596 -0.00019 0.00000 0.02014 0.02035 1.61632 A30 1.72465 0.00222 0.00000 0.02690 0.02712 1.75177 D1 3.07621 0.00021 0.00000 -0.00594 -0.00635 3.06986 D2 0.33437 0.00085 0.00000 0.01118 0.01083 0.34520 D3 -0.52100 -0.00289 0.00000 -0.09236 -0.09206 -0.61305 D4 3.02035 -0.00225 0.00000 -0.07524 -0.07488 2.94547 D5 -1.19640 0.00279 0.00000 0.05440 0.05448 -1.14193 D6 -3.07621 -0.00021 0.00000 0.00594 0.00635 -3.06986 D7 0.52100 0.00289 0.00000 0.09236 0.09206 0.61305 D8 1.54543 0.00215 0.00000 0.03728 0.03730 1.58273 D9 -0.33437 -0.00085 0.00000 -0.01118 -0.01083 -0.34520 D10 -3.02035 0.00225 0.00000 0.07524 0.07488 -2.94547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09903 -0.00043 0.00000 -0.00161 -0.00164 2.09740 D13 -2.16042 -0.00032 0.00000 -0.00727 -0.00748 -2.16789 D14 2.16042 0.00032 0.00000 0.00727 0.00748 2.16789 D15 -2.02374 -0.00011 0.00000 0.00566 0.00584 -2.01790 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09903 0.00043 0.00000 0.00161 0.00164 -2.09740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02374 0.00011 0.00000 -0.00566 -0.00584 2.01790 D20 1.19640 -0.00279 0.00000 -0.05440 -0.05448 1.14193 D21 -1.54543 -0.00215 0.00000 -0.03728 -0.03730 -1.58273 D22 -0.52100 -0.00289 0.00000 -0.09236 -0.09206 -0.61305 D23 3.02035 -0.00225 0.00000 -0.07524 -0.07488 2.94547 D24 3.07621 0.00021 0.00000 -0.00594 -0.00635 3.06986 D25 0.33437 0.00085 0.00000 0.01118 0.01083 0.34520 D26 0.52100 0.00289 0.00000 0.09236 0.09206 0.61305 D27 -3.07621 -0.00021 0.00000 0.00594 0.00635 -3.06986 D28 -3.02035 0.00225 0.00000 0.07524 0.07488 -2.94547 D29 -0.33437 -0.00085 0.00000 -0.01118 -0.01083 -0.34520 D30 1.19640 -0.00279 0.00000 -0.05440 -0.05448 1.14193 D31 -1.54543 -0.00215 0.00000 -0.03728 -0.03730 -1.58273 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09903 0.00043 0.00000 0.00161 0.00164 -2.09740 D34 2.16042 0.00032 0.00000 0.00727 0.00748 2.16789 D35 -2.16042 -0.00032 0.00000 -0.00727 -0.00748 -2.16789 D36 2.02374 0.00011 0.00000 -0.00566 -0.00584 2.01790 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09903 -0.00043 0.00000 -0.00161 -0.00164 2.09740 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02374 -0.00011 0.00000 0.00566 0.00584 -2.01790 D41 -1.19640 0.00279 0.00000 0.05440 0.05448 -1.14193 D42 1.54543 0.00215 0.00000 0.03728 0.03730 1.58273 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.097122 0.001800 NO RMS Displacement 0.023379 0.001200 NO Predicted change in Energy=-1.259222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008281 -0.708662 -2.498541 2 6 0 0.007963 -1.228546 -1.697922 3 6 0 -0.635679 -0.423707 -0.776040 4 6 0 0.886718 0.062294 0.596541 5 6 0 1.994593 -0.594345 0.093207 6 6 0 2.530678 -0.222660 -1.125960 7 1 0 1.547701 -1.355388 -3.164428 8 1 0 0.010330 -2.292063 -1.519724 9 1 0 2.181298 -1.599016 0.437602 10 1 0 2.513007 0.815806 -1.399057 11 1 0 3.349395 -0.780226 -1.540036 12 1 0 0.919978 0.307257 -2.835318 13 1 0 -1.364396 -0.850623 -0.113204 14 1 0 -0.807135 0.606624 -1.025689 15 1 0 0.785893 1.115174 0.410571 16 1 0 0.437298 -0.275460 1.511188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382717 0.000000 3 C 2.398085 1.382717 0.000000 4 C 3.191971 2.775435 2.106625 0.000000 5 C 2.775435 2.749009 2.775435 1.382717 0.000000 6 C 2.106625 2.775435 3.191971 2.398085 1.382717 7 H 1.073609 2.130147 3.367429 4.073280 3.375069 8 H 2.112143 1.078346 2.112143 3.284758 3.069380 9 H 3.284758 3.069380 3.284758 2.112143 1.078346 10 H 2.407710 3.247143 3.440751 2.682350 2.117576 11 H 2.530745 3.375069 4.073280 3.367429 2.130147 12 H 1.073921 2.117576 2.682350 3.440751 3.247143 13 H 3.367429 2.130147 1.073609 2.530745 3.375069 14 H 2.682350 2.117576 1.073921 2.407710 3.247143 15 H 3.440751 3.247143 2.407710 1.073921 2.117576 16 H 4.073280 3.375069 2.530745 1.073609 2.130147 6 7 8 9 10 6 C 0.000000 7 H 2.530745 0.000000 8 H 3.284758 2.438426 0.000000 9 H 2.112143 3.665436 3.004087 0.000000 10 H 1.073921 2.960141 3.992092 3.052001 0.000000 11 H 1.073609 2.493103 3.665436 2.438426 1.807412 12 H 2.407710 1.807412 3.052001 3.992092 2.204361 13 H 4.073280 4.247948 2.438426 3.665436 4.411876 14 H 3.440751 3.737506 3.052001 3.992092 3.347612 15 H 2.682350 4.411876 3.992092 3.052001 2.519384 16 H 3.367429 4.925508 3.665436 2.438426 3.737506 11 12 13 14 15 11 H 0.000000 12 H 2.960141 0.000000 13 H 4.925508 3.737506 0.000000 14 H 4.411876 2.519384 1.807412 0.000000 15 H 3.737506 3.347612 2.960141 2.204361 0.000000 16 H 4.247948 4.411876 2.493103 2.960141 1.807412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.199042 1.053312 0.183126 2 6 0 0.000000 1.374505 -0.426003 3 6 0 -1.199042 1.053312 0.183126 4 6 0 -1.199042 -1.053312 0.183126 5 6 0 0.000000 -1.374505 -0.426003 6 6 0 1.199042 -1.053312 0.183126 7 1 0 2.123974 1.246551 -0.326576 8 1 0 0.000000 1.502044 -1.496780 9 1 0 0.000000 -1.502044 -1.496780 10 1 0 1.259692 -1.102180 1.254219 11 1 0 2.123974 -1.246551 -0.326576 12 1 0 1.259692 1.102180 1.254219 13 1 0 -2.123974 1.246551 -0.326576 14 1 0 -1.259692 1.102180 1.254219 15 1 0 -1.259692 -1.102180 1.254219 16 1 0 -2.123974 -1.246551 -0.326576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595697 3.8416684 2.4308905 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0238376768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602229012 A.U. after 10 cycles Convg = 0.4479D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600977 -0.002896589 -0.001743155 2 6 0.000438920 0.002190786 0.000056483 3 6 -0.002224694 -0.002615143 -0.000041864 4 6 0.001010440 -0.001582378 0.002874906 5 6 -0.000803228 0.001794250 -0.001063427 6 6 0.002634157 -0.001863823 0.001173614 7 1 -0.000245159 -0.000298619 -0.000543946 8 1 -0.001291984 0.001482568 -0.001478335 9 1 0.000955328 0.002199987 0.000547823 10 1 0.000131731 0.000453078 -0.000172566 11 1 0.000622728 -0.000021560 0.000238533 12 1 0.000005571 0.000412803 -0.000286312 13 1 -0.000599066 -0.000237275 -0.000173131 14 1 -0.000214374 0.000450927 -0.000055859 15 1 -0.000088214 0.000491202 0.000057886 16 1 0.000268821 0.000039785 0.000609349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896589 RMS 0.001225139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003344107 RMS 0.000996062 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00588 0.01401 0.01635 0.02024 0.02499 Eigenvalues --- 0.04006 0.04198 0.05309 0.05338 0.06085 Eigenvalues --- 0.06191 0.06440 0.06621 0.06767 0.06989 Eigenvalues --- 0.07912 0.08071 0.08193 0.08246 0.08587 Eigenvalues --- 0.09613 0.09812 0.14665 0.14701 0.15958 Eigenvalues --- 0.16634 0.19141 0.31789 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34504 0.34598 0.38498 0.40502 0.40702 Eigenvalues --- 0.42200 0.536911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D40 1 0.21794 0.21794 0.21501 0.21501 0.21501 D15 D37 D16 D38 D12 1 0.21501 0.21209 0.21209 0.21046 0.21046 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 0.00315 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01401 3 R3 0.00301 0.00000 -0.00119 0.01635 4 R4 -0.05332 -0.00315 0.00000 0.02024 5 R5 0.00000 0.00000 -0.00014 0.02499 6 R6 0.58198 0.00000 0.00000 0.04006 7 R7 -0.00410 0.00000 0.00000 0.04198 8 R8 -0.00301 0.00000 0.00000 0.05309 9 R9 -0.05332 0.00315 0.00000 0.05338 10 R10 -0.00301 0.00000 -0.00011 0.06085 11 R11 -0.00410 0.00000 0.00000 0.06191 12 R12 0.05332 -0.00315 0.00000 0.06440 13 R13 0.00000 0.00000 0.00000 0.06621 14 R14 0.00301 0.00000 0.00000 0.06767 15 R15 0.00410 0.00000 0.00012 0.06989 16 R16 -0.58198 0.00000 0.00000 0.07912 17 A1 -0.04388 -0.01120 0.00019 0.08071 18 A2 -0.01612 0.00934 0.00000 0.08193 19 A3 -0.02167 -0.00126 0.00000 0.08246 20 A4 0.00000 0.00000 0.00000 0.08587 21 A5 -0.00700 0.00507 0.00003 0.09613 22 A6 0.00700 -0.00507 0.00000 0.09812 23 A7 -0.10962 -0.00935 0.00000 0.14665 24 A8 0.04388 0.01120 0.00000 0.14701 25 A9 0.01612 -0.00934 0.00000 0.15958 26 A10 -0.04218 -0.01005 0.00028 0.16634 27 A11 -0.00175 0.01348 0.00000 0.19141 28 A12 0.02167 0.00126 0.00315 0.31789 29 A13 -0.10962 0.00935 0.00000 0.34436 30 A14 -0.00175 -0.01348 0.00000 0.34436 31 A15 -0.04218 0.01005 0.00000 0.34436 32 A16 0.01612 0.00934 0.00052 0.34438 33 A17 0.04388 -0.01120 0.00000 0.34441 34 A18 0.02167 -0.00126 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00700 0.00507 0.00073 0.34504 37 A21 -0.00700 -0.00507 0.00000 0.34598 38 A22 -0.01612 -0.00934 0.00000 0.38498 39 A23 -0.04388 0.01120 0.00000 0.40502 40 A24 -0.02167 0.00126 0.00623 0.40702 41 A25 0.10962 0.00935 0.00000 0.42200 42 A26 0.04218 0.01005 -0.00602 0.53691 43 A27 0.00175 -0.01348 0.000001000.00000 44 A28 0.10962 -0.00935 0.000001000.00000 45 A29 0.00175 0.01348 0.000001000.00000 46 A30 0.04218 -0.01005 0.000001000.00000 47 D1 0.16579 -0.08395 0.000001000.00000 48 D2 0.16416 -0.08277 0.000001000.00000 49 D3 -0.00480 -0.09051 0.000001000.00000 50 D4 -0.00642 -0.08933 0.000001000.00000 51 D5 0.05726 -0.09774 0.000001000.00000 52 D6 0.16579 -0.08395 0.000001000.00000 53 D7 -0.00480 -0.09051 0.000001000.00000 54 D8 0.05563 -0.09656 0.000001000.00000 55 D9 0.16416 -0.08277 0.000001000.00000 56 D10 -0.00642 -0.08933 0.000001000.00000 57 D11 0.00000 0.20298 0.000001000.00000 58 D12 -0.00467 0.21046 0.000001000.00000 59 D13 0.01134 0.20753 0.000001000.00000 60 D14 -0.01134 0.20753 0.000001000.00000 61 D15 -0.01601 0.21501 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00467 0.21046 0.000001000.00000 64 D18 0.00000 0.21794 0.000001000.00000 65 D19 0.01601 0.21501 0.000001000.00000 66 D20 -0.05726 -0.09774 0.000001000.00000 67 D21 -0.05563 -0.09656 0.000001000.00000 68 D22 0.00480 -0.09051 0.000001000.00000 69 D23 0.00642 -0.08933 0.000001000.00000 70 D24 -0.16579 -0.08395 0.000001000.00000 71 D25 -0.16416 -0.08277 0.000001000.00000 72 D26 0.00480 -0.09051 0.000001000.00000 73 D27 -0.16579 -0.08395 0.000001000.00000 74 D28 0.00642 -0.08933 0.000001000.00000 75 D29 -0.16416 -0.08277 0.000001000.00000 76 D30 0.05726 -0.09774 0.000001000.00000 77 D31 0.05563 -0.09656 0.000001000.00000 78 D32 0.00000 0.20298 0.000001000.00000 79 D33 -0.00467 0.21046 0.000001000.00000 80 D34 0.01134 0.20753 0.000001000.00000 81 D35 -0.01134 0.20753 0.000001000.00000 82 D36 -0.01601 0.21501 0.000001000.00000 83 D37 0.00000 0.21209 0.000001000.00000 84 D38 0.00467 0.21046 0.000001000.00000 85 D39 0.00000 0.21794 0.000001000.00000 86 D40 0.01601 0.21501 0.000001000.00000 87 D41 -0.05726 -0.09774 0.000001000.00000 88 D42 -0.05563 -0.09656 0.000001000.00000 RFO step: Lambda0=5.884200489D-03 Lambda=-2.83699067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00897756 RMS(Int)= 0.00006406 Iteration 2 RMS(Cart)= 0.00006194 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001580 ClnCor: largest displacement from symmetrization is 3.47D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61296 0.00060 0.00000 0.00388 0.00368 2.61664 R2 2.02883 0.00039 0.00000 0.00131 0.00131 2.03014 R3 2.02942 0.00048 0.00000 0.00168 0.00316 2.03257 R4 2.61296 0.00060 0.00000 0.00385 0.00368 2.61664 R5 2.03778 -0.00171 0.00000 -0.00226 -0.00226 2.03551 R6 3.98094 0.00327 0.00000 -0.01127 -0.01106 3.96989 R7 2.02883 0.00039 0.00000 0.00131 0.00131 2.03014 R8 2.02942 0.00048 0.00000 0.00168 0.00316 2.03257 R9 2.61296 0.00060 0.00000 0.00388 0.00368 2.61664 R10 2.02942 0.00048 0.00000 0.00168 0.00316 2.03257 R11 2.02883 0.00039 0.00000 0.00131 0.00131 2.03014 R12 2.61296 0.00060 0.00000 0.00385 0.00368 2.61664 R13 2.03778 -0.00171 0.00000 -0.00226 -0.00226 2.03551 R14 2.02942 0.00048 0.00000 0.00168 0.00316 2.03257 R15 2.02883 0.00039 0.00000 0.00131 0.00131 2.03014 R16 3.98094 0.00327 0.00000 -0.01127 -0.01106 3.96989 A1 2.08992 -0.00020 0.00000 -0.00157 -0.00163 2.08829 A2 2.06891 0.00009 0.00000 -0.00077 -0.00164 2.06727 A3 2.00057 -0.00004 0.00000 -0.00274 -0.00143 1.99914 A4 2.09896 0.00334 0.00000 0.00880 0.00931 2.10827 A5 2.05433 -0.00159 0.00000 -0.00244 -0.00276 2.05157 A6 2.05433 -0.00159 0.00000 -0.00248 -0.00276 2.05157 A7 1.80523 -0.00022 0.00000 0.00288 0.00285 1.80807 A8 2.08992 -0.00020 0.00000 -0.00147 -0.00163 2.08829 A9 2.06891 0.00009 0.00000 -0.00085 -0.00164 2.06727 A10 1.75177 0.00121 0.00000 0.00684 0.00667 1.75845 A11 1.61632 -0.00072 0.00000 -0.00023 -0.00073 1.61559 A12 2.00057 -0.00004 0.00000 -0.00273 -0.00143 1.99914 A13 1.80523 -0.00022 0.00000 0.00296 0.00285 1.80807 A14 1.61632 -0.00072 0.00000 -0.00035 -0.00073 1.61559 A15 1.75177 0.00121 0.00000 0.00692 0.00667 1.75845 A16 2.06891 0.00009 0.00000 -0.00077 -0.00164 2.06727 A17 2.08992 -0.00020 0.00000 -0.00157 -0.00163 2.08829 A18 2.00057 -0.00004 0.00000 -0.00274 -0.00143 1.99914 A19 2.09896 0.00334 0.00000 0.00880 0.00931 2.10827 A20 2.05433 -0.00159 0.00000 -0.00244 -0.00276 2.05157 A21 2.05433 -0.00159 0.00000 -0.00248 -0.00276 2.05157 A22 2.06891 0.00009 0.00000 -0.00085 -0.00164 2.06727 A23 2.08992 -0.00020 0.00000 -0.00147 -0.00163 2.08829 A24 2.00057 -0.00004 0.00000 -0.00273 -0.00143 1.99914 A25 1.80523 -0.00022 0.00000 0.00296 0.00285 1.80807 A26 1.75177 0.00121 0.00000 0.00692 0.00667 1.75845 A27 1.61632 -0.00072 0.00000 -0.00035 -0.00073 1.61559 A28 1.80523 -0.00022 0.00000 0.00288 0.00285 1.80807 A29 1.61632 -0.00072 0.00000 -0.00023 -0.00073 1.61559 A30 1.75177 0.00121 0.00000 0.00684 0.00667 1.75845 D1 3.06986 -0.00007 0.00000 -0.00104 -0.00130 3.06857 D2 0.34520 -0.00012 0.00000 -0.01056 -0.01064 0.33457 D3 -0.61305 -0.00038 0.00000 -0.01207 -0.01109 -0.62414 D4 2.94547 -0.00042 0.00000 -0.02159 -0.02043 2.92505 D5 -1.14193 0.00133 0.00000 0.01014 0.01082 -1.13110 D6 -3.06986 0.00007 0.00000 0.00032 0.00130 -3.06857 D7 0.61305 0.00038 0.00000 0.01129 0.01109 0.62414 D8 1.58273 0.00138 0.00000 0.01967 0.02016 1.60290 D9 -0.34520 0.00012 0.00000 0.00985 0.01064 -0.33457 D10 -2.94547 0.00042 0.00000 0.02082 0.02043 -2.92505 D11 0.00000 0.00000 0.00000 0.00087 0.00000 0.00000 D12 2.09740 -0.00016 0.00000 0.00053 -0.00140 2.09600 D13 -2.16789 -0.00020 0.00000 -0.00140 -0.00210 -2.16999 D14 2.16789 0.00020 0.00000 0.00318 0.00210 2.16999 D15 -2.01790 0.00004 0.00000 0.00284 0.00070 -2.01719 D16 0.00000 0.00000 0.00000 0.00091 0.00000 0.00000 D17 -2.09740 0.00016 0.00000 0.00128 0.00140 -2.09600 D18 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D19 2.01790 -0.00004 0.00000 -0.00100 -0.00070 2.01719 D20 1.14193 -0.00133 0.00000 -0.01098 -0.01082 1.13110 D21 -1.58273 -0.00138 0.00000 -0.02050 -0.02016 -1.60290 D22 -0.61305 -0.00038 0.00000 -0.01207 -0.01109 -0.62414 D23 2.94547 -0.00042 0.00000 -0.02159 -0.02043 2.92505 D24 3.06986 -0.00007 0.00000 -0.00104 -0.00130 3.06857 D25 0.34520 -0.00012 0.00000 -0.01056 -0.01064 0.33457 D26 0.61305 0.00038 0.00000 0.01129 0.01109 0.62414 D27 -3.06986 0.00007 0.00000 0.00032 0.00130 -3.06857 D28 -2.94547 0.00042 0.00000 0.02082 0.02043 -2.92505 D29 -0.34520 0.00012 0.00000 0.00985 0.01064 -0.33457 D30 1.14193 -0.00133 0.00000 -0.01098 -0.01082 1.13110 D31 -1.58273 -0.00138 0.00000 -0.02050 -0.02016 -1.60290 D32 0.00000 0.00000 0.00000 0.00087 0.00000 0.00000 D33 -2.09740 0.00016 0.00000 0.00128 0.00140 -2.09600 D34 2.16789 0.00020 0.00000 0.00318 0.00210 2.16999 D35 -2.16789 -0.00020 0.00000 -0.00140 -0.00210 -2.16999 D36 2.01790 -0.00004 0.00000 -0.00100 -0.00070 2.01719 D37 0.00000 0.00000 0.00000 0.00091 0.00000 0.00000 D38 2.09740 -0.00016 0.00000 0.00053 -0.00140 2.09600 D39 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D40 -2.01790 0.00004 0.00000 0.00284 0.00070 -2.01719 D41 -1.14193 0.00133 0.00000 0.01014 0.01082 -1.13110 D42 1.58273 0.00138 0.00000 0.01967 0.02016 1.60290 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.029827 0.001800 NO RMS Displacement 0.008938 0.001200 NO Predicted change in Energy=-1.401383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013914 -0.710428 -2.499673 2 6 0 0.006486 -1.223444 -1.700175 3 6 0 -0.636743 -0.424313 -0.770154 4 6 0 0.881425 0.060338 0.598614 5 6 0 1.995080 -0.588617 0.092724 6 6 0 2.532083 -0.225777 -1.130905 7 1 0 1.546525 -1.362220 -3.167224 8 1 0 -0.005454 -2.287860 -1.535484 9 1 0 2.195439 -1.585259 0.448823 10 1 0 2.517698 0.813168 -1.408902 11 1 0 3.354357 -0.785098 -1.537297 12 1 0 0.929921 0.306295 -2.840429 13 1 0 -1.368332 -0.856975 -0.113107 14 1 0 -0.811728 0.608182 -1.015571 15 1 0 0.776049 1.115055 0.415956 16 1 0 0.439501 -0.279853 1.516820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384664 0.000000 3 C 2.407856 1.384664 0.000000 4 C 3.195468 2.774535 2.100773 0.000000 5 C 2.774535 2.751726 2.774535 1.384664 0.000000 6 C 2.100773 2.774535 3.195468 2.407856 1.384664 7 H 1.074304 2.131481 3.375244 4.080142 3.380373 8 H 2.111176 1.077148 2.111176 3.294687 3.088790 9 H 3.294687 3.088790 3.294687 2.111176 1.077148 10 H 2.402601 3.246354 3.448168 2.697084 2.119672 11 H 2.531683 3.380373 4.080142 3.375244 2.131481 12 H 1.075591 2.119672 2.697084 3.448168 3.246354 13 H 3.375244 2.131481 1.074304 2.531683 3.380373 14 H 2.697084 2.119672 1.075591 2.402601 3.246354 15 H 3.448168 3.246354 2.402601 1.075591 2.119672 16 H 4.080142 3.380373 2.531683 1.074304 2.131481 6 7 8 9 10 6 C 0.000000 7 H 2.531683 0.000000 8 H 3.294687 2.434753 0.000000 9 H 2.111176 3.680575 3.045497 0.000000 10 H 1.075591 2.960943 3.999836 3.050811 0.000000 11 H 1.074304 2.501597 3.680575 2.434753 1.808573 12 H 2.402601 1.808573 3.050811 3.999836 2.197095 13 H 4.080142 4.251975 2.434753 3.680575 4.423765 14 H 3.448168 3.751460 3.050811 3.999836 3.358841 15 H 2.697084 4.423765 3.999836 3.050811 2.540588 16 H 3.375244 4.933283 3.680575 2.434753 3.751460 11 12 13 14 15 11 H 0.000000 12 H 2.960943 0.000000 13 H 4.933283 3.751460 0.000000 14 H 4.423765 2.540588 1.808573 0.000000 15 H 3.751460 3.358841 2.960943 2.197095 0.000000 16 H 4.251975 4.423765 2.501597 2.960943 1.808573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.203928 1.050386 0.180891 2 6 0 0.000000 1.375863 -0.420703 3 6 0 -1.203928 1.050386 0.180891 4 6 0 -1.203928 -1.050386 0.180891 5 6 0 0.000000 -1.375863 -0.420703 6 6 0 1.203928 -1.050386 0.180891 7 1 0 2.125987 1.250799 -0.332695 8 1 0 0.000000 1.522749 -1.487789 9 1 0 0.000000 -1.522749 -1.487789 10 1 0 1.270294 -1.098547 1.253352 11 1 0 2.125987 -1.250799 -0.332695 12 1 0 1.270294 1.098547 1.253352 13 1 0 -2.125987 1.250799 -0.332695 14 1 0 -1.270294 1.098547 1.253352 15 1 0 -1.270294 -1.098547 1.253352 16 1 0 -2.125987 -1.250799 -0.332695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385658 3.8493402 2.4234639 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 131072 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 229.8132994266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602414490 A.U. after 9 cycles Convg = 0.6258D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002765033 -0.001428634 -0.001059832 2 6 -0.000160760 0.002342010 -0.000540870 3 6 -0.001442650 -0.001657849 -0.002445393 4 6 0.002919880 -0.000265180 0.001487827 5 6 -0.000264423 0.002308917 -0.000634332 6 6 0.001597497 -0.000035966 0.002873388 7 1 -0.000471649 -0.000079055 -0.000081001 8 1 -0.000641943 0.000592294 -0.000710655 9 1 0.000500313 0.000956941 0.000319193 10 1 0.000020412 -0.000741962 -0.000021350 11 1 0.000123632 0.000110979 0.000455700 12 1 0.000266599 -0.000663371 0.000200610 13 1 -0.000120994 -0.000139835 -0.000448409 14 1 0.000105509 -0.000635448 0.000369396 15 1 -0.000140678 -0.000714040 0.000147436 16 1 0.000474287 0.000050199 0.000088292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919880 RMS 0.001122941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003619156 RMS 0.000794062 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 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00590 0.01151 0.01394 0.02013 0.02577 Eigenvalues --- 0.04000 0.04174 0.05317 0.05338 0.06150 Eigenvalues --- 0.06191 0.06451 0.06652 0.06775 0.07022 Eigenvalues --- 0.07894 0.08135 0.08190 0.08253 0.08612 Eigenvalues --- 0.09675 0.09850 0.14738 0.14773 0.15995 Eigenvalues --- 0.17213 0.19222 0.31197 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34452 Eigenvalues --- 0.34566 0.34598 0.38487 0.40112 0.40536 Eigenvalues --- 0.42196 0.520021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21780 0.21780 0.21481 0.21481 0.21481 D36 D16 D37 D12 D38 1 0.21481 0.21182 0.21182 0.21036 0.21036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00310 0.00000 0.00590 2 R2 0.00410 0.00000 -0.00174 0.01151 3 R3 0.00301 0.00000 0.00000 0.01394 4 R4 -0.05320 -0.00310 0.00000 0.02013 5 R5 0.00000 0.00000 -0.00021 0.02577 6 R6 0.58259 0.00000 0.00000 0.04000 7 R7 -0.00410 0.00000 0.00000 0.04174 8 R8 -0.00301 0.00000 0.00000 0.05317 9 R9 -0.05320 0.00310 0.00000 0.05338 10 R10 -0.00301 0.00000 0.00028 0.06150 11 R11 -0.00410 0.00000 0.00000 0.06191 12 R12 0.05320 -0.00310 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06652 14 R14 0.00301 0.00000 0.00000 0.06775 15 R15 0.00410 0.00000 0.00004 0.07022 16 R16 -0.58259 0.00000 0.00000 0.07894 17 A1 -0.04480 -0.01115 0.00051 0.08135 18 A2 -0.01643 0.00936 0.00000 0.08190 19 A3 -0.02201 -0.00124 0.00000 0.08253 20 A4 0.00000 0.00000 0.00000 0.08612 21 A5 -0.00678 0.00492 0.00050 0.09675 22 A6 0.00678 -0.00492 0.00000 0.09850 23 A7 -0.10962 -0.00911 0.00000 0.14738 24 A8 0.04480 0.01115 0.00000 0.14773 25 A9 0.01643 -0.00936 0.00000 0.15995 26 A10 -0.04276 -0.01001 -0.00214 0.17213 27 A11 -0.00140 0.01344 0.00000 0.19222 28 A12 0.02201 0.00124 0.00201 0.31197 29 A13 -0.10962 0.00911 0.00000 0.34436 30 A14 -0.00140 -0.01344 0.00000 0.34436 31 A15 -0.04276 0.01001 0.00000 0.34436 32 A16 0.01643 0.00936 0.00000 0.34441 33 A17 0.04480 -0.01115 0.00000 0.34441 34 A18 0.02201 -0.00124 0.00000 0.34441 35 A19 0.00000 0.00000 0.00071 0.34452 36 A20 0.00678 0.00492 -0.00112 0.34566 37 A21 -0.00678 -0.00492 0.00000 0.34598 38 A22 -0.01643 -0.00936 0.00000 0.38487 39 A23 -0.04480 0.01115 -0.00154 0.40112 40 A24 -0.02201 0.00124 0.00000 0.40536 41 A25 0.10962 0.00911 0.00000 0.42196 42 A26 0.04276 0.01001 -0.00625 0.52002 43 A27 0.00140 -0.01344 0.000001000.00000 44 A28 0.10962 -0.00911 0.000001000.00000 45 A29 0.00140 0.01344 0.000001000.00000 46 A30 0.04276 -0.01001 0.000001000.00000 47 D1 0.16525 -0.08439 0.000001000.00000 48 D2 0.16372 -0.08328 0.000001000.00000 49 D3 -0.00497 -0.09063 0.000001000.00000 50 D4 -0.00649 -0.08953 0.000001000.00000 51 D5 0.05635 -0.09793 0.000001000.00000 52 D6 0.16525 -0.08439 0.000001000.00000 53 D7 -0.00497 -0.09063 0.000001000.00000 54 D8 0.05483 -0.09682 0.000001000.00000 55 D9 0.16372 -0.08328 0.000001000.00000 56 D10 -0.00649 -0.08953 0.000001000.00000 57 D11 0.00000 0.20291 0.000001000.00000 58 D12 -0.00427 0.21036 0.000001000.00000 59 D13 0.01200 0.20737 0.000001000.00000 60 D14 -0.01200 0.20737 0.000001000.00000 61 D15 -0.01628 0.21481 0.000001000.00000 62 D16 0.00000 0.21182 0.000001000.00000 63 D17 0.00427 0.21036 0.000001000.00000 64 D18 0.00000 0.21780 0.000001000.00000 65 D19 0.01628 0.21481 0.000001000.00000 66 D20 -0.05635 -0.09793 0.000001000.00000 67 D21 -0.05483 -0.09682 0.000001000.00000 68 D22 0.00497 -0.09063 0.000001000.00000 69 D23 0.00649 -0.08953 0.000001000.00000 70 D24 -0.16525 -0.08439 0.000001000.00000 71 D25 -0.16372 -0.08328 0.000001000.00000 72 D26 0.00497 -0.09063 0.000001000.00000 73 D27 -0.16525 -0.08439 0.000001000.00000 74 D28 0.00649 -0.08953 0.000001000.00000 75 D29 -0.16372 -0.08328 0.000001000.00000 76 D30 0.05635 -0.09793 0.000001000.00000 77 D31 0.05483 -0.09682 0.000001000.00000 78 D32 0.00000 0.20291 0.000001000.00000 79 D33 -0.00427 0.21036 0.000001000.00000 80 D34 0.01200 0.20737 0.000001000.00000 81 D35 -0.01200 0.20737 0.000001000.00000 82 D36 -0.01628 0.21481 0.000001000.00000 83 D37 0.00000 0.21182 0.000001000.00000 84 D38 0.00427 0.21036 0.000001000.00000 85 D39 0.00000 0.21780 0.000001000.00000 86 D40 0.01628 0.21481 0.000001000.00000 87 D41 -0.05635 -0.09793 0.000001000.00000 88 D42 -0.05483 -0.09682 0.000001000.00000 RFO step: Lambda0=5.896232852D-03 Lambda=-3.88769996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01881997 RMS(Int)= 0.00025697 Iteration 2 RMS(Cart)= 0.00027504 RMS(Int)= 0.00003267 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003267 ClnCor: largest displacement from symmetrization is 1.47D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61664 -0.00157 0.00000 -0.00373 -0.00292 2.61372 R2 2.03014 -0.00014 0.00000 -0.00069 -0.00069 2.02945 R3 2.03257 -0.00071 0.00000 -0.00234 -0.00855 2.02402 R4 2.61664 -0.00157 0.00000 -0.00362 -0.00292 2.61372 R5 2.03551 -0.00069 0.00000 0.00133 0.00133 2.03684 R6 3.96989 0.00362 0.00000 0.00777 0.00688 3.97676 R7 2.03014 -0.00014 0.00000 -0.00069 -0.00069 2.02945 R8 2.03257 -0.00071 0.00000 -0.00234 -0.00855 2.02402 R9 2.61664 -0.00157 0.00000 -0.00373 -0.00292 2.61372 R10 2.03257 -0.00071 0.00000 -0.00234 -0.00855 2.02402 R11 2.03014 -0.00014 0.00000 -0.00069 -0.00069 2.02945 R12 2.61664 -0.00157 0.00000 -0.00362 -0.00292 2.61372 R13 2.03551 -0.00069 0.00000 0.00133 0.00133 2.03684 R14 2.03257 -0.00071 0.00000 -0.00234 -0.00855 2.02402 R15 2.03014 -0.00014 0.00000 -0.00069 -0.00069 2.02945 R16 3.96989 0.00362 0.00000 0.00777 0.00688 3.97676 A1 2.08829 -0.00034 0.00000 -0.00687 -0.00678 2.08150 A2 2.06727 0.00018 0.00000 0.00113 0.00479 2.07207 A3 1.99914 0.00003 0.00000 -0.00283 -0.00853 1.99060 A4 2.10827 0.00102 0.00000 -0.00394 -0.00631 2.10196 A5 2.05157 -0.00052 0.00000 0.00516 0.00645 2.05802 A6 2.05157 -0.00052 0.00000 0.00534 0.00645 2.05802 A7 1.80807 0.00023 0.00000 0.01116 0.01107 1.81914 A8 2.08829 -0.00034 0.00000 -0.00728 -0.00678 2.08150 A9 2.06727 0.00018 0.00000 0.00147 0.00479 2.07207 A10 1.75845 0.00076 0.00000 0.00794 0.00877 1.76722 A11 1.61559 -0.00075 0.00000 -0.00295 -0.00079 1.61480 A12 1.99914 0.00003 0.00000 -0.00288 -0.00853 1.99060 A13 1.80807 0.00023 0.00000 0.01082 0.01107 1.81914 A14 1.61559 -0.00075 0.00000 -0.00246 -0.00079 1.61480 A15 1.75845 0.00076 0.00000 0.00758 0.00877 1.76722 A16 2.06727 0.00018 0.00000 0.00113 0.00479 2.07207 A17 2.08829 -0.00034 0.00000 -0.00687 -0.00678 2.08150 A18 1.99914 0.00003 0.00000 -0.00283 -0.00853 1.99060 A19 2.10827 0.00102 0.00000 -0.00394 -0.00631 2.10196 A20 2.05157 -0.00052 0.00000 0.00516 0.00645 2.05802 A21 2.05157 -0.00052 0.00000 0.00534 0.00645 2.05802 A22 2.06727 0.00018 0.00000 0.00147 0.00479 2.07207 A23 2.08829 -0.00034 0.00000 -0.00728 -0.00678 2.08150 A24 1.99914 0.00003 0.00000 -0.00288 -0.00853 1.99060 A25 1.80807 0.00023 0.00000 0.01082 0.01107 1.81914 A26 1.75845 0.00076 0.00000 0.00758 0.00877 1.76722 A27 1.61559 -0.00075 0.00000 -0.00246 -0.00079 1.61480 A28 1.80807 0.00023 0.00000 0.01116 0.01107 1.81914 A29 1.61559 -0.00075 0.00000 -0.00295 -0.00079 1.61480 A30 1.75845 0.00076 0.00000 0.00794 0.00877 1.76722 D1 3.06857 -0.00008 0.00000 -0.00492 -0.00390 3.06466 D2 0.33457 0.00009 0.00000 -0.02395 -0.02371 0.31085 D3 -0.62414 -0.00033 0.00000 -0.02260 -0.02676 -0.65090 D4 2.92505 -0.00015 0.00000 -0.04164 -0.04657 2.87848 D5 -1.13110 0.00103 0.00000 0.02225 0.01933 -1.11177 D6 -3.06857 0.00008 0.00000 0.00800 0.00390 -3.06466 D7 0.62414 0.00033 0.00000 0.02591 0.02676 0.65090 D8 1.60290 0.00085 0.00000 0.04125 0.03914 1.64204 D9 -0.33457 -0.00009 0.00000 0.02699 0.02371 -0.31085 D10 -2.92505 0.00015 0.00000 0.04490 0.04657 -2.87848 D11 0.00000 0.00000 0.00000 -0.00370 0.00000 0.00000 D12 2.09600 0.00000 0.00000 -0.00119 0.00695 2.10295 D13 -2.16999 -0.00003 0.00000 -0.00360 -0.00077 -2.17076 D14 2.16999 0.00003 0.00000 -0.00395 0.00077 2.17076 D15 -2.01719 0.00003 0.00000 -0.00145 0.00772 -2.00947 D16 0.00000 0.00000 0.00000 -0.00386 0.00000 0.00000 D17 -2.09600 0.00000 0.00000 -0.00648 -0.00695 -2.10295 D18 0.00000 0.00000 0.00000 -0.00397 0.00000 0.00000 D19 2.01719 -0.00003 0.00000 -0.00638 -0.00772 2.00947 D20 1.13110 -0.00103 0.00000 -0.01868 -0.01933 1.11177 D21 -1.60290 -0.00085 0.00000 -0.03772 -0.03914 -1.64204 D22 -0.62414 -0.00033 0.00000 -0.02260 -0.02676 -0.65090 D23 2.92505 -0.00015 0.00000 -0.04164 -0.04657 2.87848 D24 3.06857 -0.00008 0.00000 -0.00492 -0.00390 3.06466 D25 0.33457 0.00009 0.00000 -0.02395 -0.02371 0.31085 D26 0.62414 0.00033 0.00000 0.02591 0.02676 0.65090 D27 -3.06857 0.00008 0.00000 0.00800 0.00390 -3.06466 D28 -2.92505 0.00015 0.00000 0.04490 0.04657 -2.87848 D29 -0.33457 -0.00009 0.00000 0.02699 0.02371 -0.31085 D30 1.13110 -0.00103 0.00000 -0.01868 -0.01933 1.11177 D31 -1.60290 -0.00085 0.00000 -0.03772 -0.03914 -1.64204 D32 0.00000 0.00000 0.00000 -0.00370 0.00000 0.00000 D33 -2.09600 0.00000 0.00000 -0.00648 -0.00695 -2.10295 D34 2.16999 0.00003 0.00000 -0.00395 0.00077 2.17076 D35 -2.16999 -0.00003 0.00000 -0.00360 -0.00077 -2.17076 D36 2.01719 -0.00003 0.00000 -0.00638 -0.00772 2.00947 D37 0.00000 0.00000 0.00000 -0.00386 0.00000 0.00000 D38 2.09600 0.00000 0.00000 -0.00119 0.00695 2.10295 D39 0.00000 0.00000 0.00000 -0.00397 0.00000 0.00000 D40 -2.01719 0.00003 0.00000 -0.00145 0.00772 -2.00947 D41 -1.13110 0.00103 0.00000 0.02225 0.01933 -1.11177 D42 1.60290 0.00085 0.00000 0.04125 0.03914 1.64204 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.082639 0.001800 NO RMS Displacement 0.018828 0.001200 NO Predicted change in Energy=-1.486122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010173 -0.710180 -2.498405 2 6 0 -0.005732 -1.222531 -1.711987 3 6 0 -0.635679 -0.424898 -0.773921 4 6 0 0.885120 0.060593 0.597218 5 6 0 2.006442 -0.580176 0.102172 6 6 0 2.530972 -0.224689 -1.127265 7 1 0 1.534461 -1.363778 -3.170173 8 1 0 -0.049185 -2.290973 -1.576705 9 1 0 2.237243 -1.561067 0.484719 10 1 0 2.522567 0.807998 -1.411279 11 1 0 3.358191 -0.781581 -1.525913 12 1 0 0.933666 0.300767 -2.843818 13 1 0 -1.372215 -0.859952 -0.124627 14 1 0 -0.815741 0.603999 -1.010831 15 1 0 0.773159 1.111230 0.421708 16 1 0 0.451515 -0.277755 1.519632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383119 0.000000 3 C 2.400845 1.383119 0.000000 4 C 3.192587 2.787912 2.104413 0.000000 5 C 2.787912 2.784357 2.787912 1.383119 0.000000 6 C 2.104413 2.787912 3.192587 2.400845 1.383119 7 H 1.073937 2.125665 3.366456 4.079670 3.397799 8 H 2.114397 1.077849 2.114397 3.335976 3.157699 9 H 3.335976 3.157699 3.335976 2.114397 1.077849 10 H 2.402924 3.256650 3.449749 2.697018 2.117533 11 H 2.542445 3.397799 4.079670 3.366456 2.125665 12 H 1.071064 2.117533 2.697018 3.449749 3.256650 13 H 3.366456 2.125665 1.073937 2.542445 3.397799 14 H 2.697018 2.117533 1.071064 2.402924 3.256650 15 H 3.449749 3.256650 2.402924 1.071064 2.117533 16 H 4.079670 3.397799 2.542445 1.073937 2.125665 6 7 8 9 10 6 C 0.000000 7 H 2.542445 0.000000 8 H 3.335976 2.430383 0.000000 9 H 2.114397 3.727070 3.163856 0.000000 10 H 1.071064 2.964232 4.030496 3.047735 0.000000 11 H 1.073937 2.523595 3.727070 2.430383 1.799492 12 H 2.402924 1.799492 3.047735 4.030496 2.198649 13 H 4.079670 4.240042 2.430383 3.727070 4.427963 14 H 3.449749 3.749447 3.047735 4.030496 3.368423 15 H 2.697018 4.427963 4.030496 3.047735 2.551904 16 H 3.366456 4.934216 3.727070 2.430383 3.749447 11 12 13 14 15 11 H 0.000000 12 H 2.964232 0.000000 13 H 4.934216 3.749447 0.000000 14 H 4.427963 2.551904 1.799492 0.000000 15 H 3.749447 3.368423 2.964232 2.198649 0.000000 16 H 4.240042 4.427963 2.523595 2.964232 1.799492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.200423 1.052206 0.179675 2 6 0 0.000000 1.392178 -0.417337 3 6 0 -1.200423 1.052206 0.179675 4 6 0 -1.200423 -1.052206 0.179675 5 6 0 0.000000 -1.392178 -0.417337 6 6 0 1.200423 -1.052206 0.179675 7 1 0 2.120021 1.261798 -0.333892 8 1 0 0.000000 1.581928 -1.478353 9 1 0 0.000000 -1.581928 -1.478353 10 1 0 1.275952 -1.099325 1.247033 11 1 0 2.120021 -1.261798 -0.333892 12 1 0 1.275952 1.099325 1.247033 13 1 0 -2.120021 1.261798 -0.333892 14 1 0 -1.275952 1.099325 1.247033 15 1 0 -1.275952 -1.099325 1.247033 16 1 0 -2.120021 -1.261798 -0.333892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653818 3.8044047 2.4083626 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 131072 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 229.5966080646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602380891 A.U. after 10 cycles Convg = 0.2129D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603941 -0.004855987 -0.003147808 2 6 0.001084417 0.001910109 0.000718980 3 6 -0.003927405 -0.004279917 0.000334437 4 6 0.001286960 -0.002615313 0.005035665 5 6 -0.001362254 0.001129049 -0.001486918 6 6 0.004610424 -0.003191383 0.001553419 7 1 0.000340143 -0.000406316 -0.000277111 8 1 0.000713370 0.001464572 0.000438557 9 1 -0.000933099 0.000938963 -0.001045885 10 1 -0.001516459 0.002516459 -0.001024061 11 1 0.000381305 -0.000393176 -0.000240000 12 1 0.000192777 0.003062106 0.000516972 13 1 -0.000318655 -0.000292124 0.000413162 14 1 0.001019573 0.002918794 -0.000349325 15 1 -0.000689663 0.002373147 -0.001890358 16 1 -0.000277494 -0.000278984 0.000450273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035665 RMS 0.001999716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003696673 RMS 0.001045140 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01340 0.01372 0.01995 0.02602 Eigenvalues --- 0.03970 0.04195 0.05310 0.05312 0.06164 Eigenvalues --- 0.06218 0.06466 0.06719 0.06782 0.06952 Eigenvalues --- 0.07867 0.08064 0.08228 0.08296 0.08660 Eigenvalues --- 0.09806 0.09962 0.14825 0.14856 0.16150 Eigenvalues --- 0.17523 0.19247 0.30856 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34447 Eigenvalues --- 0.34598 0.34646 0.38553 0.39911 0.40547 Eigenvalues --- 0.42153 0.509591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21782 0.21782 0.21476 0.21476 0.21476 D15 D37 D16 D33 D17 1 0.21476 0.21171 0.21171 0.21088 0.21088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00305 0.00000 0.00584 2 R2 0.00410 0.00000 -0.00029 0.01340 3 R3 0.00301 0.00000 0.00000 0.01372 4 R4 -0.05315 -0.00305 0.00000 0.01995 5 R5 0.00000 0.00000 0.00103 0.02602 6 R6 0.58274 0.00000 0.00000 0.03970 7 R7 -0.00410 0.00000 0.00000 0.04195 8 R8 -0.00301 0.00000 0.00000 0.05310 9 R9 -0.05315 0.00305 0.00000 0.05312 10 R10 -0.00301 0.00000 0.00000 0.06164 11 R11 -0.00410 0.00000 -0.00149 0.06218 12 R12 0.05315 -0.00305 0.00000 0.06466 13 R13 0.00000 0.00000 0.00000 0.06719 14 R14 0.00301 0.00000 0.00000 0.06782 15 R15 0.00410 0.00000 -0.00090 0.06952 16 R16 -0.58274 0.00000 0.00000 0.07867 17 A1 -0.04650 -0.01072 -0.00040 0.08064 18 A2 -0.01746 0.00899 0.00000 0.08228 19 A3 -0.02258 -0.00121 0.00000 0.08296 20 A4 0.00000 0.00000 0.00000 0.08660 21 A5 -0.00675 0.00473 -0.00080 0.09806 22 A6 0.00675 -0.00473 0.00000 0.09962 23 A7 -0.10985 -0.00884 0.00000 0.14825 24 A8 0.04650 0.01072 0.00000 0.14856 25 A9 0.01746 -0.00899 0.00000 0.16150 26 A10 -0.04308 -0.00986 0.00352 0.17523 27 A11 -0.00092 0.01336 0.00000 0.19247 28 A12 0.02258 0.00121 0.00331 0.30856 29 A13 -0.10985 0.00884 0.00000 0.34436 30 A14 -0.00092 -0.01336 0.00000 0.34436 31 A15 -0.04308 0.00986 0.00000 0.34436 32 A16 0.01746 0.00899 0.00000 0.34441 33 A17 0.04650 -0.01072 0.00000 0.34441 34 A18 0.02258 -0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00227 0.34447 36 A20 0.00675 0.00473 0.00000 0.34598 37 A21 -0.00675 -0.00473 0.00471 0.34646 38 A22 -0.01746 -0.00899 0.00000 0.38553 39 A23 -0.04650 0.01072 -0.00621 0.39911 40 A24 -0.02258 0.00121 0.00000 0.40547 41 A25 0.10985 0.00884 0.00000 0.42153 42 A26 0.04308 0.00986 -0.00138 0.50959 43 A27 0.00092 -0.01336 0.000001000.00000 44 A28 0.10985 -0.00884 0.000001000.00000 45 A29 0.00092 0.01336 0.000001000.00000 46 A30 0.04308 -0.00986 0.000001000.00000 47 D1 0.16456 -0.08408 0.000001000.00000 48 D2 0.16310 -0.08306 0.000001000.00000 49 D3 -0.00510 -0.08995 0.000001000.00000 50 D4 -0.00656 -0.08893 0.000001000.00000 51 D5 0.05636 -0.09731 0.000001000.00000 52 D6 0.16456 -0.08408 0.000001000.00000 53 D7 -0.00510 -0.08995 0.000001000.00000 54 D8 0.05490 -0.09628 0.000001000.00000 55 D9 0.16310 -0.08306 0.000001000.00000 56 D10 -0.00656 -0.08893 0.000001000.00000 57 D11 0.00000 0.20394 0.000001000.00000 58 D12 -0.00396 0.21088 0.000001000.00000 59 D13 0.01294 0.20782 0.000001000.00000 60 D14 -0.01294 0.20782 0.000001000.00000 61 D15 -0.01690 0.21476 0.000001000.00000 62 D16 0.00000 0.21171 0.000001000.00000 63 D17 0.00396 0.21088 0.000001000.00000 64 D18 0.00000 0.21782 0.000001000.00000 65 D19 0.01690 0.21476 0.000001000.00000 66 D20 -0.05636 -0.09731 0.000001000.00000 67 D21 -0.05490 -0.09628 0.000001000.00000 68 D22 0.00510 -0.08995 0.000001000.00000 69 D23 0.00656 -0.08893 0.000001000.00000 70 D24 -0.16456 -0.08408 0.000001000.00000 71 D25 -0.16310 -0.08306 0.000001000.00000 72 D26 0.00510 -0.08995 0.000001000.00000 73 D27 -0.16456 -0.08408 0.000001000.00000 74 D28 0.00656 -0.08893 0.000001000.00000 75 D29 -0.16310 -0.08306 0.000001000.00000 76 D30 0.05636 -0.09731 0.000001000.00000 77 D31 0.05490 -0.09628 0.000001000.00000 78 D32 0.00000 0.20394 0.000001000.00000 79 D33 -0.00396 0.21088 0.000001000.00000 80 D34 0.01294 0.20782 0.000001000.00000 81 D35 -0.01294 0.20782 0.000001000.00000 82 D36 -0.01690 0.21476 0.000001000.00000 83 D37 0.00000 0.21171 0.000001000.00000 84 D38 0.00396 0.21088 0.000001000.00000 85 D39 0.00000 0.21782 0.000001000.00000 86 D40 0.01690 0.21476 0.000001000.00000 87 D41 -0.05636 -0.09731 0.000001000.00000 88 D42 -0.05490 -0.09628 0.000001000.00000 RFO step: Lambda0=5.841082344D-03 Lambda=-3.87139769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00659394 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00005141 RMS(Int)= 0.00001937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001937 ClnCor: largest displacement from symmetrization is 3.49D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 0.00104 0.00000 0.00144 0.00163 2.61535 R2 2.02945 0.00059 0.00000 0.00104 0.00104 2.03049 R3 2.02402 0.00271 0.00000 0.00722 0.00574 2.02976 R4 2.61372 0.00104 0.00000 0.00146 0.00163 2.61535 R5 2.03684 -0.00143 0.00000 -0.00215 -0.00215 2.03469 R6 3.97676 0.00104 0.00000 0.00238 0.00218 3.97895 R7 2.02945 0.00059 0.00000 0.00104 0.00104 2.03049 R8 2.02402 0.00271 0.00000 0.00722 0.00574 2.02976 R9 2.61372 0.00104 0.00000 0.00144 0.00163 2.61535 R10 2.02402 0.00271 0.00000 0.00722 0.00574 2.02976 R11 2.02945 0.00059 0.00000 0.00104 0.00104 2.03049 R12 2.61372 0.00104 0.00000 0.00146 0.00163 2.61535 R13 2.03684 -0.00143 0.00000 -0.00215 -0.00215 2.03469 R14 2.02402 0.00271 0.00000 0.00722 0.00574 2.02976 R15 2.02945 0.00059 0.00000 0.00104 0.00104 2.03049 R16 3.97676 0.00104 0.00000 0.00238 0.00218 3.97895 A1 2.08150 0.00035 0.00000 0.00436 0.00437 2.08587 A2 2.07207 -0.00006 0.00000 -0.00181 -0.00098 2.07108 A3 1.99060 0.00028 0.00000 0.00568 0.00432 1.99492 A4 2.10196 0.00370 0.00000 0.01162 0.01109 2.11304 A5 2.05802 -0.00178 0.00000 -0.00483 -0.00452 2.05349 A6 2.05802 -0.00178 0.00000 -0.00479 -0.00452 2.05349 A7 1.81914 -0.00090 0.00000 -0.00690 -0.00689 1.81225 A8 2.08150 0.00035 0.00000 0.00427 0.00437 2.08587 A9 2.07207 -0.00006 0.00000 -0.00173 -0.00098 2.07108 A10 1.76722 0.00041 0.00000 -0.00296 -0.00277 1.76445 A11 1.61480 -0.00052 0.00000 -0.00497 -0.00450 1.61031 A12 1.99060 0.00028 0.00000 0.00567 0.00432 1.99492 A13 1.81914 -0.00090 0.00000 -0.00698 -0.00689 1.81225 A14 1.61480 -0.00052 0.00000 -0.00486 -0.00450 1.61031 A15 1.76722 0.00041 0.00000 -0.00304 -0.00277 1.76445 A16 2.07207 -0.00006 0.00000 -0.00181 -0.00098 2.07108 A17 2.08150 0.00035 0.00000 0.00436 0.00437 2.08587 A18 1.99060 0.00028 0.00000 0.00568 0.00432 1.99492 A19 2.10196 0.00370 0.00000 0.01162 0.01109 2.11304 A20 2.05802 -0.00178 0.00000 -0.00483 -0.00452 2.05349 A21 2.05802 -0.00178 0.00000 -0.00479 -0.00452 2.05349 A22 2.07207 -0.00006 0.00000 -0.00173 -0.00098 2.07108 A23 2.08150 0.00035 0.00000 0.00427 0.00437 2.08587 A24 1.99060 0.00028 0.00000 0.00567 0.00432 1.99492 A25 1.81914 -0.00090 0.00000 -0.00698 -0.00689 1.81225 A26 1.76722 0.00041 0.00000 -0.00304 -0.00277 1.76445 A27 1.61480 -0.00052 0.00000 -0.00486 -0.00450 1.61031 A28 1.81914 -0.00090 0.00000 -0.00690 -0.00689 1.81225 A29 1.61480 -0.00052 0.00000 -0.00497 -0.00450 1.61031 A30 1.76722 0.00041 0.00000 -0.00296 -0.00277 1.76445 D1 3.06466 -0.00020 0.00000 0.00160 0.00185 3.06651 D2 0.31085 -0.00019 0.00000 -0.00296 -0.00290 0.30795 D3 -0.65090 0.00095 0.00000 0.01887 0.01791 -0.63299 D4 2.87848 0.00096 0.00000 0.01431 0.01316 2.89163 D5 -1.11177 0.00025 0.00000 -0.00732 -0.00802 -1.11980 D6 -3.06466 0.00020 0.00000 -0.00088 -0.00185 -3.06651 D7 0.65090 -0.00095 0.00000 -0.01809 -0.01791 0.63299 D8 1.64204 0.00024 0.00000 -0.00277 -0.00327 1.63877 D9 -0.31085 0.00019 0.00000 0.00367 0.00290 -0.30795 D10 -2.87848 -0.00096 0.00000 -0.01354 -0.01316 -2.89163 D11 0.00000 0.00000 0.00000 -0.00088 0.00000 0.00000 D12 2.10295 -0.00041 0.00000 -0.00573 -0.00379 2.09917 D13 -2.17076 -0.00020 0.00000 -0.00149 -0.00080 -2.17156 D14 2.17076 0.00020 0.00000 -0.00030 0.00080 2.17156 D15 -2.00947 -0.00022 0.00000 -0.00515 -0.00298 -2.01246 D16 0.00000 0.00000 0.00000 -0.00091 0.00000 0.00000 D17 -2.10295 0.00041 0.00000 0.00392 0.00379 -2.09917 D18 0.00000 0.00000 0.00000 -0.00094 0.00000 0.00000 D19 2.00947 0.00022 0.00000 0.00331 0.00298 2.01246 D20 1.11177 -0.00025 0.00000 0.00816 0.00802 1.11980 D21 -1.64204 -0.00024 0.00000 0.00359 0.00327 -1.63877 D22 -0.65090 0.00095 0.00000 0.01887 0.01791 -0.63299 D23 2.87848 0.00096 0.00000 0.01431 0.01316 2.89163 D24 3.06466 -0.00020 0.00000 0.00160 0.00185 3.06651 D25 0.31085 -0.00019 0.00000 -0.00296 -0.00290 0.30795 D26 0.65090 -0.00095 0.00000 -0.01809 -0.01791 0.63299 D27 -3.06466 0.00020 0.00000 -0.00088 -0.00185 -3.06651 D28 -2.87848 -0.00096 0.00000 -0.01354 -0.01316 -2.89163 D29 -0.31085 0.00019 0.00000 0.00367 0.00290 -0.30795 D30 1.11177 -0.00025 0.00000 0.00816 0.00802 1.11980 D31 -1.64204 -0.00024 0.00000 0.00359 0.00327 -1.63877 D32 0.00000 0.00000 0.00000 -0.00088 0.00000 0.00000 D33 -2.10295 0.00041 0.00000 0.00392 0.00379 -2.09917 D34 2.17076 0.00020 0.00000 -0.00030 0.00080 2.17156 D35 -2.17076 -0.00020 0.00000 -0.00149 -0.00080 -2.17156 D36 2.00947 0.00022 0.00000 0.00331 0.00298 2.01246 D37 0.00000 0.00000 0.00000 -0.00091 0.00000 0.00000 D38 2.10295 -0.00041 0.00000 -0.00573 -0.00379 2.09917 D39 0.00000 0.00000 0.00000 -0.00094 0.00000 0.00000 D40 -2.00947 -0.00022 0.00000 -0.00515 -0.00298 -2.01246 D41 -1.11177 0.00025 0.00000 -0.00732 -0.00802 -1.11980 D42 1.64204 0.00024 0.00000 -0.00277 -0.00327 1.63877 Item Value Threshold Converged? Maximum Force 0.003697 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.021840 0.001800 NO RMS Displacement 0.006460 0.001200 NO Predicted change in Energy=-1.913050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012912 -0.711334 -2.501920 2 6 0 0.000246 -1.219059 -1.706856 3 6 0 -0.639164 -0.424973 -0.770915 4 6 0 0.882469 0.060785 0.600977 5 6 0 2.000186 -0.580609 0.096273 6 6 0 2.534545 -0.225576 -1.130029 7 1 0 1.539385 -1.366648 -3.171184 8 1 0 -0.037882 -2.285934 -1.566752 9 1 0 2.225686 -1.563325 0.474062 10 1 0 2.521954 0.809300 -1.417373 11 1 0 3.359882 -0.785483 -1.529840 12 1 0 0.938998 0.303966 -2.844553 13 1 0 -1.373383 -0.861766 -0.119257 14 1 0 -0.815623 0.608102 -1.006103 15 1 0 0.767333 1.113436 0.421077 16 1 0 0.447114 -0.280601 1.522088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383981 0.000000 3 C 2.409925 1.383981 0.000000 4 C 3.200180 2.782519 2.105568 0.000000 5 C 2.782519 2.767427 2.782519 1.383981 0.000000 6 C 2.105568 2.782519 3.200180 2.409925 1.383981 7 H 1.074488 2.129551 3.375518 4.086356 3.392120 8 H 2.111415 1.076710 2.111415 3.324632 3.134885 9 H 3.324632 3.134885 3.324632 2.111415 1.076710 10 H 2.401204 3.249162 3.454563 2.705905 2.120192 11 H 2.541399 3.392120 4.086356 3.375518 2.129551 12 H 1.074102 2.120192 2.705905 3.454563 3.249162 13 H 3.375518 2.129551 1.074488 2.541399 3.392120 14 H 2.705905 2.120192 1.074102 2.401204 3.249162 15 H 3.454563 3.249162 2.401204 1.074102 2.120192 16 H 4.086356 3.392120 2.541399 1.074488 2.129551 6 7 8 9 10 6 C 0.000000 7 H 2.541399 0.000000 8 H 3.324632 2.430444 0.000000 9 H 2.111415 3.714500 3.132223 0.000000 10 H 1.074102 2.962440 4.019396 3.048713 0.000000 11 H 1.074488 2.519122 3.714500 2.430444 1.805022 12 H 2.401204 1.805022 3.048713 4.019396 2.190424 13 H 4.086356 4.248928 2.430444 3.714500 4.432970 14 H 3.454563 3.759425 3.048713 4.019396 3.368835 15 H 2.705905 4.432970 4.019396 3.048713 2.559510 16 H 3.375518 4.939571 3.714500 2.430444 3.759425 11 12 13 14 15 11 H 0.000000 12 H 2.962440 0.000000 13 H 4.939571 3.759425 0.000000 14 H 4.432970 2.559510 1.805022 0.000000 15 H 3.759425 3.368835 2.962440 2.190424 0.000000 16 H 4.248928 4.432970 2.519122 2.962440 1.805022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.204963 1.052784 0.178978 2 6 0 0.000000 1.383714 -0.415963 3 6 0 -1.204963 1.052784 0.178978 4 6 0 -1.204963 -1.052784 0.178978 5 6 0 0.000000 -1.383714 -0.415963 6 6 0 1.204963 -1.052784 0.178978 7 1 0 2.124464 1.259561 -0.337051 8 1 0 0.000000 1.566112 -1.477112 9 1 0 0.000000 -1.566112 -1.477112 10 1 0 1.279755 -1.095212 1.249632 11 1 0 2.124464 -1.259561 -0.337051 12 1 0 1.279755 1.095212 1.249632 13 1 0 -2.124464 1.259561 -0.337051 14 1 0 -1.279755 1.095212 1.249632 15 1 0 -1.279755 -1.095212 1.249632 16 1 0 -2.124464 -1.259561 -0.337051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396603 3.8238994 2.4086573 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 131072 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 229.5288027393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602586010 A.U. after 9 cycles Convg = 0.5475D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001968964 -0.001992559 -0.001476905 2 6 -0.000698767 0.001719325 -0.000951334 3 6 -0.001897418 -0.002004960 -0.001551869 4 6 0.002214414 -0.000692323 0.002155324 5 6 0.000353694 0.002055307 -0.000002444 6 6 0.002142868 -0.000679921 0.002230288 7 1 -0.000368878 -0.000143305 0.000061489 8 1 0.000522106 0.000449315 0.000423969 9 1 -0.000572318 0.000099937 -0.000562754 10 1 -0.000663815 0.000290502 -0.000214822 11 1 0.000006297 -0.000023536 0.000399744 12 1 0.000134981 0.000545505 0.000505366 13 1 0.000015040 -0.000209851 -0.000340771 14 1 0.000594672 0.000465825 0.000023713 15 1 -0.000204124 0.000210822 -0.000696475 16 1 0.000390215 -0.000090082 -0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230288 RMS 0.001051259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002537273 RMS 0.000531933 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00587 0.00740 0.01384 0.01727 0.01990 Eigenvalues --- 0.03988 0.04148 0.05301 0.05329 0.06187 Eigenvalues --- 0.06200 0.06449 0.06671 0.06770 0.06871 Eigenvalues --- 0.07869 0.07989 0.08204 0.08279 0.08652 Eigenvalues --- 0.09899 0.09961 0.14876 0.14904 0.16047 Eigenvalues --- 0.19266 0.19569 0.29422 0.34416 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.34974 0.38515 0.38627 0.40563 Eigenvalues --- 0.42183 0.509081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21781 0.21781 0.21476 0.21476 0.21476 D40 D16 D37 D17 D33 1 0.21476 0.21171 0.21171 0.21058 0.21058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.00305 0.00000 0.00587 2 R2 0.00410 0.00000 0.00127 0.00740 3 R3 0.00301 0.00000 0.00000 0.01384 4 R4 -0.05313 -0.00305 -0.00071 0.01727 5 R5 0.00000 0.00000 0.00000 0.01990 6 R6 0.58292 0.00000 0.00000 0.03988 7 R7 -0.00410 0.00000 0.00000 0.04148 8 R8 -0.00301 0.00000 0.00000 0.05301 9 R9 -0.05313 0.00305 0.00000 0.05329 10 R10 -0.00301 0.00000 -0.00046 0.06187 11 R11 -0.00410 0.00000 0.00000 0.06200 12 R12 0.05313 -0.00305 0.00000 0.06449 13 R13 0.00000 0.00000 0.00000 0.06671 14 R14 0.00301 0.00000 0.00000 0.06770 15 R15 0.00410 0.00000 -0.00047 0.06871 16 R16 -0.58292 0.00000 0.00000 0.07869 17 A1 -0.04561 -0.01093 0.00004 0.07989 18 A2 -0.01647 0.00926 0.00000 0.08204 19 A3 -0.02202 -0.00121 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00674 0.00462 0.00000 0.09899 22 A6 0.00674 -0.00462 0.00021 0.09961 23 A7 -0.10977 -0.00885 0.00000 0.14876 24 A8 0.04561 0.01093 0.00000 0.14904 25 A9 0.01647 -0.00926 0.00000 0.16047 26 A10 -0.04310 -0.00997 0.00000 0.19266 27 A11 -0.00078 0.01344 -0.00100 0.19569 28 A12 0.02202 0.00121 0.00226 0.29422 29 A13 -0.10977 0.00885 -0.00061 0.34416 30 A14 -0.00078 -0.01344 0.00000 0.34436 31 A15 -0.04310 0.00997 0.00000 0.34436 32 A16 0.01647 0.00926 0.00000 0.34436 33 A17 0.04561 -0.01093 0.00000 0.34441 34 A18 0.02202 -0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00674 0.00462 0.00000 0.34598 37 A21 -0.00674 -0.00462 0.00063 0.34974 38 A22 -0.01647 -0.00926 0.00000 0.38515 39 A23 -0.04561 0.01093 -0.00163 0.38627 40 A24 -0.02202 0.00121 0.00000 0.40563 41 A25 0.10977 0.00885 0.00000 0.42183 42 A26 0.04310 0.00997 -0.00357 0.50908 43 A27 0.00078 -0.01344 0.000001000.00000 44 A28 0.10977 -0.00885 0.000001000.00000 45 A29 0.00078 0.01344 0.000001000.00000 46 A30 0.04310 -0.00997 0.000001000.00000 47 D1 0.16482 -0.08433 0.000001000.00000 48 D2 0.16340 -0.08335 0.000001000.00000 49 D3 -0.00532 -0.09024 0.000001000.00000 50 D4 -0.00674 -0.08927 0.000001000.00000 51 D5 0.05582 -0.09769 0.000001000.00000 52 D6 0.16482 -0.08433 0.000001000.00000 53 D7 -0.00532 -0.09024 0.000001000.00000 54 D8 0.05439 -0.09672 0.000001000.00000 55 D9 0.16340 -0.08335 0.000001000.00000 56 D10 -0.00674 -0.08927 0.000001000.00000 57 D11 0.00000 0.20335 0.000001000.00000 58 D12 -0.00380 0.21058 0.000001000.00000 59 D13 0.01278 0.20753 0.000001000.00000 60 D14 -0.01278 0.20753 0.000001000.00000 61 D15 -0.01657 0.21476 0.000001000.00000 62 D16 0.00000 0.21171 0.000001000.00000 63 D17 0.00380 0.21058 0.000001000.00000 64 D18 0.00000 0.21781 0.000001000.00000 65 D19 0.01657 0.21476 0.000001000.00000 66 D20 -0.05582 -0.09769 0.000001000.00000 67 D21 -0.05439 -0.09672 0.000001000.00000 68 D22 0.00532 -0.09024 0.000001000.00000 69 D23 0.00674 -0.08927 0.000001000.00000 70 D24 -0.16482 -0.08433 0.000001000.00000 71 D25 -0.16340 -0.08335 0.000001000.00000 72 D26 0.00532 -0.09024 0.000001000.00000 73 D27 -0.16482 -0.08433 0.000001000.00000 74 D28 0.00674 -0.08927 0.000001000.00000 75 D29 -0.16340 -0.08335 0.000001000.00000 76 D30 0.05582 -0.09769 0.000001000.00000 77 D31 0.05439 -0.09672 0.000001000.00000 78 D32 0.00000 0.20335 0.000001000.00000 79 D33 -0.00380 0.21058 0.000001000.00000 80 D34 0.01278 0.20753 0.000001000.00000 81 D35 -0.01278 0.20753 0.000001000.00000 82 D36 -0.01657 0.21476 0.000001000.00000 83 D37 0.00000 0.21171 0.000001000.00000 84 D38 0.00380 0.21058 0.000001000.00000 85 D39 0.00000 0.21781 0.000001000.00000 86 D40 0.01657 0.21476 0.000001000.00000 87 D41 -0.05582 -0.09769 0.000001000.00000 88 D42 -0.05439 -0.09672 0.000001000.00000 RFO step: Lambda0=5.872537511D-03 Lambda=-3.02855490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01611623 RMS(Int)= 0.00022693 Iteration 2 RMS(Cart)= 0.00024747 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010593 ClnCor: largest displacement from symmetrization is 5.06D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61535 -0.00107 0.00000 -0.00646 -0.00366 2.61168 R2 2.03049 -0.00013 0.00000 -0.00251 -0.00251 2.02798 R3 2.02976 0.00035 0.00000 0.00021 -0.02156 2.00820 R4 2.61535 -0.00107 0.00000 -0.00608 -0.00366 2.61168 R5 2.03469 -0.00041 0.00000 0.00291 0.00288 2.03757 R6 3.97895 0.00254 0.00000 0.05362 0.05051 4.02946 R7 2.03049 -0.00013 0.00000 -0.00251 -0.00251 2.02798 R8 2.02976 0.00035 0.00000 0.00021 -0.02156 2.00820 R9 2.61535 -0.00107 0.00000 -0.00646 -0.00366 2.61168 R10 2.02976 0.00035 0.00000 0.00021 -0.02156 2.00820 R11 2.03049 -0.00013 0.00000 -0.00251 -0.00251 2.02798 R12 2.61535 -0.00107 0.00000 -0.00608 -0.00366 2.61168 R13 2.03469 -0.00041 0.00000 0.00291 0.00288 2.03757 R14 2.02976 0.00035 0.00000 0.00021 -0.02156 2.00820 R15 2.03049 -0.00013 0.00000 -0.00251 -0.00251 2.02798 R16 3.97895 0.00254 0.00000 0.05362 0.05051 4.02946 A1 2.08587 -0.00017 0.00000 0.00627 0.00662 2.09249 A2 2.07108 0.00000 0.00000 -0.00048 0.01242 2.08350 A3 1.99492 0.00023 0.00000 0.01404 -0.00554 1.98938 A4 2.11304 0.00081 0.00000 -0.00533 -0.01366 2.09939 A5 2.05349 -0.00045 0.00000 0.00379 0.00846 2.06196 A6 2.05349 -0.00045 0.00000 0.00437 0.00846 2.06196 A7 1.81225 0.00003 0.00000 -0.01190 -0.01227 1.79998 A8 2.08587 -0.00017 0.00000 0.00491 0.00662 2.09249 A9 2.07108 0.00000 0.00000 0.00067 0.01242 2.08350 A10 1.76445 0.00038 0.00000 -0.01399 -0.01115 1.75330 A11 1.61031 -0.00052 0.00000 -0.00985 -0.00249 1.60782 A12 1.99492 0.00023 0.00000 0.01389 -0.00554 1.98938 A13 1.81225 0.00003 0.00000 -0.01301 -0.01227 1.79998 A14 1.61031 -0.00052 0.00000 -0.00818 -0.00249 1.60782 A15 1.76445 0.00038 0.00000 -0.01523 -0.01115 1.75330 A16 2.07108 0.00000 0.00000 -0.00048 0.01242 2.08350 A17 2.08587 -0.00017 0.00000 0.00627 0.00662 2.09249 A18 1.99492 0.00023 0.00000 0.01404 -0.00554 1.98938 A19 2.11304 0.00081 0.00000 -0.00533 -0.01366 2.09939 A20 2.05349 -0.00045 0.00000 0.00379 0.00846 2.06196 A21 2.05349 -0.00045 0.00000 0.00437 0.00846 2.06196 A22 2.07108 0.00000 0.00000 0.00067 0.01242 2.08350 A23 2.08587 -0.00017 0.00000 0.00491 0.00662 2.09249 A24 1.99492 0.00023 0.00000 0.01389 -0.00554 1.98938 A25 1.81225 0.00003 0.00000 -0.01301 -0.01227 1.79998 A26 1.76445 0.00038 0.00000 -0.01523 -0.01115 1.75330 A27 1.61031 -0.00052 0.00000 -0.00818 -0.00249 1.60782 A28 1.81225 0.00003 0.00000 -0.01190 -0.01227 1.79998 A29 1.61031 -0.00052 0.00000 -0.00985 -0.00249 1.60782 A30 1.76445 0.00038 0.00000 -0.01399 -0.01115 1.75330 D1 3.06651 -0.00010 0.00000 0.00995 0.01313 3.07965 D2 0.30795 0.00026 0.00000 0.00071 0.00156 0.30952 D3 -0.63299 0.00008 0.00000 0.05283 0.03863 -0.59436 D4 2.89163 0.00045 0.00000 0.04359 0.02707 2.91870 D5 -1.11980 0.00051 0.00000 -0.02291 -0.03249 -1.15228 D6 -3.06651 0.00010 0.00000 0.00057 -0.01313 -3.07965 D7 0.63299 -0.00008 0.00000 -0.04158 -0.03863 0.59436 D8 1.63877 0.00015 0.00000 -0.01379 -0.02092 1.61785 D9 -0.30795 -0.00026 0.00000 0.00969 -0.00156 -0.30952 D10 -2.89163 -0.00045 0.00000 -0.03246 -0.02707 -2.91870 D11 0.00000 0.00000 0.00000 -0.01268 0.00000 0.00000 D12 2.09917 -0.00016 0.00000 -0.01817 0.00995 2.10912 D13 -2.17156 0.00001 0.00000 -0.00774 0.00223 -2.16933 D14 2.17156 -0.00001 0.00000 -0.01814 -0.00223 2.16933 D15 -2.01246 -0.00017 0.00000 -0.02363 0.00772 -2.00474 D16 0.00000 0.00000 0.00000 -0.01320 0.00000 0.00000 D17 -2.09917 0.00016 0.00000 -0.00809 -0.00995 -2.10912 D18 0.00000 0.00000 0.00000 -0.01358 0.00000 0.00000 D19 2.01246 0.00017 0.00000 -0.00316 -0.00772 2.00474 D20 1.11980 -0.00051 0.00000 0.03509 0.03249 1.15228 D21 -1.63877 -0.00015 0.00000 0.02585 0.02092 -1.61785 D22 -0.63299 0.00008 0.00000 0.05283 0.03863 -0.59436 D23 2.89163 0.00045 0.00000 0.04359 0.02707 2.91870 D24 3.06651 -0.00010 0.00000 0.00995 0.01313 3.07965 D25 0.30795 0.00026 0.00000 0.00071 0.00156 0.30952 D26 0.63299 -0.00008 0.00000 -0.04158 -0.03863 0.59436 D27 -3.06651 0.00010 0.00000 0.00057 -0.01313 -3.07965 D28 -2.89163 -0.00045 0.00000 -0.03246 -0.02707 -2.91870 D29 -0.30795 -0.00026 0.00000 0.00969 -0.00156 -0.30952 D30 1.11980 -0.00051 0.00000 0.03509 0.03249 1.15228 D31 -1.63877 -0.00015 0.00000 0.02585 0.02092 -1.61785 D32 0.00000 0.00000 0.00000 -0.01268 0.00000 0.00000 D33 -2.09917 0.00016 0.00000 -0.00809 -0.00995 -2.10912 D34 2.17156 -0.00001 0.00000 -0.01814 -0.00223 2.16933 D35 -2.17156 0.00001 0.00000 -0.00774 0.00223 -2.16933 D36 2.01246 0.00017 0.00000 -0.00316 -0.00772 2.00474 D37 0.00000 0.00000 0.00000 -0.01320 0.00000 0.00000 D38 2.09917 -0.00016 0.00000 -0.01817 0.00995 2.10912 D39 0.00000 0.00000 0.00000 -0.01358 0.00000 0.00000 D40 -2.01246 -0.00017 0.00000 -0.02363 0.00772 -2.00474 D41 -1.11980 0.00051 0.00000 -0.02291 -0.03249 -1.15228 D42 1.63877 0.00015 0.00000 -0.01379 -0.02092 1.61785 Item Value Threshold Converged? Maximum Force 0.002537 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.039681 0.001800 NO RMS Displacement 0.014919 0.001200 NO Predicted change in Energy= 4.111557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998160 -0.705613 -2.508095 2 6 0 0.003626 -1.226864 -1.702339 3 6 0 -0.645200 -0.420763 -0.786222 4 6 0 0.895749 0.071161 0.603085 5 6 0 1.998385 -0.590069 0.096119 6 6 0 2.539110 -0.213690 -1.118789 7 1 0 1.536967 -1.349250 -3.176747 8 1 0 -0.017186 -2.293468 -1.545753 9 1 0 2.207503 -1.583271 0.460007 10 1 0 2.522065 0.810395 -1.402116 11 1 0 3.359427 -0.767458 -1.533633 12 1 0 0.924261 0.300321 -2.842683 13 1 0 -1.376173 -0.844303 -0.124430 14 1 0 -0.815262 0.601840 -1.020054 15 1 0 0.782543 1.111914 0.420513 16 1 0 0.446288 -0.262512 1.518684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382044 0.000000 3 C 2.397211 1.382044 0.000000 4 C 3.208318 2.792084 2.132296 0.000000 5 C 2.792084 2.760258 2.792084 1.382044 0.000000 6 C 2.132296 2.792084 3.208318 2.397211 1.382044 7 H 1.073162 2.130726 3.367276 4.088503 3.391300 8 H 2.116202 1.078237 2.116202 3.323014 3.108028 9 H 3.323014 3.108028 3.323014 2.116202 1.078237 10 H 2.417386 3.253167 3.453497 2.685554 2.116660 11 H 2.555187 3.391300 4.088503 3.367276 2.130726 12 H 1.062692 2.116660 2.685554 3.453497 3.253167 13 H 3.367276 2.130726 1.073162 2.555187 3.391300 14 H 2.685554 2.116660 1.062692 2.417386 3.253167 15 H 3.453497 3.253167 2.417386 1.062692 2.116660 16 H 4.088503 3.391300 2.555187 1.073162 2.130726 6 7 8 9 10 6 C 0.000000 7 H 2.555187 0.000000 8 H 3.323014 2.442761 0.000000 9 H 2.116202 3.705451 3.078424 0.000000 10 H 1.062692 2.963748 4.012779 3.048949 0.000000 11 H 1.073162 2.521838 3.705451 2.442761 1.791115 12 H 2.417386 1.791115 3.048949 4.012779 2.210970 13 H 4.088503 4.249469 2.442761 3.705451 4.423434 14 H 3.453497 3.740462 3.048949 4.012779 3.365593 15 H 2.685554 4.423434 4.012779 3.048949 2.537485 16 H 3.367276 4.941423 3.705451 2.442761 3.740462 11 12 13 14 15 11 H 0.000000 12 H 2.963748 0.000000 13 H 4.941423 3.740462 0.000000 14 H 4.423434 2.537485 1.791115 0.000000 15 H 3.740462 3.365593 2.963748 2.210970 0.000000 16 H 4.249469 4.423434 2.521838 2.963748 1.791115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.198605 1.066148 0.184549 2 6 0 0.000000 1.380129 -0.427665 3 6 0 -1.198605 1.066148 0.184549 4 6 0 -1.198605 -1.066148 0.184549 5 6 0 0.000000 -1.380129 -0.427665 6 6 0 1.198605 -1.066148 0.184549 7 1 0 2.124735 1.260919 -0.321440 8 1 0 0.000000 1.539212 -1.494102 9 1 0 0.000000 -1.539212 -1.494102 10 1 0 1.268743 -1.105485 1.244194 11 1 0 2.124735 -1.260919 -0.321440 12 1 0 1.268743 1.105485 1.244194 13 1 0 -2.124735 1.260919 -0.321440 14 1 0 -1.268743 1.105485 1.244194 15 1 0 -1.268743 -1.105485 1.244194 16 1 0 -2.124735 -1.260919 -0.321440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602343 3.7838826 2.4061790 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 131072 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 229.4928279473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.601999275 A.U. after 10 cycles Convg = 0.2937D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002319205 -0.011230001 0.000949158 2 6 -0.001375940 0.004471711 -0.002052959 3 6 -0.000755446 -0.010697059 0.004170704 4 6 -0.000327154 -0.010560333 0.004556848 5 6 0.000503492 0.005071690 -0.000358479 6 6 0.002747497 -0.011093275 0.001335303 7 1 -0.000012164 -0.001442528 -0.000189366 8 1 0.000039461 0.002054127 -0.000302153 9 1 -0.000402146 0.001913151 -0.000700303 10 1 -0.001619600 0.008929620 -0.001488770 11 1 0.000659871 -0.001227991 0.000416535 12 1 -0.001503427 0.008966706 -0.001384030 13 1 -0.000422232 -0.001371449 0.000240294 14 1 0.000007477 0.008704815 -0.002967119 15 1 -0.000108696 0.008667729 -0.003071859 16 1 0.000249802 -0.001156912 0.000846195 ------------------------------------------------------------------- Cartesian Forces: Max 0.011230001 RMS 0.004418665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009028110 RMS 0.002215312 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.00856 0.01409 0.01986 0.02008 Eigenvalues --- 0.04011 0.04144 0.05265 0.05321 0.06224 Eigenvalues --- 0.06398 0.06409 0.06561 0.06567 0.06743 Eigenvalues --- 0.07712 0.07880 0.08188 0.08253 0.08605 Eigenvalues --- 0.09782 0.09885 0.14902 0.14923 0.15870 Eigenvalues --- 0.19055 0.19229 0.29471 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34461 Eigenvalues --- 0.34598 0.36263 0.38532 0.39096 0.40492 Eigenvalues --- 0.42215 0.507581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21816 0.21816 0.21519 0.21519 0.21519 D15 D37 D16 D33 D17 1 0.21519 0.21222 0.21222 0.21071 0.21071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05341 0.00315 0.00000 0.00586 2 R2 0.00410 0.00000 0.00094 0.00856 3 R3 0.00301 0.00000 0.00000 0.01409 4 R4 -0.05341 -0.00315 0.00000 0.01986 5 R5 0.00000 0.00000 -0.00180 0.02008 6 R6 0.58171 0.00000 0.00000 0.04011 7 R7 -0.00410 0.00000 0.00000 0.04144 8 R8 -0.00301 0.00000 0.00000 0.05265 9 R9 -0.05341 0.00315 0.00000 0.05321 10 R10 -0.00301 0.00000 0.00000 0.06224 11 R11 -0.00410 0.00000 -0.00146 0.06398 12 R12 0.05341 -0.00315 0.00000 0.06409 13 R13 0.00000 0.00000 0.00000 0.06561 14 R14 0.00301 0.00000 -0.00245 0.06567 15 R15 0.00410 0.00000 0.00000 0.06743 16 R16 -0.58171 0.00000 -0.00150 0.07712 17 A1 -0.04331 -0.01111 0.00000 0.07880 18 A2 -0.01518 0.00936 0.00000 0.08188 19 A3 -0.02080 -0.00121 0.00000 0.08253 20 A4 0.00000 0.00000 0.00000 0.08605 21 A5 -0.00731 0.00454 0.00000 0.09782 22 A6 0.00731 -0.00454 -0.00052 0.09885 23 A7 -0.10959 -0.00929 0.00000 0.14902 24 A8 0.04331 0.01111 0.00000 0.14923 25 A9 0.01518 -0.00936 0.00000 0.15870 26 A10 -0.04178 -0.01015 0.00000 0.19055 27 A11 -0.00071 0.01364 0.00201 0.19229 28 A12 0.02080 0.00121 0.00454 0.29471 29 A13 -0.10959 0.00929 0.00000 0.34436 30 A14 -0.00071 -0.01364 0.00000 0.34436 31 A15 -0.04178 0.01015 0.00000 0.34436 32 A16 0.01518 0.00936 0.00000 0.34441 33 A17 0.04331 -0.01111 0.00000 0.34441 34 A18 0.02080 -0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00293 0.34461 36 A20 0.00731 0.00454 0.00000 0.34598 37 A21 -0.00731 -0.00454 0.01441 0.36263 38 A22 -0.01518 -0.00936 0.00000 0.38532 39 A23 -0.04331 0.01111 -0.01311 0.39096 40 A24 -0.02080 0.00121 0.00000 0.40492 41 A25 0.10959 0.00929 0.00000 0.42215 42 A26 0.04178 0.01015 -0.00210 0.50758 43 A27 0.00071 -0.01364 0.000001000.00000 44 A28 0.10959 -0.00929 0.000001000.00000 45 A29 0.00071 0.01364 0.000001000.00000 46 A30 0.04178 -0.01015 0.000001000.00000 47 D1 0.16609 -0.08341 0.000001000.00000 48 D2 0.16456 -0.08247 0.000001000.00000 49 D3 -0.00545 -0.08992 0.000001000.00000 50 D4 -0.00698 -0.08898 0.000001000.00000 51 D5 0.05748 -0.09739 0.000001000.00000 52 D6 0.16609 -0.08341 0.000001000.00000 53 D7 -0.00545 -0.08992 0.000001000.00000 54 D8 0.05595 -0.09645 0.000001000.00000 55 D9 0.16456 -0.08247 0.000001000.00000 56 D10 -0.00698 -0.08898 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 -0.00437 0.21071 0.000001000.00000 59 D13 0.01151 0.20774 0.000001000.00000 60 D14 -0.01151 0.20774 0.000001000.00000 61 D15 -0.01588 0.21519 0.000001000.00000 62 D16 0.00000 0.21222 0.000001000.00000 63 D17 0.00437 0.21071 0.000001000.00000 64 D18 0.00000 0.21816 0.000001000.00000 65 D19 0.01588 0.21519 0.000001000.00000 66 D20 -0.05748 -0.09739 0.000001000.00000 67 D21 -0.05595 -0.09645 0.000001000.00000 68 D22 0.00545 -0.08992 0.000001000.00000 69 D23 0.00698 -0.08898 0.000001000.00000 70 D24 -0.16609 -0.08341 0.000001000.00000 71 D25 -0.16456 -0.08247 0.000001000.00000 72 D26 0.00545 -0.08992 0.000001000.00000 73 D27 -0.16609 -0.08341 0.000001000.00000 74 D28 0.00698 -0.08898 0.000001000.00000 75 D29 -0.16456 -0.08247 0.000001000.00000 76 D30 0.05748 -0.09739 0.000001000.00000 77 D31 0.05595 -0.09645 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 -0.00437 0.21071 0.000001000.00000 80 D34 0.01151 0.20774 0.000001000.00000 81 D35 -0.01151 0.20774 0.000001000.00000 82 D36 -0.01588 0.21519 0.000001000.00000 83 D37 0.00000 0.21222 0.000001000.00000 84 D38 0.00437 0.21071 0.000001000.00000 85 D39 0.00000 0.21816 0.000001000.00000 86 D40 0.01588 0.21519 0.000001000.00000 87 D41 -0.05748 -0.09739 0.000001000.00000 88 D42 -0.05595 -0.09645 0.000001000.00000 RFO step: Lambda0=5.857155180D-03 Lambda=-1.52167197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01695385 RMS(Int)= 0.00024962 Iteration 2 RMS(Cart)= 0.00022910 RMS(Int)= 0.00005124 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005124 ClnCor: largest displacement from symmetrization is 4.96D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 -0.00019 0.00000 -0.00286 -0.00258 2.60910 R2 2.02798 0.00098 0.00000 0.00269 0.00269 2.03067 R3 2.00820 0.00903 0.00000 0.02584 0.02371 2.03191 R4 2.61168 -0.00019 0.00000 -0.00282 -0.00258 2.60910 R5 2.03757 -0.00208 0.00000 -0.00437 -0.00437 2.03320 R6 4.02946 0.00118 0.00000 0.01657 0.01628 4.04574 R7 2.02798 0.00098 0.00000 0.00269 0.00269 2.03067 R8 2.00820 0.00903 0.00000 0.02584 0.02371 2.03191 R9 2.61168 -0.00019 0.00000 -0.00286 -0.00258 2.60910 R10 2.00820 0.00903 0.00000 0.02584 0.02371 2.03191 R11 2.02798 0.00098 0.00000 0.00269 0.00269 2.03067 R12 2.61168 -0.00019 0.00000 -0.00282 -0.00258 2.60910 R13 2.03757 -0.00208 0.00000 -0.00437 -0.00437 2.03320 R14 2.00820 0.00903 0.00000 0.02584 0.02371 2.03191 R15 2.02798 0.00098 0.00000 0.00269 0.00269 2.03067 R16 4.02946 0.00118 0.00000 0.01657 0.01628 4.04574 A1 2.09249 -0.00022 0.00000 -0.00172 -0.00166 2.09084 A2 2.08350 -0.00067 0.00000 -0.00311 -0.00187 2.08164 A3 1.98938 0.00089 0.00000 0.00969 0.00783 1.99721 A4 2.09939 0.00429 0.00000 0.01859 0.01759 2.11698 A5 2.06196 -0.00218 0.00000 -0.00387 -0.00359 2.05836 A6 2.06196 -0.00218 0.00000 -0.00381 -0.00359 2.05836 A7 1.79998 -0.00031 0.00000 0.00042 0.00036 1.80034 A8 2.09249 -0.00022 0.00000 -0.00185 -0.00166 2.09084 A9 2.08350 -0.00067 0.00000 -0.00299 -0.00187 2.08164 A10 1.75330 0.00108 0.00000 0.00572 0.00600 1.75930 A11 1.60782 -0.00072 0.00000 -0.01568 -0.01499 1.59283 A12 1.98938 0.00089 0.00000 0.00968 0.00783 1.99721 A13 1.79998 -0.00031 0.00000 0.00031 0.00036 1.80034 A14 1.60782 -0.00072 0.00000 -0.01551 -0.01499 1.59283 A15 1.75330 0.00108 0.00000 0.00559 0.00600 1.75930 A16 2.08350 -0.00067 0.00000 -0.00311 -0.00187 2.08164 A17 2.09249 -0.00022 0.00000 -0.00172 -0.00166 2.09084 A18 1.98938 0.00089 0.00000 0.00969 0.00783 1.99721 A19 2.09939 0.00429 0.00000 0.01859 0.01759 2.11698 A20 2.06196 -0.00218 0.00000 -0.00387 -0.00359 2.05836 A21 2.06196 -0.00218 0.00000 -0.00381 -0.00359 2.05836 A22 2.08350 -0.00067 0.00000 -0.00299 -0.00187 2.08164 A23 2.09249 -0.00022 0.00000 -0.00185 -0.00166 2.09084 A24 1.98938 0.00089 0.00000 0.00968 0.00783 1.99721 A25 1.79998 -0.00031 0.00000 0.00031 0.00036 1.80034 A26 1.75330 0.00108 0.00000 0.00559 0.00600 1.75930 A27 1.60782 -0.00072 0.00000 -0.01551 -0.01499 1.59283 A28 1.79998 -0.00031 0.00000 0.00042 0.00036 1.80034 A29 1.60782 -0.00072 0.00000 -0.01568 -0.01499 1.59283 A30 1.75330 0.00108 0.00000 0.00572 0.00600 1.75930 D1 3.07965 -0.00056 0.00000 -0.00335 -0.00302 3.07663 D2 0.30952 0.00013 0.00000 -0.03492 -0.03485 0.27467 D3 -0.59436 -0.00030 0.00000 0.00968 0.00835 -0.58601 D4 2.91870 0.00040 0.00000 -0.02189 -0.02349 2.89521 D5 -1.15228 0.00158 0.00000 0.01091 0.00995 -1.14233 D6 -3.07965 0.00056 0.00000 0.00436 0.00302 -3.07663 D7 0.59436 0.00030 0.00000 -0.00859 -0.00835 0.58601 D8 1.61785 0.00088 0.00000 0.04247 0.04179 1.65963 D9 -0.30952 -0.00013 0.00000 0.03592 0.03485 -0.27467 D10 -2.91870 -0.00040 0.00000 0.02297 0.02349 -2.89521 D11 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 D12 2.10912 -0.00097 0.00000 -0.00898 -0.00621 2.10290 D13 -2.16933 -0.00008 0.00000 -0.00176 -0.00078 -2.17011 D14 2.16933 0.00008 0.00000 -0.00077 0.00078 2.17011 D15 -2.00474 -0.00089 0.00000 -0.00851 -0.00543 -2.01017 D16 0.00000 0.00000 0.00000 -0.00129 0.00000 0.00000 D17 -2.10912 0.00097 0.00000 0.00642 0.00621 -2.10290 D18 0.00000 0.00000 0.00000 -0.00133 0.00000 0.00000 D19 2.00474 0.00089 0.00000 0.00589 0.00543 2.01017 D20 1.15228 -0.00158 0.00000 -0.00972 -0.00995 1.14233 D21 -1.61785 -0.00088 0.00000 -0.04129 -0.04179 -1.65963 D22 -0.59436 -0.00030 0.00000 0.00968 0.00835 -0.58601 D23 2.91870 0.00040 0.00000 -0.02189 -0.02349 2.89521 D24 3.07965 -0.00056 0.00000 -0.00335 -0.00302 3.07663 D25 0.30952 0.00013 0.00000 -0.03492 -0.03485 0.27467 D26 0.59436 0.00030 0.00000 -0.00859 -0.00835 0.58601 D27 -3.07965 0.00056 0.00000 0.00436 0.00302 -3.07663 D28 -2.91870 -0.00040 0.00000 0.02297 0.02349 -2.89521 D29 -0.30952 -0.00013 0.00000 0.03592 0.03485 -0.27467 D30 1.15228 -0.00158 0.00000 -0.00972 -0.00995 1.14233 D31 -1.61785 -0.00088 0.00000 -0.04129 -0.04179 -1.65963 D32 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 D33 -2.10912 0.00097 0.00000 0.00642 0.00621 -2.10290 D34 2.16933 0.00008 0.00000 -0.00077 0.00078 2.17011 D35 -2.16933 -0.00008 0.00000 -0.00176 -0.00078 -2.17011 D36 2.00474 0.00089 0.00000 0.00589 0.00543 2.01017 D37 0.00000 0.00000 0.00000 -0.00129 0.00000 0.00000 D38 2.10912 -0.00097 0.00000 -0.00898 -0.00621 2.10290 D39 0.00000 0.00000 0.00000 -0.00133 0.00000 0.00000 D40 -2.00474 -0.00089 0.00000 -0.00851 -0.00543 -2.01017 D41 -1.15228 0.00158 0.00000 0.01091 0.00995 -1.14233 D42 1.61785 0.00088 0.00000 0.04247 0.04179 1.65963 Item Value Threshold Converged? Maximum Force 0.009028 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.060374 0.001800 NO RMS Displacement 0.016721 0.001200 NO Predicted change in Energy=-7.698240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998787 -0.711980 -2.513147 2 6 0 -0.000294 -1.220387 -1.707152 3 6 0 -0.651175 -0.425985 -0.784357 4 6 0 0.896001 0.067926 0.610563 5 6 0 2.000932 -0.581527 0.097137 6 6 0 2.545962 -0.218069 -1.118227 7 1 0 1.530469 -1.364986 -3.180705 8 1 0 -0.049135 -2.287324 -1.577261 9 1 0 2.236548 -1.557656 0.483491 10 1 0 2.519914 0.814081 -1.418441 11 1 0 3.368690 -0.778163 -1.523380 12 1 0 0.938501 0.309240 -2.844230 13 1 0 -1.383024 -0.859978 -0.128017 14 1 0 -0.814476 0.613091 -1.007503 15 1 0 0.766937 1.117932 0.418286 16 1 0 0.455197 -0.273155 1.529307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380677 0.000000 3 C 2.406841 1.380677 0.000000 4 C 3.221239 2.799088 2.140911 0.000000 5 C 2.799088 2.769207 2.799088 1.380677 0.000000 6 C 2.140911 2.799088 3.221239 2.406841 1.380677 7 H 1.074586 2.129672 3.373985 4.102377 3.402850 8 H 2.110860 1.075924 2.110860 3.350680 3.148988 9 H 3.350680 3.148988 3.350680 2.110860 1.075924 10 H 2.416831 3.251748 3.463471 2.703831 2.124627 11 H 2.569136 3.402850 4.102377 3.373985 2.129672 12 H 1.075240 2.124627 2.703831 3.463471 3.251748 13 H 3.373985 2.129672 1.074586 2.569136 3.402850 14 H 2.703831 2.124627 1.075240 2.416831 3.251748 15 H 3.463471 3.251748 2.416831 1.075240 2.124627 16 H 4.102377 3.402850 2.569136 1.074586 2.129672 6 7 8 9 10 6 C 0.000000 7 H 2.569136 0.000000 8 H 3.350680 2.432465 0.000000 9 H 2.110860 3.736576 3.162825 0.000000 10 H 1.075240 2.972021 4.030378 3.053322 0.000000 11 H 1.074586 2.543648 3.736576 2.432465 1.807394 12 H 2.416831 1.807394 3.053322 4.030378 2.188288 13 H 4.102377 4.249986 2.432465 3.736576 4.438535 14 H 3.463471 3.759570 3.053322 4.030378 3.365624 15 H 2.703831 4.438535 4.030378 3.053322 2.557112 16 H 3.373985 4.953032 3.736576 2.432465 3.759570 11 12 13 14 15 11 H 0.000000 12 H 2.972021 0.000000 13 H 4.953032 3.759570 0.000000 14 H 4.438535 2.557112 1.807394 0.000000 15 H 3.759570 3.365624 2.972021 2.188288 0.000000 16 H 4.249986 4.438535 2.543648 2.972021 1.807394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.203420 1.070456 0.179943 2 6 0 0.000000 1.384603 -0.419523 3 6 0 -1.203420 1.070456 0.179943 4 6 0 -1.203420 -1.070456 0.179943 5 6 0 0.000000 -1.384603 -0.419523 6 6 0 1.203420 -1.070456 0.179943 7 1 0 2.124993 1.271824 -0.334732 8 1 0 0.000000 1.581412 -1.477294 9 1 0 0.000000 -1.581412 -1.477294 10 1 0 1.278556 -1.094144 1.252293 11 1 0 2.124993 -1.271824 -0.334732 12 1 0 1.278556 1.094144 1.252293 13 1 0 -2.124993 1.271824 -0.334732 14 1 0 -1.278556 1.094144 1.252293 15 1 0 -1.278556 -1.094144 1.252293 16 1 0 -2.124993 -1.271824 -0.334732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426093 3.7617853 2.3871392 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 131072 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 228.9428567160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602643571 A.U. after 10 cycles Convg = 0.2094D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022179 -0.000900923 -0.000942787 2 6 -0.003153174 0.002592323 -0.003438247 3 6 -0.000953713 -0.000385099 0.002175281 4 6 -0.001877648 -0.000680051 0.001342269 5 6 0.002513813 0.004401419 0.001671060 6 6 0.001098244 -0.001195875 -0.001775798 7 1 -0.000631002 -0.000034250 0.000167025 8 1 0.001139237 0.000167406 0.001059596 9 1 -0.001104367 -0.000548829 -0.000963218 10 1 -0.000434002 -0.000693830 0.000997125 11 1 -0.000117786 0.000129586 0.000629736 12 1 -0.000688343 -0.000775024 0.000767814 13 1 0.000120986 -0.000164595 -0.000620890 14 1 0.000588517 -0.000996347 -0.000570049 15 1 0.000842857 -0.000915153 -0.000340738 16 1 0.000634202 -0.000000759 -0.000158179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401419 RMS 0.001394853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001495091 RMS 0.000534937 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01406 0.01608 0.01781 0.01959 Eigenvalues --- 0.04013 0.04065 0.05241 0.05346 0.06274 Eigenvalues --- 0.06378 0.06394 0.06559 0.06574 0.06724 Eigenvalues --- 0.07767 0.07853 0.08184 0.08278 0.08672 Eigenvalues --- 0.09789 0.09910 0.15095 0.15110 0.15852 Eigenvalues --- 0.19157 0.19302 0.29355 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34465 Eigenvalues --- 0.34598 0.36819 0.38556 0.38988 0.40556 Eigenvalues --- 0.42222 0.507931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21825 0.21825 0.21518 0.21518 0.21518 D15 D16 D37 D38 D12 1 0.21518 0.21211 0.21211 0.21082 0.21082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 0.00306 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01406 3 R3 0.00301 0.00000 -0.00080 0.01608 4 R4 -0.05330 -0.00306 -0.00037 0.01781 5 R5 0.00000 0.00000 0.00000 0.01959 6 R6 0.58242 0.00000 0.00000 0.04013 7 R7 -0.00410 0.00000 0.00000 0.04065 8 R8 -0.00301 0.00000 0.00000 0.05241 9 R9 -0.05330 0.00306 0.00000 0.05346 10 R10 -0.00301 0.00000 0.00000 0.06274 11 R11 -0.00410 0.00000 -0.00050 0.06378 12 R12 0.05330 -0.00306 0.00000 0.06394 13 R13 0.00000 0.00000 0.00000 0.06559 14 R14 0.00301 0.00000 -0.00098 0.06574 15 R15 0.00410 0.00000 0.00000 0.06724 16 R16 -0.58242 0.00000 -0.00115 0.07767 17 A1 -0.04363 -0.01097 0.00000 0.07853 18 A2 -0.01400 0.00948 0.00000 0.08184 19 A3 -0.02033 -0.00118 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08672 21 A5 -0.00721 0.00409 0.00000 0.09789 22 A6 0.00721 -0.00409 0.00069 0.09910 23 A7 -0.10985 -0.00892 0.00000 0.15095 24 A8 0.04363 0.01097 0.00000 0.15110 25 A9 0.01400 -0.00948 0.00000 0.15852 26 A10 -0.04244 -0.01019 0.00000 0.19157 27 A11 -0.00021 0.01367 0.00016 0.19302 28 A12 0.02033 0.00118 0.00321 0.29355 29 A13 -0.10985 0.00892 0.00000 0.34436 30 A14 -0.00021 -0.01367 0.00000 0.34436 31 A15 -0.04244 0.01019 0.00000 0.34436 32 A16 0.01400 0.00948 0.00000 0.34441 33 A17 0.04363 -0.01097 0.00000 0.34441 34 A18 0.02033 -0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00029 0.34465 36 A20 0.00721 0.00409 0.00000 0.34598 37 A21 -0.00721 -0.00409 -0.00275 0.36819 38 A22 -0.01400 -0.00948 0.00000 0.38556 39 A23 -0.04363 0.01097 -0.00108 0.38988 40 A24 -0.02033 0.00118 0.00000 0.40556 41 A25 0.10985 0.00892 0.00000 0.42222 42 A26 0.04244 0.01019 -0.00150 0.50793 43 A27 0.00021 -0.01367 0.000001000.00000 44 A28 0.10985 -0.00892 0.000001000.00000 45 A29 0.00021 0.01367 0.000001000.00000 46 A30 0.04244 -0.01019 0.000001000.00000 47 D1 0.16563 -0.08350 0.000001000.00000 48 D2 0.16428 -0.08273 0.000001000.00000 49 D3 -0.00592 -0.08949 0.000001000.00000 50 D4 -0.00727 -0.08873 0.000001000.00000 51 D5 0.05619 -0.09730 0.000001000.00000 52 D6 0.16563 -0.08350 0.000001000.00000 53 D7 -0.00592 -0.08949 0.000001000.00000 54 D8 0.05484 -0.09653 0.000001000.00000 55 D9 0.16428 -0.08273 0.000001000.00000 56 D10 -0.00727 -0.08873 0.000001000.00000 57 D11 0.00000 0.20340 0.000001000.00000 58 D12 -0.00342 0.21082 0.000001000.00000 59 D13 0.01252 0.20775 0.000001000.00000 60 D14 -0.01252 0.20775 0.000001000.00000 61 D15 -0.01594 0.21518 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00342 0.21082 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01594 0.21518 0.000001000.00000 66 D20 -0.05619 -0.09730 0.000001000.00000 67 D21 -0.05484 -0.09653 0.000001000.00000 68 D22 0.00592 -0.08949 0.000001000.00000 69 D23 0.00727 -0.08873 0.000001000.00000 70 D24 -0.16563 -0.08350 0.000001000.00000 71 D25 -0.16428 -0.08273 0.000001000.00000 72 D26 0.00592 -0.08949 0.000001000.00000 73 D27 -0.16563 -0.08350 0.000001000.00000 74 D28 0.00727 -0.08873 0.000001000.00000 75 D29 -0.16428 -0.08273 0.000001000.00000 76 D30 0.05619 -0.09730 0.000001000.00000 77 D31 0.05484 -0.09653 0.000001000.00000 78 D32 0.00000 0.20340 0.000001000.00000 79 D33 -0.00342 0.21082 0.000001000.00000 80 D34 0.01252 0.20775 0.000001000.00000 81 D35 -0.01252 0.20775 0.000001000.00000 82 D36 -0.01594 0.21518 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00342 0.21082 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01594 0.21518 0.000001000.00000 87 D41 -0.05619 -0.09730 0.000001000.00000 88 D42 -0.05484 -0.09653 0.000001000.00000 RFO step: Lambda0=5.843216037D-03 Lambda=-1.50845028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347523 RMS(Int)= 0.00002373 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001607 ClnCor: largest displacement from symmetrization is 7.08D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60910 0.00013 0.00000 0.00218 0.00257 2.61167 R2 2.03067 -0.00040 0.00000 -0.00097 -0.00097 2.02971 R3 2.03191 -0.00093 0.00000 -0.00189 -0.00493 2.02698 R4 2.60910 0.00013 0.00000 0.00224 0.00257 2.61167 R5 2.03320 -0.00009 0.00000 0.00125 0.00125 2.03445 R6 4.04574 0.00108 0.00000 -0.01696 -0.01737 4.02837 R7 2.03067 -0.00040 0.00000 -0.00097 -0.00097 2.02971 R8 2.03191 -0.00093 0.00000 -0.00189 -0.00493 2.02698 R9 2.60910 0.00013 0.00000 0.00218 0.00257 2.61167 R10 2.03191 -0.00093 0.00000 -0.00189 -0.00493 2.02698 R11 2.03067 -0.00040 0.00000 -0.00097 -0.00097 2.02971 R12 2.60910 0.00013 0.00000 0.00224 0.00257 2.61167 R13 2.03320 -0.00009 0.00000 0.00125 0.00125 2.03445 R14 2.03191 -0.00093 0.00000 -0.00189 -0.00493 2.02698 R15 2.03067 -0.00040 0.00000 -0.00097 -0.00097 2.02971 R16 4.04574 0.00108 0.00000 -0.01696 -0.01737 4.02837 A1 2.09084 -0.00006 0.00000 -0.00096 -0.00089 2.08994 A2 2.08164 -0.00053 0.00000 -0.00748 -0.00567 2.07597 A3 1.99721 0.00037 0.00000 0.00351 0.00080 1.99801 A4 2.11698 0.00150 0.00000 0.00166 0.00048 2.11746 A5 2.05836 -0.00087 0.00000 -0.00344 -0.00284 2.05552 A6 2.05836 -0.00087 0.00000 -0.00337 -0.00284 2.05552 A7 1.80034 -0.00002 0.00000 0.00384 0.00381 1.80414 A8 2.09084 -0.00006 0.00000 -0.00115 -0.00089 2.08994 A9 2.08164 -0.00053 0.00000 -0.00731 -0.00567 2.07597 A10 1.75930 0.00043 0.00000 0.00126 0.00164 1.76094 A11 1.59283 0.00005 0.00000 0.00496 0.00598 1.59881 A12 1.99721 0.00037 0.00000 0.00349 0.00080 1.99801 A13 1.80034 -0.00002 0.00000 0.00368 0.00381 1.80414 A14 1.59283 0.00005 0.00000 0.00520 0.00598 1.59881 A15 1.75930 0.00043 0.00000 0.00108 0.00164 1.76094 A16 2.08164 -0.00053 0.00000 -0.00748 -0.00567 2.07597 A17 2.09084 -0.00006 0.00000 -0.00096 -0.00089 2.08994 A18 1.99721 0.00037 0.00000 0.00351 0.00080 1.99801 A19 2.11698 0.00150 0.00000 0.00166 0.00048 2.11746 A20 2.05836 -0.00087 0.00000 -0.00344 -0.00284 2.05552 A21 2.05836 -0.00087 0.00000 -0.00337 -0.00284 2.05552 A22 2.08164 -0.00053 0.00000 -0.00731 -0.00567 2.07597 A23 2.09084 -0.00006 0.00000 -0.00115 -0.00089 2.08994 A24 1.99721 0.00037 0.00000 0.00349 0.00080 1.99801 A25 1.80034 -0.00002 0.00000 0.00368 0.00381 1.80414 A26 1.75930 0.00043 0.00000 0.00108 0.00164 1.76094 A27 1.59283 0.00005 0.00000 0.00520 0.00598 1.59881 A28 1.80034 -0.00002 0.00000 0.00384 0.00381 1.80414 A29 1.59283 0.00005 0.00000 0.00496 0.00598 1.59881 A30 1.75930 0.00043 0.00000 0.00126 0.00164 1.76094 D1 3.07663 -0.00026 0.00000 -0.00432 -0.00383 3.07280 D2 0.27467 0.00071 0.00000 0.01346 0.01357 0.28824 D3 -0.58601 -0.00062 0.00000 -0.01378 -0.01567 -0.60168 D4 2.89521 0.00036 0.00000 0.00400 0.00173 2.89694 D5 -1.14233 0.00075 0.00000 0.00949 0.00813 -1.13420 D6 -3.07663 0.00026 0.00000 0.00577 0.00383 -3.07280 D7 0.58601 0.00062 0.00000 0.01533 0.01567 0.60168 D8 1.65963 -0.00023 0.00000 -0.00831 -0.00928 1.65036 D9 -0.27467 -0.00071 0.00000 -0.01202 -0.01357 -0.28824 D10 -2.89521 -0.00036 0.00000 -0.00246 -0.00173 -2.89694 D11 0.00000 0.00000 0.00000 -0.00177 0.00000 0.00000 D12 2.10290 -0.00054 0.00000 -0.00747 -0.00355 2.09936 D13 -2.17011 -0.00010 0.00000 -0.00260 -0.00120 -2.17131 D14 2.17011 0.00010 0.00000 -0.00102 0.00120 2.17131 D15 -2.01017 -0.00044 0.00000 -0.00672 -0.00235 -2.01252 D16 0.00000 0.00000 0.00000 -0.00184 0.00000 0.00000 D17 -2.10290 0.00054 0.00000 0.00380 0.00355 -2.09936 D18 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 D19 2.01017 0.00044 0.00000 0.00297 0.00235 2.01252 D20 1.14233 -0.00075 0.00000 -0.00779 -0.00813 1.13420 D21 -1.65963 0.00023 0.00000 0.00999 0.00928 -1.65036 D22 -0.58601 -0.00062 0.00000 -0.01378 -0.01567 -0.60168 D23 2.89521 0.00036 0.00000 0.00400 0.00173 2.89694 D24 3.07663 -0.00026 0.00000 -0.00432 -0.00383 3.07280 D25 0.27467 0.00071 0.00000 0.01346 0.01357 0.28824 D26 0.58601 0.00062 0.00000 0.01533 0.01567 0.60168 D27 -3.07663 0.00026 0.00000 0.00577 0.00383 -3.07280 D28 -2.89521 -0.00036 0.00000 -0.00246 -0.00173 -2.89694 D29 -0.27467 -0.00071 0.00000 -0.01202 -0.01357 -0.28824 D30 1.14233 -0.00075 0.00000 -0.00779 -0.00813 1.13420 D31 -1.65963 0.00023 0.00000 0.00999 0.00928 -1.65036 D32 0.00000 0.00000 0.00000 -0.00177 0.00000 0.00000 D33 -2.10290 0.00054 0.00000 0.00380 0.00355 -2.09936 D34 2.17011 0.00010 0.00000 -0.00102 0.00120 2.17131 D35 -2.17011 -0.00010 0.00000 -0.00260 -0.00120 -2.17131 D36 2.01017 0.00044 0.00000 0.00297 0.00235 2.01252 D37 0.00000 0.00000 0.00000 -0.00184 0.00000 0.00000 D38 2.10290 -0.00054 0.00000 -0.00747 -0.00355 2.09936 D39 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 D40 -2.01017 -0.00044 0.00000 -0.00672 -0.00235 -2.01252 D41 -1.14233 0.00075 0.00000 0.00949 0.00813 -1.13420 D42 1.65963 -0.00023 0.00000 -0.00831 -0.00928 1.65036 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.003267 0.001200 NO Predicted change in Energy=-6.385109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002958 -0.710277 -2.511323 2 6 0 -0.001185 -1.217413 -1.708494 3 6 0 -0.648850 -0.423962 -0.780598 4 6 0 0.891682 0.067829 0.608333 5 6 0 2.001244 -0.578169 0.096879 6 6 0 2.543491 -0.218486 -1.122392 7 1 0 1.532685 -1.363907 -3.179002 8 1 0 -0.044680 -2.284609 -1.573459 9 1 0 2.231864 -1.557858 0.479053 10 1 0 2.521057 0.812779 -1.416551 11 1 0 3.366628 -0.778450 -1.525535 12 1 0 0.937105 0.307127 -2.844630 13 1 0 -1.381038 -0.858859 -0.126073 14 1 0 -0.815298 0.610878 -1.008505 15 1 0 0.768655 1.116530 0.419574 16 1 0 0.452904 -0.273402 1.527394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382037 0.000000 3 C 2.409535 1.382037 0.000000 4 C 3.217155 2.795845 2.131720 0.000000 5 C 2.795845 2.770872 2.795845 1.382037 0.000000 6 C 2.131720 2.795845 3.217155 2.409535 1.382037 7 H 1.074075 2.129933 3.375639 4.099349 3.401225 8 H 2.110842 1.076583 2.110842 3.342298 3.144483 9 H 3.342298 3.144483 3.342298 2.110842 1.076583 10 H 2.413058 3.250941 3.461543 2.703696 2.120239 11 H 2.561906 3.401225 4.099349 3.375639 2.129933 12 H 1.072632 2.120239 2.703696 3.461543 3.250941 13 H 3.375639 2.129933 1.074075 2.561906 3.401225 14 H 2.703696 2.120239 1.072632 2.413058 3.250941 15 H 3.461543 3.250941 2.413058 1.072632 2.120239 16 H 4.099349 3.401225 2.561906 1.074075 2.129933 6 7 8 9 10 6 C 0.000000 7 H 2.561906 0.000000 8 H 3.342298 2.431778 0.000000 9 H 2.110842 3.729321 3.150179 0.000000 10 H 1.072632 2.970029 4.025101 3.049077 0.000000 11 H 1.074075 2.537727 3.729321 2.431778 1.805235 12 H 2.413058 1.805235 3.049077 4.025101 2.191803 13 H 4.099349 4.250322 2.431778 3.729321 4.436897 14 H 3.461543 3.758173 3.049077 4.025101 3.367274 15 H 2.703696 4.436897 4.025101 3.049077 2.556274 16 H 3.375639 4.950282 3.729321 2.431778 3.758173 11 12 13 14 15 11 H 0.000000 12 H 2.970029 0.000000 13 H 4.950282 3.758173 0.000000 14 H 4.436897 2.556274 1.805235 0.000000 15 H 3.758173 3.367274 2.970029 2.191803 0.000000 16 H 4.250322 4.436897 2.537727 2.970029 1.805235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.204767 1.065860 0.179550 2 6 0 0.000000 1.385436 -0.417470 3 6 0 -1.204767 1.065860 0.179550 4 6 0 -1.204767 -1.065860 0.179550 5 6 0 0.000000 -1.385436 -0.417470 6 6 0 1.204767 -1.065860 0.179550 7 1 0 2.125161 1.268864 -0.335526 8 1 0 0.000000 1.575090 -1.477217 9 1 0 0.000000 -1.575090 -1.477217 10 1 0 1.278137 -1.095901 1.249248 11 1 0 2.125161 -1.268864 -0.335526 12 1 0 1.278137 1.095901 1.249248 13 1 0 -2.125161 1.268864 -0.335526 14 1 0 -1.278137 1.095901 1.249248 15 1 0 -1.278137 -1.095901 1.249248 16 1 0 -2.125161 -1.268864 -0.335526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394472 3.7771858 2.3907155 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 131072 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 229.0787060796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602719995 A.U. after 8 cycles Convg = 0.4820D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162742 -0.002223751 0.000066413 2 6 -0.001876214 0.001482638 -0.002035937 3 6 -0.000287103 -0.002145777 0.000537749 4 6 0.000221863 -0.001983298 0.000996629 5 6 0.001506412 0.002562488 0.001013810 6 6 0.000671707 -0.002061271 0.000525292 7 1 -0.000396563 -0.000279201 -0.000028021 8 1 0.000811706 0.000477311 0.000695733 9 1 -0.000850468 -0.000053312 -0.000802869 10 1 -0.000469481 0.001211452 -0.000154150 11 1 0.000137136 -0.000108826 0.000453157 12 1 -0.000237888 0.001285384 0.000054652 13 1 -0.000096915 -0.000331141 -0.000341986 14 1 0.000248937 0.001201001 -0.000455431 15 1 0.000017344 0.001127069 -0.000664233 16 1 0.000436784 -0.000160766 0.000139193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562488 RMS 0.001022287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001216824 RMS 0.000451749 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.01360 0.01399 0.01971 0.02253 Eigenvalues --- 0.04005 0.04091 0.05262 0.05346 0.06215 Eigenvalues --- 0.06255 0.06415 0.06474 0.06597 0.06740 Eigenvalues --- 0.07801 0.07860 0.08188 0.08277 0.08664 Eigenvalues --- 0.09824 0.09993 0.15013 0.15033 0.15912 Eigenvalues --- 0.19203 0.19546 0.27787 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34469 Eigenvalues --- 0.34598 0.37193 0.38549 0.38905 0.40570 Eigenvalues --- 0.42211 0.503101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21812 0.21812 0.21506 0.21506 0.21506 D40 D16 D37 D17 D33 1 0.21506 0.21199 0.21199 0.21077 0.21077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.00304 0.00000 0.00585 2 R2 0.00410 0.00000 -0.00044 0.01360 3 R3 0.00301 0.00000 0.00000 0.01399 4 R4 -0.05323 -0.00304 0.00000 0.01971 5 R5 0.00000 0.00000 0.00002 0.02253 6 R6 0.58265 0.00000 0.00000 0.04005 7 R7 -0.00410 0.00000 0.00000 0.04091 8 R8 -0.00301 0.00000 0.00000 0.05262 9 R9 -0.05323 0.00304 0.00000 0.05346 10 R10 -0.00301 0.00000 -0.00068 0.06215 11 R11 -0.00410 0.00000 0.00000 0.06255 12 R12 0.05323 -0.00304 0.00000 0.06415 13 R13 0.00000 0.00000 -0.00058 0.06474 14 R14 0.00301 0.00000 0.00000 0.06597 15 R15 0.00410 0.00000 0.00000 0.06740 16 R16 -0.58265 0.00000 -0.00033 0.07801 17 A1 -0.04431 -0.01095 0.00000 0.07860 18 A2 -0.01480 0.00939 0.00000 0.08188 19 A3 -0.02093 -0.00120 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08664 21 A5 -0.00702 0.00429 0.00000 0.09824 22 A6 0.00702 -0.00429 0.00008 0.09993 23 A7 -0.10981 -0.00890 0.00000 0.15013 24 A8 0.04431 0.01095 0.00000 0.15033 25 A9 0.01480 -0.00939 0.00000 0.15912 26 A10 -0.04268 -0.01012 0.00000 0.19203 27 A11 -0.00052 0.01358 -0.00052 0.19546 28 A12 0.02093 0.00120 0.00207 0.27787 29 A13 -0.10981 0.00890 0.00000 0.34436 30 A14 -0.00052 -0.01358 0.00000 0.34436 31 A15 -0.04268 0.01012 0.00000 0.34436 32 A16 0.01480 0.00939 0.00000 0.34441 33 A17 0.04431 -0.01095 0.00000 0.34441 34 A18 0.02093 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00052 0.34469 36 A20 0.00702 0.00429 0.00000 0.34598 37 A21 -0.00702 -0.00429 0.00043 0.37193 38 A22 -0.01480 -0.00939 0.00000 0.38549 39 A23 -0.04431 0.01095 -0.00283 0.38905 40 A24 -0.02093 0.00120 0.00000 0.40570 41 A25 0.10981 0.00890 0.00000 0.42211 42 A26 0.04268 0.01012 -0.00195 0.50310 43 A27 0.00052 -0.01358 0.000001000.00000 44 A28 0.10981 -0.00890 0.000001000.00000 45 A29 0.00052 0.01358 0.000001000.00000 46 A30 0.04268 -0.01012 0.000001000.00000 47 D1 0.16536 -0.08372 0.000001000.00000 48 D2 0.16398 -0.08288 0.000001000.00000 49 D3 -0.00567 -0.08971 0.000001000.00000 50 D4 -0.00705 -0.08886 0.000001000.00000 51 D5 0.05593 -0.09740 0.000001000.00000 52 D6 0.16536 -0.08372 0.000001000.00000 53 D7 -0.00567 -0.08971 0.000001000.00000 54 D8 0.05455 -0.09655 0.000001000.00000 55 D9 0.16398 -0.08288 0.000001000.00000 56 D10 -0.00705 -0.08886 0.000001000.00000 57 D11 0.00000 0.20342 0.000001000.00000 58 D12 -0.00353 0.21077 0.000001000.00000 59 D13 0.01261 0.20771 0.000001000.00000 60 D14 -0.01261 0.20771 0.000001000.00000 61 D15 -0.01614 0.21506 0.000001000.00000 62 D16 0.00000 0.21199 0.000001000.00000 63 D17 0.00353 0.21077 0.000001000.00000 64 D18 0.00000 0.21812 0.000001000.00000 65 D19 0.01614 0.21506 0.000001000.00000 66 D20 -0.05593 -0.09740 0.000001000.00000 67 D21 -0.05455 -0.09655 0.000001000.00000 68 D22 0.00567 -0.08971 0.000001000.00000 69 D23 0.00705 -0.08886 0.000001000.00000 70 D24 -0.16536 -0.08372 0.000001000.00000 71 D25 -0.16398 -0.08288 0.000001000.00000 72 D26 0.00567 -0.08971 0.000001000.00000 73 D27 -0.16536 -0.08372 0.000001000.00000 74 D28 0.00705 -0.08886 0.000001000.00000 75 D29 -0.16398 -0.08288 0.000001000.00000 76 D30 0.05593 -0.09740 0.000001000.00000 77 D31 0.05455 -0.09655 0.000001000.00000 78 D32 0.00000 0.20342 0.000001000.00000 79 D33 -0.00353 0.21077 0.000001000.00000 80 D34 0.01261 0.20771 0.000001000.00000 81 D35 -0.01261 0.20771 0.000001000.00000 82 D36 -0.01614 0.21506 0.000001000.00000 83 D37 0.00000 0.21199 0.000001000.00000 84 D38 0.00353 0.21077 0.000001000.00000 85 D39 0.00000 0.21812 0.000001000.00000 86 D40 0.01614 0.21506 0.000001000.00000 87 D41 -0.05593 -0.09740 0.000001000.00000 88 D42 -0.05455 -0.09655 0.000001000.00000 RFO step: Lambda0=5.849515150D-03 Lambda=-7.48545304D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217250 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 ClnCor: largest displacement from symmetrization is 1.53D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 -0.00058 0.00000 -0.00005 0.00003 2.61171 R2 2.02971 -0.00001 0.00000 -0.00009 -0.00009 2.02961 R3 2.02698 0.00122 0.00000 0.00361 0.00296 2.02994 R4 2.61167 -0.00058 0.00000 -0.00004 0.00003 2.61171 R5 2.03445 -0.00042 0.00000 0.00002 0.00002 2.03447 R6 4.02837 0.00116 0.00000 -0.00568 -0.00577 4.02260 R7 2.02971 -0.00001 0.00000 -0.00009 -0.00009 2.02961 R8 2.02698 0.00122 0.00000 0.00361 0.00296 2.02994 R9 2.61167 -0.00058 0.00000 -0.00005 0.00003 2.61171 R10 2.02698 0.00122 0.00000 0.00361 0.00296 2.02994 R11 2.02971 -0.00001 0.00000 -0.00009 -0.00009 2.02961 R12 2.61167 -0.00058 0.00000 -0.00004 0.00003 2.61171 R13 2.03445 -0.00042 0.00000 0.00002 0.00002 2.03447 R14 2.02698 0.00122 0.00000 0.00361 0.00296 2.02994 R15 2.02971 -0.00001 0.00000 -0.00009 -0.00009 2.02961 R16 4.02837 0.00116 0.00000 -0.00568 -0.00577 4.02260 A1 2.08994 -0.00021 0.00000 -0.00183 -0.00181 2.08813 A2 2.07597 -0.00014 0.00000 -0.00293 -0.00254 2.07342 A3 1.99801 0.00026 0.00000 0.00293 0.00235 2.00035 A4 2.11746 0.00087 0.00000 0.00081 0.00054 2.11799 A5 2.05552 -0.00052 0.00000 -0.00239 -0.00228 2.05324 A6 2.05552 -0.00052 0.00000 -0.00238 -0.00228 2.05324 A7 1.80414 0.00005 0.00000 0.00234 0.00233 1.80647 A8 2.08994 -0.00021 0.00000 -0.00187 -0.00181 2.08813 A9 2.07597 -0.00014 0.00000 -0.00290 -0.00254 2.07342 A10 1.76094 0.00038 0.00000 0.00078 0.00087 1.76181 A11 1.59881 -0.00025 0.00000 0.00063 0.00085 1.59966 A12 1.99801 0.00026 0.00000 0.00293 0.00235 2.00035 A13 1.80414 0.00005 0.00000 0.00230 0.00233 1.80647 A14 1.59881 -0.00025 0.00000 0.00068 0.00085 1.59966 A15 1.76094 0.00038 0.00000 0.00074 0.00087 1.76181 A16 2.07597 -0.00014 0.00000 -0.00293 -0.00254 2.07342 A17 2.08994 -0.00021 0.00000 -0.00183 -0.00181 2.08813 A18 1.99801 0.00026 0.00000 0.00293 0.00235 2.00035 A19 2.11746 0.00087 0.00000 0.00081 0.00054 2.11799 A20 2.05552 -0.00052 0.00000 -0.00239 -0.00228 2.05324 A21 2.05552 -0.00052 0.00000 -0.00238 -0.00228 2.05324 A22 2.07597 -0.00014 0.00000 -0.00290 -0.00254 2.07342 A23 2.08994 -0.00021 0.00000 -0.00187 -0.00181 2.08813 A24 1.99801 0.00026 0.00000 0.00293 0.00235 2.00035 A25 1.80414 0.00005 0.00000 0.00230 0.00233 1.80647 A26 1.76094 0.00038 0.00000 0.00074 0.00087 1.76181 A27 1.59881 -0.00025 0.00000 0.00068 0.00085 1.59966 A28 1.80414 0.00005 0.00000 0.00234 0.00233 1.80647 A29 1.59881 -0.00025 0.00000 0.00063 0.00085 1.59966 A30 1.76094 0.00038 0.00000 0.00078 0.00087 1.76181 D1 3.07280 -0.00016 0.00000 -0.00339 -0.00328 3.06952 D2 0.28824 0.00048 0.00000 0.00958 0.00961 0.29785 D3 -0.60168 -0.00027 0.00000 -0.00628 -0.00669 -0.60837 D4 2.89694 0.00038 0.00000 0.00669 0.00620 2.90314 D5 -1.13420 0.00058 0.00000 0.00543 0.00514 -1.12907 D6 -3.07280 0.00016 0.00000 0.00370 0.00328 -3.06952 D7 0.60168 0.00027 0.00000 0.00662 0.00669 0.60837 D8 1.65036 -0.00006 0.00000 -0.00754 -0.00775 1.64260 D9 -0.28824 -0.00048 0.00000 -0.00927 -0.00961 -0.29785 D10 -2.89694 -0.00038 0.00000 -0.00636 -0.00620 -2.90314 D11 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D12 2.09936 -0.00021 0.00000 -0.00285 -0.00200 2.09736 D13 -2.17131 0.00005 0.00000 0.00041 0.00071 -2.17060 D14 2.17131 -0.00005 0.00000 -0.00119 -0.00071 2.17060 D15 -2.01252 -0.00026 0.00000 -0.00365 -0.00271 -2.01522 D16 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D17 -2.09936 0.00021 0.00000 0.00205 0.00200 -2.09736 D18 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 D19 2.01252 0.00026 0.00000 0.00284 0.00271 2.01522 D20 1.13420 -0.00058 0.00000 -0.00507 -0.00514 1.12907 D21 -1.65036 0.00006 0.00000 0.00790 0.00775 -1.64260 D22 -0.60168 -0.00027 0.00000 -0.00628 -0.00669 -0.60837 D23 2.89694 0.00038 0.00000 0.00669 0.00620 2.90314 D24 3.07280 -0.00016 0.00000 -0.00339 -0.00328 3.06952 D25 0.28824 0.00048 0.00000 0.00958 0.00961 0.29785 D26 0.60168 0.00027 0.00000 0.00662 0.00669 0.60837 D27 -3.07280 0.00016 0.00000 0.00370 0.00328 -3.06952 D28 -2.89694 -0.00038 0.00000 -0.00636 -0.00620 -2.90314 D29 -0.28824 -0.00048 0.00000 -0.00927 -0.00961 -0.29785 D30 1.13420 -0.00058 0.00000 -0.00507 -0.00514 1.12907 D31 -1.65036 0.00006 0.00000 0.00790 0.00775 -1.64260 D32 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D33 -2.09936 0.00021 0.00000 0.00205 0.00200 -2.09736 D34 2.17131 -0.00005 0.00000 -0.00119 -0.00071 2.17060 D35 -2.17131 0.00005 0.00000 0.00041 0.00071 -2.17060 D36 2.01252 0.00026 0.00000 0.00284 0.00271 2.01522 D37 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D38 2.09936 -0.00021 0.00000 -0.00285 -0.00200 2.09736 D39 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 D40 -2.01252 -0.00026 0.00000 -0.00365 -0.00271 -2.01522 D41 -1.13420 0.00058 0.00000 0.00543 0.00514 -1.12907 D42 1.65036 -0.00006 0.00000 -0.00754 -0.00775 1.64260 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.006779 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-3.692585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004215 -0.710146 -2.510421 2 6 0 -0.002511 -1.216006 -1.709992 3 6 0 -0.647865 -0.423784 -0.779412 4 6 0 0.890462 0.067302 0.607531 5 6 0 2.002245 -0.576020 0.097479 6 6 0 2.542542 -0.219060 -1.123478 7 1 0 1.532561 -1.365622 -3.177304 8 1 0 -0.041215 -2.282817 -1.570448 9 1 0 2.228276 -1.558317 0.475706 10 1 0 2.520313 0.814009 -1.417036 11 1 0 3.365606 -0.780451 -1.524646 12 1 0 0.937184 0.308620 -2.844371 13 1 0 -1.379653 -0.860835 -0.125957 14 1 0 -0.814796 0.612298 -1.008689 15 1 0 0.768333 1.117687 0.418646 16 1 0 0.453392 -0.275665 1.526701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382055 0.000000 3 C 2.409930 1.382055 0.000000 4 C 3.215430 2.795567 2.128668 0.000000 5 C 2.795567 2.774091 2.795567 1.382055 0.000000 6 C 2.128668 2.795567 3.215430 2.409930 1.382055 7 H 1.074026 2.128811 3.375085 4.097626 3.401217 8 H 2.109446 1.076594 2.109446 3.336866 3.141793 9 H 3.336866 3.141793 3.336866 2.109446 1.076594 10 H 2.411865 3.251372 3.460642 2.704229 2.119983 11 H 2.559857 3.401217 4.097626 3.375085 2.128811 12 H 1.074198 2.119983 2.704229 3.460642 3.251372 13 H 3.375085 2.128811 1.074026 2.559857 3.401217 14 H 2.704229 2.119983 1.074198 2.411865 3.251372 15 H 3.460642 3.251372 2.411865 1.074198 2.119983 16 H 4.097626 3.401217 2.559857 1.074026 2.128811 6 7 8 9 10 6 C 0.000000 7 H 2.559857 0.000000 8 H 3.336866 2.428992 0.000000 9 H 2.109446 3.723659 3.140420 0.000000 10 H 1.074198 2.970687 4.021851 3.048883 0.000000 11 H 1.074026 2.536485 3.723659 2.428992 1.807872 12 H 2.411865 1.807872 3.048883 4.021851 2.190661 13 H 4.097626 4.248120 2.428992 3.723659 4.436408 14 H 3.460642 3.758343 3.048883 4.021851 3.366063 15 H 2.704229 4.436408 4.021851 3.048883 2.555657 16 H 3.375085 4.947755 3.723659 2.428992 3.758343 11 12 13 14 15 11 H 0.000000 12 H 2.970687 0.000000 13 H 4.947755 3.758343 0.000000 14 H 4.436408 2.555657 1.807872 0.000000 15 H 3.758343 3.366063 2.970687 2.190661 0.000000 16 H 4.248120 4.436408 2.536485 2.970687 1.807872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.204965 1.064334 0.179001 2 6 0 0.000000 1.387046 -0.415973 3 6 0 -1.204965 1.064334 0.179001 4 6 0 -1.204965 -1.064334 0.179001 5 6 0 0.000000 -1.387046 -0.415973 6 6 0 1.204965 -1.064334 0.179001 7 1 0 2.124060 1.268243 -0.337929 8 1 0 0.000000 1.570210 -1.476871 9 1 0 0.000000 -1.570210 -1.476871 10 1 0 1.277829 -1.095331 1.250276 11 1 0 2.124060 -1.268243 -0.337929 12 1 0 1.277829 1.095331 1.250276 13 1 0 -2.124060 1.268243 -0.337929 14 1 0 -1.277829 1.095331 1.250276 15 1 0 -1.277829 -1.095331 1.250276 16 1 0 -2.124060 -1.268243 -0.337929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404131 3.7804557 2.3917385 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 131072 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 229.1110149798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602763751 A.U. after 8 cycles Convg = 0.6194D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319931 -0.000907007 -0.000425922 2 6 -0.000787260 0.000842620 -0.000890758 3 6 -0.000586445 -0.000860811 -0.000146675 4 6 0.000451259 -0.000529540 0.000788911 5 6 0.000592917 0.001283220 0.000353598 6 6 0.000717773 -0.000575736 0.000509664 7 1 -0.000245082 -0.000048317 -0.000158465 8 1 0.000430296 0.000338584 0.000354664 9 1 -0.000466043 0.000052442 -0.000453469 10 1 -0.000166257 0.000052928 -0.000052364 11 1 0.000176249 0.000086186 0.000221403 12 1 0.000039064 0.000118473 0.000132752 13 1 -0.000178658 -0.000059831 -0.000228062 14 1 0.000152384 0.000098831 0.000014018 15 1 -0.000052937 0.000033285 -0.000171098 16 1 0.000242672 0.000074672 0.000151806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283220 RMS 0.000456575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001034795 RMS 0.000256990 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.01396 0.01699 0.01980 0.02197 Eigenvalues --- 0.04002 0.04101 0.05271 0.05347 0.06165 Eigenvalues --- 0.06251 0.06424 0.06540 0.06613 0.06745 Eigenvalues --- 0.07862 0.07862 0.08193 0.08280 0.08667 Eigenvalues --- 0.09840 0.10024 0.14952 0.14975 0.15946 Eigenvalues --- 0.18257 0.19236 0.22309 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34471 Eigenvalues --- 0.34598 0.36267 0.38556 0.39013 0.40581 Eigenvalues --- 0.42204 0.485811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21810 0.21810 0.21503 0.21503 0.21503 D40 D16 D37 D17 D33 1 0.21503 0.21197 0.21197 0.21080 0.21080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00303 0.00000 0.00585 2 R2 0.00410 0.00000 0.00000 0.01396 3 R3 0.00301 0.00000 0.00016 0.01699 4 R4 -0.05319 -0.00303 0.00000 0.01980 5 R5 0.00000 0.00000 0.00022 0.02197 6 R6 0.58280 0.00000 0.00000 0.04002 7 R7 -0.00410 0.00000 0.00000 0.04101 8 R8 -0.00301 0.00000 0.00000 0.05271 9 R9 -0.05319 0.00303 0.00000 0.05347 10 R10 -0.00301 0.00000 -0.00050 0.06165 11 R11 -0.00410 0.00000 0.00000 0.06251 12 R12 0.05319 -0.00303 0.00000 0.06424 13 R13 0.00000 0.00000 -0.00036 0.06540 14 R14 0.00301 0.00000 0.00000 0.06613 15 R15 0.00410 0.00000 0.00000 0.06745 16 R16 -0.58280 0.00000 0.00000 0.07862 17 A1 -0.04461 -0.01090 0.00023 0.07862 18 A2 -0.01504 0.00935 0.00000 0.08193 19 A3 -0.02115 -0.00120 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00687 0.00443 0.00000 0.09840 22 A6 0.00687 -0.00443 0.00012 0.10024 23 A7 -0.10986 -0.00886 0.00000 0.14952 24 A8 0.04461 0.01090 0.00000 0.14975 25 A9 0.01504 -0.00935 0.00000 0.15946 26 A10 -0.04290 -0.01009 0.00121 0.18257 27 A11 -0.00063 0.01353 0.00000 0.19236 28 A12 0.02115 0.00120 0.00165 0.22309 29 A13 -0.10986 0.00886 0.00000 0.34436 30 A14 -0.00063 -0.01353 0.00000 0.34436 31 A15 -0.04290 0.01009 0.00000 0.34436 32 A16 0.01504 0.00935 0.00000 0.34441 33 A17 0.04461 -0.01090 0.00000 0.34441 34 A18 0.02115 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00005 0.34471 36 A20 0.00687 0.00443 0.00000 0.34598 37 A21 -0.00687 -0.00443 -0.00082 0.36267 38 A22 -0.01504 -0.00935 0.00000 0.38556 39 A23 -0.04461 0.01090 0.00026 0.39013 40 A24 -0.02115 0.00120 0.00000 0.40581 41 A25 0.10986 0.00886 0.00000 0.42204 42 A26 0.04290 0.01009 -0.00061 0.48581 43 A27 0.00063 -0.01353 0.000001000.00000 44 A28 0.10986 -0.00886 0.000001000.00000 45 A29 0.00063 0.01353 0.000001000.00000 46 A30 0.04290 -0.01009 0.000001000.00000 47 D1 0.16518 -0.08378 0.000001000.00000 48 D2 0.16378 -0.08288 0.000001000.00000 49 D3 -0.00559 -0.08970 0.000001000.00000 50 D4 -0.00698 -0.08880 0.000001000.00000 51 D5 0.05579 -0.09737 0.000001000.00000 52 D6 0.16518 -0.08378 0.000001000.00000 53 D7 -0.00559 -0.08970 0.000001000.00000 54 D8 0.05439 -0.09647 0.000001000.00000 55 D9 0.16378 -0.08288 0.000001000.00000 56 D10 -0.00698 -0.08880 0.000001000.00000 57 D11 0.00000 0.20351 0.000001000.00000 58 D12 -0.00350 0.21080 0.000001000.00000 59 D13 0.01273 0.20774 0.000001000.00000 60 D14 -0.01273 0.20774 0.000001000.00000 61 D15 -0.01623 0.21503 0.000001000.00000 62 D16 0.00000 0.21197 0.000001000.00000 63 D17 0.00350 0.21080 0.000001000.00000 64 D18 0.00000 0.21810 0.000001000.00000 65 D19 0.01623 0.21503 0.000001000.00000 66 D20 -0.05579 -0.09737 0.000001000.00000 67 D21 -0.05439 -0.09647 0.000001000.00000 68 D22 0.00559 -0.08970 0.000001000.00000 69 D23 0.00698 -0.08880 0.000001000.00000 70 D24 -0.16518 -0.08378 0.000001000.00000 71 D25 -0.16378 -0.08288 0.000001000.00000 72 D26 0.00559 -0.08970 0.000001000.00000 73 D27 -0.16518 -0.08378 0.000001000.00000 74 D28 0.00698 -0.08880 0.000001000.00000 75 D29 -0.16378 -0.08288 0.000001000.00000 76 D30 0.05579 -0.09737 0.000001000.00000 77 D31 0.05439 -0.09647 0.000001000.00000 78 D32 0.00000 0.20351 0.000001000.00000 79 D33 -0.00350 0.21080 0.000001000.00000 80 D34 0.01273 0.20774 0.000001000.00000 81 D35 -0.01273 0.20774 0.000001000.00000 82 D36 -0.01623 0.21503 0.000001000.00000 83 D37 0.00000 0.21197 0.000001000.00000 84 D38 0.00350 0.21080 0.000001000.00000 85 D39 0.00000 0.21810 0.000001000.00000 86 D40 0.01623 0.21503 0.000001000.00000 87 D41 -0.05579 -0.09737 0.000001000.00000 88 D42 -0.05439 -0.09647 0.000001000.00000 RFO step: Lambda0=5.845601997D-03 Lambda=-3.34995847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170107 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 9.56D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61171 -0.00019 0.00000 0.00004 0.00004 2.61175 R2 2.02961 0.00001 0.00000 -0.00012 -0.00012 2.02949 R3 2.02994 0.00007 0.00000 0.00023 0.00019 2.03013 R4 2.61171 -0.00019 0.00000 0.00004 0.00004 2.61175 R5 2.03447 -0.00031 0.00000 -0.00006 -0.00006 2.03441 R6 4.02260 0.00103 0.00000 0.00563 0.00562 4.02822 R7 2.02961 0.00001 0.00000 -0.00012 -0.00012 2.02949 R8 2.02994 0.00007 0.00000 0.00023 0.00019 2.03013 R9 2.61171 -0.00019 0.00000 0.00004 0.00004 2.61175 R10 2.02994 0.00007 0.00000 0.00023 0.00019 2.03013 R11 2.02961 0.00001 0.00000 -0.00012 -0.00012 2.02949 R12 2.61171 -0.00019 0.00000 0.00004 0.00004 2.61175 R13 2.03447 -0.00031 0.00000 -0.00006 -0.00006 2.03441 R14 2.02994 0.00007 0.00000 0.00023 0.00019 2.03013 R15 2.02961 0.00001 0.00000 -0.00012 -0.00012 2.02949 R16 4.02260 0.00103 0.00000 0.00563 0.00562 4.02822 A1 2.08813 -0.00008 0.00000 -0.00009 -0.00009 2.08804 A2 2.07342 0.00000 0.00000 -0.00130 -0.00128 2.07215 A3 2.00035 0.00004 0.00000 0.00203 0.00199 2.00235 A4 2.11799 0.00078 0.00000 0.00330 0.00328 2.12127 A5 2.05324 -0.00042 0.00000 -0.00230 -0.00229 2.05095 A6 2.05324 -0.00042 0.00000 -0.00230 -0.00229 2.05095 A7 1.80647 -0.00006 0.00000 -0.00018 -0.00018 1.80629 A8 2.08813 -0.00008 0.00000 -0.00009 -0.00009 2.08804 A9 2.07342 0.00000 0.00000 -0.00130 -0.00128 2.07215 A10 1.76181 0.00030 0.00000 0.00065 0.00065 1.76246 A11 1.59966 -0.00015 0.00000 -0.00168 -0.00167 1.59798 A12 2.00035 0.00004 0.00000 0.00203 0.00199 2.00235 A13 1.80647 -0.00006 0.00000 -0.00018 -0.00018 1.80629 A14 1.59966 -0.00015 0.00000 -0.00168 -0.00167 1.59798 A15 1.76181 0.00030 0.00000 0.00064 0.00065 1.76246 A16 2.07342 0.00000 0.00000 -0.00130 -0.00128 2.07215 A17 2.08813 -0.00008 0.00000 -0.00009 -0.00009 2.08804 A18 2.00035 0.00004 0.00000 0.00203 0.00199 2.00235 A19 2.11799 0.00078 0.00000 0.00330 0.00328 2.12127 A20 2.05324 -0.00042 0.00000 -0.00230 -0.00229 2.05095 A21 2.05324 -0.00042 0.00000 -0.00230 -0.00229 2.05095 A22 2.07342 0.00000 0.00000 -0.00130 -0.00128 2.07215 A23 2.08813 -0.00008 0.00000 -0.00009 -0.00009 2.08804 A24 2.00035 0.00004 0.00000 0.00203 0.00199 2.00235 A25 1.80647 -0.00006 0.00000 -0.00018 -0.00018 1.80629 A26 1.76181 0.00030 0.00000 0.00064 0.00065 1.76246 A27 1.59966 -0.00015 0.00000 -0.00168 -0.00167 1.59798 A28 1.80647 -0.00006 0.00000 -0.00018 -0.00018 1.80629 A29 1.59966 -0.00015 0.00000 -0.00168 -0.00167 1.59798 A30 1.76181 0.00030 0.00000 0.00065 0.00065 1.76246 D1 3.06952 -0.00001 0.00000 -0.00081 -0.00081 3.06871 D2 0.29785 0.00027 0.00000 0.00367 0.00367 0.30152 D3 -0.60837 -0.00008 0.00000 0.00110 0.00107 -0.60730 D4 2.90314 0.00020 0.00000 0.00558 0.00555 2.90869 D5 -1.12907 0.00031 0.00000 0.00147 0.00145 -1.12762 D6 -3.06952 0.00001 0.00000 0.00083 0.00081 -3.06871 D7 0.60837 0.00008 0.00000 -0.00108 -0.00107 0.60730 D8 1.64260 0.00002 0.00000 -0.00301 -0.00302 1.63958 D9 -0.29785 -0.00027 0.00000 -0.00365 -0.00367 -0.30152 D10 -2.90314 -0.00020 0.00000 -0.00556 -0.00555 -2.90869 D11 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D12 2.09736 -0.00006 0.00000 -0.00191 -0.00185 2.09550 D13 -2.17060 -0.00002 0.00000 -0.00013 -0.00011 -2.17071 D14 2.17060 0.00002 0.00000 0.00008 0.00011 2.17071 D15 -2.01522 -0.00004 0.00000 -0.00180 -0.00174 -2.01697 D16 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D17 -2.09736 0.00006 0.00000 0.00186 0.00185 -2.09550 D18 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D19 2.01522 0.00004 0.00000 0.00175 0.00174 2.01697 D20 1.12907 -0.00031 0.00000 -0.00145 -0.00145 1.12762 D21 -1.64260 -0.00002 0.00000 0.00303 0.00302 -1.63958 D22 -0.60837 -0.00008 0.00000 0.00110 0.00107 -0.60730 D23 2.90314 0.00020 0.00000 0.00558 0.00555 2.90869 D24 3.06952 -0.00001 0.00000 -0.00081 -0.00081 3.06871 D25 0.29785 0.00027 0.00000 0.00367 0.00367 0.30152 D26 0.60837 0.00008 0.00000 -0.00108 -0.00107 0.60730 D27 -3.06952 0.00001 0.00000 0.00083 0.00081 -3.06871 D28 -2.90314 -0.00020 0.00000 -0.00556 -0.00555 -2.90869 D29 -0.29785 -0.00027 0.00000 -0.00365 -0.00367 -0.30152 D30 1.12907 -0.00031 0.00000 -0.00145 -0.00145 1.12762 D31 -1.64260 -0.00002 0.00000 0.00303 0.00302 -1.63958 D32 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D33 -2.09736 0.00006 0.00000 0.00186 0.00185 -2.09550 D34 2.17060 0.00002 0.00000 0.00008 0.00011 2.17071 D35 -2.17060 -0.00002 0.00000 -0.00013 -0.00011 -2.17071 D36 2.01522 0.00004 0.00000 0.00175 0.00174 2.01697 D37 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D38 2.09736 -0.00006 0.00000 -0.00191 -0.00185 2.09550 D39 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D40 -2.01522 -0.00004 0.00000 -0.00180 -0.00174 -2.01697 D41 -1.12907 0.00031 0.00000 0.00147 0.00145 -1.12762 D42 1.64260 0.00002 0.00000 -0.00301 -0.00302 1.63958 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.004153 0.001800 NO RMS Displacement 0.001699 0.001200 NO Predicted change in Energy=-1.675493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003924 -0.710753 -2.512168 2 6 0 -0.003591 -1.214387 -1.711291 3 6 0 -0.649701 -0.424123 -0.779539 4 6 0 0.890776 0.067650 0.609343 5 6 0 2.002976 -0.573822 0.097813 6 6 0 2.544402 -0.218980 -1.123286 7 1 0 1.531202 -1.367650 -3.178396 8 1 0 -0.039848 -2.280951 -1.569453 9 1 0 2.226656 -1.557405 0.474008 10 1 0 2.520816 0.813834 -1.418001 11 1 0 3.367372 -0.781481 -1.522921 12 1 0 0.938129 0.308586 -2.844939 13 1 0 -1.381141 -0.862841 -0.126914 14 1 0 -0.815303 0.612515 -1.007735 15 1 0 0.767384 1.117764 0.419203 16 1 0 0.455029 -0.276673 1.528561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382078 0.000000 3 C 2.412186 1.382078 0.000000 4 C 3.219090 2.798009 2.131643 0.000000 5 C 2.798009 2.776598 2.798009 1.382078 0.000000 6 C 2.131643 2.798009 3.219090 2.412186 1.382078 7 H 1.073962 2.128726 3.376551 4.100878 3.403863 8 H 2.108008 1.076565 2.108008 3.336036 3.141209 9 H 3.336036 3.141209 3.336036 2.108008 1.076565 10 H 2.412991 3.251512 3.462998 2.706279 2.119302 11 H 2.563102 3.403863 4.100878 3.376551 2.128726 12 H 1.074298 2.119302 2.706279 3.462998 3.251512 13 H 3.376551 2.128726 1.073962 2.563102 3.403863 14 H 2.706279 2.119302 1.074298 2.412991 3.251512 15 H 3.462998 3.251512 2.412991 1.074298 2.119302 16 H 4.100878 3.403863 2.563102 1.073962 2.128726 6 7 8 9 10 6 C 0.000000 7 H 2.563102 0.000000 8 H 3.336036 2.427142 0.000000 9 H 2.108008 3.722865 3.136286 0.000000 10 H 1.074298 2.972743 4.019656 3.047787 0.000000 11 H 1.073962 2.540809 3.722865 2.427142 1.809059 12 H 2.412991 1.809059 3.047787 4.019656 2.190052 13 H 4.100878 4.248307 2.427142 3.722865 4.438853 14 H 3.462998 3.760174 3.047787 4.019656 3.367275 15 H 2.706279 4.438853 4.019656 3.047787 2.557775 16 H 3.376551 4.950134 3.722865 2.427142 3.760174 11 12 13 14 15 11 H 0.000000 12 H 2.972743 0.000000 13 H 4.950134 3.760174 0.000000 14 H 4.438853 2.557775 1.809059 0.000000 15 H 3.760174 3.367275 2.972743 2.190052 0.000000 16 H 4.248307 4.438853 2.540809 2.972743 1.809059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.206093 1.065822 0.178494 2 6 0 0.000000 1.388299 -0.414370 3 6 0 -1.206093 1.065822 0.178494 4 6 0 -1.206093 -1.065822 0.178494 5 6 0 0.000000 -1.388299 -0.414370 6 6 0 1.206093 -1.065822 0.178494 7 1 0 2.124153 1.270405 -0.339875 8 1 0 0.000000 1.568143 -1.475807 9 1 0 0.000000 -1.568143 -1.475807 10 1 0 1.278888 -1.095026 1.249925 11 1 0 2.124153 -1.270405 -0.339875 12 1 0 1.278888 1.095026 1.249925 13 1 0 -2.124153 1.270405 -0.339875 14 1 0 -1.278888 1.095026 1.249925 15 1 0 -1.278888 -1.095026 1.249925 16 1 0 -2.124153 -1.270405 -0.339875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364207 3.7748967 2.3873886 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 131072 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 229.0108796065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602786873 A.U. after 8 cycles Convg = 0.5194D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637441 -0.000318218 0.000022030 2 6 -0.000259707 0.000138980 -0.000270856 3 6 -0.000068456 -0.000416842 -0.000574139 4 6 0.000682718 -0.000177042 0.000103113 5 6 0.000220288 0.000292210 0.000161903 6 6 0.000113732 -0.000078418 0.000699282 7 1 -0.000185476 0.000039612 -0.000161702 8 1 0.000194532 0.000187444 0.000154653 9 1 -0.000216800 0.000056133 -0.000216200 10 1 0.000067767 -0.000046886 -0.000159459 11 1 0.000147325 0.000145853 0.000138349 12 1 0.000162783 -0.000016553 -0.000073793 13 1 -0.000163939 0.000035878 -0.000184269 14 1 -0.000065586 0.000023031 0.000165486 15 1 -0.000160602 -0.000007301 0.000079821 16 1 0.000168863 0.000142120 0.000115782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699282 RMS 0.000246801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707992 RMS 0.000153299 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01396 0.01648 0.01694 0.01983 Eigenvalues --- 0.04003 0.04092 0.05269 0.05352 0.06260 Eigenvalues --- 0.06328 0.06423 0.06613 0.06744 0.06912 Eigenvalues --- 0.07860 0.08191 0.08263 0.08281 0.08674 Eigenvalues --- 0.09837 0.10078 0.13085 0.14937 0.14961 Eigenvalues --- 0.15939 0.19258 0.21397 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34463 Eigenvalues --- 0.34598 0.35658 0.38564 0.39055 0.40597 Eigenvalues --- 0.42207 0.477041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D40 D15 D36 1 0.21813 0.21813 0.21506 0.21506 0.21506 D19 D37 D16 D38 D12 1 0.21506 0.21198 0.21198 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00301 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01396 3 R3 0.00301 0.00000 0.00040 0.01648 4 R4 -0.05317 -0.00301 0.00022 0.01694 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58294 0.00000 0.00000 0.04003 7 R7 -0.00410 0.00000 0.00000 0.04092 8 R8 -0.00301 0.00000 0.00000 0.05269 9 R9 -0.05317 0.00301 0.00000 0.05352 10 R10 -0.00301 0.00000 0.00000 0.06260 11 R11 -0.00410 0.00000 -0.00009 0.06328 12 R12 0.05317 -0.00301 0.00000 0.06423 13 R13 0.00000 0.00000 0.00000 0.06613 14 R14 0.00301 0.00000 0.00000 0.06744 15 R15 0.00410 0.00000 -0.00026 0.06912 16 R16 -0.58294 0.00000 0.00000 0.07860 17 A1 -0.04463 -0.01088 0.00000 0.08191 18 A2 -0.01489 0.00936 -0.00003 0.08263 19 A3 -0.02111 -0.00120 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08674 21 A5 -0.00679 0.00447 0.00000 0.09837 22 A6 0.00679 -0.00447 0.00011 0.10078 23 A7 -0.10988 -0.00881 0.00109 0.13085 24 A8 0.04463 0.01088 0.00000 0.14937 25 A9 0.01489 -0.00936 0.00000 0.14961 26 A10 -0.04303 -0.01009 0.00000 0.15939 27 A11 -0.00061 0.01353 0.00000 0.19258 28 A12 0.02111 0.00120 0.00017 0.21397 29 A13 -0.10988 0.00881 0.00000 0.34436 30 A14 -0.00061 -0.01353 0.00000 0.34436 31 A15 -0.04303 0.01009 0.00000 0.34436 32 A16 0.01489 0.00936 0.00000 0.34441 33 A17 0.04463 -0.01088 0.00000 0.34441 34 A18 0.02111 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00005 0.34463 36 A20 0.00679 0.00447 0.00000 0.34598 37 A21 -0.00679 -0.00447 -0.00033 0.35658 38 A22 -0.01489 -0.00936 0.00000 0.38564 39 A23 -0.04463 0.01088 0.00008 0.39055 40 A24 -0.02111 0.00120 0.00000 0.40597 41 A25 0.10988 0.00881 0.00000 0.42207 42 A26 0.04303 0.01009 -0.00065 0.47704 43 A27 0.00061 -0.01353 0.000001000.00000 44 A28 0.10988 -0.00881 0.000001000.00000 45 A29 0.00061 0.01353 0.000001000.00000 46 A30 0.04303 -0.01009 0.000001000.00000 47 D1 0.16511 -0.08377 0.000001000.00000 48 D2 0.16372 -0.08285 0.000001000.00000 49 D3 -0.00562 -0.08963 0.000001000.00000 50 D4 -0.00701 -0.08872 0.000001000.00000 51 D5 0.05555 -0.09733 0.000001000.00000 52 D6 0.16511 -0.08377 0.000001000.00000 53 D7 -0.00562 -0.08963 0.000001000.00000 54 D8 0.05416 -0.09642 0.000001000.00000 55 D9 0.16372 -0.08285 0.000001000.00000 56 D10 -0.00701 -0.08872 0.000001000.00000 57 D11 0.00000 0.20355 0.000001000.00000 58 D12 -0.00338 0.21084 0.000001000.00000 59 D13 0.01285 0.20777 0.000001000.00000 60 D14 -0.01285 0.20777 0.000001000.00000 61 D15 -0.01623 0.21506 0.000001000.00000 62 D16 0.00000 0.21198 0.000001000.00000 63 D17 0.00338 0.21084 0.000001000.00000 64 D18 0.00000 0.21813 0.000001000.00000 65 D19 0.01623 0.21506 0.000001000.00000 66 D20 -0.05555 -0.09733 0.000001000.00000 67 D21 -0.05416 -0.09642 0.000001000.00000 68 D22 0.00562 -0.08963 0.000001000.00000 69 D23 0.00701 -0.08872 0.000001000.00000 70 D24 -0.16511 -0.08377 0.000001000.00000 71 D25 -0.16372 -0.08285 0.000001000.00000 72 D26 0.00562 -0.08963 0.000001000.00000 73 D27 -0.16511 -0.08377 0.000001000.00000 74 D28 0.00701 -0.08872 0.000001000.00000 75 D29 -0.16372 -0.08285 0.000001000.00000 76 D30 0.05555 -0.09733 0.000001000.00000 77 D31 0.05416 -0.09642 0.000001000.00000 78 D32 0.00000 0.20355 0.000001000.00000 79 D33 -0.00338 0.21084 0.000001000.00000 80 D34 0.01285 0.20777 0.000001000.00000 81 D35 -0.01285 0.20777 0.000001000.00000 82 D36 -0.01623 0.21506 0.000001000.00000 83 D37 0.00000 0.21198 0.000001000.00000 84 D38 0.00338 0.21084 0.000001000.00000 85 D39 0.00000 0.21813 0.000001000.00000 86 D40 0.01623 0.21506 0.000001000.00000 87 D41 -0.05555 -0.09733 0.000001000.00000 88 D42 -0.05416 -0.09642 0.000001000.00000 RFO step: Lambda0=5.841301406D-03 Lambda=-2.42748590D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321575 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 1.42D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61175 -0.00030 0.00000 -0.00101 -0.00024 2.61151 R2 2.02949 -0.00001 0.00000 -0.00019 -0.00019 2.02930 R3 2.03013 0.00000 0.00000 0.00012 -0.00596 2.02417 R4 2.61175 -0.00030 0.00000 -0.00091 -0.00024 2.61151 R5 2.03441 -0.00017 0.00000 -0.00013 -0.00013 2.03428 R6 4.02822 0.00071 0.00000 0.01326 0.01244 4.04067 R7 2.02949 -0.00001 0.00000 -0.00019 -0.00019 2.02930 R8 2.03013 0.00000 0.00000 0.00012 -0.00596 2.02417 R9 2.61175 -0.00030 0.00000 -0.00101 -0.00024 2.61151 R10 2.03013 0.00000 0.00000 0.00012 -0.00596 2.02417 R11 2.02949 -0.00001 0.00000 -0.00019 -0.00019 2.02930 R12 2.61175 -0.00030 0.00000 -0.00091 -0.00024 2.61151 R13 2.03441 -0.00017 0.00000 -0.00013 -0.00013 2.03428 R14 2.03013 0.00000 0.00000 0.00012 -0.00596 2.02417 R15 2.02949 -0.00001 0.00000 -0.00019 -0.00019 2.02930 R16 4.02822 0.00071 0.00000 0.01326 0.01244 4.04067 A1 2.08804 -0.00009 0.00000 0.00035 0.00052 2.08856 A2 2.07215 0.00012 0.00000 0.00121 0.00487 2.07701 A3 2.00235 -0.00007 0.00000 0.00059 -0.00480 1.99754 A4 2.12127 0.00019 0.00000 0.00187 -0.00040 2.12088 A5 2.05095 -0.00011 0.00000 -0.00106 0.00023 2.05118 A6 2.05095 -0.00011 0.00000 -0.00091 0.00023 2.05118 A7 1.80629 0.00000 0.00000 -0.00163 -0.00168 1.80461 A8 2.08804 -0.00009 0.00000 -0.00002 0.00052 2.08856 A9 2.07215 0.00012 0.00000 0.00153 0.00487 2.07701 A10 1.76246 0.00018 0.00000 0.00034 0.00110 1.76356 A11 1.59798 -0.00009 0.00000 -0.00267 -0.00068 1.59731 A12 2.00235 -0.00007 0.00000 0.00055 -0.00480 1.99754 A13 1.80629 0.00000 0.00000 -0.00193 -0.00168 1.80461 A14 1.59798 -0.00009 0.00000 -0.00220 -0.00068 1.59731 A15 1.76246 0.00018 0.00000 -0.00001 0.00110 1.76356 A16 2.07215 0.00012 0.00000 0.00121 0.00487 2.07701 A17 2.08804 -0.00009 0.00000 0.00035 0.00052 2.08856 A18 2.00235 -0.00007 0.00000 0.00059 -0.00480 1.99754 A19 2.12127 0.00019 0.00000 0.00187 -0.00040 2.12088 A20 2.05095 -0.00011 0.00000 -0.00106 0.00023 2.05118 A21 2.05095 -0.00011 0.00000 -0.00091 0.00023 2.05118 A22 2.07215 0.00012 0.00000 0.00153 0.00487 2.07701 A23 2.08804 -0.00009 0.00000 -0.00002 0.00052 2.08856 A24 2.00235 -0.00007 0.00000 0.00055 -0.00480 1.99754 A25 1.80629 0.00000 0.00000 -0.00193 -0.00168 1.80461 A26 1.76246 0.00018 0.00000 -0.00001 0.00110 1.76356 A27 1.59798 -0.00009 0.00000 -0.00220 -0.00068 1.59731 A28 1.80629 0.00000 0.00000 -0.00163 -0.00168 1.80461 A29 1.59798 -0.00009 0.00000 -0.00267 -0.00068 1.59731 A30 1.76246 0.00018 0.00000 0.00034 0.00110 1.76356 D1 3.06871 0.00008 0.00000 0.00317 0.00417 3.07288 D2 0.30152 0.00017 0.00000 0.00366 0.00392 0.30543 D3 -0.60730 -0.00003 0.00000 0.00773 0.00392 -0.60338 D4 2.90869 0.00006 0.00000 0.00822 0.00367 2.91236 D5 -1.12762 0.00010 0.00000 -0.00099 -0.00374 -1.13135 D6 -3.06871 -0.00008 0.00000 -0.00026 -0.00417 -3.07288 D7 0.60730 0.00003 0.00000 -0.00462 -0.00392 0.60338 D8 1.63958 0.00001 0.00000 -0.00151 -0.00348 1.63610 D9 -0.30152 -0.00017 0.00000 -0.00078 -0.00392 -0.30543 D10 -2.90869 -0.00006 0.00000 -0.00514 -0.00367 -2.91236 D11 0.00000 0.00000 0.00000 -0.00354 0.00000 0.00000 D12 2.09550 0.00009 0.00000 -0.00325 0.00459 2.10009 D13 -2.17071 0.00002 0.00000 -0.00315 -0.00036 -2.17107 D14 2.17071 -0.00002 0.00000 -0.00407 0.00036 2.17107 D15 -2.01697 0.00007 0.00000 -0.00378 0.00495 -2.01202 D16 0.00000 0.00000 0.00000 -0.00368 0.00000 0.00000 D17 -2.09550 -0.00009 0.00000 -0.00407 -0.00459 -2.10009 D18 0.00000 0.00000 0.00000 -0.00379 0.00000 0.00000 D19 2.01697 -0.00007 0.00000 -0.00369 -0.00495 2.01202 D20 1.12762 -0.00010 0.00000 0.00437 0.00374 1.13135 D21 -1.63958 -0.00001 0.00000 0.00486 0.00348 -1.63610 D22 -0.60730 -0.00003 0.00000 0.00773 0.00392 -0.60338 D23 2.90869 0.00006 0.00000 0.00822 0.00367 2.91236 D24 3.06871 0.00008 0.00000 0.00317 0.00417 3.07288 D25 0.30152 0.00017 0.00000 0.00366 0.00392 0.30543 D26 0.60730 0.00003 0.00000 -0.00462 -0.00392 0.60338 D27 -3.06871 -0.00008 0.00000 -0.00026 -0.00417 -3.07288 D28 -2.90869 -0.00006 0.00000 -0.00514 -0.00367 -2.91236 D29 -0.30152 -0.00017 0.00000 -0.00078 -0.00392 -0.30543 D30 1.12762 -0.00010 0.00000 0.00437 0.00374 1.13135 D31 -1.63958 -0.00001 0.00000 0.00486 0.00348 -1.63610 D32 0.00000 0.00000 0.00000 -0.00354 0.00000 0.00000 D33 -2.09550 -0.00009 0.00000 -0.00407 -0.00459 -2.10009 D34 2.17071 -0.00002 0.00000 -0.00407 0.00036 2.17107 D35 -2.17071 0.00002 0.00000 -0.00315 -0.00036 -2.17107 D36 2.01697 -0.00007 0.00000 -0.00369 -0.00495 2.01202 D37 0.00000 0.00000 0.00000 -0.00368 0.00000 0.00000 D38 2.09550 0.00009 0.00000 -0.00325 0.00459 2.10009 D39 0.00000 0.00000 0.00000 -0.00379 0.00000 0.00000 D40 -2.01697 0.00007 0.00000 -0.00378 0.00495 -2.01202 D41 -1.12762 0.00010 0.00000 -0.00099 -0.00374 -1.13135 D42 1.63958 0.00001 0.00000 -0.00151 -0.00348 1.63610 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.008316 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy= 4.000064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001219 -0.709759 -2.514573 2 6 0 -0.004345 -1.214285 -1.712027 3 6 0 -0.652071 -0.423187 -0.782296 4 6 0 0.893166 0.070105 0.610877 5 6 0 2.003669 -0.573259 0.098381 6 6 0 2.546456 -0.216466 -1.121401 7 1 0 1.527848 -1.365571 -3.182216 8 1 0 -0.037670 -2.280507 -1.567447 9 1 0 2.224522 -1.558337 0.472126 10 1 0 2.525035 0.812463 -1.418384 11 1 0 3.370425 -0.777358 -1.520964 12 1 0 0.938759 0.306069 -2.848557 13 1 0 -1.384765 -0.860716 -0.130450 14 1 0 -0.819239 0.610790 -1.006570 15 1 0 0.767037 1.117184 0.423603 16 1 0 0.457812 -0.272502 1.530802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381950 0.000000 3 C 2.411696 1.381950 0.000000 4 C 3.223088 2.801975 2.138229 0.000000 5 C 2.801975 2.778598 2.801975 1.381950 0.000000 6 C 2.138229 2.801975 3.223088 2.411696 1.381950 7 H 1.073860 2.128840 3.376352 4.105063 3.408296 8 H 2.107982 1.076495 2.107982 3.337203 3.139545 9 H 3.337203 3.139545 3.337203 2.107982 1.076495 10 H 2.416775 3.254488 3.467771 2.707765 2.119581 11 H 2.570012 3.408296 4.105063 3.376352 2.128840 12 H 1.071146 2.119581 2.707765 3.467771 3.254488 13 H 3.376352 2.128840 1.073860 2.570012 3.408296 14 H 2.707765 2.119581 1.071146 2.416775 3.254488 15 H 3.467771 3.254488 2.416775 1.071146 2.119581 16 H 4.105063 3.408296 2.570012 1.073860 2.128840 6 7 8 9 10 6 C 0.000000 7 H 2.570012 0.000000 8 H 3.337203 2.428051 0.000000 9 H 2.107982 3.725149 3.130320 0.000000 10 H 1.071146 2.974780 4.019470 3.047135 0.000000 11 H 1.073860 2.549675 3.725149 2.428051 1.803534 12 H 2.416775 1.803534 3.047135 4.019470 2.195017 13 H 4.105063 4.248702 2.428051 3.725149 4.443516 14 H 3.467771 3.761417 3.047135 4.019470 3.375563 15 H 2.707765 4.443516 4.019470 3.047135 2.564435 16 H 3.376352 4.955029 3.725149 2.428051 3.761417 11 12 13 14 15 11 H 0.000000 12 H 2.974780 0.000000 13 H 4.955029 3.761417 0.000000 14 H 4.443516 2.564435 1.803534 0.000000 15 H 3.761417 3.375563 2.974780 2.195017 0.000000 16 H 4.248702 4.443516 2.549675 2.974780 1.803534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.205848 1.069114 0.179127 2 6 0 0.000000 1.389299 -0.415178 3 6 0 -1.205848 1.069114 0.179127 4 6 0 -1.205848 -1.069114 0.179127 5 6 0 0.000000 -1.389299 -0.415178 6 6 0 1.205848 -1.069114 0.179127 7 1 0 2.124351 1.274838 -0.337792 8 1 0 0.000000 1.565160 -1.477211 9 1 0 0.000000 -1.565160 -1.477211 10 1 0 1.282218 -1.097508 1.247169 11 1 0 2.124351 -1.274838 -0.337792 12 1 0 1.282218 1.097508 1.247169 13 1 0 -2.124351 1.274838 -0.337792 14 1 0 -1.282218 1.097508 1.247169 15 1 0 -1.282218 -1.097508 1.247169 16 1 0 -2.124351 -1.274838 -0.337792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359569 3.7621203 2.3821885 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 131072 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 228.8980411529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602762424 A.U. after 8 cycles Convg = 0.8877D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167775 -0.002602537 0.000388695 2 6 0.000011014 0.000983211 -0.000152142 3 6 -0.000031126 -0.002568060 0.000597099 4 6 0.000295387 -0.002463826 0.000891480 5 6 -0.000185060 0.000920618 -0.000328920 6 6 0.000494288 -0.002498303 0.000683076 7 1 0.000009794 -0.000367851 0.000098542 8 1 0.000021204 0.000196427 -0.000012258 9 1 -0.000054897 0.000172133 -0.000080870 10 1 -0.000504079 0.002348281 -0.000420512 11 1 0.000029422 -0.000361585 0.000116238 12 1 -0.000364577 0.002392815 -0.000294739 13 1 0.000037705 -0.000372688 0.000069298 14 1 0.000077660 0.002316160 -0.000758104 15 1 -0.000061842 0.002271626 -0.000883878 16 1 0.000057332 -0.000366423 0.000086995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602537 RMS 0.001062916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002382400 RMS 0.000539232 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01400 0.01696 0.01983 0.02207 Eigenvalues --- 0.04004 0.04083 0.05261 0.05344 0.06110 Eigenvalues --- 0.06262 0.06420 0.06593 0.06742 0.06941 Eigenvalues --- 0.07517 0.07849 0.08185 0.08279 0.08673 Eigenvalues --- 0.09591 0.09827 0.10205 0.14937 0.14961 Eigenvalues --- 0.15912 0.19234 0.21465 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34452 Eigenvalues --- 0.34598 0.35291 0.38569 0.39495 0.40592 Eigenvalues --- 0.42212 0.469611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21819 0.21819 0.21510 0.21510 0.21510 D36 D16 D37 D12 D38 1 0.21510 0.21201 0.21201 0.21090 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00302 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 0.00012 0.01696 4 R4 -0.05320 -0.00302 0.00000 0.01983 5 R5 0.00000 0.00000 -0.00001 0.02207 6 R6 0.58284 0.00000 0.00000 0.04004 7 R7 -0.00410 0.00000 0.00000 0.04083 8 R8 -0.00301 0.00000 0.00000 0.05261 9 R9 -0.05320 0.00302 0.00000 0.05344 10 R10 -0.00301 0.00000 0.00011 0.06110 11 R11 -0.00410 0.00000 0.00000 0.06262 12 R12 0.05320 -0.00302 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00301 0.00000 0.00000 0.06742 15 R15 0.00410 0.00000 -0.00081 0.06941 16 R16 -0.58284 0.00000 -0.00058 0.07517 17 A1 -0.04456 -0.01087 0.00000 0.07849 18 A2 -0.01479 0.00936 0.00000 0.08185 19 A3 -0.02095 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08673 21 A5 -0.00679 0.00446 0.00046 0.09591 22 A6 0.00679 -0.00446 0.00000 0.09827 23 A7 -0.10986 -0.00880 0.00024 0.10205 24 A8 0.04456 0.01087 0.00000 0.14937 25 A9 0.01479 -0.00936 0.00000 0.14961 26 A10 -0.04293 -0.01011 0.00000 0.15912 27 A11 -0.00026 0.01357 0.00000 0.19234 28 A12 0.02095 0.00119 0.00055 0.21465 29 A13 -0.10986 0.00880 0.00000 0.34436 30 A14 -0.00026 -0.01357 0.00000 0.34436 31 A15 -0.04293 0.01011 0.00000 0.34436 32 A16 0.01479 0.00936 0.00000 0.34441 33 A17 0.04456 -0.01087 0.00000 0.34441 34 A18 0.02095 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00058 0.34452 36 A20 0.00679 0.00446 0.00000 0.34598 37 A21 -0.00679 -0.00446 0.00098 0.35291 38 A22 -0.01479 -0.00936 0.00000 0.38569 39 A23 -0.04456 0.01087 0.00469 0.39495 40 A24 -0.02095 0.00119 0.00000 0.40592 41 A25 0.10986 0.00880 0.00000 0.42212 42 A26 0.04293 0.01011 -0.00083 0.46961 43 A27 0.00026 -0.01357 0.000001000.00000 44 A28 0.10986 -0.00880 0.000001000.00000 45 A29 0.00026 0.01357 0.000001000.00000 46 A30 0.04293 -0.01011 0.000001000.00000 47 D1 0.16519 -0.08366 0.000001000.00000 48 D2 0.16380 -0.08275 0.000001000.00000 49 D3 -0.00579 -0.08951 0.000001000.00000 50 D4 -0.00718 -0.08860 0.000001000.00000 51 D5 0.05566 -0.09727 0.000001000.00000 52 D6 0.16519 -0.08366 0.000001000.00000 53 D7 -0.00579 -0.08951 0.000001000.00000 54 D8 0.05427 -0.09636 0.000001000.00000 55 D9 0.16380 -0.08275 0.000001000.00000 56 D10 -0.00718 -0.08860 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00334 0.21090 0.000001000.00000 59 D13 0.01288 0.20781 0.000001000.00000 60 D14 -0.01288 0.20781 0.000001000.00000 61 D15 -0.01622 0.21510 0.000001000.00000 62 D16 0.00000 0.21201 0.000001000.00000 63 D17 0.00334 0.21090 0.000001000.00000 64 D18 0.00000 0.21819 0.000001000.00000 65 D19 0.01622 0.21510 0.000001000.00000 66 D20 -0.05566 -0.09727 0.000001000.00000 67 D21 -0.05427 -0.09636 0.000001000.00000 68 D22 0.00579 -0.08951 0.000001000.00000 69 D23 0.00718 -0.08860 0.000001000.00000 70 D24 -0.16519 -0.08366 0.000001000.00000 71 D25 -0.16380 -0.08275 0.000001000.00000 72 D26 0.00579 -0.08951 0.000001000.00000 73 D27 -0.16519 -0.08366 0.000001000.00000 74 D28 0.00718 -0.08860 0.000001000.00000 75 D29 -0.16380 -0.08275 0.000001000.00000 76 D30 0.05566 -0.09727 0.000001000.00000 77 D31 0.05427 -0.09636 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00334 0.21090 0.000001000.00000 80 D34 0.01288 0.20781 0.000001000.00000 81 D35 -0.01288 0.20781 0.000001000.00000 82 D36 -0.01622 0.21510 0.000001000.00000 83 D37 0.00000 0.21201 0.000001000.00000 84 D38 0.00334 0.21090 0.000001000.00000 85 D39 0.00000 0.21819 0.000001000.00000 86 D40 0.01622 0.21510 0.000001000.00000 87 D41 -0.05566 -0.09727 0.000001000.00000 88 D42 -0.05427 -0.09636 0.000001000.00000 RFO step: Lambda0=5.835467883D-03 Lambda=-8.00737769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200177 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.13D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61151 -0.00045 0.00000 -0.00127 -0.00115 2.61035 R2 2.02930 0.00017 0.00000 0.00014 0.00014 2.02944 R3 2.02417 0.00238 0.00000 0.00591 0.00499 2.02916 R4 2.61151 -0.00045 0.00000 -0.00125 -0.00115 2.61035 R5 2.03428 -0.00020 0.00000 -0.00022 -0.00022 2.03406 R6 4.04067 0.00005 0.00000 0.00279 0.00267 4.04334 R7 2.02930 0.00017 0.00000 0.00014 0.00014 2.02944 R8 2.02417 0.00238 0.00000 0.00591 0.00499 2.02916 R9 2.61151 -0.00045 0.00000 -0.00127 -0.00115 2.61035 R10 2.02417 0.00238 0.00000 0.00591 0.00499 2.02916 R11 2.02930 0.00017 0.00000 0.00014 0.00014 2.02944 R12 2.61151 -0.00045 0.00000 -0.00125 -0.00115 2.61035 R13 2.03428 -0.00020 0.00000 -0.00022 -0.00022 2.03406 R14 2.02417 0.00238 0.00000 0.00591 0.00499 2.02916 R15 2.02930 0.00017 0.00000 0.00014 0.00014 2.02944 R16 4.04067 0.00005 0.00000 0.00279 0.00267 4.04334 A1 2.08856 -0.00006 0.00000 -0.00061 -0.00059 2.08797 A2 2.07701 -0.00018 0.00000 -0.00249 -0.00194 2.07507 A3 1.99754 0.00028 0.00000 0.00394 0.00313 2.00067 A4 2.12088 0.00042 0.00000 0.00274 0.00240 2.12328 A5 2.05118 -0.00021 0.00000 -0.00123 -0.00103 2.05015 A6 2.05118 -0.00021 0.00000 -0.00121 -0.00103 2.05015 A7 1.80461 -0.00003 0.00000 -0.00007 -0.00008 1.80453 A8 2.08856 -0.00006 0.00000 -0.00067 -0.00059 2.08797 A9 2.07701 -0.00018 0.00000 -0.00244 -0.00194 2.07507 A10 1.76356 0.00010 0.00000 0.00056 0.00067 1.76423 A11 1.59731 -0.00013 0.00000 -0.00196 -0.00166 1.59565 A12 1.99754 0.00028 0.00000 0.00393 0.00313 2.00067 A13 1.80461 -0.00003 0.00000 -0.00011 -0.00008 1.80453 A14 1.59731 -0.00013 0.00000 -0.00189 -0.00166 1.59565 A15 1.76356 0.00010 0.00000 0.00050 0.00067 1.76423 A16 2.07701 -0.00018 0.00000 -0.00249 -0.00194 2.07507 A17 2.08856 -0.00006 0.00000 -0.00061 -0.00059 2.08797 A18 1.99754 0.00028 0.00000 0.00394 0.00313 2.00067 A19 2.12088 0.00042 0.00000 0.00274 0.00240 2.12328 A20 2.05118 -0.00021 0.00000 -0.00123 -0.00103 2.05015 A21 2.05118 -0.00021 0.00000 -0.00121 -0.00103 2.05015 A22 2.07701 -0.00018 0.00000 -0.00244 -0.00194 2.07507 A23 2.08856 -0.00006 0.00000 -0.00067 -0.00059 2.08797 A24 1.99754 0.00028 0.00000 0.00393 0.00313 2.00067 A25 1.80461 -0.00003 0.00000 -0.00011 -0.00008 1.80453 A26 1.76356 0.00010 0.00000 0.00050 0.00067 1.76423 A27 1.59731 -0.00013 0.00000 -0.00189 -0.00166 1.59565 A28 1.80461 -0.00003 0.00000 -0.00007 -0.00008 1.80453 A29 1.59731 -0.00013 0.00000 -0.00196 -0.00166 1.59565 A30 1.76356 0.00010 0.00000 0.00056 0.00067 1.76423 D1 3.07288 -0.00010 0.00000 -0.00082 -0.00067 3.07222 D2 0.30543 -0.00003 0.00000 -0.00146 -0.00142 0.30401 D3 -0.60338 0.00005 0.00000 0.00207 0.00150 -0.60188 D4 2.91236 0.00012 0.00000 0.00143 0.00075 2.91310 D5 -1.13135 0.00018 0.00000 0.00158 0.00117 -1.13018 D6 -3.07288 0.00010 0.00000 0.00125 0.00067 -3.07222 D7 0.60338 -0.00005 0.00000 -0.00160 -0.00150 0.60188 D8 1.63610 0.00011 0.00000 0.00222 0.00192 1.63802 D9 -0.30543 0.00003 0.00000 0.00189 0.00142 -0.30401 D10 -2.91236 -0.00012 0.00000 -0.00097 -0.00075 -2.91310 D11 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D12 2.10009 -0.00023 0.00000 -0.00369 -0.00252 2.09758 D13 -2.17107 0.00003 0.00000 -0.00002 0.00040 -2.17068 D14 2.17107 -0.00003 0.00000 -0.00106 -0.00040 2.17068 D15 -2.01202 -0.00027 0.00000 -0.00422 -0.00291 -2.01493 D16 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 D17 -2.10009 0.00023 0.00000 0.00259 0.00252 -2.09758 D18 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 D19 2.01202 0.00027 0.00000 0.00310 0.00291 2.01493 D20 1.13135 -0.00018 0.00000 -0.00107 -0.00117 1.13018 D21 -1.63610 -0.00011 0.00000 -0.00171 -0.00192 -1.63802 D22 -0.60338 0.00005 0.00000 0.00207 0.00150 -0.60188 D23 2.91236 0.00012 0.00000 0.00143 0.00075 2.91310 D24 3.07288 -0.00010 0.00000 -0.00082 -0.00067 3.07222 D25 0.30543 -0.00003 0.00000 -0.00146 -0.00142 0.30401 D26 0.60338 -0.00005 0.00000 -0.00160 -0.00150 0.60188 D27 -3.07288 0.00010 0.00000 0.00125 0.00067 -3.07222 D28 -2.91236 -0.00012 0.00000 -0.00097 -0.00075 -2.91310 D29 -0.30543 0.00003 0.00000 0.00189 0.00142 -0.30401 D30 1.13135 -0.00018 0.00000 -0.00107 -0.00117 1.13018 D31 -1.63610 -0.00011 0.00000 -0.00171 -0.00192 -1.63802 D32 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D33 -2.10009 0.00023 0.00000 0.00259 0.00252 -2.09758 D34 2.17107 -0.00003 0.00000 -0.00106 -0.00040 2.17068 D35 -2.17107 0.00003 0.00000 -0.00002 0.00040 -2.17068 D36 2.01202 0.00027 0.00000 0.00310 0.00291 2.01493 D37 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 D38 2.10009 -0.00023 0.00000 -0.00369 -0.00252 2.09758 D39 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 D40 -2.01202 -0.00027 0.00000 -0.00422 -0.00291 -2.01493 D41 -1.13135 0.00018 0.00000 0.00158 0.00117 -1.13018 D42 1.63610 0.00011 0.00000 0.00222 0.00192 1.63802 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.004851 0.001800 NO RMS Displacement 0.001732 0.001200 NO Predicted change in Energy=-3.897684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000959 -0.710616 -2.515066 2 6 0 -0.004782 -1.213264 -1.712613 3 6 0 -0.652711 -0.423978 -0.782390 4 6 0 0.893547 0.069640 0.611703 5 6 0 2.003900 -0.572024 0.098397 6 6 0 2.547217 -0.216997 -1.120973 7 1 0 1.526552 -1.367978 -3.182119 8 1 0 -0.039245 -2.279479 -1.569120 9 1 0 2.225825 -1.556391 0.473048 10 1 0 2.523574 0.814340 -1.418972 11 1 0 3.371193 -0.779106 -1.519005 12 1 0 0.938751 0.308410 -2.847835 13 1 0 -1.385139 -0.863283 -0.131319 14 1 0 -0.818146 0.612940 -1.007000 15 1 0 0.766677 1.118870 0.421863 16 1 0 0.459502 -0.274410 1.531794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381340 0.000000 3 C 2.412251 1.381340 0.000000 4 C 3.224442 2.802728 2.139642 0.000000 5 C 2.802728 2.779523 2.802728 1.381340 0.000000 6 C 2.139642 2.802728 3.224442 2.412251 1.381340 7 H 1.073933 2.127996 3.376244 4.106157 3.409280 8 H 2.106696 1.076380 2.106696 3.338331 3.141729 9 H 3.338331 3.141729 3.338331 2.106696 1.076380 10 H 2.417699 3.254226 3.468063 2.708359 2.120017 11 H 2.571933 3.409280 4.106157 3.376244 2.127996 12 H 1.073787 2.120017 2.708359 3.468063 3.254226 13 H 3.376244 2.127996 1.073933 2.571933 3.409280 14 H 2.708359 2.120017 1.073787 2.417699 3.254226 15 H 3.468063 3.254226 2.417699 1.073787 2.120017 16 H 4.106157 3.409280 2.571933 1.073933 2.127996 6 7 8 9 10 6 C 0.000000 7 H 2.571933 0.000000 8 H 3.338331 2.425761 0.000000 9 H 2.106696 3.726221 3.134302 0.000000 10 H 1.073787 2.977458 4.020237 3.047746 0.000000 11 H 1.073933 2.552532 3.726221 2.425761 1.807632 12 H 2.417699 1.807632 3.047746 4.020237 2.193007 13 H 4.106157 4.247357 2.425761 3.726221 4.444155 14 H 3.468063 3.762019 3.047746 4.020237 3.373037 15 H 2.708359 4.444155 4.020237 3.047746 2.562830 16 H 3.376244 4.955347 3.726221 2.425761 3.762019 11 12 13 14 15 11 H 0.000000 12 H 2.977458 0.000000 13 H 4.955347 3.762019 0.000000 14 H 4.444155 2.562830 1.807632 0.000000 15 H 3.762019 3.373037 2.977458 2.193007 0.000000 16 H 4.247357 4.444155 2.552532 2.977458 1.807632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.206126 1.069821 0.178441 2 6 0 0.000000 1.389762 -0.414011 3 6 0 -1.206126 1.069821 0.178441 4 6 0 -1.206126 -1.069821 0.178441 5 6 0 0.000000 -1.389762 -0.414011 6 6 0 1.206126 -1.069821 0.178441 7 1 0 2.123678 1.276266 -0.340027 8 1 0 0.000000 1.567151 -1.475673 9 1 0 0.000000 -1.567151 -1.475673 10 1 0 1.281415 -1.096504 1.249253 11 1 0 2.123678 -1.276266 -0.340027 12 1 0 1.281415 1.096504 1.249253 13 1 0 -2.123678 1.276266 -0.340027 14 1 0 -1.281415 1.096504 1.249253 15 1 0 -1.281415 -1.096504 1.249253 16 1 0 -2.123678 -1.276266 -0.340027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361514 3.7591904 2.3806833 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 131072 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 228.8539815225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602801186 A.U. after 8 cycles Convg = 0.4981D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171762 -0.000372948 -0.000136365 2 6 -0.000020567 0.000060414 -0.000029623 3 6 -0.000184730 -0.000311156 0.000237159 4 6 -0.000111363 -0.000287734 0.000303306 5 6 0.000008668 0.000069747 -0.000003266 6 6 0.000245129 -0.000349526 -0.000070217 7 1 0.000025653 -0.000058313 0.000025300 8 1 0.000014624 0.000024512 0.000009902 9 1 -0.000018149 0.000014050 -0.000019646 10 1 -0.000124123 0.000351601 -0.000051725 11 1 -0.000005523 -0.000068265 -0.000002808 12 1 -0.000063004 0.000371112 0.000003379 13 1 0.000016957 -0.000056806 0.000034411 14 1 0.000060002 0.000349791 -0.000125504 15 1 -0.000001117 0.000330279 -0.000180608 16 1 -0.000014219 -0.000066758 0.000006303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372948 RMS 0.000167462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354789 RMS 0.000088398 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 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01400 0.01609 0.01784 0.01982 Eigenvalues --- 0.04006 0.04075 0.05262 0.05352 0.05880 Eigenvalues --- 0.06271 0.06421 0.06444 0.06595 0.06742 Eigenvalues --- 0.07483 0.07848 0.08182 0.08280 0.08680 Eigenvalues --- 0.09156 0.09825 0.10204 0.14946 0.14969 Eigenvalues --- 0.15908 0.19250 0.21522 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34455 Eigenvalues --- 0.34598 0.35256 0.38576 0.39528 0.40602 Eigenvalues --- 0.42213 0.473091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D36 1 0.21822 0.21822 0.21512 0.21512 0.21512 D19 D16 D37 D12 D38 1 0.21512 0.21202 0.21202 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00301 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 0.00004 0.01609 4 R4 -0.05318 -0.00301 0.00003 0.01784 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58293 0.00000 0.00000 0.04006 7 R7 -0.00410 0.00000 0.00000 0.04075 8 R8 -0.00301 0.00000 0.00000 0.05262 9 R9 -0.05318 0.00301 0.00000 0.05352 10 R10 -0.00301 0.00000 0.00008 0.05880 11 R11 -0.00410 0.00000 0.00000 0.06271 12 R12 0.05318 -0.00301 0.00000 0.06421 13 R13 0.00000 0.00000 -0.00021 0.06444 14 R14 0.00301 0.00000 0.00000 0.06595 15 R15 0.00410 0.00000 0.00000 0.06742 16 R16 -0.58293 0.00000 -0.00009 0.07483 17 A1 -0.04460 -0.01085 0.00000 0.07848 18 A2 -0.01464 0.00937 0.00000 0.08182 19 A3 -0.02094 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08680 21 A5 -0.00677 0.00444 0.00005 0.09156 22 A6 0.00677 -0.00444 0.00000 0.09825 23 A7 -0.10993 -0.00877 0.00006 0.10204 24 A8 0.04460 0.01085 0.00000 0.14946 25 A9 0.01464 -0.00937 0.00000 0.14969 26 A10 -0.04304 -0.01011 0.00000 0.15908 27 A11 -0.00034 0.01357 0.00000 0.19250 28 A12 0.02094 0.00119 0.00012 0.21522 29 A13 -0.10993 0.00877 0.00000 0.34436 30 A14 -0.00034 -0.01357 0.00000 0.34436 31 A15 -0.04304 0.01011 0.00000 0.34436 32 A16 0.01464 0.00937 0.00000 0.34441 33 A17 0.04460 -0.01085 0.00000 0.34441 34 A18 0.02094 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00009 0.34455 36 A20 0.00677 0.00444 0.00000 0.34598 37 A21 -0.00677 -0.00444 0.00016 0.35256 38 A22 -0.01464 -0.00937 0.00000 0.38576 39 A23 -0.04460 0.01085 0.00073 0.39528 40 A24 -0.02094 0.00119 0.00000 0.40602 41 A25 0.10993 0.00877 0.00000 0.42213 42 A26 0.04304 0.01011 0.00019 0.47309 43 A27 0.00034 -0.01357 0.000001000.00000 44 A28 0.10993 -0.00877 0.000001000.00000 45 A29 0.00034 0.01357 0.000001000.00000 46 A30 0.04304 -0.01011 0.000001000.00000 47 D1 0.16513 -0.08365 0.000001000.00000 48 D2 0.16375 -0.08274 0.000001000.00000 49 D3 -0.00578 -0.08944 0.000001000.00000 50 D4 -0.00715 -0.08854 0.000001000.00000 51 D5 0.05551 -0.09723 0.000001000.00000 52 D6 0.16513 -0.08365 0.000001000.00000 53 D7 -0.00578 -0.08944 0.000001000.00000 54 D8 0.05413 -0.09633 0.000001000.00000 55 D9 0.16375 -0.08274 0.000001000.00000 56 D10 -0.00715 -0.08854 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00324 0.21093 0.000001000.00000 59 D13 0.01298 0.20783 0.000001000.00000 60 D14 -0.01298 0.20783 0.000001000.00000 61 D15 -0.01621 0.21512 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 0.00324 0.21093 0.000001000.00000 64 D18 0.00000 0.21822 0.000001000.00000 65 D19 0.01621 0.21512 0.000001000.00000 66 D20 -0.05551 -0.09723 0.000001000.00000 67 D21 -0.05413 -0.09633 0.000001000.00000 68 D22 0.00578 -0.08944 0.000001000.00000 69 D23 0.00715 -0.08854 0.000001000.00000 70 D24 -0.16513 -0.08365 0.000001000.00000 71 D25 -0.16375 -0.08274 0.000001000.00000 72 D26 0.00578 -0.08944 0.000001000.00000 73 D27 -0.16513 -0.08365 0.000001000.00000 74 D28 0.00715 -0.08854 0.000001000.00000 75 D29 -0.16375 -0.08274 0.000001000.00000 76 D30 0.05551 -0.09723 0.000001000.00000 77 D31 0.05413 -0.09633 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00324 0.21093 0.000001000.00000 80 D34 0.01298 0.20783 0.000001000.00000 81 D35 -0.01298 0.20783 0.000001000.00000 82 D36 -0.01621 0.21512 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 0.00324 0.21093 0.000001000.00000 85 D39 0.00000 0.21822 0.000001000.00000 86 D40 0.01621 0.21512 0.000001000.00000 87 D41 -0.05551 -0.09723 0.000001000.00000 88 D42 -0.05413 -0.09633 0.000001000.00000 RFO step: Lambda0=5.831910387D-03 Lambda=-2.71771880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041672 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.27D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 0.00014 0.00000 0.00030 0.00023 2.61059 R2 2.02944 0.00003 0.00000 0.00002 0.00002 2.02945 R3 2.02916 0.00035 0.00000 0.00087 0.00142 2.03058 R4 2.61035 0.00014 0.00000 0.00029 0.00023 2.61059 R5 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R6 4.04334 -0.00001 0.00000 0.00086 0.00094 4.04427 R7 2.02944 0.00003 0.00000 0.00002 0.00002 2.02945 R8 2.02916 0.00035 0.00000 0.00087 0.00142 2.03058 R9 2.61035 0.00014 0.00000 0.00030 0.00023 2.61059 R10 2.02916 0.00035 0.00000 0.00087 0.00142 2.03058 R11 2.02944 0.00003 0.00000 0.00002 0.00002 2.02945 R12 2.61035 0.00014 0.00000 0.00029 0.00023 2.61059 R13 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R14 2.02916 0.00035 0.00000 0.00087 0.00142 2.03058 R15 2.02944 0.00003 0.00000 0.00002 0.00002 2.02945 R16 4.04334 -0.00001 0.00000 0.00086 0.00094 4.04427 A1 2.08797 0.00001 0.00000 0.00013 0.00011 2.08808 A2 2.07507 -0.00005 0.00000 -0.00062 -0.00094 2.07413 A3 2.00067 0.00006 0.00000 0.00098 0.00146 2.00213 A4 2.12328 0.00011 0.00000 0.00062 0.00082 2.12410 A5 2.05015 -0.00005 0.00000 -0.00028 -0.00040 2.04975 A6 2.05015 -0.00005 0.00000 -0.00030 -0.00040 2.04975 A7 1.80453 -0.00002 0.00000 -0.00015 -0.00014 1.80439 A8 2.08797 0.00001 0.00000 0.00016 0.00011 2.08808 A9 2.07507 -0.00005 0.00000 -0.00065 -0.00094 2.07413 A10 1.76423 0.00000 0.00000 -0.00023 -0.00030 1.76393 A11 1.59565 -0.00003 0.00000 -0.00059 -0.00077 1.59488 A12 2.00067 0.00006 0.00000 0.00099 0.00146 2.00213 A13 1.80453 -0.00002 0.00000 -0.00012 -0.00014 1.80439 A14 1.59565 -0.00003 0.00000 -0.00063 -0.00077 1.59488 A15 1.76423 0.00000 0.00000 -0.00020 -0.00030 1.76393 A16 2.07507 -0.00005 0.00000 -0.00062 -0.00094 2.07413 A17 2.08797 0.00001 0.00000 0.00013 0.00011 2.08808 A18 2.00067 0.00006 0.00000 0.00098 0.00146 2.00213 A19 2.12328 0.00011 0.00000 0.00062 0.00082 2.12410 A20 2.05015 -0.00005 0.00000 -0.00028 -0.00040 2.04975 A21 2.05015 -0.00005 0.00000 -0.00030 -0.00040 2.04975 A22 2.07507 -0.00005 0.00000 -0.00065 -0.00094 2.07413 A23 2.08797 0.00001 0.00000 0.00016 0.00011 2.08808 A24 2.00067 0.00006 0.00000 0.00099 0.00146 2.00213 A25 1.80453 -0.00002 0.00000 -0.00012 -0.00014 1.80439 A26 1.76423 0.00000 0.00000 -0.00020 -0.00030 1.76393 A27 1.59565 -0.00003 0.00000 -0.00063 -0.00077 1.59488 A28 1.80453 -0.00002 0.00000 -0.00015 -0.00014 1.80439 A29 1.59565 -0.00003 0.00000 -0.00059 -0.00077 1.59488 A30 1.76423 0.00000 0.00000 -0.00023 -0.00030 1.76393 D1 3.07222 -0.00003 0.00000 -0.00049 -0.00058 3.07164 D2 0.30401 -0.00002 0.00000 -0.00053 -0.00055 0.30346 D3 -0.60188 0.00003 0.00000 0.00082 0.00116 -0.60072 D4 2.91310 0.00004 0.00000 0.00077 0.00118 2.91428 D5 -1.13018 0.00003 0.00000 -0.00009 0.00016 -1.13003 D6 -3.07222 0.00003 0.00000 0.00023 0.00058 -3.07164 D7 0.60188 -0.00003 0.00000 -0.00110 -0.00116 0.60072 D8 1.63802 0.00001 0.00000 -0.00004 0.00013 1.63815 D9 -0.30401 0.00002 0.00000 0.00027 0.00055 -0.30346 D10 -2.91310 -0.00004 0.00000 -0.00105 -0.00118 -2.91428 D11 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D12 2.09758 -0.00006 0.00000 -0.00053 -0.00123 2.09635 D13 -2.17068 -0.00001 0.00000 0.00031 0.00006 -2.17062 D14 2.17068 0.00001 0.00000 0.00034 -0.00006 2.17062 D15 -2.01493 -0.00005 0.00000 -0.00051 -0.00129 -2.01622 D16 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D17 -2.09758 0.00006 0.00000 0.00119 0.00123 -2.09635 D18 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D19 2.01493 0.00005 0.00000 0.00118 0.00129 2.01622 D20 1.13018 -0.00003 0.00000 -0.00021 -0.00016 1.13003 D21 -1.63802 -0.00001 0.00000 -0.00026 -0.00013 -1.63815 D22 -0.60188 0.00003 0.00000 0.00082 0.00116 -0.60072 D23 2.91310 0.00004 0.00000 0.00077 0.00118 2.91428 D24 3.07222 -0.00003 0.00000 -0.00049 -0.00058 3.07164 D25 0.30401 -0.00002 0.00000 -0.00053 -0.00055 0.30346 D26 0.60188 -0.00003 0.00000 -0.00110 -0.00116 0.60072 D27 -3.07222 0.00003 0.00000 0.00023 0.00058 -3.07164 D28 -2.91310 -0.00004 0.00000 -0.00105 -0.00118 -2.91428 D29 -0.30401 0.00002 0.00000 0.00027 0.00055 -0.30346 D30 1.13018 -0.00003 0.00000 -0.00021 -0.00016 1.13003 D31 -1.63802 -0.00001 0.00000 -0.00026 -0.00013 -1.63815 D32 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D33 -2.09758 0.00006 0.00000 0.00119 0.00123 -2.09635 D34 2.17068 0.00001 0.00000 0.00034 -0.00006 2.17062 D35 -2.17068 -0.00001 0.00000 0.00031 0.00006 -2.17062 D36 2.01493 0.00005 0.00000 0.00118 0.00129 2.01622 D37 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D38 2.09758 -0.00006 0.00000 -0.00053 -0.00123 2.09635 D39 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D40 -2.01493 -0.00005 0.00000 -0.00051 -0.00129 -2.01622 D41 -1.13018 0.00003 0.00000 -0.00009 0.00016 -1.13003 D42 1.63802 0.00001 0.00000 -0.00004 0.00013 1.63815 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-9.863608D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0738 1.0885 1.098 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1396 1.5481 3.362 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0738 1.098 1.0885 -DE/DX = 0.0004 ! ! R9 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0738 1.098 1.0885 -DE/DX = 0.0004 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3813 1.3335 1.5042 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0738 1.0885 1.098 -DE/DX = 0.0004 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1396 3.362 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.632 121.8701 112.9112 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.893 121.6516 113.0432 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6299 116.4778 106.6601 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 121.655 125.2867 125.2867 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4648 118.9815 115.7271 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 117.4648 115.7271 118.9815 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 103.3922 100.0 61.0378 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.632 112.9112 121.8701 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.893 113.0432 121.6516 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0831 111.4155 98.0317 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4239 112.9151 111.956 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6299 106.6601 116.4778 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 103.3922 100.0 61.0378 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4239 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0831 111.4155 98.0317 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.893 113.0432 121.6516 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.632 112.9112 121.8701 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6299 106.6601 116.4778 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 121.655 125.2867 125.2867 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4648 115.7271 118.9815 -DE/DX = -0.0001 ! ! A21 A(6,5,9) 117.4648 118.9815 115.7271 -DE/DX = -0.0001 ! ! A22 A(5,6,10) 118.893 121.6516 113.0432 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.632 121.8701 112.9112 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6299 116.4778 106.6601 -DE/DX = 0.0001 ! ! A25 A(2,1,6) 103.3922 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0831 98.0317 111.4155 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4239 111.956 112.9151 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3922 61.0378 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4239 111.956 112.9151 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0831 98.0317 111.4155 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.025 179.564 -122.9796 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4187 0.3843 57.8168 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4852 -0.714 -1.7805 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9085 -179.8938 179.016 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7548 -118.5281 -98.5416 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.025 122.9796 -179.564 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4852 1.7805 0.714 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8515 60.6754 80.6381 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4187 -57.8168 -0.3843 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9085 -179.016 179.8938 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1823 120.4014 115.0587 -DE/DX = -0.0001 ! ! D13 D(2,3,4,16) -124.3707 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3707 119.5895 122.0966 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.447 -120.009 -122.8446 -DE/DX = -0.0001 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1823 -120.4014 -115.0587 -DE/DX = 0.0001 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.447 120.009 122.8446 -DE/DX = 0.0001 ! ! D20 D(3,4,5,6) 64.7548 118.5281 98.5416 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8515 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4852 -1.7805 -0.714 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9085 179.016 -179.8938 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.025 -122.9796 179.564 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4187 57.8168 0.3843 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4852 0.714 1.7805 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.025 -179.564 122.9796 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9085 179.8938 -179.016 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4187 -0.3843 -57.8168 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7548 98.5416 118.5281 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8515 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1823 -115.0587 -120.4014 -DE/DX = 0.0001 ! ! D34 D(2,1,6,11) 124.3707 122.0966 119.5895 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3707 -122.0966 -119.5895 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.447 122.8446 120.009 -DE/DX = 0.0001 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1823 115.0587 120.4014 -DE/DX = -0.0001 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.447 -122.8446 -120.009 -DE/DX = -0.0001 ! ! D41 D(4,5,6,1) -64.7548 -98.5416 -118.5281 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8515 80.6381 60.6754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000959 -0.710616 -2.515066 2 6 0 -0.004782 -1.213264 -1.712613 3 6 0 -0.652711 -0.423978 -0.782390 4 6 0 0.893547 0.069640 0.611703 5 6 0 2.003900 -0.572024 0.098397 6 6 0 2.547217 -0.216997 -1.120973 7 1 0 1.526552 -1.367978 -3.182119 8 1 0 -0.039245 -2.279479 -1.569120 9 1 0 2.225825 -1.556391 0.473048 10 1 0 2.523574 0.814340 -1.418972 11 1 0 3.371193 -0.779106 -1.519005 12 1 0 0.938751 0.308410 -2.847835 13 1 0 -1.385139 -0.863283 -0.131319 14 1 0 -0.818146 0.612940 -1.007000 15 1 0 0.766677 1.118870 0.421863 16 1 0 0.459502 -0.274410 1.531794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381340 0.000000 3 C 2.412251 1.381340 0.000000 4 C 3.224442 2.802728 2.139642 0.000000 5 C 2.802728 2.779523 2.802728 1.381340 0.000000 6 C 2.139642 2.802728 3.224442 2.412251 1.381340 7 H 1.073933 2.127996 3.376244 4.106157 3.409280 8 H 2.106696 1.076380 2.106696 3.338331 3.141729 9 H 3.338331 3.141729 3.338331 2.106696 1.076380 10 H 2.417699 3.254226 3.468063 2.708359 2.120017 11 H 2.571933 3.409280 4.106157 3.376244 2.127996 12 H 1.073787 2.120017 2.708359 3.468063 3.254226 13 H 3.376244 2.127996 1.073933 2.571933 3.409280 14 H 2.708359 2.120017 1.073787 2.417699 3.254226 15 H 3.468063 3.254226 2.417699 1.073787 2.120017 16 H 4.106157 3.409280 2.571933 1.073933 2.127996 6 7 8 9 10 6 C 0.000000 7 H 2.571933 0.000000 8 H 3.338331 2.425761 0.000000 9 H 2.106696 3.726221 3.134302 0.000000 10 H 1.073787 2.977458 4.020237 3.047746 0.000000 11 H 1.073933 2.552532 3.726221 2.425761 1.807632 12 H 2.417699 1.807632 3.047746 4.020237 2.193007 13 H 4.106157 4.247357 2.425761 3.726221 4.444155 14 H 3.468063 3.762019 3.047746 4.020237 3.373037 15 H 2.708359 4.444155 4.020237 3.047746 2.562830 16 H 3.376244 4.955347 3.726221 2.425761 3.762019 11 12 13 14 15 11 H 0.000000 12 H 2.977458 0.000000 13 H 4.955347 3.762019 0.000000 14 H 4.444155 2.562830 1.807632 0.000000 15 H 3.762019 3.373037 2.977458 2.193007 0.000000 16 H 4.247357 4.444155 2.552532 2.977458 1.807632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.206126 1.069821 0.178441 2 6 0 0.000000 1.389762 -0.414011 3 6 0 -1.206126 1.069821 0.178441 4 6 0 -1.206126 -1.069821 0.178441 5 6 0 0.000000 -1.389762 -0.414011 6 6 0 1.206126 -1.069821 0.178441 7 1 0 2.123678 1.276266 -0.340027 8 1 0 0.000000 1.567151 -1.475673 9 1 0 0.000000 -1.567151 -1.475673 10 1 0 1.281415 -1.096504 1.249253 11 1 0 2.123678 -1.276266 -0.340027 12 1 0 1.281415 1.096504 1.249253 13 1 0 -2.123678 1.276266 -0.340027 14 1 0 -1.281415 1.096504 1.249253 15 1 0 -1.281415 -1.096504 1.249253 16 1 0 -2.123678 -1.276266 -0.340027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361514 3.7591904 2.3806833 ********************************************************************** 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 -- -11.16945 -11.16889 -11.16855 -11.16827 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09246 -1.03915 -0.94473 -0.87858 Alpha occ. eigenvalues -- -0.77595 -0.72518 -0.66470 -0.62737 -0.61216 Alpha occ. eigenvalues -- -0.56365 -0.54053 -0.52300 -0.50431 -0.48523 Alpha occ. eigenvalues -- -0.47672 -0.31358 -0.29212 Alpha virt. eigenvalues -- 0.14559 0.17081 0.26443 0.28754 0.30587 Alpha virt. eigenvalues -- 0.31835 0.34073 0.35705 0.37645 0.38702 Alpha virt. eigenvalues -- 0.38931 0.42538 0.43037 0.48100 0.53558 Alpha virt. eigenvalues -- 0.59322 0.63305 0.84099 0.87160 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98640 1.00478 1.01021 1.07043 Alpha virt. eigenvalues -- 1.08309 1.09491 1.13008 1.16175 1.18655 Alpha virt. eigenvalues -- 1.25693 1.25793 1.31762 1.32591 1.32662 Alpha virt. eigenvalues -- 1.36841 1.37315 1.37325 1.40837 1.41355 Alpha virt. eigenvalues -- 1.43901 1.46661 1.47424 1.61251 1.78559 Alpha virt. eigenvalues -- 1.84804 1.86688 1.97391 2.11081 2.63411 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342176 0.439316 -0.105996 -0.020029 -0.033026 0.081236 2 C 0.439316 5.281892 0.439316 -0.033026 -0.086076 -0.033026 3 C -0.105996 0.439316 5.342176 0.081236 -0.033026 -0.020029 4 C -0.020029 -0.033026 0.081236 5.342176 0.439316 -0.105996 5 C -0.033026 -0.086076 -0.033026 0.439316 5.281892 0.439316 6 C 0.081236 -0.033026 -0.020029 -0.105996 0.439316 5.342176 7 H 0.392440 -0.044230 0.003255 0.000120 0.000417 -0.009495 8 H -0.043451 0.407797 -0.043451 0.000474 -0.000295 0.000474 9 H 0.000474 -0.000295 0.000474 -0.043451 0.407797 -0.043451 10 H -0.016273 -0.000078 0.000333 0.000901 -0.054235 0.395201 11 H -0.009495 0.000417 0.000120 0.003255 -0.044230 0.392440 12 H 0.395201 -0.054235 0.000901 0.000333 -0.000078 -0.016273 13 H 0.003255 -0.044230 0.392440 -0.009495 0.000417 0.000120 14 H 0.000901 -0.054235 0.395201 -0.016273 -0.000078 0.000333 15 H 0.000333 -0.000078 -0.016273 0.395201 -0.054235 0.000901 16 H 0.000120 0.000417 -0.009495 0.392440 -0.044230 0.003255 7 8 9 10 11 12 1 C 0.392440 -0.043451 0.000474 -0.016273 -0.009495 0.395201 2 C -0.044230 0.407797 -0.000295 -0.000078 0.000417 -0.054235 3 C 0.003255 -0.043451 0.000474 0.000333 0.000120 0.000901 4 C 0.000120 0.000474 -0.043451 0.000901 0.003255 0.000333 5 C 0.000417 -0.000295 0.407797 -0.054235 -0.044230 -0.000078 6 C -0.009495 0.000474 -0.043451 0.395201 0.392440 -0.016273 7 H 0.468512 -0.002376 -0.000007 0.000227 -0.000082 -0.023562 8 H -0.002376 0.469640 0.000042 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000042 0.469640 0.002372 -0.002376 -0.000006 10 H 0.000227 -0.000006 0.002372 0.477327 -0.023562 -0.001571 11 H -0.000082 -0.000007 -0.002376 -0.023562 0.468512 0.000227 12 H -0.023562 0.002372 -0.000006 -0.001571 0.000227 0.477327 13 H -0.000059 -0.002376 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002372 0.001739 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002376 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003255 0.000901 0.000333 0.000120 2 C -0.044230 -0.054235 -0.000078 0.000417 3 C 0.392440 0.395201 -0.016273 -0.009495 4 C -0.009495 -0.016273 0.395201 0.392440 5 C 0.000417 -0.000078 -0.054235 -0.044230 6 C 0.000120 0.000333 0.000901 0.003255 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002376 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002376 10 H -0.000004 -0.000069 0.001739 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000069 -0.000004 13 H 0.468512 -0.023562 0.000227 -0.000082 14 H -0.023562 0.477327 -0.001571 0.000227 15 H 0.000227 -0.001571 0.477327 -0.023562 16 H -0.000082 0.000227 -0.023562 0.468512 Mulliken atomic charges: 1 1 C -0.427180 2 C -0.219645 3 C -0.427180 4 C -0.427180 5 C -0.219645 6 C -0.427180 7 H 0.214873 8 H 0.208804 9 H 0.208804 10 H 0.217728 11 H 0.214873 12 H 0.217728 13 H 0.214873 14 H 0.217728 15 H 0.217728 16 H 0.214873 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005421 2 C -0.010842 3 C 0.005421 4 C 0.005421 5 C -0.010842 6 C 0.005421 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1597 Tot= 0.1597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7162 YY= -44.8144 ZZ= -36.1416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1745 YY= -5.9237 ZZ= 2.7491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4104 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2399 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7207 YYYY= -435.0832 ZZZZ= -89.1213 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4405 XXZZ= -68.2079 YYZZ= -75.9716 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288539815225D+02 E-N=-9.960568117325D+02 KE= 2.312177107744D+02 Symmetry A1 KE= 7.439167045190D+01 Symmetry A2 KE= 3.974765180505D+01 Symmetry B1 KE= 4.104738366322D+01 Symmetry B2 KE= 7.603100485424D+01 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G*\C6H10\SCAN-USER-1\08-Nov-2011\0\\# opt=qst2 freq hf/3-21g* geom=connectivity\\Title Card Required\\0,1\C, 1.0009592689,-0.7106156695,-2.5150659469\C,-0.0047820358,-1.2132637003 ,-1.7126134531\C,-0.6527114537,-0.423978032,-0.7823897045\C,0.89354664 54,0.0696404515,0.6117034637\C,2.0038998673,-0.5720237189,0.0983970889 \C,2.547217368,-0.2169971861,-1.1209727787\H,1.5265518158,-1.367978418 6,-3.1821185233\H,-0.0392449636,-2.2794789314,-1.5691203561\H,2.225825 0776,-1.5563910851,0.4730475535\H,2.5235743246,0.8143398079,-1.4189715 353\H,3.3711934448,-0.7791057046,-1.519005299\H,0.9387510601,0.3084100 043,-2.847834729\H,-1.3851392881,-0.8632828659,-0.1313189102\H,-0.8181 46321,0.6129403488,-1.0070000871\H,0.7666769435,1.1188701524,0.4218631 065\H,0.4595023409,-0.2744101519,1.5317943141\\Version=EM64L-G09RevB.0 1\State=1-A1\HF=-231.6028012\RMSD=4.981e-09\RMSF=1.675e-04\Dipole=-0.0 055486,0.0606939,-0.0153362\Quadrupole=-1.1749526,1.7051937,-0.5302411 ,-1.1007854,-3.1918484,-0.9422355\PG=C02V [SGV(C2H2),X(C4H8)]\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 8 11:03:46 2011. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.0009592689,-0.7106156695,-2.5150659469 C,0,-0.0047820358,-1.2132637003,-1.7126134531 C,0,-0.6527114537,-0.423978032,-0.7823897045 C,0,0.8935466454,0.0696404515,0.6117034637 C,0,2.0038998673,-0.5720237189,0.0983970889 C,0,2.547217368,-0.2169971861,-1.1209727787 H,0,1.5265518158,-1.3679784186,-3.1821185233 H,0,-0.0392449636,-2.2794789314,-1.5691203561 H,0,2.2258250776,-1.5563910851,0.4730475535 H,0,2.5235743246,0.8143398079,-1.4189715353 H,0,3.3711934448,-0.7791057046,-1.519005299 H,0,0.9387510601,0.3084100043,-2.847834729 H,0,-1.3851392881,-0.8632828659,-0.1313189102 H,0,-0.818146321,0.6129403488,-1.0070000871 H,0,0.7666769435,1.1188701524,0.4218631065 H,0,0.4595023409,-0.2744101519,1.5317943141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0738 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0738 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0738 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.632 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.893 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6299 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.655 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4648 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4648 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3922 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.632 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.893 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0831 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4239 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6299 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3922 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4239 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0831 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.893 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.632 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6299 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.655 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4648 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4648 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.893 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.632 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6299 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3922 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0831 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4239 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3922 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4239 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0831 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.025 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4187 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4852 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9085 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7548 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.025 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4852 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8515 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4187 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9085 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1823 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3707 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3707 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.447 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1823 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.447 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7548 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8515 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4852 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9085 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.025 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4187 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4852 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.025 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9085 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4187 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7548 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8515 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1823 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3707 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3707 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.447 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1823 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.447 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7548 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8515 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 1.000959 -0.710616 -2.515066 2 6 0 -0.004782 -1.213264 -1.712613 3 6 0 -0.652711 -0.423978 -0.782390 4 6 0 0.893547 0.069640 0.611703 5 6 0 2.003900 -0.572024 0.098397 6 6 0 2.547217 -0.216997 -1.120973 7 1 0 1.526552 -1.367978 -3.182119 8 1 0 -0.039245 -2.279479 -1.569120 9 1 0 2.225825 -1.556391 0.473048 10 1 0 2.523574 0.814340 -1.418972 11 1 0 3.371193 -0.779106 -1.519005 12 1 0 0.938751 0.308410 -2.847835 13 1 0 -1.385139 -0.863283 -0.131319 14 1 0 -0.818146 0.612940 -1.007000 15 1 0 0.766677 1.118870 0.421863 16 1 0 0.459502 -0.274410 1.531794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381340 0.000000 3 C 2.412251 1.381340 0.000000 4 C 3.224442 2.802728 2.139642 0.000000 5 C 2.802728 2.779523 2.802728 1.381340 0.000000 6 C 2.139642 2.802728 3.224442 2.412251 1.381340 7 H 1.073933 2.127996 3.376244 4.106157 3.409280 8 H 2.106696 1.076380 2.106696 3.338331 3.141729 9 H 3.338331 3.141729 3.338331 2.106696 1.076380 10 H 2.417699 3.254226 3.468063 2.708359 2.120017 11 H 2.571933 3.409280 4.106157 3.376244 2.127996 12 H 1.073787 2.120017 2.708359 3.468063 3.254226 13 H 3.376244 2.127996 1.073933 2.571933 3.409280 14 H 2.708359 2.120017 1.073787 2.417699 3.254226 15 H 3.468063 3.254226 2.417699 1.073787 2.120017 16 H 4.106157 3.409280 2.571933 1.073933 2.127996 6 7 8 9 10 6 C 0.000000 7 H 2.571933 0.000000 8 H 3.338331 2.425761 0.000000 9 H 2.106696 3.726221 3.134302 0.000000 10 H 1.073787 2.977458 4.020237 3.047746 0.000000 11 H 1.073933 2.552532 3.726221 2.425761 1.807632 12 H 2.417699 1.807632 3.047746 4.020237 2.193007 13 H 4.106157 4.247357 2.425761 3.726221 4.444155 14 H 3.468063 3.762019 3.047746 4.020237 3.373037 15 H 2.708359 4.444155 4.020237 3.047746 2.562830 16 H 3.376244 4.955347 3.726221 2.425761 3.762019 11 12 13 14 15 11 H 0.000000 12 H 2.977458 0.000000 13 H 4.955347 3.762019 0.000000 14 H 4.444155 2.562830 1.807632 0.000000 15 H 3.762019 3.373037 2.977458 2.193007 0.000000 16 H 4.247357 4.444155 2.552532 2.977458 1.807632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.206126 1.069821 0.178441 2 6 0 0.000000 1.389762 -0.414011 3 6 0 -1.206126 1.069821 0.178441 4 6 0 -1.206126 -1.069821 0.178441 5 6 0 0.000000 -1.389762 -0.414011 6 6 0 1.206126 -1.069821 0.178441 7 1 0 2.123678 1.276266 -0.340027 8 1 0 0.000000 1.567151 -1.475673 9 1 0 0.000000 -1.567151 -1.475673 10 1 0 1.281415 -1.096504 1.249253 11 1 0 2.123678 -1.276266 -0.340027 12 1 0 1.281415 1.096504 1.249253 13 1 0 -2.123678 1.276266 -0.340027 14 1 0 -1.281415 1.096504 1.249253 15 1 0 -1.281415 -1.096504 1.249253 16 1 0 -2.123678 -1.276266 -0.340027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361514 3.7591904 2.3806833 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 131072 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 228.8539815225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.602801186 A.U. after 1 cycles Convg = 0.1021D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652847. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.19D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.63D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.54D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.03D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4653183. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.27D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.61D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.67D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.32D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.16945 -11.16889 -11.16855 -11.16827 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09246 -1.03915 -0.94473 -0.87858 Alpha occ. eigenvalues -- -0.77595 -0.72518 -0.66470 -0.62737 -0.61216 Alpha occ. eigenvalues -- -0.56365 -0.54053 -0.52300 -0.50431 -0.48523 Alpha occ. eigenvalues -- -0.47672 -0.31358 -0.29212 Alpha virt. eigenvalues -- 0.14559 0.17081 0.26443 0.28754 0.30587 Alpha virt. eigenvalues -- 0.31835 0.34073 0.35705 0.37645 0.38702 Alpha virt. eigenvalues -- 0.38931 0.42538 0.43037 0.48100 0.53558 Alpha virt. eigenvalues -- 0.59322 0.63305 0.84099 0.87160 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98640 1.00478 1.01021 1.07043 Alpha virt. eigenvalues -- 1.08309 1.09491 1.13008 1.16175 1.18655 Alpha virt. eigenvalues -- 1.25693 1.25793 1.31762 1.32591 1.32662 Alpha virt. eigenvalues -- 1.36841 1.37315 1.37325 1.40837 1.41355 Alpha virt. eigenvalues -- 1.43901 1.46661 1.47424 1.61251 1.78559 Alpha virt. eigenvalues -- 1.84804 1.86688 1.97391 2.11081 2.63411 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342176 0.439316 -0.105996 -0.020029 -0.033026 0.081236 2 C 0.439316 5.281893 0.439316 -0.033026 -0.086076 -0.033026 3 C -0.105996 0.439316 5.342176 0.081236 -0.033026 -0.020029 4 C -0.020029 -0.033026 0.081236 5.342176 0.439316 -0.105996 5 C -0.033026 -0.086076 -0.033026 0.439316 5.281893 0.439316 6 C 0.081236 -0.033026 -0.020029 -0.105996 0.439316 5.342176 7 H 0.392440 -0.044230 0.003255 0.000120 0.000417 -0.009495 8 H -0.043451 0.407797 -0.043451 0.000474 -0.000295 0.000474 9 H 0.000474 -0.000295 0.000474 -0.043451 0.407797 -0.043451 10 H -0.016273 -0.000078 0.000333 0.000901 -0.054235 0.395201 11 H -0.009495 0.000417 0.000120 0.003255 -0.044230 0.392440 12 H 0.395201 -0.054235 0.000901 0.000333 -0.000078 -0.016273 13 H 0.003255 -0.044230 0.392440 -0.009495 0.000417 0.000120 14 H 0.000901 -0.054235 0.395201 -0.016273 -0.000078 0.000333 15 H 0.000333 -0.000078 -0.016273 0.395201 -0.054235 0.000901 16 H 0.000120 0.000417 -0.009495 0.392440 -0.044230 0.003255 7 8 9 10 11 12 1 C 0.392440 -0.043451 0.000474 -0.016273 -0.009495 0.395201 2 C -0.044230 0.407797 -0.000295 -0.000078 0.000417 -0.054235 3 C 0.003255 -0.043451 0.000474 0.000333 0.000120 0.000901 4 C 0.000120 0.000474 -0.043451 0.000901 0.003255 0.000333 5 C 0.000417 -0.000295 0.407797 -0.054235 -0.044230 -0.000078 6 C -0.009495 0.000474 -0.043451 0.395201 0.392440 -0.016273 7 H 0.468512 -0.002376 -0.000007 0.000227 -0.000082 -0.023562 8 H -0.002376 0.469640 0.000042 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000042 0.469640 0.002372 -0.002376 -0.000006 10 H 0.000227 -0.000006 0.002372 0.477327 -0.023562 -0.001571 11 H -0.000082 -0.000007 -0.002376 -0.023562 0.468512 0.000227 12 H -0.023562 0.002372 -0.000006 -0.001571 0.000227 0.477327 13 H -0.000059 -0.002376 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002372 0.001739 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002376 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003255 0.000901 0.000333 0.000120 2 C -0.044230 -0.054235 -0.000078 0.000417 3 C 0.392440 0.395201 -0.016273 -0.009495 4 C -0.009495 -0.016273 0.395201 0.392440 5 C 0.000417 -0.000078 -0.054235 -0.044230 6 C 0.000120 0.000333 0.000901 0.003255 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002376 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002376 10 H -0.000004 -0.000069 0.001739 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000069 -0.000004 13 H 0.468512 -0.023562 0.000227 -0.000082 14 H -0.023562 0.477327 -0.001571 0.000227 15 H 0.000227 -0.001571 0.477327 -0.023562 16 H -0.000082 0.000227 -0.023562 0.468512 Mulliken atomic charges: 1 1 C -0.427180 2 C -0.219645 3 C -0.427180 4 C -0.427180 5 C -0.219645 6 C -0.427180 7 H 0.214873 8 H 0.208804 9 H 0.208804 10 H 0.217728 11 H 0.214873 12 H 0.217728 13 H 0.214873 14 H 0.217728 15 H 0.217728 16 H 0.214873 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005421 2 C -0.010842 3 C 0.005421 4 C 0.005421 5 C -0.010842 6 C 0.005421 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064446 2 C -0.168920 3 C 0.064446 4 C 0.064446 5 C -0.168920 6 C 0.064446 7 H 0.004789 8 H 0.022984 9 H 0.022984 10 H 0.003733 11 H 0.004789 12 H 0.003733 13 H 0.004789 14 H 0.003733 15 H 0.003733 16 H 0.004789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072968 2 C -0.145935 3 C 0.072968 4 C 0.072968 5 C -0.145935 6 C 0.072968 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): = 587.7114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1597 Tot= 0.1597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7162 YY= -44.8144 ZZ= -36.1416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1745 YY= -5.9237 ZZ= 2.7491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4104 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2399 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7207 YYYY= -435.0832 ZZZZ= -89.1213 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4405 XXZZ= -68.2079 YYZZ= -75.9716 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288539815225D+02 E-N=-9.960568117568D+02 KE= 2.312177107875D+02 Symmetry A1 KE= 7.439167046718D+01 Symmetry A2 KE= 3.974765179133D+01 Symmetry B1 KE= 4.104738366927D+01 Symmetry B2 KE= 7.603100485967D+01 Exact polarizability: 74.221 0.000 63.729 0.000 0.000 50.313 Approx polarizability: 74.127 0.000 59.544 0.000 0.000 47.574 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.6266 -17.3426 -12.3140 -7.0580 0.0006 0.0006 Low frequencies --- 0.0016 153.8565 381.8921 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -840.6266 153.8565 381.8921 Red. masses -- 8.4248 2.2217 5.3830 Frc consts -- 3.5076 0.0310 0.4625 IR Inten -- 1.6417 0.0000 0.0603 Raman Activ -- 27.0016 0.1921 41.8732 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 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 0.28 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 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 -0.28 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 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 -0.07 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 0.07 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.07 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.07 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 -- 395.2948 441.6999 458.7976 Red. masses -- 4.5467 2.1399 2.1514 Frc consts -- 0.4186 0.2460 0.2668 IR Inten -- 0.0000 12.3376 0.0032 Raman Activ -- 21.0688 18.1198 1.7369 Depolar (P) -- 0.7500 0.7500 0.1212 Depolar (U) -- 0.8571 0.8571 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.01 -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 -0.01 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.01 -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 -0.01 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 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 -0.07 -0.24 0.09 0.21 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 0.07 -0.24 -0.09 0.21 -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 -0.22 -0.04 -0.07 -0.24 -0.09 -0.21 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.07 -0.24 0.09 -0.21 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 -- 458.7990 493.5137 857.8211 Red. masses -- 1.7152 1.8120 1.4391 Frc consts -- 0.2127 0.2600 0.6239 IR Inten -- 2.6758 0.0423 0.1279 Raman Activ -- 0.7007 8.2383 5.1550 Depolar (P) -- 0.7500 0.1988 0.7298 Depolar (U) -- 0.8571 0.3316 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 0.05 -0.02 -0.04 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 0.02 -0.03 -0.08 0.05 -0.02 0.04 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.04 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 0.02 0.03 0.08 -0.05 -0.02 -0.04 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.32 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.32 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 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 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 -- 864.6224 871.8815 885.3783 Red. masses -- 1.2622 1.4592 1.0865 Frc consts -- 0.5560 0.6535 0.5018 IR Inten -- 14.9148 71.6918 8.4863 Raman Activ -- 1.0479 6.2373 0.7099 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 -0.04 -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 0.02 0.00 0.00 3 6 -0.03 0.04 0.04 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.04 -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 0.02 0.00 0.00 6 6 -0.03 0.04 -0.04 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.07 -0.27 0.05 0.01 -0.38 -0.04 -0.07 -0.38 -0.19 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.13 0.38 -0.03 -0.02 0.12 -0.02 0.17 -0.17 0.01 11 1 0.07 0.27 0.05 -0.01 -0.38 0.04 -0.07 0.38 -0.19 12 1 -0.13 -0.38 -0.03 0.02 0.12 0.02 0.17 0.17 0.01 13 1 0.07 0.27 -0.05 -0.01 -0.38 -0.04 -0.07 0.38 0.19 14 1 -0.13 0.38 0.03 -0.02 0.12 0.02 0.17 -0.17 -0.01 15 1 -0.13 -0.38 0.03 0.02 0.12 -0.02 0.17 0.17 -0.01 16 1 0.07 -0.27 -0.05 0.01 -0.38 0.04 -0.07 -0.38 0.19 13 14 15 A2 A2 A1 Frequencies -- 980.3555 1084.3770 1105.9086 Red. masses -- 1.2305 1.0420 1.8287 Frc consts -- 0.6968 0.7219 1.3178 IR Inten -- 0.0000 0.0000 2.6463 Raman Activ -- 0.7640 3.7806 7.1502 Depolar (P) -- 0.7500 0.7500 0.0462 Depolar (U) -- 0.8571 0.8571 0.0883 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 0.11 0.27 0.19 -0.15 0.24 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 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 0.24 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 -0.24 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 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 -0.24 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1118.3274 1131.0652 1160.5636 Red. masses -- 1.0767 1.9082 1.2519 Frc consts -- 0.7934 1.4383 0.9934 IR Inten -- 0.2043 26.9945 0.1499 Raman Activ -- 0.0001 0.1199 18.8716 Depolar (P) -- 0.7500 0.7500 0.3240 Depolar (U) -- 0.8571 0.8571 0.4894 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 -0.17 0.19 -0.15 0.32 -0.05 0.26 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.12 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.12 0.00 10 1 0.25 0.25 0.01 0.08 -0.18 -0.01 0.03 -0.25 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.26 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.18 0.01 0.03 0.25 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.26 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.18 0.01 -0.03 0.25 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.18 -0.01 -0.03 -0.25 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.26 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6684 1187.4122 1197.6781 Red. masses -- 1.2207 1.2251 1.2370 Frc consts -- 0.9722 1.0177 1.0454 IR Inten -- 31.6024 0.0003 0.0000 Raman Activ -- 2.9927 5.7164 7.0301 Depolar (P) -- 0.7500 0.1481 0.7500 Depolar (U) -- 0.8571 0.2581 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.05 -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 -0.05 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.05 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 0.05 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.04 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 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 -0.37 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.04 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.37 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.04 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.37 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.37 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.04 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1217.5724 1396.4271 1402.9164 Red. masses -- 1.2733 1.4481 2.0937 Frc consts -- 1.1122 1.6637 2.4279 IR Inten -- 19.9488 3.5191 2.0860 Raman Activ -- 3.1808 7.0522 2.6113 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 -0.01 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 0.01 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 -0.05 -0.14 -0.10 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.14 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 -0.14 0.10 -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 -0.14 -0.10 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.14 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.2909 1423.5986 1583.2400 Red. masses -- 1.8781 1.3455 1.3358 Frc consts -- 2.2227 1.6066 1.9728 IR Inten -- 0.1063 0.0000 10.4166 Raman Activ -- 10.0099 8.7863 0.0174 Depolar (P) -- 0.0503 0.7500 0.7500 Depolar (U) -- 0.0957 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 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 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 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 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 -- 1600.0096 1671.6335 1687.1728 Red. masses -- 1.1979 1.2696 1.5079 Frc consts -- 1.8069 2.0903 2.5289 IR Inten -- 0.0000 0.5796 0.0548 Raman Activ -- 9.3166 3.5518 23.3861 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 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 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 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 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 -- 1687.3344 1747.8037 3302.4450 Red. masses -- 1.2406 2.8618 1.0754 Frc consts -- 2.0810 5.1508 6.9100 IR Inten -- 8.4799 0.0000 1.8912 Raman Activ -- 10.5676 22.1308 21.5989 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 0.00 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 0.00 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 0.00 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 0.00 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.19 -0.04 0.12 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.10 -0.59 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.10 0.59 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.14 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.19 -0.04 -0.12 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.14 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.19 -0.04 0.12 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.14 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.14 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.19 -0.04 -0.12 34 35 36 A2 A1 B2 Frequencies -- 3305.7412 3307.3096 3311.4141 Red. masses -- 1.0587 1.0822 1.0708 Frc consts -- 6.8163 6.9741 6.9181 IR Inten -- 0.0000 26.9012 29.8617 Raman Activ -- 28.5430 80.2214 0.9872 Depolar (P) -- 0.7500 0.6835 0.7500 Depolar (U) -- 0.8571 0.8120 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 -0.03 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 0.03 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.27 -0.06 0.16 0.15 0.03 -0.09 -0.21 -0.04 0.12 8 1 0.00 0.00 0.00 0.00 -0.11 0.65 0.00 -0.06 0.33 9 1 0.00 0.00 0.00 0.00 0.11 0.65 0.00 -0.06 -0.33 10 1 0.02 0.00 0.38 0.00 0.00 0.05 0.02 0.00 0.36 11 1 0.27 -0.06 -0.16 0.15 -0.03 -0.09 0.21 -0.04 -0.12 12 1 -0.02 0.00 -0.38 0.00 0.00 0.05 -0.02 0.00 -0.36 13 1 -0.27 0.06 -0.16 -0.15 0.03 -0.09 0.21 -0.04 0.12 14 1 -0.02 0.00 0.38 0.00 0.00 0.05 0.02 0.00 -0.36 15 1 0.02 0.00 -0.38 0.00 0.00 0.05 -0.02 0.00 0.36 16 1 0.27 0.06 0.16 -0.15 -0.03 -0.09 -0.21 -0.04 -0.12 37 38 39 B1 A1 A2 Frequencies -- 3319.9365 3326.9924 3381.4325 Red. masses -- 1.0557 1.0640 1.1153 Frc consts -- 6.8557 6.9388 7.5138 IR Inten -- 32.1740 0.9316 0.0000 Raman Activ -- 0.6297 362.2038 22.0134 Depolar (P) -- 0.7500 0.0763 0.7500 Depolar (U) -- 0.8571 0.1417 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 -0.30 -0.06 0.18 0.27 0.06 -0.16 0.33 0.07 -0.18 8 1 0.00 0.00 0.00 0.00 0.04 -0.21 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.21 0.00 0.00 0.00 10 1 -0.02 0.00 -0.35 0.02 0.00 0.35 0.03 0.00 0.32 11 1 -0.30 0.06 0.18 0.27 -0.06 -0.16 -0.33 0.07 0.18 12 1 -0.02 0.00 -0.35 0.02 0.00 0.35 -0.03 0.00 -0.32 13 1 -0.30 0.06 -0.18 -0.27 0.06 -0.16 0.33 -0.07 0.18 14 1 -0.02 0.00 0.35 -0.02 0.00 0.35 -0.03 0.00 0.32 15 1 -0.02 0.00 0.35 -0.02 0.00 0.35 0.03 0.00 -0.32 16 1 -0.30 -0.06 -0.18 -0.27 -0.06 -0.16 -0.33 -0.07 -0.18 40 41 42 B2 B1 A1 Frequencies -- 3385.4898 3398.8497 3405.6931 Red. masses -- 1.1150 1.1140 1.1137 Frc consts -- 7.5294 7.5821 7.6110 IR Inten -- 1.2630 11.5732 40.6822 Raman Activ -- 36.3085 91.7675 94.8142 Depolar (P) -- 0.7500 0.7500 0.6365 Depolar (U) -- 0.8571 0.8571 0.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.00 -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 0.00 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.00 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 0.00 -0.04 -0.02 0.00 0.04 7 1 -0.32 -0.07 0.18 -0.30 -0.07 0.17 0.29 0.06 -0.16 8 1 0.00 -0.03 0.14 0.00 0.00 0.00 0.00 0.02 -0.12 9 1 0.00 -0.03 -0.14 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 -0.03 0.00 -0.31 0.03 0.00 0.35 -0.03 0.00 -0.35 11 1 0.32 -0.07 -0.18 -0.30 0.07 0.17 0.29 -0.06 -0.16 12 1 0.03 0.00 0.31 0.03 0.00 0.35 -0.03 0.00 -0.35 13 1 0.32 -0.07 0.18 -0.30 0.07 -0.17 -0.29 0.06 -0.16 14 1 -0.03 0.00 0.31 0.03 0.00 -0.35 0.03 0.00 -0.35 15 1 0.03 0.00 -0.31 0.03 0.00 -0.35 0.03 0.00 -0.35 16 1 -0.32 -0.07 -0.18 -0.30 -0.07 -0.17 -0.29 -0.06 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.85735 480.08773 758.07696 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) 0.21770 0.18041 0.11425 Rotational constants (GHZ): 4.53615 3.75919 2.38068 1 imaginary frequencies ignored. Zero-point vibrational energy 398788.4 (Joules/Mol) 95.31272 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.36 549.46 568.74 635.51 660.11 (Kelvin) 660.11 710.06 1234.21 1244.00 1254.44 1273.86 1410.51 1560.17 1591.15 1609.02 1627.35 1669.79 1672.82 1708.42 1723.19 1751.81 2009.14 2018.48 2039.16 2048.24 2277.93 2302.05 2405.10 2427.46 2427.69 2514.70 4751.48 4756.22 4758.47 4764.38 4776.64 4786.79 4865.12 4870.96 4890.18 4900.03 Zero-point correction= 0.151890 (Hartree/Particle) Thermal correction to Energy= 0.157525 Thermal correction to Enthalpy= 0.158469 Thermal correction to Gibbs Free Energy= 0.123692 Sum of electronic and zero-point Energies= -231.450911 Sum of electronic and thermal Energies= -231.445276 Sum of electronic and thermal Enthalpies= -231.444332 Sum of electronic and thermal Free Energies= -231.479109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.848 21.575 73.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.071 15.613 8.968 Vibration 1 0.619 1.898 2.624 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.341 0.770 Vibration 6 0.817 1.341 0.770 Vibration 7 0.849 1.264 0.675 Q Log10(Q) Ln(Q) Total Bot 0.127507D-56 -56.894467 -131.004351 Total V=0 0.933592D+13 12.970157 29.864891 Vib (Bot) 0.640529D-69 -69.193461 -159.323832 Vib (Bot) 1 0.131643D+01 0.119396 0.274920 Vib (Bot) 2 0.472820D+00 -0.325304 -0.749041 Vib (Bot) 3 0.452442D+00 -0.344437 -0.793095 Vib (Bot) 4 0.390847D+00 -0.407993 -0.939440 Vib (Bot) 5 0.371094D+00 -0.430516 -0.991299 Vib (Bot) 6 0.371093D+00 -0.430518 -0.991304 Vib (Bot) 7 0.334939D+00 -0.475035 -1.093808 Vib (V=0) 0.468989D+01 0.671163 1.545409 Vib (V=0) 1 0.190818D+01 0.280620 0.646151 Vib (V=0) 2 0.118816D+01 0.074873 0.172402 Vib (V=0) 3 0.117432D+01 0.069785 0.160687 Vib (V=0) 4 0.113463D+01 0.054856 0.126311 Vib (V=0) 5 0.112266D+01 0.050250 0.115705 Vib (V=0) 6 0.112266D+01 0.050250 0.115704 Vib (V=0) 7 0.110182D+01 0.042110 0.096961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681078D+05 4.833197 11.128848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171759 -0.000372942 -0.000136364 2 6 -0.000020568 0.000060418 -0.000029625 3 6 -0.000184729 -0.000311151 0.000237156 4 6 -0.000111361 -0.000287729 0.000303303 5 6 0.000008668 0.000069751 -0.000003266 6 6 0.000245127 -0.000349521 -0.000070216 7 1 0.000025655 -0.000058315 0.000025300 8 1 0.000014624 0.000024508 0.000009903 9 1 -0.000018149 0.000014046 -0.000019645 10 1 -0.000124122 0.000351597 -0.000051723 11 1 -0.000005523 -0.000068268 -0.000002810 12 1 -0.000063004 0.000371108 0.000003380 13 1 0.000016957 -0.000056807 0.000034414 14 1 0.000060002 0.000349787 -0.000125503 15 1 -0.000001115 0.000330276 -0.000180607 16 1 -0.000014221 -0.000066760 0.000006304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372942 RMS 0.000167460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354785 RMS 0.000088397 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00295 0.00917 0.01563 0.01655 Eigenvalues --- 0.01701 0.03082 0.03115 0.03761 0.03994 Eigenvalues --- 0.04920 0.05001 0.05484 0.05886 0.06445 Eigenvalues --- 0.06459 0.06627 0.06649 0.06913 0.07540 Eigenvalues --- 0.08524 0.08739 0.10152 0.13079 0.13195 Eigenvalues --- 0.14242 0.16305 0.22111 0.38595 0.38611 Eigenvalues --- 0.38962 0.39167 0.39358 0.39658 0.39795 Eigenvalues --- 0.39826 0.39908 0.40263 0.40317 0.48049 Eigenvalues --- 0.48532 0.57816 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R4 R9 1 -0.55524 0.55524 0.14991 -0.14991 -0.14991 R1 D23 D4 D28 D10 1 0.14991 0.11747 -0.11747 0.11747 -0.11747 Angle between quadratic step and forces= 51.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034677 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 9.76D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 0.00014 0.00000 0.00020 0.00020 2.61055 R2 2.02944 0.00003 0.00000 0.00000 0.00000 2.02944 R3 2.02916 0.00035 0.00000 0.00087 0.00087 2.03003 R4 2.61035 0.00014 0.00000 0.00020 0.00020 2.61055 R5 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R6 4.04334 -0.00001 0.00000 0.00064 0.00064 4.04398 R7 2.02944 0.00003 0.00000 0.00000 0.00000 2.02944 R8 2.02916 0.00035 0.00000 0.00087 0.00087 2.03003 R9 2.61035 0.00014 0.00000 0.00020 0.00020 2.61055 R10 2.02916 0.00035 0.00000 0.00087 0.00087 2.03003 R11 2.02944 0.00003 0.00000 0.00000 0.00000 2.02944 R12 2.61035 0.00014 0.00000 0.00020 0.00020 2.61055 R13 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R14 2.02916 0.00035 0.00000 0.00087 0.00087 2.03003 R15 2.02944 0.00003 0.00000 0.00000 0.00000 2.02944 R16 4.04334 -0.00001 0.00000 0.00064 0.00064 4.04398 A1 2.08797 0.00001 0.00000 0.00013 0.00013 2.08810 A2 2.07507 -0.00005 0.00000 -0.00069 -0.00069 2.07439 A3 2.00067 0.00006 0.00000 0.00098 0.00098 2.00165 A4 2.12328 0.00011 0.00000 0.00051 0.00051 2.12379 A5 2.05015 -0.00005 0.00000 -0.00025 -0.00025 2.04989 A6 2.05015 -0.00005 0.00000 -0.00025 -0.00025 2.04989 A7 1.80453 -0.00002 0.00000 -0.00012 -0.00012 1.80442 A8 2.08797 0.00001 0.00000 0.00013 0.00013 2.08810 A9 2.07507 -0.00005 0.00000 -0.00069 -0.00069 2.07439 A10 1.76423 0.00000 0.00000 -0.00017 -0.00017 1.76406 A11 1.59565 -0.00003 0.00000 -0.00052 -0.00052 1.59512 A12 2.00067 0.00006 0.00000 0.00098 0.00098 2.00165 A13 1.80453 -0.00002 0.00000 -0.00012 -0.00012 1.80442 A14 1.59565 -0.00003 0.00000 -0.00052 -0.00052 1.59512 A15 1.76423 0.00000 0.00000 -0.00017 -0.00017 1.76406 A16 2.07507 -0.00005 0.00000 -0.00069 -0.00069 2.07439 A17 2.08797 0.00001 0.00000 0.00013 0.00013 2.08810 A18 2.00067 0.00006 0.00000 0.00098 0.00098 2.00165 A19 2.12328 0.00011 0.00000 0.00051 0.00051 2.12379 A20 2.05015 -0.00005 0.00000 -0.00025 -0.00025 2.04989 A21 2.05015 -0.00005 0.00000 -0.00025 -0.00025 2.04989 A22 2.07507 -0.00005 0.00000 -0.00069 -0.00069 2.07439 A23 2.08797 0.00001 0.00000 0.00013 0.00013 2.08810 A24 2.00067 0.00006 0.00000 0.00098 0.00098 2.00165 A25 1.80453 -0.00002 0.00000 -0.00012 -0.00012 1.80442 A26 1.76423 0.00000 0.00000 -0.00017 -0.00017 1.76406 A27 1.59565 -0.00003 0.00000 -0.00052 -0.00052 1.59512 A28 1.80453 -0.00002 0.00000 -0.00012 -0.00012 1.80442 A29 1.59565 -0.00003 0.00000 -0.00052 -0.00052 1.59512 A30 1.76423 0.00000 0.00000 -0.00017 -0.00017 1.76406 D1 3.07222 -0.00003 0.00000 -0.00027 -0.00027 3.07194 D2 0.30401 -0.00002 0.00000 -0.00022 -0.00022 0.30379 D3 -0.60188 0.00003 0.00000 0.00088 0.00088 -0.60100 D4 2.91310 0.00004 0.00000 0.00093 0.00093 2.91404 D5 -1.13018 0.00003 0.00000 0.00004 0.00004 -1.13015 D6 -3.07222 0.00003 0.00000 0.00027 0.00027 -3.07194 D7 0.60188 -0.00003 0.00000 -0.00088 -0.00088 0.60100 D8 1.63802 0.00001 0.00000 -0.00001 -0.00001 1.63801 D9 -0.30401 0.00002 0.00000 0.00022 0.00022 -0.30379 D10 -2.91310 -0.00004 0.00000 -0.00093 -0.00093 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09758 -0.00006 0.00000 -0.00089 -0.00089 2.09669 D13 -2.17068 -0.00001 0.00000 -0.00002 -0.00002 -2.17070 D14 2.17068 0.00001 0.00000 0.00002 0.00002 2.17070 D15 -2.01493 -0.00005 0.00000 -0.00087 -0.00087 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09758 0.00006 0.00000 0.00089 0.00089 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01493 0.00005 0.00000 0.00087 0.00087 2.01580 D20 1.13018 -0.00003 0.00000 -0.00004 -0.00004 1.13015 D21 -1.63802 -0.00001 0.00000 0.00001 0.00001 -1.63801 D22 -0.60188 0.00003 0.00000 0.00088 0.00088 -0.60100 D23 2.91310 0.00004 0.00000 0.00093 0.00093 2.91404 D24 3.07222 -0.00003 0.00000 -0.00027 -0.00027 3.07194 D25 0.30401 -0.00002 0.00000 -0.00022 -0.00022 0.30379 D26 0.60188 -0.00003 0.00000 -0.00088 -0.00088 0.60100 D27 -3.07222 0.00003 0.00000 0.00027 0.00027 -3.07194 D28 -2.91310 -0.00004 0.00000 -0.00093 -0.00093 -2.91404 D29 -0.30401 0.00002 0.00000 0.00022 0.00022 -0.30379 D30 1.13018 -0.00003 0.00000 -0.00004 -0.00004 1.13015 D31 -1.63802 -0.00001 0.00000 0.00001 0.00001 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09758 0.00006 0.00000 0.00089 0.00089 -2.09669 D34 2.17068 0.00001 0.00000 0.00002 0.00002 2.17070 D35 -2.17068 -0.00001 0.00000 -0.00002 -0.00002 -2.17070 D36 2.01493 0.00005 0.00000 0.00087 0.00087 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09758 -0.00006 0.00000 -0.00089 -0.00089 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01493 -0.00005 0.00000 -0.00087 -0.00087 -2.01580 D41 -1.13018 0.00003 0.00000 0.00004 0.00004 -1.13015 D42 1.63802 0.00001 0.00000 -0.00001 -0.00001 1.63801 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.304073D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0738 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.3813 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0738 -DE/DX = 0.0004 ! ! R9 R(4,5) 1.3813 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0738 -DE/DX = 0.0004 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3813 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0738 -DE/DX = 0.0004 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1396 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.632 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.893 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6299 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 121.655 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4648 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 117.4648 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 103.3922 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.632 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.893 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0831 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4239 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6299 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 103.3922 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4239 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0831 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.893 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.632 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6299 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 121.655 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4648 -DE/DX = -0.0001 ! ! A21 A(6,5,9) 117.4648 -DE/DX = -0.0001 ! ! A22 A(5,6,10) 118.893 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.632 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6299 -DE/DX = 0.0001 ! ! A25 A(2,1,6) 103.3922 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0831 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4239 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3922 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4239 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0831 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.025 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4187 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4852 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9085 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7548 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.025 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4852 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8515 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4187 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9085 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1823 -DE/DX = -0.0001 ! ! D13 D(2,3,4,16) -124.3707 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3707 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.447 -DE/DX = -0.0001 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1823 -DE/DX = 0.0001 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.447 -DE/DX = 0.0001 ! ! D20 D(3,4,5,6) 64.7548 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8515 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4852 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9085 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.025 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4187 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4852 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.025 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9085 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4187 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7548 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8515 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1823 -DE/DX = 0.0001 ! ! D34 D(2,1,6,11) 124.3707 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3707 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.447 -DE/DX = 0.0001 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1823 -DE/DX = -0.0001 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.447 -DE/DX = -0.0001 ! ! D41 D(4,5,6,1) -64.7548 -DE/DX = 0.0 ! ! 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 8 11:03:50 2011.