Entering Link 1 = C:\G03W\l1.exe PID= 1416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Cope Rearrangement\Optimising transition states\Boat TS HF3 QST2d2 .chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95879 0.96912 2.33623 C -1.74059 0.48533 2.45537 C -0.82726 0.15749 1.29992 C -0.72348 -1.38312 1.4669 C -1.60179 -1.57508 2.67868 C -2.74327 -2.23027 2.68298 H -3.57406 1.17225 3.19197 H -1.34131 0.28127 3.43451 H -1.2472 -1.11579 3.58592 H -3.12927 -2.70189 1.79785 H -3.33841 -2.32593 3.57111 H -3.39114 1.18567 1.37651 H 0.14686 0.62827 1.38833 H -1.24478 0.44042 0.33955 H -1.08597 -1.91717 0.59507 H 0.30307 -1.69082 1.63968 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04115 -0.75574 0.20493 C -0.91946 -0.94771 1.41671 C -2.06094 -1.60289 1.42101 C -2.27645 1.59649 1.07426 C -1.05825 1.11271 1.1934 C -0.14493 0.78486 0.03795 H 0.98541 -1.06345 0.37771 H -0.56487 -0.48841 2.32395 H -0.65898 0.90864 2.17254 H -0.56245 1.06779 -0.92242 H 0.82919 1.25564 0.12636 H -0.40364 -1.2898 -0.6669 H -2.65608 -1.69856 2.30914 H -2.44694 -2.07452 0.53588 H -2.70881 1.81305 0.11454 H -2.89172 1.79963 1.93 Iteration 1 RMS(Cart)= 0.08478891 RMS(Int)= 0.21986756 Iteration 2 RMS(Cart)= 0.05232977 RMS(Int)= 0.15808425 Iteration 3 RMS(Cart)= 0.05585429 RMS(Int)= 0.10808365 Iteration 4 RMS(Cart)= 0.05793826 RMS(Int)= 0.06610072 Iteration 5 RMS(Cart)= 0.05008695 RMS(Int)= 0.03183399 Iteration 6 RMS(Cart)= 0.03651325 RMS(Int)= 0.01692915 Iteration 7 RMS(Cart)= 0.00063446 RMS(Int)= 0.01692524 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.01692524 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01692524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3892 1.5531 3.2253 estimate D2E/DX2 ! ! R7 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.3892 3.2253 1.5531 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4496 121.8669 112.7422 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4319 121.8224 112.8492 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5881 116.3104 107.7212 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7647 124.8062 124.8062 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6138 119.6772 115.5083 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6138 115.5083 119.6772 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1986 100.0 64.1384 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4496 112.7422 121.8669 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4319 112.8492 121.8224 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7883 111.1914 98.0661 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.0888 112.3108 108.8313 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5881 107.7212 116.3104 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1986 100.0 64.1384 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.0888 112.3108 108.8313 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7883 111.1914 98.0661 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4319 112.8492 121.8224 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4496 112.7422 121.8669 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5881 107.7212 116.3104 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7647 124.8062 124.8062 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6138 115.5083 119.6772 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6138 119.6772 115.5083 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4319 121.8224 112.8492 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4496 121.8669 112.7422 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5881 116.3104 107.7212 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1986 64.1384 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7883 98.0661 111.1914 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.0888 108.8313 112.3108 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1986 64.1384 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.0888 108.8313 112.3108 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7883 98.0661 111.1914 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3688 179.0909 -127.2046 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6708 0.1824 53.8461 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5273 -1.1177 -4.8758 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5124 179.9739 176.1749 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.1814 -114.6366 -95.8521 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3688 127.2046 -179.0909 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.5273 4.8758 1.1177 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7789 64.3127 83.0563 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6708 -53.8461 -0.1824 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5124 -176.1749 -179.9739 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5549 119.9048 116.9875 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5425 -119.2999 -121.5923 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5425 119.2999 121.5923 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.9026 -120.7953 -121.4202 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5549 -119.9048 -116.9875 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.9026 120.7953 121.4202 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1814 114.6366 95.8521 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7789 -64.3127 -83.0563 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5273 -4.8758 -1.1177 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5124 176.1749 179.9739 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3688 -127.2046 179.0909 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6708 53.8461 0.1824 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.5273 1.1177 4.8758 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.3688 -179.0909 127.2046 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5124 -179.9739 -176.1749 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6708 -0.1824 -53.8461 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1814 95.8521 114.6366 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7789 -83.0563 -64.3127 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5549 -116.9875 -119.9048 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5425 121.5923 119.2999 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5425 -121.5923 -119.2999 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.9026 121.4202 120.7953 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5549 116.9875 119.9048 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.9026 -121.4202 -120.7953 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.1814 -95.8521 -114.6366 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7789 83.0563 64.3127 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 -3.064816 0.544179 2.369919 2 6 0 -1.655983 0.450005 2.408820 3 6 0 -0.808848 0.578652 1.285876 4 6 0 -0.649202 -1.791344 1.542740 5 6 0 -1.521961 -1.539605 2.624458 6 6 0 -2.905171 -1.825817 2.626783 7 1 0 -3.616198 0.860931 3.242182 8 1 0 -1.195202 0.249735 3.361369 9 1 0 -1.105528 -1.081500 3.505651 10 1 0 -3.345791 -2.321687 1.774889 11 1 0 -3.422171 -2.019466 3.554365 12 1 0 -3.554996 0.784046 1.438283 13 1 0 0.208540 0.919377 1.404311 14 1 0 -1.235926 0.819484 0.323919 15 1 0 -1.026720 -2.286249 0.660524 16 1 0 0.402566 -1.961020 1.716494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412513 0.000000 3 C 2.503144 1.412513 0.000000 4 C 3.460358 2.605254 2.389215 0.000000 5 C 2.605254 2.005744 2.605254 1.412513 0.000000 6 C 2.389215 2.605254 3.460358 2.503144 1.412513 7 H 1.079443 2.169284 3.433370 4.327323 3.244993 8 H 2.136617 1.076930 2.136617 2.787746 1.962536 9 H 2.787746 1.962536 2.787746 2.136617 1.076930 10 H 2.940441 3.307506 3.884222 2.758033 2.158652 11 H 2.846558 3.244993 4.327323 3.433370 2.169284 12 H 1.079702 2.158652 2.758033 3.884222 3.307506 13 H 3.433370 2.169284 1.079443 2.846558 3.244993 14 H 2.758033 2.158652 1.079702 2.940441 3.307506 15 H 3.884222 3.307506 2.940441 1.079702 2.158652 16 H 4.327323 3.244993 2.846558 1.079443 2.169284 6 7 8 9 10 6 C 0.000000 7 H 2.846558 0.000000 8 H 2.787746 2.499798 0.000000 9 H 2.136617 3.185265 1.342030 0.000000 10 H 1.079702 3.514986 3.708661 3.090692 0.000000 11 H 1.079443 2.903755 3.185265 2.499798 1.806573 12 H 2.940441 1.806573 3.090692 3.708661 3.130918 13 H 4.327323 4.243796 2.499798 3.185265 4.824427 14 H 3.884222 3.766122 3.090692 3.708661 4.052629 15 H 2.758033 4.824427 3.708661 3.090692 2.573160 16 H 3.433370 5.142139 3.185265 2.499798 3.766122 11 12 13 14 15 11 H 0.000000 12 H 3.514986 0.000000 13 H 5.142139 3.766122 0.000000 14 H 4.824427 2.573160 1.806573 0.000000 15 H 3.766122 4.052629 3.514986 3.130918 0.000000 16 H 4.243796 4.824427 2.903755 3.514986 1.806573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251572 -1.194607 -0.197792 2 6 0 0.000000 -1.002872 0.428305 3 6 0 -1.251572 -1.194607 -0.197792 4 6 0 -1.251572 1.194607 -0.197792 5 6 0 0.000000 1.002872 0.428305 6 6 0 1.251572 1.194607 -0.197792 7 1 0 2.121898 -1.451877 0.386625 8 1 0 0.000000 -0.671015 1.452829 9 1 0 0.000000 0.671015 1.452829 10 1 0 1.286580 1.565459 -1.211202 11 1 0 2.121898 1.451877 0.386625 12 1 0 1.286580 -1.565459 -1.211202 13 1 0 -2.121898 -1.451877 0.386625 14 1 0 -1.286580 -1.565459 -1.211202 15 1 0 -1.286580 1.565459 -1.211202 16 1 0 -2.121898 1.451877 0.386625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171847 3.9184989 2.3845899 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5805984641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.442979299 A.U. after 11 cycles Convg = 0.3764D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** 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) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17338 -11.17233 -11.17149 -11.17107 -11.17057 Alpha occ. eigenvalues -- -11.17030 -1.10977 -1.01756 -0.92858 -0.87976 Alpha occ. eigenvalues -- -0.81912 -0.71519 -0.66626 -0.61345 -0.60486 Alpha occ. eigenvalues -- -0.56936 -0.53888 -0.53812 -0.51159 -0.49309 Alpha occ. eigenvalues -- -0.45422 -0.27063 -0.24890 Alpha virt. eigenvalues -- 0.10731 0.11351 0.24325 0.29529 0.31165 Alpha virt. eigenvalues -- 0.31968 0.34947 0.35066 0.36366 0.36569 Alpha virt. eigenvalues -- 0.37151 0.39876 0.48484 0.50254 0.54408 Alpha virt. eigenvalues -- 0.57971 0.62468 0.82476 0.85914 0.95260 Alpha virt. eigenvalues -- 0.96751 0.98258 1.02405 1.02925 1.03732 Alpha virt. eigenvalues -- 1.04902 1.07004 1.10984 1.16316 1.23475 Alpha virt. eigenvalues -- 1.25118 1.25132 1.26116 1.31593 1.32220 Alpha virt. eigenvalues -- 1.36004 1.36207 1.36923 1.37627 1.38155 Alpha virt. eigenvalues -- 1.45311 1.45415 1.60294 1.62381 1.77647 Alpha virt. eigenvalues -- 1.78664 1.79189 2.06659 2.13639 2.38524 Alpha virt. eigenvalues -- 3.02282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268670 0.469832 -0.075119 -0.004837 -0.061406 0.032038 2 C 0.469832 5.846149 0.469832 -0.061406 -0.501570 -0.061406 3 C -0.075119 0.469832 5.268670 0.032038 -0.061406 -0.004837 4 C -0.004837 -0.061406 0.032038 5.268670 0.469832 -0.075119 5 C -0.061406 -0.501570 -0.061406 0.469832 5.846149 0.469832 6 C 0.032038 -0.061406 -0.004837 -0.075119 0.469832 5.268670 7 H 0.391524 -0.048746 0.002047 -0.000019 0.000563 -0.001850 8 H -0.044252 0.419868 -0.044252 0.001589 -0.038549 0.001589 9 H 0.001589 -0.038549 0.001589 -0.044252 0.419868 -0.044252 10 H -0.001028 0.001205 0.000146 0.000210 -0.052642 0.395345 11 H -0.001850 0.000563 -0.000019 0.002047 -0.048746 0.391524 12 H 0.395345 -0.052642 0.000210 0.000146 0.001205 -0.001028 13 H 0.002047 -0.048746 0.391524 -0.001850 0.000563 -0.000019 14 H 0.000210 -0.052642 0.395345 -0.001028 0.001205 0.000146 15 H 0.000146 0.001205 -0.001028 0.395345 -0.052642 0.000210 16 H -0.000019 0.000563 -0.001850 0.391524 -0.048746 0.002047 7 8 9 10 11 12 1 C 0.391524 -0.044252 0.001589 -0.001028 -0.001850 0.395345 2 C -0.048746 0.419868 -0.038549 0.001205 0.000563 -0.052642 3 C 0.002047 -0.044252 0.001589 0.000146 -0.000019 0.000210 4 C -0.000019 0.001589 -0.044252 0.000210 0.002047 0.000146 5 C 0.000563 -0.038549 0.419868 -0.052642 -0.048746 0.001205 6 C -0.001850 0.001589 -0.044252 0.395345 0.391524 -0.001028 7 H 0.468064 -0.001322 0.000112 0.000005 -0.000129 -0.025688 8 H -0.001322 0.481936 -0.020218 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020218 0.481936 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470239 -0.025688 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025688 0.468064 0.000005 12 H -0.025688 0.002058 -0.000068 -0.000146 0.000005 0.470239 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002047 0.000210 0.000146 -0.000019 2 C -0.048746 -0.052642 0.001205 0.000563 3 C 0.391524 0.395345 -0.001028 -0.001850 4 C -0.001850 -0.001028 0.395345 0.391524 5 C 0.000563 0.001205 -0.052642 -0.048746 6 C -0.000019 0.000146 0.000210 0.002047 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468064 -0.025688 0.000005 -0.000129 14 H -0.025688 0.470239 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470239 -0.025688 16 H -0.000129 0.000005 -0.025688 0.468064 Mulliken atomic charges: 1 1 C -0.372889 2 C -0.343510 3 C -0.372889 4 C -0.372889 5 C -0.343510 6 C -0.372889 7 H 0.215480 8 H 0.240729 9 H 0.240729 10 H 0.208800 11 H 0.215480 12 H 0.208800 13 H 0.215480 14 H 0.208800 15 H 0.208800 16 H 0.215480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051391 2 C -0.102782 3 C 0.051391 4 C 0.051391 5 C -0.102782 6 C 0.051391 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3218 Tot= 0.3218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8499 YY= -43.1659 ZZ= -36.6154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0271 YY= -4.2889 ZZ= 2.2617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1953 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9518 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6332 YYYY= -413.1921 ZZZZ= -91.1025 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5180 XXZZ= -71.5638 YYZZ= -74.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285805984641D+02 E-N=-9.951154488839D+02 KE= 2.310852577448D+02 Symmetry A1 KE= 7.417113266298D+01 Symmetry A2 KE= 3.956698786304D+01 Symmetry B1 KE= 4.085579803589D+01 Symmetry B2 KE= 7.649133918288D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043590490 0.010351118 -0.004895358 2 6 -0.023479377 0.157836495 -0.043842838 3 6 -0.031301365 0.009206686 0.031091840 4 6 -0.030248098 -0.006429464 0.032786515 5 6 -0.001716459 -0.165242166 -0.008826952 6 6 0.044643758 -0.005285031 -0.003200682 7 1 0.003667356 -0.015498497 0.002177911 8 1 -0.006903019 0.051677698 -0.012722255 9 1 0.000191981 -0.053650236 -0.001306611 10 1 0.003051093 0.007456668 -0.000853546 11 1 0.001548783 0.015952510 -0.001230809 12 1 0.004024593 -0.006995298 0.000712786 13 1 -0.000205471 -0.015557678 0.004038890 14 1 -0.001783360 -0.007084050 0.003503636 15 1 -0.002756860 0.007367916 0.001937304 16 1 -0.002324044 0.015893329 0.000630170 ------------------------------------------------------------------- Cartesian Forces: Max 0.165242166 RMS 0.038175298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092714026 RMS 0.031487864 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05611 0.01824 0.01923 0.01924 0.03319 Eigenvalues --- 0.03364 0.03886 0.04297 0.05203 0.05209 Eigenvalues --- 0.05217 0.05346 0.00752 0.06105 0.07398 Eigenvalues --- 0.07700 0.07753 0.08066 0.08206 0.08694 Eigenvalues --- 0.08727 0.10221 0.10329 0.12361 0.15989 Eigenvalues --- 0.15997 0.17491 0.21968 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36062 0.36062 Eigenvalues --- 0.36062 0.36368 0.36368 0.38856 0.41379 Eigenvalues --- 0.42741 0.436081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06613 0.00416 0.00345 -0.06613 0.00000 R6 R7 R8 R9 R10 1 0.57355 -0.00416 -0.00345 -0.06613 -0.00345 R11 R12 R13 R14 R15 1 -0.00416 0.06613 0.00000 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57355 -0.02828 -0.02762 -0.02609 0.00000 A5 A6 A7 A8 A9 1 -0.01313 0.01313 -0.11183 0.02828 0.02762 A10 A11 A12 A13 A14 1 -0.04190 -0.00832 0.02609 -0.11183 -0.00832 A15 A16 A17 A18 A19 1 -0.04190 0.02762 0.02828 0.02609 0.00000 A20 A21 A22 A23 A24 1 0.01313 -0.01313 -0.02762 -0.02828 -0.02609 A25 A26 A27 A28 A29 1 0.11183 0.04190 0.00832 0.11183 0.00832 A30 D1 D2 D3 D4 1 0.04190 0.16964 0.16952 -0.01324 -0.01337 D5 D6 D7 D8 D9 1 0.05647 0.16964 -0.01324 0.05634 0.16952 D10 D11 D12 D13 D14 1 -0.01337 0.00000 -0.00915 -0.00703 0.00703 D15 D16 D17 D18 D19 1 -0.00212 0.00000 0.00915 0.00000 0.00212 D20 D21 D22 D23 D24 1 -0.05647 -0.05634 0.01324 0.01337 -0.16964 D25 D26 D27 D28 D29 1 -0.16952 0.01324 -0.16964 0.01337 -0.16952 D30 D31 D32 D33 D34 1 0.05647 0.05634 0.00000 -0.00915 -0.00703 D35 D36 D37 D38 D39 1 0.00703 -0.00212 0.00000 0.00915 0.00000 D40 D41 D42 1 0.00212 -0.05647 -0.05634 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06613 0.06613 0.00000 0.05611 2 R2 0.00416 0.00416 0.00000 0.01824 3 R3 0.00345 0.00345 -0.02503 0.01923 4 R4 -0.06613 -0.06613 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57355 0.57355 -0.06440 0.03364 7 R7 -0.00416 -0.00416 0.00000 0.03886 8 R8 -0.00345 -0.00345 0.06556 0.04297 9 R9 -0.06613 -0.06613 0.00000 0.05203 10 R10 -0.00345 -0.00345 0.01080 0.05209 11 R11 -0.00416 -0.00416 0.00000 0.05217 12 R12 0.06613 0.06613 0.00000 0.05346 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00345 0.00345 0.00000 0.06105 15 R15 0.00416 0.00416 0.00000 0.07398 16 R16 -0.57355 -0.57355 -0.00274 0.07700 17 A1 -0.02828 -0.02828 0.00000 0.07753 18 A2 -0.02762 -0.02762 0.00000 0.08066 19 A3 -0.02609 -0.02609 -0.00545 0.08206 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.01313 -0.01313 0.00000 0.08727 22 A6 0.01313 0.01313 0.00000 0.10221 23 A7 -0.11183 -0.11183 -0.07534 0.10329 24 A8 0.02828 0.02828 0.00000 0.12361 25 A9 0.02762 0.02762 0.00000 0.15989 26 A10 -0.04190 -0.04190 0.00000 0.15997 27 A11 -0.00832 -0.00832 0.00000 0.17491 28 A12 0.02609 0.02609 0.04929 0.21968 29 A13 -0.11183 -0.11183 0.00000 0.36029 30 A14 -0.00832 -0.00832 -0.00097 0.36030 31 A15 -0.04190 -0.04190 -0.00350 0.36030 32 A16 0.02762 0.02762 -0.00167 0.36030 33 A17 0.02828 0.02828 0.00000 0.36059 34 A18 0.02609 0.02609 -0.00411 0.36062 35 A19 0.00000 0.00000 -0.00152 0.36062 36 A20 0.01313 0.01313 -0.00158 0.36062 37 A21 -0.01313 -0.01313 -0.01519 0.36368 38 A22 -0.02762 -0.02762 -0.00727 0.36368 39 A23 -0.02828 -0.02828 0.00000 0.38856 40 A24 -0.02609 -0.02609 0.00000 0.41379 41 A25 0.11183 0.11183 0.00000 0.42741 42 A26 0.04190 0.04190 -0.06449 0.43608 43 A27 0.00832 0.00832 0.000001000.00000 44 A28 0.11183 0.11183 0.000001000.00000 45 A29 0.00832 0.00832 0.000001000.00000 46 A30 0.04190 0.04190 0.000001000.00000 47 D1 0.16964 0.16964 0.000001000.00000 48 D2 0.16952 0.16952 0.000001000.00000 49 D3 -0.01324 -0.01324 0.000001000.00000 50 D4 -0.01337 -0.01337 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16964 0.16964 0.000001000.00000 53 D7 -0.01324 -0.01324 0.000001000.00000 54 D8 0.05634 0.05634 0.000001000.00000 55 D9 0.16952 0.16952 0.000001000.00000 56 D10 -0.01337 -0.01337 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00915 -0.00915 0.000001000.00000 59 D13 -0.00703 -0.00703 0.000001000.00000 60 D14 0.00703 0.00703 0.000001000.00000 61 D15 -0.00212 -0.00212 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00915 0.00915 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00212 0.00212 0.000001000.00000 66 D20 -0.05647 -0.05647 0.000001000.00000 67 D21 -0.05634 -0.05634 0.000001000.00000 68 D22 0.01324 0.01324 0.000001000.00000 69 D23 0.01337 0.01337 0.000001000.00000 70 D24 -0.16964 -0.16964 0.000001000.00000 71 D25 -0.16952 -0.16952 0.000001000.00000 72 D26 0.01324 0.01324 0.000001000.00000 73 D27 -0.16964 -0.16964 0.000001000.00000 74 D28 0.01337 0.01337 0.000001000.00000 75 D29 -0.16952 -0.16952 0.000001000.00000 76 D30 0.05647 0.05647 0.000001000.00000 77 D31 0.05634 0.05634 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00915 -0.00915 0.000001000.00000 80 D34 -0.00703 -0.00703 0.000001000.00000 81 D35 0.00703 0.00703 0.000001000.00000 82 D36 -0.00212 -0.00212 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00915 0.00915 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00212 0.00212 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05634 -0.05634 0.000001000.00000 RFO step: Lambda0=5.610666212D-02 Lambda=-1.06887552D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.05222039 RMS(Int)= 0.00114109 Iteration 2 RMS(Cart)= 0.00152166 RMS(Int)= 0.00023667 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00023666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 -0.06449 0.00000 -0.02145 -0.02249 2.64677 R2 2.03985 -0.00466 0.00000 -0.00183 -0.00183 2.03802 R3 2.04034 -0.00400 0.00000 -0.00157 -0.00157 2.03877 R4 2.66926 -0.06449 0.00000 -0.02396 -0.02249 2.64677 R5 2.03510 -0.02382 0.00000 -0.00967 -0.00967 2.02543 R6 4.51496 0.09271 0.00000 0.12916 0.10734 4.62230 R7 2.03985 -0.00466 0.00000 -0.00198 -0.00183 2.03802 R8 2.04034 -0.00400 0.00000 -0.00170 -0.00157 2.03877 R9 2.66926 -0.06449 0.00000 -0.02396 -0.02249 2.64677 R10 2.04034 -0.00400 0.00000 -0.00170 -0.00157 2.03877 R11 2.03985 -0.00466 0.00000 -0.00198 -0.00183 2.03802 R12 2.66926 -0.06449 0.00000 -0.02145 -0.02249 2.64677 R13 2.03510 -0.02382 0.00000 -0.00967 -0.00967 2.02543 R14 2.04034 -0.00400 0.00000 -0.00157 -0.00157 2.03877 R15 2.03985 -0.00466 0.00000 -0.00183 -0.00183 2.03802 R16 4.51496 0.09271 0.00000 0.10736 0.10734 4.62230 A1 2.10224 -0.00503 0.00000 -0.00448 -0.00510 2.09715 A2 2.08448 -0.00777 0.00000 -0.00683 -0.00605 2.07843 A3 1.98249 0.01069 0.00000 0.00583 0.00567 1.98816 A4 2.17755 0.04535 0.00000 0.02166 0.02217 2.19973 A5 2.05275 -0.02287 0.00000 -0.01131 -0.01162 2.04113 A6 2.05275 -0.02287 0.00000 -0.01081 -0.01162 2.04113 A7 1.43464 0.03920 0.00000 0.03717 0.04097 1.47561 A8 2.10224 -0.00503 0.00000 -0.00341 -0.00510 2.09715 A9 2.08448 -0.00777 0.00000 -0.00578 -0.00605 2.07843 A10 1.81145 0.01081 0.00000 0.00726 0.00910 1.82055 A11 1.92141 -0.04773 0.00000 -0.04074 -0.04038 1.88103 A12 1.98249 0.01069 0.00000 0.00682 0.00567 1.98816 A13 1.43464 0.03920 0.00000 0.03717 0.04097 1.47561 A14 1.92141 -0.04773 0.00000 -0.04074 -0.04038 1.88103 A15 1.81145 0.01081 0.00000 0.00726 0.00910 1.82055 A16 2.08448 -0.00777 0.00000 -0.00578 -0.00605 2.07843 A17 2.10224 -0.00503 0.00000 -0.00341 -0.00510 2.09715 A18 1.98249 0.01069 0.00000 0.00682 0.00567 1.98816 A19 2.17755 0.04535 0.00000 0.02166 0.02217 2.19973 A20 2.05275 -0.02287 0.00000 -0.01081 -0.01162 2.04113 A21 2.05275 -0.02287 0.00000 -0.01131 -0.01162 2.04113 A22 2.08448 -0.00777 0.00000 -0.00683 -0.00605 2.07843 A23 2.10224 -0.00503 0.00000 -0.00448 -0.00510 2.09715 A24 1.98249 0.01069 0.00000 0.00583 0.00567 1.98816 A25 1.43464 0.03920 0.00000 0.04142 0.04097 1.47561 A26 1.81145 0.01081 0.00000 0.00886 0.00910 1.82055 A27 1.92141 -0.04773 0.00000 -0.04042 -0.04038 1.88103 A28 1.43464 0.03920 0.00000 0.04142 0.04097 1.47561 A29 1.92141 -0.04773 0.00000 -0.04042 -0.04038 1.88103 A30 1.81145 0.01081 0.00000 0.00886 0.00910 1.82055 D1 -2.67679 -0.02905 0.00000 -0.03699 -0.04235 -2.71914 D2 0.48295 -0.00235 0.00000 -0.00592 -0.00606 0.47689 D3 -0.06156 -0.03045 0.00000 -0.04704 -0.05219 -0.11375 D4 3.09818 -0.00375 0.00000 -0.01596 -0.01590 3.08227 D5 -1.83576 0.06412 0.00000 0.07320 0.07632 -1.75944 D6 2.67679 0.02905 0.00000 0.04344 0.04235 2.71914 D7 0.06156 0.03045 0.00000 0.04654 0.05219 0.11375 D8 1.28769 0.03743 0.00000 0.04212 0.04003 1.32772 D9 -0.48295 0.00235 0.00000 0.01236 0.00606 -0.47689 D10 -3.09818 0.00375 0.00000 0.01546 0.01590 -3.08227 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06917 0.00306 0.00000 0.00479 0.00478 2.07395 D13 -2.08641 -0.00263 0.00000 -0.00395 -0.00391 -2.09032 D14 2.08641 0.00263 0.00000 0.00395 0.00391 2.09032 D15 -2.12760 0.00570 0.00000 0.00874 0.00869 -2.11891 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06917 -0.00306 0.00000 -0.00479 -0.00478 -2.07395 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12760 -0.00570 0.00000 -0.00874 -0.00869 2.11891 D20 1.83576 -0.06412 0.00000 -0.07320 -0.07632 1.75944 D21 -1.28769 -0.03743 0.00000 -0.04212 -0.04003 -1.32772 D22 -0.06156 -0.03045 0.00000 -0.04654 -0.05219 -0.11375 D23 3.09818 -0.00375 0.00000 -0.01546 -0.01590 3.08227 D24 -2.67679 -0.02905 0.00000 -0.04344 -0.04235 -2.71914 D25 0.48295 -0.00235 0.00000 -0.01236 -0.00606 0.47689 D26 0.06156 0.03045 0.00000 0.04704 0.05219 0.11375 D27 2.67679 0.02905 0.00000 0.03699 0.04235 2.71914 D28 -3.09818 0.00375 0.00000 0.01596 0.01590 -3.08227 D29 -0.48295 0.00235 0.00000 0.00592 0.00606 -0.47689 D30 1.83576 -0.06412 0.00000 -0.07105 -0.07632 1.75944 D31 -1.28769 -0.03743 0.00000 -0.03998 -0.04003 -1.32772 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06917 -0.00306 0.00000 -0.00514 -0.00478 -2.07395 D34 2.08641 0.00263 0.00000 0.00369 0.00391 2.09032 D35 -2.08641 -0.00263 0.00000 -0.00369 -0.00391 -2.09032 D36 2.12760 -0.00570 0.00000 -0.00882 -0.00869 2.11891 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06917 0.00306 0.00000 0.00514 0.00478 2.07395 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12760 0.00570 0.00000 0.00882 0.00869 -2.11891 D41 -1.83576 0.06412 0.00000 0.07105 0.07632 -1.75944 D42 1.28769 0.03743 0.00000 0.03998 0.04003 1.32772 Item Value Threshold Converged? Maximum Force 0.092714 0.000450 NO RMS Force 0.031488 0.000300 NO Maximum Displacement 0.271981 0.001800 NO RMS Displacement 0.052111 0.001200 NO Predicted change in Energy=-7.876925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062052 0.572862 2.368678 2 6 0 -1.662238 0.536190 2.398543 3 6 0 -0.812254 0.607241 1.287601 4 6 0 -0.648813 -1.819100 1.550572 5 6 0 -1.516588 -1.626049 2.632891 6 6 0 -2.898611 -1.853479 2.631650 7 1 0 -3.614142 0.898404 3.236047 8 1 0 -1.200377 0.393661 3.355176 9 1 0 -1.091489 -1.222821 3.530373 10 1 0 -3.354225 -2.309937 1.766765 11 1 0 -3.415078 -2.056775 3.556335 12 1 0 -3.561681 0.769822 1.432974 13 1 0 0.201537 0.956712 1.402529 14 1 0 -1.235542 0.805368 0.315213 15 1 0 -1.028087 -2.274391 0.649003 16 1 0 0.400601 -1.998467 1.722817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400612 0.000000 3 C 2.496297 1.400612 0.000000 4 C 3.494924 2.700643 2.446017 0.000000 5 C 2.700643 2.179773 2.700643 1.400612 0.000000 6 C 2.446017 2.700643 3.494924 2.496297 1.400612 7 H 1.078476 2.154656 3.425171 4.361059 3.337124 8 H 2.114503 1.071810 2.114503 2.908114 2.168159 9 H 2.908114 2.168159 2.908114 2.114503 1.071810 10 H 2.959425 3.370816 3.898864 2.758064 2.143546 11 H 2.906913 3.337124 4.361059 3.425171 2.154656 12 H 1.078872 2.143546 2.758064 3.898864 3.370816 13 H 3.425171 2.154656 1.078476 2.906913 3.337124 14 H 2.758064 2.143546 1.078872 2.959425 3.370816 15 H 3.898864 3.370816 2.959425 1.078872 2.143546 16 H 4.361059 3.337124 2.906913 1.078476 2.154656 6 7 8 9 10 6 C 0.000000 7 H 2.906913 0.000000 8 H 2.908114 2.468850 0.000000 9 H 2.114503 3.309079 1.629590 0.000000 10 H 1.078872 3.538333 3.804150 3.067917 0.000000 11 H 1.078476 2.979143 3.309079 2.468850 1.808413 12 H 2.959425 1.808413 3.067917 3.804150 3.104733 13 H 4.361059 4.233745 2.468850 3.309079 4.842222 14 H 3.898864 3.767979 3.067917 3.804150 4.037443 15 H 2.758064 4.842222 3.804150 3.067917 2.581003 16 H 3.425171 5.176861 3.309079 2.468850 3.767979 11 12 13 14 15 11 H 0.000000 12 H 3.538333 0.000000 13 H 5.176861 3.767979 0.000000 14 H 4.842222 2.581003 1.808413 0.000000 15 H 3.767979 4.037443 3.538333 3.104733 0.000000 16 H 4.233745 4.842222 2.979143 3.538333 1.808413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248149 1.223008 0.195403 2 6 0 0.000000 1.089886 -0.425980 3 6 0 -1.248149 1.223008 0.195403 4 6 0 -1.248149 -1.223008 0.195403 5 6 0 0.000000 -1.089886 -0.425980 6 6 0 1.248149 -1.223008 0.195403 7 1 0 2.116873 1.489572 -0.385435 8 1 0 0.000000 0.814795 -1.461887 9 1 0 0.000000 -0.814795 -1.461887 10 1 0 1.290502 -1.552367 1.221899 11 1 0 2.116873 -1.489572 -0.385435 12 1 0 1.290502 1.552367 1.221899 13 1 0 -2.116873 1.489572 -0.385435 14 1 0 -1.290502 1.552367 1.221899 15 1 0 -1.290502 -1.552367 1.221899 16 1 0 -2.116873 -1.489572 -0.385435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3317838 3.6778045 2.2986538 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0715771081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.504481879 A.U. after 12 cycles Convg = 0.2744D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034128620 0.004261370 -0.006310300 2 6 -0.016686222 0.098780813 -0.031583846 3 6 -0.026345618 0.003337255 0.022748912 4 6 -0.025994808 -0.001870644 0.023313354 5 6 -0.002988718 -0.104563758 -0.009544971 6 6 0.034479429 -0.000946529 -0.005745858 7 1 0.002836827 -0.014740842 0.002223190 8 1 -0.001828974 0.023582702 -0.003056265 9 1 0.001357473 -0.023721288 0.002070632 10 1 0.001322547 0.006763737 -0.000560256 11 1 0.000825457 0.015118696 -0.001013044 12 1 0.002215411 -0.006491159 0.000876335 13 1 0.000329746 -0.014779153 0.003427898 14 1 -0.000538341 -0.006533240 0.002199574 15 1 -0.001431204 0.006721656 0.000762982 16 1 -0.001681624 0.015080385 0.000191664 ------------------------------------------------------------------- Cartesian Forces: Max 0.104563758 RMS 0.024667893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044063317 RMS 0.017662062 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05625 0.01834 0.01928 0.02070 0.03285 Eigenvalues --- 0.03391 0.04199 0.05424 0.05448 0.05477 Eigenvalues --- 0.05568 0.00706 0.06121 0.07322 0.07358 Eigenvalues --- 0.07870 0.07884 0.07907 0.08367 0.08416 Eigenvalues --- 0.08510 0.10247 0.12232 0.15970 0.15977 Eigenvalues --- 0.17199 0.17666 0.34186 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36059 0.36061 0.36062 Eigenvalues --- 0.36062 0.36368 0.39093 0.40764 0.41485 Eigenvalues --- 0.42830 0.562991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06616 0.00416 0.00345 -0.06616 0.00000 R6 R7 R8 R9 R10 1 0.57454 -0.00416 -0.00345 -0.06616 -0.00345 R11 R12 R13 R14 R15 1 -0.00416 0.06616 0.00000 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57454 -0.03164 -0.02666 -0.02600 0.00000 A5 A6 A7 A8 A9 1 -0.01299 0.01299 -0.11142 0.03164 0.02666 A10 A11 A12 A13 A14 1 -0.04366 -0.00814 0.02600 -0.11142 -0.00814 A15 A16 A17 A18 A19 1 -0.04366 0.02666 0.03164 0.02600 0.00000 A20 A21 A22 A23 A24 1 0.01299 -0.01299 -0.02666 -0.03164 -0.02600 A25 A26 A27 A28 A29 1 0.11142 0.04366 0.00814 0.11142 0.00814 A30 D1 D2 D3 D4 1 0.04366 0.16898 0.16862 -0.01326 -0.01362 D5 D6 D7 D8 D9 1 0.05572 0.16898 -0.01326 0.05536 0.16862 D10 D11 D12 D13 D14 1 -0.01362 0.00000 -0.00741 -0.00445 0.00445 D15 D16 D17 D18 D19 1 -0.00295 0.00000 0.00741 0.00000 0.00295 D20 D21 D22 D23 D24 1 -0.05572 -0.05536 0.01326 0.01362 -0.16898 D25 D26 D27 D28 D29 1 -0.16862 0.01326 -0.16898 0.01362 -0.16862 D30 D31 D32 D33 D34 1 0.05572 0.05536 0.00000 -0.00741 -0.00445 D35 D36 D37 D38 D39 1 0.00445 -0.00295 0.00000 0.00741 0.00000 D40 D41 D42 1 0.00295 -0.05572 -0.05536 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06616 0.06616 0.00000 0.05625 2 R2 0.00416 0.00416 0.00000 0.01834 3 R3 0.00345 0.00345 0.00000 0.01928 4 R4 -0.06616 -0.06616 0.00335 0.02070 5 R5 0.00000 0.00000 0.00000 0.03285 6 R6 0.57454 0.57454 -0.01487 0.03391 7 R7 -0.00416 -0.00416 0.00000 0.04199 8 R8 -0.00345 -0.00345 0.01362 0.05424 9 R9 -0.06616 -0.06616 0.00000 0.05448 10 R10 -0.00345 -0.00345 0.00000 0.05477 11 R11 -0.00416 -0.00416 0.00000 0.05568 12 R12 0.06616 0.06616 0.00000 0.00706 13 R13 0.00000 0.00000 0.00000 0.06121 14 R14 0.00345 0.00345 0.00000 0.07322 15 R15 0.00416 0.00416 0.00394 0.07358 16 R16 -0.57454 -0.57454 -0.00664 0.07870 17 A1 -0.03164 -0.03164 0.00000 0.07884 18 A2 -0.02666 -0.02666 0.00000 0.07907 19 A3 -0.02600 -0.02600 0.00000 0.08367 20 A4 0.00000 0.00000 -0.00806 0.08416 21 A5 -0.01299 -0.01299 0.00000 0.08510 22 A6 0.01299 0.01299 0.00000 0.10247 23 A7 -0.11142 -0.11142 0.00000 0.12232 24 A8 0.03164 0.03164 0.00000 0.15970 25 A9 0.02666 0.02666 0.00000 0.15977 26 A10 -0.04366 -0.04366 -0.02559 0.17199 27 A11 -0.00814 -0.00814 0.00000 0.17666 28 A12 0.02600 0.02600 0.01351 0.34186 29 A13 -0.11142 -0.11142 0.00000 0.36029 30 A14 -0.00814 -0.00814 0.00000 0.36030 31 A15 -0.04366 -0.04366 0.00000 0.36030 32 A16 0.02666 0.02666 -0.00290 0.36031 33 A17 0.03164 0.03164 0.00000 0.36059 34 A18 0.02600 0.02600 -0.00399 0.36061 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01299 0.01299 0.00000 0.36062 37 A21 -0.01299 -0.01299 0.00000 0.36368 38 A22 -0.02666 -0.02666 0.00000 0.39093 39 A23 -0.03164 -0.03164 -0.00949 0.40764 40 A24 -0.02600 -0.02600 0.00000 0.41485 41 A25 0.11142 0.11142 0.00000 0.42830 42 A26 0.04366 0.04366 -0.07327 0.56299 43 A27 0.00814 0.00814 0.000001000.00000 44 A28 0.11142 0.11142 0.000001000.00000 45 A29 0.00814 0.00814 0.000001000.00000 46 A30 0.04366 0.04366 0.000001000.00000 47 D1 0.16898 0.16898 0.000001000.00000 48 D2 0.16862 0.16862 0.000001000.00000 49 D3 -0.01326 -0.01326 0.000001000.00000 50 D4 -0.01362 -0.01362 0.000001000.00000 51 D5 0.05572 0.05572 0.000001000.00000 52 D6 0.16898 0.16898 0.000001000.00000 53 D7 -0.01326 -0.01326 0.000001000.00000 54 D8 0.05536 0.05536 0.000001000.00000 55 D9 0.16862 0.16862 0.000001000.00000 56 D10 -0.01362 -0.01362 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00741 -0.00741 0.000001000.00000 59 D13 -0.00445 -0.00445 0.000001000.00000 60 D14 0.00445 0.00445 0.000001000.00000 61 D15 -0.00295 -0.00295 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00741 0.00741 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00295 0.00295 0.000001000.00000 66 D20 -0.05572 -0.05572 0.000001000.00000 67 D21 -0.05536 -0.05536 0.000001000.00000 68 D22 0.01326 0.01326 0.000001000.00000 69 D23 0.01362 0.01362 0.000001000.00000 70 D24 -0.16898 -0.16898 0.000001000.00000 71 D25 -0.16862 -0.16862 0.000001000.00000 72 D26 0.01326 0.01326 0.000001000.00000 73 D27 -0.16898 -0.16898 0.000001000.00000 74 D28 0.01362 0.01362 0.000001000.00000 75 D29 -0.16862 -0.16862 0.000001000.00000 76 D30 0.05572 0.05572 0.000001000.00000 77 D31 0.05536 0.05536 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00741 -0.00741 0.000001000.00000 80 D34 -0.00445 -0.00445 0.000001000.00000 81 D35 0.00445 0.00445 0.000001000.00000 82 D36 -0.00295 -0.00295 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00741 0.00741 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00295 0.00295 0.000001000.00000 87 D41 -0.05572 -0.05572 0.000001000.00000 88 D42 -0.05536 -0.05536 0.000001000.00000 RFO step: Lambda0=5.624642991D-02 Lambda=-2.13012263D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.03702345 RMS(Int)= 0.00122657 Iteration 2 RMS(Cart)= 0.00130503 RMS(Int)= 0.00050301 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00050301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 -0.04372 0.00000 -0.02455 -0.02587 2.62091 R2 2.03802 -0.00411 0.00000 -0.00411 -0.00411 2.03391 R3 2.03877 -0.00297 0.00000 -0.00237 -0.00237 2.03640 R4 2.64677 -0.04372 0.00000 -0.02817 -0.02587 2.62091 R5 2.02543 -0.00665 0.00000 0.00819 0.00819 2.03362 R6 4.62230 0.04406 0.00000 0.00515 -0.02630 4.59600 R7 2.03802 -0.00411 0.00000 -0.00434 -0.00411 2.03391 R8 2.03877 -0.00297 0.00000 -0.00256 -0.00237 2.03640 R9 2.64677 -0.04372 0.00000 -0.02817 -0.02587 2.62091 R10 2.03877 -0.00297 0.00000 -0.00256 -0.00237 2.03640 R11 2.03802 -0.00411 0.00000 -0.00434 -0.00411 2.03391 R12 2.64677 -0.04372 0.00000 -0.02455 -0.02587 2.62091 R13 2.02543 -0.00665 0.00000 0.00819 0.00819 2.03362 R14 2.03877 -0.00297 0.00000 -0.00237 -0.00237 2.03640 R15 2.03802 -0.00411 0.00000 -0.00411 -0.00411 2.03391 R16 4.62230 0.04406 0.00000 -0.02634 -0.02630 4.59600 A1 2.09715 -0.00260 0.00000 0.00233 0.00221 2.09935 A2 2.07843 -0.00298 0.00000 0.00178 0.00223 2.08066 A3 1.98816 0.00703 0.00000 0.01089 0.01005 1.99821 A4 2.19973 0.01378 0.00000 -0.02910 -0.02971 2.17001 A5 2.04113 -0.00729 0.00000 0.01253 0.01162 2.05275 A6 2.04113 -0.00729 0.00000 0.01324 0.01162 2.05275 A7 1.47561 0.02012 0.00000 0.02990 0.03729 1.51290 A8 2.09715 -0.00260 0.00000 0.00406 0.00221 2.09935 A9 2.07843 -0.00298 0.00000 0.00325 0.00223 2.08066 A10 1.82055 0.00327 0.00000 -0.03184 -0.03037 1.79019 A11 1.88103 -0.02725 0.00000 -0.03623 -0.03625 1.84478 A12 1.98816 0.00703 0.00000 0.01232 0.01005 1.99821 A13 1.47561 0.02012 0.00000 0.02990 0.03729 1.51290 A14 1.88103 -0.02725 0.00000 -0.03623 -0.03625 1.84478 A15 1.82055 0.00327 0.00000 -0.03184 -0.03037 1.79019 A16 2.07843 -0.00298 0.00000 0.00325 0.00223 2.08066 A17 2.09715 -0.00260 0.00000 0.00406 0.00221 2.09935 A18 1.98816 0.00703 0.00000 0.01232 0.01005 1.99821 A19 2.19973 0.01378 0.00000 -0.02910 -0.02971 2.17001 A20 2.04113 -0.00729 0.00000 0.01324 0.01162 2.05275 A21 2.04113 -0.00729 0.00000 0.01253 0.01162 2.05275 A22 2.07843 -0.00298 0.00000 0.00178 0.00223 2.08066 A23 2.09715 -0.00260 0.00000 0.00233 0.00221 2.09935 A24 1.98816 0.00703 0.00000 0.01089 0.01005 1.99821 A25 1.47561 0.02012 0.00000 0.03600 0.03729 1.51290 A26 1.82055 0.00327 0.00000 -0.02945 -0.03037 1.79019 A27 1.88103 -0.02725 0.00000 -0.03579 -0.03625 1.84478 A28 1.47561 0.02012 0.00000 0.03600 0.03729 1.51290 A29 1.88103 -0.02725 0.00000 -0.03579 -0.03625 1.84478 A30 1.82055 0.00327 0.00000 -0.02945 -0.03037 1.79019 D1 -2.71914 -0.02210 0.00000 -0.08513 -0.09207 -2.81121 D2 0.47689 -0.00356 0.00000 -0.01032 -0.01029 0.46660 D3 -0.11375 -0.01701 0.00000 -0.05083 -0.05807 -0.17182 D4 3.08227 0.00153 0.00000 0.02398 0.02371 3.10599 D5 -1.75944 0.03735 0.00000 0.07488 0.07865 -1.68079 D6 2.71914 0.02210 0.00000 0.09439 0.09207 2.81121 D7 0.11375 0.01701 0.00000 0.05010 0.05807 0.17182 D8 1.32772 0.01881 0.00000 0.00005 -0.00313 1.32458 D9 -0.47689 0.00356 0.00000 0.01956 0.01029 -0.46660 D10 -3.08227 -0.00153 0.00000 -0.02473 -0.02371 -3.10599 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07395 0.00133 0.00000 0.01034 0.01069 2.08464 D13 -2.09032 -0.00225 0.00000 -0.01021 -0.00941 -2.09973 D14 2.09032 0.00225 0.00000 0.01021 0.00941 2.09973 D15 -2.11891 0.00358 0.00000 0.02055 0.02009 -2.09881 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07395 -0.00133 0.00000 -0.01034 -0.01069 -2.08464 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11891 -0.00358 0.00000 -0.02055 -0.02009 2.09881 D20 1.75944 -0.03735 0.00000 -0.07488 -0.07865 1.68079 D21 -1.32772 -0.01881 0.00000 -0.00005 0.00313 -1.32458 D22 -0.11375 -0.01701 0.00000 -0.05010 -0.05807 -0.17182 D23 3.08227 0.00153 0.00000 0.02473 0.02371 3.10599 D24 -2.71914 -0.02210 0.00000 -0.09439 -0.09207 -2.81121 D25 0.47689 -0.00356 0.00000 -0.01956 -0.01029 0.46660 D26 0.11375 0.01701 0.00000 0.05083 0.05807 0.17182 D27 2.71914 0.02210 0.00000 0.08513 0.09207 2.81121 D28 -3.08227 -0.00153 0.00000 -0.02398 -0.02371 -3.10599 D29 -0.47689 0.00356 0.00000 0.01032 0.01029 -0.46660 D30 1.75944 -0.03735 0.00000 -0.07183 -0.07865 1.68079 D31 -1.32772 -0.01881 0.00000 0.00299 0.00313 -1.32458 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07395 -0.00133 0.00000 -0.01075 -0.01069 -2.08464 D34 2.09032 0.00225 0.00000 0.00996 0.00941 2.09973 D35 -2.09032 -0.00225 0.00000 -0.00996 -0.00941 -2.09973 D36 2.11891 -0.00358 0.00000 -0.02071 -0.02009 2.09881 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07395 0.00133 0.00000 0.01075 0.01069 2.08464 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11891 0.00358 0.00000 0.02071 0.02009 -2.09881 D41 -1.75944 0.03735 0.00000 0.07183 0.07865 -1.68079 D42 1.32772 0.01881 0.00000 -0.00299 -0.00313 1.32458 Item Value Threshold Converged? Maximum Force 0.044063 0.000450 NO RMS Force 0.017662 0.000300 NO Maximum Displacement 0.120101 0.001800 NO RMS Displacement 0.038690 0.001200 NO Predicted change in Energy=-2.703822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041254 0.566490 2.361689 2 6 0 -1.655445 0.584632 2.414221 3 6 0 -0.830541 0.600273 1.299392 4 6 0 -0.668030 -1.812264 1.560867 5 6 0 -1.503659 -1.668694 2.658441 6 6 0 -2.878743 -1.846046 2.623164 7 1 0 -3.620823 0.856715 3.220927 8 1 0 -1.191050 0.457216 3.376608 9 1 0 -1.074128 -1.278531 3.564732 10 1 0 -3.332382 -2.266190 1.740582 11 1 0 -3.427009 -2.020533 3.532769 12 1 0 -3.533857 0.724788 1.416414 13 1 0 0.194941 0.915024 1.387368 14 1 0 -1.264728 0.759463 0.326047 15 1 0 -1.063253 -2.231515 0.650215 16 1 0 0.388756 -1.962223 1.699209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386923 0.000000 3 C 2.452931 1.386923 0.000000 4 C 3.454270 2.729159 2.432100 0.000000 5 C 2.729159 2.271598 2.729159 1.386923 0.000000 6 C 2.432100 2.729159 3.454270 2.452931 1.386923 7 H 1.076300 2.141849 3.397608 4.312568 3.343123 8 H 2.113116 1.076144 2.113116 2.953135 2.265608 9 H 2.953135 2.265608 2.953135 2.113116 1.076144 10 H 2.914551 3.375366 3.830205 2.708712 2.131595 11 H 2.865820 3.343123 4.312568 3.397608 2.141849 12 H 1.077618 2.131595 2.708712 3.830205 3.375366 13 H 3.397608 2.141849 1.076300 2.865820 3.343123 14 H 2.708712 2.131595 1.077618 2.914551 3.375366 15 H 3.830205 3.375366 2.914551 1.077618 2.131595 16 H 4.312568 3.343123 2.865820 1.076300 2.141849 6 7 8 9 10 6 C 0.000000 7 H 2.865820 0.000000 8 H 2.953135 2.467314 0.000000 9 H 2.113116 3.341128 1.749823 0.000000 10 H 1.077618 3.468020 3.831296 3.066383 0.000000 11 H 1.076300 2.900580 3.341128 2.467314 1.811418 12 H 2.914551 1.811418 3.066383 3.831296 3.015233 13 H 4.312568 4.233840 2.467314 3.341128 4.763076 14 H 3.830205 3.733761 3.066383 3.831296 3.928190 15 H 2.708712 4.763076 3.831296 3.066383 2.517747 16 H 3.397608 5.132131 3.341128 2.467314 3.733761 11 12 13 14 15 11 H 0.000000 12 H 3.468020 0.000000 13 H 5.132131 3.733761 0.000000 14 H 4.763076 2.517747 1.811418 0.000000 15 H 3.733761 3.928190 3.468020 3.015233 0.000000 16 H 4.233840 4.763076 2.900580 3.468020 1.811418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226466 1.216050 -0.199257 2 6 0 0.000000 1.135799 0.443314 3 6 0 1.226466 1.216050 -0.199257 4 6 0 1.226466 -1.216050 -0.199257 5 6 0 0.000000 -1.135799 0.443314 6 6 0 -1.226466 -1.216050 -0.199257 7 1 0 -2.116920 1.450290 0.358097 8 1 0 0.000000 0.874911 1.487356 9 1 0 0.000000 -0.874911 1.487356 10 1 0 -1.258873 -1.507616 -1.236175 11 1 0 -2.116920 -1.450290 0.358097 12 1 0 -1.258873 1.507616 -1.236175 13 1 0 2.116920 1.450290 0.358097 14 1 0 1.258873 1.507616 -1.236175 15 1 0 1.258873 -1.507616 -1.236175 16 1 0 2.116920 -1.450290 0.358097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4171809 3.6388958 2.3205521 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6933523348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.533157517 A.U. after 12 cycles Convg = 0.2504D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020601377 0.000878294 -0.000801871 2 6 -0.012485714 0.071337252 -0.023715034 3 6 -0.013513670 0.000356977 0.015591165 4 6 -0.013569681 0.001188493 0.015501044 5 6 -0.002576786 -0.075764488 -0.007771865 6 6 0.020545365 0.001709810 -0.000891993 7 1 0.001668804 -0.011938198 0.002015695 8 1 -0.002323705 0.018836567 -0.004236767 9 1 0.000254956 -0.019444622 -0.000087778 10 1 0.000830832 0.005461265 -0.000298895 11 1 0.000042373 0.012206772 -0.000601183 12 1 0.001551671 -0.005239864 0.000860914 13 1 0.000827648 -0.011951052 0.002419890 14 1 -0.000166925 -0.005266126 0.001686738 15 1 -0.000887764 0.005435003 0.000526929 16 1 -0.000798783 0.012193918 -0.000196989 ------------------------------------------------------------------- Cartesian Forces: Max 0.075764488 RMS 0.017555952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029462800 RMS 0.012669432 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05586 0.01091 0.01835 0.01956 0.02357 Eigenvalues --- 0.03397 0.04338 0.05417 0.00678 0.05642 Eigenvalues --- 0.05719 0.05739 0.06189 0.07344 0.07508 Eigenvalues --- 0.07805 0.07873 0.08029 0.08159 0.08340 Eigenvalues --- 0.08352 0.10133 0.12375 0.15845 0.15848 Eigenvalues --- 0.16226 0.17588 0.33957 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36062 0.36062 Eigenvalues --- 0.36066 0.36368 0.39167 0.40107 0.41391 Eigenvalues --- 0.42889 0.553051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06599 0.00416 0.00345 -0.06599 0.00000 R6 R7 R8 R9 R10 1 0.57339 -0.00416 -0.00345 -0.06599 -0.00345 R11 R12 R13 R14 R15 1 -0.00416 0.06599 0.00000 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57339 -0.03063 -0.02480 -0.02374 0.00000 A5 A6 A7 A8 A9 1 -0.01289 0.01289 -0.11103 0.03063 0.02480 A10 A11 A12 A13 A14 1 -0.04233 -0.00944 0.02374 -0.11103 -0.00944 A15 A16 A17 A18 A19 1 -0.04233 0.02480 0.03063 0.02374 0.00000 A20 A21 A22 A23 A24 1 0.01289 -0.01289 -0.02480 -0.03063 -0.02374 A25 A26 A27 A28 A29 1 0.11103 0.04233 0.00944 0.11103 0.00944 A30 D1 D2 D3 D4 1 0.04233 0.17020 0.16927 -0.01285 -0.01377 D5 D6 D7 D8 D9 1 0.05827 0.17020 -0.01285 0.05734 0.16927 D10 D11 D12 D13 D14 1 -0.01377 0.00000 -0.00720 -0.00385 0.00385 D15 D16 D17 D18 D19 1 -0.00335 0.00000 0.00720 0.00000 0.00335 D20 D21 D22 D23 D24 1 -0.05827 -0.05734 0.01285 0.01377 -0.17020 D25 D26 D27 D28 D29 1 -0.16927 0.01285 -0.17020 0.01377 -0.16927 D30 D31 D32 D33 D34 1 0.05827 0.05734 0.00000 -0.00720 -0.00385 D35 D36 D37 D38 D39 1 0.00385 -0.00335 0.00000 0.00720 0.00000 D40 D41 D42 1 0.00335 -0.05827 -0.05734 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06599 0.06599 0.00000 0.05586 2 R2 0.00416 0.00416 -0.02023 0.01091 3 R3 0.00345 0.00345 0.00000 0.01835 4 R4 -0.06599 -0.06599 0.00000 0.01956 5 R5 0.00000 0.00000 0.00686 0.02357 6 R6 0.57339 0.57339 0.00000 0.03397 7 R7 -0.00416 -0.00416 0.00000 0.04338 8 R8 -0.00345 -0.00345 0.01038 0.05417 9 R9 -0.06599 -0.06599 0.00000 0.00678 10 R10 -0.00345 -0.00345 0.00000 0.05642 11 R11 -0.00416 -0.00416 0.00000 0.05719 12 R12 0.06599 0.06599 0.00000 0.05739 13 R13 0.00000 0.00000 0.00000 0.06189 14 R14 0.00345 0.00345 0.00000 0.07344 15 R15 0.00416 0.00416 0.00123 0.07508 16 R16 -0.57339 -0.57339 0.00000 0.07805 17 A1 -0.03063 -0.03063 0.00740 0.07873 18 A2 -0.02480 -0.02480 0.00000 0.08029 19 A3 -0.02374 -0.02374 0.00000 0.08159 20 A4 0.00000 0.00000 0.00000 0.08340 21 A5 -0.01289 -0.01289 -0.00044 0.08352 22 A6 0.01289 0.01289 0.00000 0.10133 23 A7 -0.11103 -0.11103 0.00000 0.12375 24 A8 0.03063 0.03063 0.00000 0.15845 25 A9 0.02480 0.02480 0.00000 0.15848 26 A10 -0.04233 -0.04233 -0.01946 0.16226 27 A11 -0.00944 -0.00944 0.00000 0.17588 28 A12 0.02374 0.02374 0.01004 0.33957 29 A13 -0.11103 -0.11103 -0.00194 0.36027 30 A14 -0.00944 -0.00944 0.00000 0.36029 31 A15 -0.04233 -0.04233 0.00000 0.36030 32 A16 0.02480 0.02480 0.00000 0.36030 33 A17 0.03063 0.03063 0.00000 0.36059 34 A18 0.02374 0.02374 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01289 0.01289 -0.00247 0.36066 37 A21 -0.01289 -0.01289 0.00000 0.36368 38 A22 -0.02480 -0.02480 0.00000 0.39167 39 A23 -0.03063 -0.03063 -0.00042 0.40107 40 A24 -0.02374 -0.02374 0.00000 0.41391 41 A25 0.11103 0.11103 0.00000 0.42889 42 A26 0.04233 0.04233 -0.04921 0.55305 43 A27 0.00944 0.00944 0.000001000.00000 44 A28 0.11103 0.11103 0.000001000.00000 45 A29 0.00944 0.00944 0.000001000.00000 46 A30 0.04233 0.04233 0.000001000.00000 47 D1 0.17020 0.17020 0.000001000.00000 48 D2 0.16927 0.16927 0.000001000.00000 49 D3 -0.01285 -0.01285 0.000001000.00000 50 D4 -0.01377 -0.01377 0.000001000.00000 51 D5 0.05827 0.05827 0.000001000.00000 52 D6 0.17020 0.17020 0.000001000.00000 53 D7 -0.01285 -0.01285 0.000001000.00000 54 D8 0.05734 0.05734 0.000001000.00000 55 D9 0.16927 0.16927 0.000001000.00000 56 D10 -0.01377 -0.01377 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00720 -0.00720 0.000001000.00000 59 D13 -0.00385 -0.00385 0.000001000.00000 60 D14 0.00385 0.00385 0.000001000.00000 61 D15 -0.00335 -0.00335 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00720 0.00720 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00335 0.00335 0.000001000.00000 66 D20 -0.05827 -0.05827 0.000001000.00000 67 D21 -0.05734 -0.05734 0.000001000.00000 68 D22 0.01285 0.01285 0.000001000.00000 69 D23 0.01377 0.01377 0.000001000.00000 70 D24 -0.17020 -0.17020 0.000001000.00000 71 D25 -0.16927 -0.16927 0.000001000.00000 72 D26 0.01285 0.01285 0.000001000.00000 73 D27 -0.17020 -0.17020 0.000001000.00000 74 D28 0.01377 0.01377 0.000001000.00000 75 D29 -0.16927 -0.16927 0.000001000.00000 76 D30 0.05827 0.05827 0.000001000.00000 77 D31 0.05734 0.05734 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00720 -0.00720 0.000001000.00000 80 D34 -0.00385 -0.00385 0.000001000.00000 81 D35 0.00385 0.00385 0.000001000.00000 82 D36 -0.00335 -0.00335 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00720 0.00720 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00335 0.00335 0.000001000.00000 87 D41 -0.05827 -0.05827 0.000001000.00000 88 D42 -0.05734 -0.05734 0.000001000.00000 RFO step: Lambda0=5.586246248D-02 Lambda=-2.20124710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.04190951 RMS(Int)= 0.00133179 Iteration 2 RMS(Cart)= 0.00152185 RMS(Int)= 0.00043834 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00043833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62091 -0.02533 0.00000 0.00015 -0.00031 2.62059 R2 2.03391 -0.00251 0.00000 -0.00119 -0.00119 2.03273 R3 2.03640 -0.00223 0.00000 -0.00172 -0.00172 2.03468 R4 2.62091 -0.02533 0.00000 -0.00134 -0.00031 2.62059 R5 2.03362 -0.00702 0.00000 -0.00088 -0.00088 2.03274 R6 4.59600 0.02874 0.00000 -0.06747 -0.08037 4.51564 R7 2.03391 -0.00251 0.00000 -0.00128 -0.00119 2.03273 R8 2.03640 -0.00223 0.00000 -0.00180 -0.00172 2.03468 R9 2.62091 -0.02533 0.00000 -0.00134 -0.00031 2.62059 R10 2.03640 -0.00223 0.00000 -0.00180 -0.00172 2.03468 R11 2.03391 -0.00251 0.00000 -0.00128 -0.00119 2.03273 R12 2.62091 -0.02533 0.00000 0.00015 -0.00031 2.62059 R13 2.03362 -0.00702 0.00000 -0.00088 -0.00088 2.03274 R14 2.03640 -0.00223 0.00000 -0.00172 -0.00172 2.03468 R15 2.03391 -0.00251 0.00000 -0.00119 -0.00119 2.03273 R16 4.59600 0.02874 0.00000 -0.08037 -0.08037 4.51564 A1 2.09935 -0.00144 0.00000 0.00624 0.00620 2.10555 A2 2.08066 -0.00200 0.00000 -0.00137 -0.00099 2.07967 A3 1.99821 0.00491 0.00000 0.00569 0.00499 2.00320 A4 2.17001 0.00879 0.00000 -0.02583 -0.02638 2.14364 A5 2.05275 -0.00519 0.00000 0.00957 0.00906 2.06182 A6 2.05275 -0.00519 0.00000 0.00986 0.00906 2.06182 A7 1.51290 0.01603 0.00000 0.03610 0.03978 1.55269 A8 2.09935 -0.00144 0.00000 0.00693 0.00620 2.10555 A9 2.08066 -0.00200 0.00000 -0.00081 -0.00099 2.07967 A10 1.79019 0.00203 0.00000 -0.02252 -0.02247 1.76771 A11 1.84478 -0.02186 0.00000 -0.03916 -0.03935 1.80543 A12 1.99821 0.00491 0.00000 0.00622 0.00499 2.00320 A13 1.51290 0.01603 0.00000 0.03610 0.03978 1.55269 A14 1.84478 -0.02186 0.00000 -0.03916 -0.03935 1.80543 A15 1.79019 0.00203 0.00000 -0.02252 -0.02247 1.76771 A16 2.08066 -0.00200 0.00000 -0.00081 -0.00099 2.07967 A17 2.09935 -0.00144 0.00000 0.00693 0.00620 2.10555 A18 1.99821 0.00491 0.00000 0.00622 0.00499 2.00320 A19 2.17001 0.00879 0.00000 -0.02583 -0.02638 2.14364 A20 2.05275 -0.00519 0.00000 0.00986 0.00906 2.06182 A21 2.05275 -0.00519 0.00000 0.00957 0.00906 2.06182 A22 2.08066 -0.00200 0.00000 -0.00137 -0.00099 2.07967 A23 2.09935 -0.00144 0.00000 0.00624 0.00620 2.10555 A24 1.99821 0.00491 0.00000 0.00569 0.00499 2.00320 A25 1.51290 0.01603 0.00000 0.03860 0.03978 1.55269 A26 1.79019 0.00203 0.00000 -0.02157 -0.02247 1.76771 A27 1.84478 -0.02186 0.00000 -0.03895 -0.03935 1.80543 A28 1.51290 0.01603 0.00000 0.03860 0.03978 1.55269 A29 1.84478 -0.02186 0.00000 -0.03895 -0.03935 1.80543 A30 1.79019 0.00203 0.00000 -0.02157 -0.02247 1.76771 D1 -2.81121 -0.01783 0.00000 -0.07619 -0.07870 -2.88992 D2 0.46660 -0.00323 0.00000 -0.02053 -0.02042 0.44617 D3 -0.17182 -0.01317 0.00000 -0.05109 -0.05398 -0.22580 D4 3.10599 0.00143 0.00000 0.00456 0.00430 3.11029 D5 -1.68079 0.02946 0.00000 0.07552 0.07675 -1.60404 D6 2.81121 0.01783 0.00000 0.08002 0.07870 2.88992 D7 0.17182 0.01317 0.00000 0.05081 0.05398 0.22580 D8 1.32458 0.01486 0.00000 0.01984 0.01847 1.34306 D9 -0.46660 0.00323 0.00000 0.02434 0.02042 -0.44617 D10 -3.10599 -0.00143 0.00000 -0.00487 -0.00430 -3.11029 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08464 0.00054 0.00000 0.00602 0.00591 2.09055 D13 -2.09973 -0.00225 0.00000 -0.01379 -0.01341 -2.11314 D14 2.09973 0.00225 0.00000 0.01379 0.01341 2.11314 D15 -2.09881 0.00279 0.00000 0.01981 0.01932 -2.07949 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08464 -0.00054 0.00000 -0.00602 -0.00591 -2.09055 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09881 -0.00279 0.00000 -0.01981 -0.01932 2.07949 D20 1.68079 -0.02946 0.00000 -0.07552 -0.07675 1.60404 D21 -1.32458 -0.01486 0.00000 -0.01984 -0.01847 -1.34306 D22 -0.17182 -0.01317 0.00000 -0.05081 -0.05398 -0.22580 D23 3.10599 0.00143 0.00000 0.00487 0.00430 3.11029 D24 -2.81121 -0.01783 0.00000 -0.08002 -0.07870 -2.88992 D25 0.46660 -0.00323 0.00000 -0.02434 -0.02042 0.44617 D26 0.17182 0.01317 0.00000 0.05109 0.05398 0.22580 D27 2.81121 0.01783 0.00000 0.07619 0.07870 2.88992 D28 -3.10599 -0.00143 0.00000 -0.00456 -0.00430 -3.11029 D29 -0.46660 0.00323 0.00000 0.02053 0.02042 -0.44617 D30 1.68079 -0.02946 0.00000 -0.07421 -0.07675 1.60404 D31 -1.32458 -0.01486 0.00000 -0.01855 -0.01847 -1.34306 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08464 -0.00054 0.00000 -0.00618 -0.00591 -2.09055 D34 2.09973 0.00225 0.00000 0.01370 0.01341 2.11314 D35 -2.09973 -0.00225 0.00000 -0.01370 -0.01341 -2.11314 D36 2.09881 -0.00279 0.00000 -0.01989 -0.01932 2.07949 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08464 0.00054 0.00000 0.00618 0.00591 2.09055 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09881 0.00279 0.00000 0.01989 0.01932 -2.07949 D41 -1.68079 0.02946 0.00000 0.07421 0.07675 -1.60404 D42 1.32458 0.01486 0.00000 0.01855 0.01847 1.34306 Item Value Threshold Converged? Maximum Force 0.029463 0.000450 NO RMS Force 0.012669 0.000300 NO Maximum Displacement 0.141304 0.001800 NO RMS Displacement 0.042965 0.001200 NO Predicted change in Energy=-1.870661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030922 0.545808 2.362230 2 6 0 -1.647921 0.621109 2.431039 3 6 0 -0.836057 0.579348 1.307549 4 6 0 -0.676388 -1.791002 1.564452 5 6 0 -1.491608 -1.699417 2.682542 6 6 0 -2.871253 -1.824542 2.619133 7 1 0 -3.637168 0.809108 3.210883 8 1 0 -1.182525 0.531991 3.396726 9 1 0 -1.056056 -1.345489 3.600211 10 1 0 -3.322637 -2.204893 1.718641 11 1 0 -3.449374 -1.978760 3.513037 12 1 0 -3.515759 0.662067 1.407914 13 1 0 0.198490 0.867722 1.367764 14 1 0 -1.281109 0.696215 0.334115 15 1 0 -1.087988 -2.170745 0.644842 16 1 0 0.386284 -1.920147 1.669919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386758 0.000000 3 C 2.435346 1.386758 0.000000 4 C 3.411886 2.741009 2.389572 0.000000 5 C 2.741009 2.339344 2.741009 1.386758 0.000000 6 C 2.389572 2.741009 3.411886 2.435346 1.386758 7 H 1.075673 2.144902 3.394362 4.270542 3.342944 8 H 2.118241 1.075679 2.118241 3.001616 2.363212 9 H 3.001616 2.363212 3.001616 2.118241 1.075679 10 H 2.840011 3.361320 3.755539 2.682856 2.130090 11 H 2.805870 3.342944 4.270542 3.394362 2.144902 12 H 1.076709 2.130090 2.682856 3.755539 3.361320 13 H 3.394362 2.144902 1.075673 2.805870 3.342944 14 H 2.682856 2.130090 1.076709 2.840011 3.361320 15 H 3.755539 3.361320 2.840011 1.076709 2.130090 16 H 4.270542 3.342944 2.805870 1.075673 2.144902 6 7 8 9 10 6 C 0.000000 7 H 2.805870 0.000000 8 H 3.001616 2.477217 0.000000 9 H 2.118241 3.384672 1.892704 0.000000 10 H 1.076709 3.377857 3.858313 3.068594 0.000000 11 H 1.075673 2.810476 3.384672 2.477217 1.813025 12 H 2.840011 1.813025 3.068594 3.858313 2.890208 13 H 4.270542 4.255913 2.477217 3.384672 4.686407 14 H 3.755539 3.720154 3.068594 3.858313 3.808040 15 H 2.682856 4.686407 3.858313 3.068594 2.479489 16 H 3.394362 5.100154 3.384672 2.477217 3.720154 11 12 13 14 15 11 H 0.000000 12 H 3.377857 0.000000 13 H 5.100154 3.720154 0.000000 14 H 4.686407 2.479489 1.813025 0.000000 15 H 3.720154 3.808040 3.377857 2.890208 0.000000 16 H 4.255913 4.686407 2.810476 3.377857 1.813025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217673 1.194786 -0.202884 2 6 0 0.000000 1.169672 0.460244 3 6 0 1.217673 1.194786 -0.202884 4 6 0 1.217673 -1.194786 -0.202884 5 6 0 0.000000 -1.169672 0.460244 6 6 0 -1.217673 -1.194786 -0.202884 7 1 0 -2.127956 1.405238 0.330188 8 1 0 0.000000 0.946352 1.512486 9 1 0 0.000000 -0.946352 1.512486 10 1 0 -1.239745 -1.445104 -1.249859 11 1 0 -2.127956 -1.405238 0.330188 12 1 0 -1.239745 1.445104 -1.249859 13 1 0 2.127956 1.405238 0.330188 14 1 0 1.239745 1.445104 -1.249859 15 1 0 1.239745 -1.445104 -1.249859 16 1 0 2.127956 -1.405238 0.330188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4322193 3.6636874 2.3488335 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0760440622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.551612196 A.U. after 10 cycles Convg = 0.7656D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018445232 -0.001059694 0.002819150 2 6 -0.013645595 0.056226153 -0.026609376 3 6 -0.009292382 -0.001483556 0.016147689 4 6 -0.009638071 0.003648333 0.015591485 5 6 -0.005687904 -0.061908740 -0.013805689 6 6 0.018099543 0.004072196 0.002262946 7 1 0.002003943 -0.009362311 0.001659525 8 1 -0.001696212 0.013920410 -0.003087251 9 1 0.000208627 -0.014357648 -0.000022421 10 1 0.000697316 0.004443875 -0.000167669 11 1 0.000721105 0.009681892 -0.000404522 12 1 0.001282593 -0.004244789 0.000774025 13 1 0.000276371 -0.009388710 0.002489662 14 1 -0.000091410 -0.004265785 0.001434264 15 1 -0.000676688 0.004422879 0.000492570 16 1 -0.001006467 0.009655493 0.000425615 ------------------------------------------------------------------- Cartesian Forces: Max 0.061908740 RMS 0.014705146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024337844 RMS 0.010301323 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 LST/QST climbing along tangent vector Eigenvalues --- 0.05545 0.01381 0.01811 0.01984 0.02310 Eigenvalues --- 0.03537 0.04481 0.00665 0.05754 0.05783 Eigenvalues --- 0.05826 0.05945 0.06383 0.07392 0.07436 Eigenvalues --- 0.07707 0.07803 0.07940 0.08054 0.08292 Eigenvalues --- 0.08694 0.09891 0.12720 0.15674 0.15688 Eigenvalues --- 0.16292 0.17625 0.33958 0.36028 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36062 0.36062 Eigenvalues --- 0.36065 0.36368 0.39163 0.40312 0.41298 Eigenvalues --- 0.42927 0.552711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06593 0.00416 0.00345 -0.06593 0.00000 R6 R7 R8 R9 R10 1 0.57308 -0.00416 -0.00345 -0.06593 -0.00345 R11 R12 R13 R14 R15 1 -0.00416 0.06593 0.00000 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57308 -0.03051 -0.02290 -0.02178 0.00000 A5 A6 A7 A8 A9 1 -0.01291 0.01291 -0.10982 0.03051 0.02290 A10 A11 A12 A13 A14 1 -0.04148 -0.01071 0.02178 -0.10982 -0.01071 A15 A16 A17 A18 A19 1 -0.04148 0.02290 0.03051 0.02178 0.00000 A20 A21 A22 A23 A24 1 0.01291 -0.01291 -0.02290 -0.03051 -0.02178 A25 A26 A27 A28 A29 1 0.10982 0.04148 0.01071 0.10982 0.01071 A30 D1 D2 D3 D4 1 0.04148 0.17100 0.16964 -0.01243 -0.01379 D5 D6 D7 D8 D9 1 0.05981 0.17100 -0.01243 0.05845 0.16964 D10 D11 D12 D13 D14 1 -0.01379 0.00000 -0.00666 -0.00276 0.00276 D15 D16 D17 D18 D19 1 -0.00389 0.00000 0.00666 0.00000 0.00389 D20 D21 D22 D23 D24 1 -0.05981 -0.05845 0.01243 0.01379 -0.17100 D25 D26 D27 D28 D29 1 -0.16964 0.01243 -0.17100 0.01379 -0.16964 D30 D31 D32 D33 D34 1 0.05981 0.05845 0.00000 -0.00666 -0.00276 D35 D36 D37 D38 D39 1 0.00276 -0.00389 0.00000 0.00666 0.00000 D40 D41 D42 1 0.00389 -0.05981 -0.05845 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06593 0.06593 0.00000 0.05545 2 R2 0.00416 0.00416 -0.01777 0.01381 3 R3 0.00345 0.00345 0.00000 0.01811 4 R4 -0.06593 -0.06593 0.00000 0.01984 5 R5 0.00000 0.00000 0.00130 0.02310 6 R6 0.57308 0.57308 0.00000 0.03537 7 R7 -0.00416 -0.00416 0.00000 0.04481 8 R8 -0.00345 -0.00345 0.00000 0.00665 9 R9 -0.06593 -0.06593 0.00000 0.05754 10 R10 -0.00345 -0.00345 0.00000 0.05783 11 R11 -0.00416 -0.00416 0.01010 0.05826 12 R12 0.06593 0.06593 0.00000 0.05945 13 R13 0.00000 0.00000 0.00000 0.06383 14 R14 0.00345 0.00345 0.00000 0.07392 15 R15 0.00416 0.00416 0.00270 0.07436 16 R16 -0.57308 -0.57308 0.00000 0.07707 17 A1 -0.03051 -0.03051 0.00483 0.07803 18 A2 -0.02290 -0.02290 0.00000 0.07940 19 A3 -0.02178 -0.02178 0.00000 0.08054 20 A4 0.00000 0.00000 0.00000 0.08292 21 A5 -0.01291 -0.01291 0.00251 0.08694 22 A6 0.01291 0.01291 0.00000 0.09891 23 A7 -0.10982 -0.10982 0.00000 0.12720 24 A8 0.03051 0.03051 0.00000 0.15674 25 A9 0.02290 0.02290 0.00000 0.15688 26 A10 -0.04148 -0.04148 -0.01607 0.16292 27 A11 -0.01071 -0.01071 0.00000 0.17625 28 A12 0.02178 0.02178 0.00795 0.33958 29 A13 -0.10982 -0.10982 -0.00156 0.36028 30 A14 -0.01071 -0.01071 0.00000 0.36029 31 A15 -0.04148 -0.04148 0.00000 0.36030 32 A16 0.02290 0.02290 0.00000 0.36030 33 A17 0.03051 0.03051 0.00000 0.36059 34 A18 0.02178 0.02178 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01291 0.01291 -0.00200 0.36065 37 A21 -0.01291 -0.01291 0.00000 0.36368 38 A22 -0.02290 -0.02290 0.00000 0.39163 39 A23 -0.03051 -0.03051 0.00066 0.40312 40 A24 -0.02178 -0.02178 0.00000 0.41298 41 A25 0.10982 0.10982 0.00000 0.42927 42 A26 0.04148 0.04148 -0.03937 0.55271 43 A27 0.01071 0.01071 0.000001000.00000 44 A28 0.10982 0.10982 0.000001000.00000 45 A29 0.01071 0.01071 0.000001000.00000 46 A30 0.04148 0.04148 0.000001000.00000 47 D1 0.17100 0.17100 0.000001000.00000 48 D2 0.16964 0.16964 0.000001000.00000 49 D3 -0.01243 -0.01243 0.000001000.00000 50 D4 -0.01379 -0.01379 0.000001000.00000 51 D5 0.05981 0.05981 0.000001000.00000 52 D6 0.17100 0.17100 0.000001000.00000 53 D7 -0.01243 -0.01243 0.000001000.00000 54 D8 0.05845 0.05845 0.000001000.00000 55 D9 0.16964 0.16964 0.000001000.00000 56 D10 -0.01379 -0.01379 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00666 -0.00666 0.000001000.00000 59 D13 -0.00276 -0.00276 0.000001000.00000 60 D14 0.00276 0.00276 0.000001000.00000 61 D15 -0.00389 -0.00389 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00666 0.00666 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00389 0.00389 0.000001000.00000 66 D20 -0.05981 -0.05981 0.000001000.00000 67 D21 -0.05845 -0.05845 0.000001000.00000 68 D22 0.01243 0.01243 0.000001000.00000 69 D23 0.01379 0.01379 0.000001000.00000 70 D24 -0.17100 -0.17100 0.000001000.00000 71 D25 -0.16964 -0.16964 0.000001000.00000 72 D26 0.01243 0.01243 0.000001000.00000 73 D27 -0.17100 -0.17100 0.000001000.00000 74 D28 0.01379 0.01379 0.000001000.00000 75 D29 -0.16964 -0.16964 0.000001000.00000 76 D30 0.05981 0.05981 0.000001000.00000 77 D31 0.05845 0.05845 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00666 -0.00666 0.000001000.00000 80 D34 -0.00276 -0.00276 0.000001000.00000 81 D35 0.00276 0.00276 0.000001000.00000 82 D36 -0.00389 -0.00389 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00666 0.00666 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00389 0.00389 0.000001000.00000 87 D41 -0.05981 -0.05981 0.000001000.00000 88 D42 -0.05845 -0.05845 0.000001000.00000 RFO step: Lambda0=5.545439061D-02 Lambda=-1.65536477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04178156 RMS(Int)= 0.00124350 Iteration 2 RMS(Cart)= 0.00148968 RMS(Int)= 0.00038822 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00038821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62059 -0.02151 0.00000 -0.00362 -0.00396 2.61663 R2 2.03273 -0.00211 0.00000 -0.00139 -0.00139 2.03133 R3 2.03468 -0.00172 0.00000 -0.00139 -0.00139 2.03330 R4 2.62059 -0.02151 0.00000 -0.00495 -0.00396 2.61663 R5 2.03274 -0.00466 0.00000 0.00132 0.00132 2.03406 R6 4.51564 0.02033 0.00000 -0.08705 -0.09858 4.41706 R7 2.03273 -0.00211 0.00000 -0.00148 -0.00139 2.03133 R8 2.03468 -0.00172 0.00000 -0.00146 -0.00139 2.03330 R9 2.62059 -0.02151 0.00000 -0.00495 -0.00396 2.61663 R10 2.03468 -0.00172 0.00000 -0.00146 -0.00139 2.03330 R11 2.03273 -0.00211 0.00000 -0.00148 -0.00139 2.03133 R12 2.62059 -0.02151 0.00000 -0.00362 -0.00396 2.61663 R13 2.03274 -0.00466 0.00000 0.00132 0.00132 2.03406 R14 2.03468 -0.00172 0.00000 -0.00139 -0.00139 2.03330 R15 2.03273 -0.00211 0.00000 -0.00139 -0.00139 2.03133 R16 4.51564 0.02033 0.00000 -0.09858 -0.09858 4.41706 A1 2.10555 -0.00135 0.00000 0.00198 0.00187 2.10742 A2 2.07967 -0.00128 0.00000 -0.00258 -0.00212 2.07754 A3 2.00320 0.00374 0.00000 0.00568 0.00519 2.00839 A4 2.14364 0.00655 0.00000 -0.02321 -0.02397 2.11967 A5 2.06182 -0.00426 0.00000 0.00614 0.00544 2.06725 A6 2.06182 -0.00426 0.00000 0.00640 0.00544 2.06725 A7 1.55269 0.01339 0.00000 0.04023 0.04343 1.59612 A8 2.10555 -0.00135 0.00000 0.00260 0.00187 2.10742 A9 2.07967 -0.00128 0.00000 -0.00212 -0.00212 2.07754 A10 1.76771 0.00155 0.00000 -0.01560 -0.01549 1.75222 A11 1.80543 -0.01808 0.00000 -0.04016 -0.04024 1.76519 A12 2.00320 0.00374 0.00000 0.00612 0.00519 2.00839 A13 1.55269 0.01339 0.00000 0.04023 0.04343 1.59612 A14 1.80543 -0.01808 0.00000 -0.04016 -0.04024 1.76519 A15 1.76771 0.00155 0.00000 -0.01560 -0.01549 1.75222 A16 2.07967 -0.00128 0.00000 -0.00212 -0.00212 2.07754 A17 2.10555 -0.00135 0.00000 0.00260 0.00187 2.10742 A18 2.00320 0.00374 0.00000 0.00612 0.00519 2.00839 A19 2.14364 0.00655 0.00000 -0.02321 -0.02397 2.11967 A20 2.06182 -0.00426 0.00000 0.00640 0.00544 2.06725 A21 2.06182 -0.00426 0.00000 0.00614 0.00544 2.06725 A22 2.07967 -0.00128 0.00000 -0.00258 -0.00212 2.07754 A23 2.10555 -0.00135 0.00000 0.00198 0.00187 2.10742 A24 2.00320 0.00374 0.00000 0.00568 0.00519 2.00839 A25 1.55269 0.01339 0.00000 0.04244 0.04343 1.59612 A26 1.76771 0.00155 0.00000 -0.01477 -0.01549 1.75222 A27 1.80543 -0.01808 0.00000 -0.03995 -0.04024 1.76519 A28 1.55269 0.01339 0.00000 0.04244 0.04343 1.59612 A29 1.80543 -0.01808 0.00000 -0.03995 -0.04024 1.76519 A30 1.76771 0.00155 0.00000 -0.01477 -0.01549 1.75222 D1 -2.88992 -0.01461 0.00000 -0.06767 -0.06985 -2.95977 D2 0.44617 -0.00215 0.00000 -0.00397 -0.00389 0.44228 D3 -0.22580 -0.01100 0.00000 -0.05416 -0.05668 -0.28248 D4 3.11029 0.00146 0.00000 0.00954 0.00928 3.11958 D5 -1.60404 0.02434 0.00000 0.07744 0.07844 -1.52560 D6 2.88992 0.01461 0.00000 0.07111 0.06985 2.95977 D7 0.22580 0.01100 0.00000 0.05391 0.05668 0.28248 D8 1.34306 0.01188 0.00000 0.01371 0.01247 1.35553 D9 -0.44617 0.00215 0.00000 0.00739 0.00389 -0.44228 D10 -3.11029 -0.00146 0.00000 -0.00982 -0.00928 -3.11958 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09055 0.00013 0.00000 0.00382 0.00361 2.09416 D13 -2.11314 -0.00175 0.00000 -0.01005 -0.00987 -2.12302 D14 2.11314 0.00175 0.00000 0.01005 0.00987 2.12302 D15 -2.07949 0.00187 0.00000 0.01386 0.01349 -2.06601 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09055 -0.00013 0.00000 -0.00382 -0.00361 -2.09416 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07949 -0.00187 0.00000 -0.01386 -0.01349 2.06601 D20 1.60404 -0.02434 0.00000 -0.07744 -0.07844 1.52560 D21 -1.34306 -0.01188 0.00000 -0.01371 -0.01247 -1.35553 D22 -0.22580 -0.01100 0.00000 -0.05391 -0.05668 -0.28248 D23 3.11029 0.00146 0.00000 0.00982 0.00928 3.11958 D24 -2.88992 -0.01461 0.00000 -0.07111 -0.06985 -2.95977 D25 0.44617 -0.00215 0.00000 -0.00739 -0.00389 0.44228 D26 0.22580 0.01100 0.00000 0.05416 0.05668 0.28248 D27 2.88992 0.01461 0.00000 0.06767 0.06985 2.95977 D28 -3.11029 -0.00146 0.00000 -0.00954 -0.00928 -3.11958 D29 -0.44617 0.00215 0.00000 0.00397 0.00389 -0.44228 D30 1.60404 -0.02434 0.00000 -0.07624 -0.07844 1.52560 D31 -1.34306 -0.01188 0.00000 -0.01254 -0.01247 -1.35553 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09055 -0.00013 0.00000 -0.00395 -0.00361 -2.09416 D34 2.11314 0.00175 0.00000 0.00999 0.00987 2.12302 D35 -2.11314 -0.00175 0.00000 -0.00999 -0.00987 -2.12302 D36 2.07949 -0.00187 0.00000 -0.01394 -0.01349 2.06601 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09055 0.00013 0.00000 0.00395 0.00361 2.09416 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07949 0.00187 0.00000 0.01394 0.01349 -2.06601 D41 -1.60404 0.02434 0.00000 0.07624 0.07844 -1.52560 D42 1.34306 0.01188 0.00000 0.01254 0.01247 1.35553 Item Value Threshold Converged? Maximum Force 0.024338 0.000450 NO RMS Force 0.010301 0.000300 NO Maximum Displacement 0.133488 0.001800 NO RMS Displacement 0.042710 0.001200 NO Predicted change in Energy=-1.501963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019204 0.520390 2.363024 2 6 0 -1.643515 0.656892 2.441347 3 6 0 -0.842125 0.553658 1.316889 4 6 0 -0.685941 -1.764947 1.568184 5 6 0 -1.482645 -1.731271 2.700181 6 6 0 -2.863020 -1.798215 2.614318 7 1 0 -3.644385 0.764795 3.202607 8 1 0 -1.177241 0.602629 3.409969 9 1 0 -1.041645 -1.410338 3.628139 10 1 0 -3.313399 -2.137406 1.697896 11 1 0 -3.462282 -1.938589 3.495605 12 1 0 -3.497359 0.593542 1.401910 13 1 0 0.197636 0.823505 1.356430 14 1 0 -1.295586 0.627188 0.343910 15 1 0 -1.111627 -2.103760 0.639895 16 1 0 0.379739 -1.879879 1.649428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384662 0.000000 3 C 2.415611 1.384662 0.000000 4 C 3.361346 2.746755 2.337407 0.000000 5 C 2.746755 2.407528 2.746755 1.384662 0.000000 6 C 2.337407 2.746755 3.361346 2.415611 1.384662 7 H 1.074935 2.143511 3.384253 4.221767 3.340044 8 H 2.120303 1.076376 2.120303 3.039566 2.458488 9 H 3.039566 2.458488 3.039566 2.120303 1.076376 10 H 2.755508 3.339062 3.673443 2.656894 2.126307 11 H 2.743289 3.340044 4.221767 3.384253 2.143511 12 H 1.075975 2.126307 2.656894 3.673443 3.339062 13 H 3.384253 2.143511 1.074935 2.743289 3.340044 14 H 2.656894 2.126307 1.075975 2.755508 3.339062 15 H 3.673443 3.339062 2.755508 1.075975 2.126307 16 H 4.221767 3.340044 2.743289 1.074935 2.143511 6 7 8 9 10 6 C 0.000000 7 H 2.743289 0.000000 8 H 3.039566 2.481148 0.000000 9 H 2.120303 3.418558 2.029291 0.000000 10 H 1.075975 3.285799 3.873262 3.068441 0.000000 11 H 1.074935 2.725306 3.418558 2.481148 1.814787 12 H 2.755508 1.814787 3.068441 3.873262 2.753094 13 H 4.221767 4.262973 2.481148 3.418558 4.605536 14 H 3.673443 3.702424 3.068441 3.873262 3.680737 15 H 2.656894 4.605536 3.873262 3.068441 2.443011 16 H 3.384253 5.059667 3.418558 2.481148 3.702424 11 12 13 14 15 11 H 0.000000 12 H 3.285799 0.000000 13 H 5.059667 3.702424 0.000000 14 H 4.605536 2.443011 1.814787 0.000000 15 H 3.702424 3.680737 3.285799 2.753094 0.000000 16 H 4.262973 4.605536 2.725306 3.285799 1.814787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207805 1.168703 -0.204819 2 6 0 0.000000 1.203764 0.471395 3 6 0 1.207805 1.168703 -0.204819 4 6 0 1.207805 -1.168703 -0.204819 5 6 0 0.000000 -1.203764 0.471395 6 6 0 -1.207805 -1.168703 -0.204819 7 1 0 -2.131487 1.362653 0.309653 8 1 0 0.000000 1.014646 1.531026 9 1 0 0.000000 -1.014646 1.531026 10 1 0 -1.221505 -1.376547 -1.260440 11 1 0 -2.131487 -1.362653 0.309653 12 1 0 -1.221505 1.376547 -1.260440 13 1 0 2.131487 1.362653 0.309653 14 1 0 1.221505 1.376547 -1.260440 15 1 0 1.221505 -1.376547 -1.260440 16 1 0 2.131487 -1.362653 0.309653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4641523 3.7052821 2.3850960 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8681150811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.566519067 A.U. after 10 cycles Convg = 0.7629D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014260678 -0.002127202 0.005689189 2 6 -0.013027071 0.041610482 -0.025786979 3 6 -0.004412155 -0.002412544 0.014661900 4 6 -0.004903226 0.004877585 0.013871782 5 6 -0.007024223 -0.047504046 -0.016128576 6 6 0.013769607 0.005162927 0.004899071 7 1 0.001673576 -0.007060413 0.001357088 8 1 -0.001556440 0.011501572 -0.002873296 9 1 0.000023428 -0.011952161 -0.000331336 10 1 0.000344483 0.003301064 0.000078480 11 1 0.000703181 0.007345461 -0.000204248 12 1 0.000777879 -0.003132872 0.000775803 13 1 0.000189460 -0.007083092 0.002070239 14 1 0.000197577 -0.003141739 0.001054651 15 1 -0.000235819 0.003292196 0.000357328 16 1 -0.000780935 0.007322782 0.000508903 ------------------------------------------------------------------- Cartesian Forces: Max 0.047504046 RMS 0.011762608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019893911 RMS 0.008134123 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 Eigenvalues --- 0.04532 0.01252 0.01763 0.02018 0.02417 Eigenvalues --- 0.03709 0.00653 0.04663 0.05831 0.05885 Eigenvalues --- 0.06047 0.06155 0.06708 0.07333 0.07450 Eigenvalues --- 0.07646 0.07712 0.07772 0.07947 0.08493 Eigenvalues --- 0.09011 0.09579 0.13210 0.15416 0.15448 Eigenvalues --- 0.16403 0.17746 0.33949 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36067 0.36368 0.39156 0.40435 0.41217 Eigenvalues --- 0.43602 0.552751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00007 0.00000 0.00000 -0.00007 0.00000 R6 R7 R8 R9 R10 1 0.44154 0.00000 0.00000 -0.00007 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00007 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44154 0.00755 -0.04320 -0.03307 0.00000 A5 A6 A7 A8 A9 1 0.01141 -0.01141 -0.08440 -0.00755 0.04320 A10 A11 A12 A13 A14 1 -0.11501 0.04694 0.03307 -0.08440 0.04694 A15 A16 A17 A18 A19 1 -0.11501 0.04320 -0.00755 0.03307 0.00000 A20 A21 A22 A23 A24 1 -0.01141 0.01141 -0.04320 0.00755 -0.03307 A25 A26 A27 A28 A29 1 0.08440 0.11501 -0.04694 0.08440 -0.04694 A30 D1 D2 D3 D4 1 0.11501 0.23566 0.23731 0.05969 0.06134 D5 D6 D7 D8 D9 1 0.04727 0.23566 0.05969 0.04892 0.23731 D10 D11 D12 D13 D14 1 0.06134 0.00000 0.03075 0.04368 -0.04368 D15 D16 D17 D18 D19 1 -0.01293 0.00000 -0.03075 0.00000 0.01293 D20 D21 D22 D23 D24 1 -0.04727 -0.04892 -0.05969 -0.06134 -0.23566 D25 D26 D27 D28 D29 1 -0.23731 -0.05969 -0.23566 -0.06134 -0.23731 D30 D31 D32 D33 D34 1 0.04727 0.04892 0.00000 0.03075 0.04368 D35 D36 D37 D38 D39 1 -0.04368 -0.01293 0.00000 -0.03075 0.00000 D40 D41 D42 1 0.01293 -0.04727 -0.04892 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9030 Tangent TS vect // Eig F Eigenval 1 R1 0.06590 0.00007 0.00000 0.04532 2 R2 0.00416 0.00000 -0.02868 0.01252 3 R3 0.00345 0.00000 0.00000 0.01763 4 R4 -0.06590 -0.00007 0.00000 0.02018 5 R5 0.00000 0.00000 0.00678 0.02417 6 R6 0.57304 0.44154 0.00000 0.03709 7 R7 -0.00416 0.00000 0.00000 0.00653 8 R8 -0.00345 0.00000 0.00000 0.04663 9 R9 -0.06590 -0.00007 0.00000 0.05831 10 R10 -0.00345 0.00000 0.00000 0.05885 11 R11 -0.00416 0.00000 -0.01671 0.06047 12 R12 0.06590 0.00007 0.00000 0.06155 13 R13 0.00000 0.00000 0.00000 0.06708 14 R14 0.00345 0.00000 -0.00683 0.07333 15 R15 0.00416 0.00000 0.00000 0.07450 16 R16 -0.57304 -0.44154 0.00000 0.07646 17 A1 -0.03146 0.00755 0.00000 0.07712 18 A2 -0.02147 -0.04320 0.00503 0.07772 19 A3 -0.02032 -0.03307 0.00000 0.07947 20 A4 0.00000 0.00000 0.00000 0.08493 21 A5 -0.01289 0.01141 0.00585 0.09011 22 A6 0.01289 -0.01141 0.00000 0.09579 23 A7 -0.10890 -0.08440 0.00000 0.13210 24 A8 0.03146 -0.00755 0.00000 0.15416 25 A9 0.02147 0.04320 0.00000 0.15448 26 A10 -0.04121 -0.11501 -0.02536 0.16403 27 A11 -0.01174 0.04694 0.00000 0.17746 28 A12 0.02032 0.03307 0.01347 0.33949 29 A13 -0.10890 -0.08440 -0.00216 0.36029 30 A14 -0.01174 0.04694 0.00000 0.36030 31 A15 -0.04121 -0.11501 0.00000 0.36030 32 A16 0.02147 0.04320 0.00000 0.36030 33 A17 0.03146 -0.00755 0.00000 0.36062 34 A18 0.02032 0.03307 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01289 -0.01141 -0.00300 0.36067 37 A21 -0.01289 0.01141 0.00000 0.36368 38 A22 -0.02147 -0.04320 0.00000 0.39156 39 A23 -0.03146 0.00755 -0.00119 0.40435 40 A24 -0.02032 -0.03307 0.00000 0.41217 41 A25 0.10890 0.08440 0.00000 0.43602 42 A26 0.04121 0.11501 -0.06107 0.55275 43 A27 0.01174 -0.04694 0.000001000.00000 44 A28 0.10890 0.08440 0.000001000.00000 45 A29 0.01174 -0.04694 0.000001000.00000 46 A30 0.04121 0.11501 0.000001000.00000 47 D1 0.17138 0.23566 0.000001000.00000 48 D2 0.16952 0.23731 0.000001000.00000 49 D3 -0.01199 0.05969 0.000001000.00000 50 D4 -0.01385 0.06134 0.000001000.00000 51 D5 0.06099 0.04727 0.000001000.00000 52 D6 0.17138 0.23566 0.000001000.00000 53 D7 -0.01199 0.05969 0.000001000.00000 54 D8 0.05913 0.04892 0.000001000.00000 55 D9 0.16952 0.23731 0.000001000.00000 56 D10 -0.01385 0.06134 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00592 0.03075 0.000001000.00000 59 D13 -0.00125 0.04368 0.000001000.00000 60 D14 0.00125 -0.04368 0.000001000.00000 61 D15 -0.00467 -0.01293 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00592 -0.03075 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00467 0.01293 0.000001000.00000 66 D20 -0.06099 -0.04727 0.000001000.00000 67 D21 -0.05913 -0.04892 0.000001000.00000 68 D22 0.01199 -0.05969 0.000001000.00000 69 D23 0.01385 -0.06134 0.000001000.00000 70 D24 -0.17138 -0.23566 0.000001000.00000 71 D25 -0.16952 -0.23731 0.000001000.00000 72 D26 0.01199 -0.05969 0.000001000.00000 73 D27 -0.17138 -0.23566 0.000001000.00000 74 D28 0.01385 -0.06134 0.000001000.00000 75 D29 -0.16952 -0.23731 0.000001000.00000 76 D30 0.06099 0.04727 0.000001000.00000 77 D31 0.05913 0.04892 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00592 0.03075 0.000001000.00000 80 D34 -0.00125 0.04368 0.000001000.00000 81 D35 0.00125 -0.04368 0.000001000.00000 82 D36 -0.00467 -0.01293 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00592 -0.03075 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00467 0.01293 0.000001000.00000 87 D41 -0.06099 -0.04727 0.000001000.00000 88 D42 -0.05913 -0.04892 0.000001000.00000 RFO step: Lambda0=4.532031802D-02 Lambda=-3.29685857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.04432694 RMS(Int)= 0.00123887 Iteration 2 RMS(Cart)= 0.00163656 RMS(Int)= 0.00033185 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00033184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61663 -0.01547 0.00000 -0.00386 -0.00386 2.61277 R2 2.03133 -0.00152 0.00000 -0.00149 -0.00149 2.02985 R3 2.03330 -0.00125 0.00000 -0.00141 -0.00141 2.03189 R4 2.61663 -0.01547 0.00000 -0.00386 -0.00386 2.61277 R5 2.03406 -0.00384 0.00000 0.00117 0.00117 2.03522 R6 4.41706 0.01419 0.00000 -0.09244 -0.09243 4.32463 R7 2.03133 -0.00152 0.00000 -0.00149 -0.00149 2.02985 R8 2.03330 -0.00125 0.00000 -0.00141 -0.00141 2.03189 R9 2.61663 -0.01547 0.00000 -0.00386 -0.00386 2.61277 R10 2.03330 -0.00125 0.00000 -0.00141 -0.00141 2.03189 R11 2.03133 -0.00152 0.00000 -0.00149 -0.00149 2.02985 R12 2.61663 -0.01547 0.00000 -0.00386 -0.00386 2.61277 R13 2.03406 -0.00384 0.00000 0.00117 0.00117 2.03522 R14 2.03330 -0.00125 0.00000 -0.00141 -0.00141 2.03189 R15 2.03133 -0.00152 0.00000 -0.00149 -0.00149 2.02985 R16 4.41706 0.01419 0.00000 -0.09243 -0.09243 4.32463 A1 2.10742 -0.00111 0.00000 0.00198 0.00187 2.10929 A2 2.07754 -0.00071 0.00000 -0.00218 -0.00163 2.07592 A3 2.00839 0.00259 0.00000 0.00533 0.00477 2.01316 A4 2.11967 0.00621 0.00000 -0.01738 -0.01776 2.10191 A5 2.06725 -0.00416 0.00000 0.00239 0.00188 2.06913 A6 2.06725 -0.00416 0.00000 0.00239 0.00188 2.06913 A7 1.59612 0.01095 0.00000 0.04457 0.04517 1.64129 A8 2.10742 -0.00111 0.00000 0.00198 0.00187 2.10929 A9 2.07754 -0.00071 0.00000 -0.00218 -0.00163 2.07592 A10 1.75222 0.00147 0.00000 -0.01101 -0.01156 1.74066 A11 1.76519 -0.01477 0.00000 -0.04681 -0.04701 1.71818 A12 2.00839 0.00259 0.00000 0.00533 0.00477 2.01316 A13 1.59612 0.01095 0.00000 0.04457 0.04517 1.64129 A14 1.76519 -0.01477 0.00000 -0.04681 -0.04701 1.71818 A15 1.75222 0.00147 0.00000 -0.01101 -0.01156 1.74066 A16 2.07754 -0.00071 0.00000 -0.00218 -0.00163 2.07592 A17 2.10742 -0.00111 0.00000 0.00198 0.00187 2.10929 A18 2.00839 0.00259 0.00000 0.00533 0.00477 2.01316 A19 2.11967 0.00621 0.00000 -0.01738 -0.01776 2.10191 A20 2.06725 -0.00416 0.00000 0.00239 0.00188 2.06913 A21 2.06725 -0.00416 0.00000 0.00239 0.00188 2.06913 A22 2.07754 -0.00071 0.00000 -0.00218 -0.00163 2.07592 A23 2.10742 -0.00111 0.00000 0.00198 0.00187 2.10929 A24 2.00839 0.00259 0.00000 0.00533 0.00477 2.01316 A25 1.59612 0.01095 0.00000 0.04456 0.04517 1.64129 A26 1.75222 0.00147 0.00000 -0.01101 -0.01156 1.74066 A27 1.76519 -0.01477 0.00000 -0.04681 -0.04701 1.71818 A28 1.59612 0.01095 0.00000 0.04456 0.04517 1.64129 A29 1.76519 -0.01477 0.00000 -0.04681 -0.04701 1.71818 A30 1.75222 0.00147 0.00000 -0.01101 -0.01156 1.74066 D1 -2.95977 -0.01160 0.00000 -0.06385 -0.06357 -3.02334 D2 0.44228 -0.00165 0.00000 -0.00886 -0.00879 0.43350 D3 -0.28248 -0.00905 0.00000 -0.05002 -0.04999 -0.33246 D4 3.11958 0.00091 0.00000 0.00497 0.00480 3.12438 D5 -1.52560 0.01989 0.00000 0.07870 0.07849 -1.44711 D6 2.95977 0.01160 0.00000 0.06384 0.06357 3.02334 D7 0.28248 0.00905 0.00000 0.05002 0.04999 0.33246 D8 1.35553 0.00994 0.00000 0.02372 0.02370 1.37923 D9 -0.44228 0.00165 0.00000 0.00886 0.00879 -0.43350 D10 -3.11958 -0.00091 0.00000 -0.00497 -0.00480 -3.12438 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09416 -0.00019 0.00000 0.00185 0.00129 2.09545 D13 -2.12302 -0.00160 0.00000 -0.01076 -0.01079 -2.13381 D14 2.12302 0.00160 0.00000 0.01076 0.01079 2.13381 D15 -2.06601 0.00141 0.00000 0.01261 0.01208 -2.05393 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09416 0.00019 0.00000 -0.00185 -0.00129 -2.09545 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06601 -0.00141 0.00000 -0.01261 -0.01208 2.05393 D20 1.52560 -0.01989 0.00000 -0.07870 -0.07849 1.44711 D21 -1.35553 -0.00994 0.00000 -0.02372 -0.02370 -1.37923 D22 -0.28248 -0.00905 0.00000 -0.05002 -0.04999 -0.33246 D23 3.11958 0.00091 0.00000 0.00497 0.00480 3.12438 D24 -2.95977 -0.01160 0.00000 -0.06384 -0.06357 -3.02334 D25 0.44228 -0.00165 0.00000 -0.00886 -0.00879 0.43350 D26 0.28248 0.00905 0.00000 0.05002 0.04999 0.33246 D27 2.95977 0.01160 0.00000 0.06385 0.06357 3.02334 D28 -3.11958 -0.00091 0.00000 -0.00497 -0.00480 -3.12438 D29 -0.44228 0.00165 0.00000 0.00886 0.00879 -0.43350 D30 1.52560 -0.01989 0.00000 -0.07870 -0.07849 1.44711 D31 -1.35553 -0.00994 0.00000 -0.02372 -0.02370 -1.37923 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09416 0.00019 0.00000 -0.00185 -0.00129 -2.09545 D34 2.12302 0.00160 0.00000 0.01076 0.01079 2.13381 D35 -2.12302 -0.00160 0.00000 -0.01076 -0.01079 -2.13381 D36 2.06601 -0.00141 0.00000 -0.01261 -0.01208 2.05393 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09416 -0.00019 0.00000 0.00185 0.00129 2.09545 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06601 0.00141 0.00000 0.01261 0.01208 -2.05393 D41 -1.52560 0.01989 0.00000 0.07870 0.07849 -1.44711 D42 1.35553 0.00994 0.00000 0.02372 0.02370 1.37923 Item Value Threshold Converged? Maximum Force 0.019894 0.000450 NO RMS Force 0.008134 0.000300 NO Maximum Displacement 0.160241 0.001800 NO RMS Displacement 0.044468 0.001200 NO Predicted change in Energy=-1.266546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008966 0.496692 2.365492 2 6 0 -1.642937 0.695369 2.443772 3 6 0 -0.846004 0.529745 1.326141 4 6 0 -0.693089 -1.740341 1.572177 5 6 0 -1.477007 -1.767921 2.710748 6 6 0 -2.856050 -1.773393 2.611528 7 1 0 -3.647705 0.726928 3.197837 8 1 0 -1.176391 0.687425 3.414434 9 1 0 -1.029626 -1.491352 3.650574 10 1 0 -3.309610 -2.063977 1.680955 11 1 0 -3.470524 -1.903393 3.482916 12 1 0 -3.483626 0.519356 1.400968 13 1 0 0.196926 0.785678 1.350406 14 1 0 -1.303056 0.552678 0.353156 15 1 0 -1.129040 -2.030656 0.633142 16 1 0 0.374107 -1.844643 1.635485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382619 0.000000 3 C 2.399947 1.382619 0.000000 4 C 3.316165 2.755825 2.288494 0.000000 5 C 2.755825 2.483265 2.755825 1.382619 0.000000 6 C 2.288494 2.755825 3.316165 2.399947 1.382619 7 H 1.074148 2.142126 3.375152 4.178509 3.342672 8 H 2.120139 1.076993 2.120139 3.085699 2.571822 9 H 3.085699 2.571822 3.085699 2.120139 1.076993 10 H 2.667584 3.312654 3.594807 2.638704 2.122865 11 H 2.687393 3.342672 4.178509 3.375152 2.142126 12 H 1.075231 2.122865 2.638704 3.594807 3.312654 13 H 3.375152 2.142126 1.074148 2.687393 3.342672 14 H 2.638704 2.122865 1.075231 2.667584 3.312654 15 H 3.594807 3.312654 2.667584 1.075231 2.122865 16 H 4.178509 3.342672 2.687393 1.074148 2.142126 6 7 8 9 10 6 C 0.000000 7 H 2.687393 0.000000 8 H 3.085699 2.481102 0.000000 9 H 2.120139 3.461224 2.196445 0.000000 10 H 1.075231 3.194431 3.889189 3.066860 0.000000 11 H 1.074148 2.651651 3.461224 2.481102 1.816245 12 H 2.667584 1.816245 3.066860 3.889189 2.604282 13 H 4.178509 4.265869 2.481102 3.461224 4.530518 14 H 3.594807 3.690522 3.066860 3.889189 3.554742 15 H 2.638704 4.530518 3.889189 3.066860 2.419485 16 H 3.375152 5.022837 3.461224 2.481102 3.690522 11 12 13 14 15 11 H 0.000000 12 H 3.194431 0.000000 13 H 5.022837 3.690522 0.000000 14 H 4.530518 2.419485 1.816245 0.000000 15 H 3.690522 3.554742 3.194431 2.604282 0.000000 16 H 4.265869 4.530518 2.651651 3.194431 1.816245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199974 1.144247 -0.204356 2 6 0 0.000000 1.241632 0.475507 3 6 0 1.199974 1.144247 -0.204356 4 6 0 1.199974 -1.144247 -0.204356 5 6 0 0.000000 -1.241632 0.475507 6 6 0 -1.199974 -1.144247 -0.204356 7 1 0 -2.132934 1.325825 0.296051 8 1 0 0.000000 1.098222 1.542909 9 1 0 0.000000 -1.098222 1.542909 10 1 0 -1.209742 -1.302141 -1.267886 11 1 0 -2.132934 -1.325825 0.296051 12 1 0 -1.209742 1.302141 -1.267886 13 1 0 2.132934 1.325825 0.296051 14 1 0 1.209742 1.302141 -1.267886 15 1 0 1.209742 -1.302141 -1.267886 16 1 0 2.132934 -1.325825 0.296051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4957635 3.7365081 2.4116717 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5451954349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.579188852 A.U. after 10 cycles Convg = 0.7721D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010067262 -0.003439559 0.007260962 2 6 -0.011368020 0.028021977 -0.022766509 3 6 -0.000533765 -0.003601555 0.012354991 4 6 -0.001183943 0.006050583 0.011308874 5 6 -0.007224722 -0.033486838 -0.016100066 6 6 0.009417084 0.006212579 0.006214845 7 1 0.001243504 -0.004761474 0.001090679 8 1 -0.001464446 0.009643770 -0.002740931 9 1 -0.000133578 -0.010113468 -0.000599604 10 1 -0.000029055 0.001758347 0.000332432 11 1 0.000585532 0.005006360 0.000032022 12 1 0.000199521 -0.001634945 0.000700204 13 1 0.000193014 -0.004777527 0.001595463 14 1 0.000462573 -0.001630925 0.000573801 15 1 0.000233997 0.001762366 0.000206030 16 1 -0.000464958 0.004990308 0.000536806 ------------------------------------------------------------------- Cartesian Forces: Max 0.033486838 RMS 0.008954658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015310097 RMS 0.006045715 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 Eigenvalues --- 0.04462 0.01590 0.01703 0.02050 0.02721 Eigenvalues --- 0.03870 0.00639 0.04870 0.05779 0.05913 Eigenvalues --- 0.06219 0.06307 0.06912 0.07146 0.07362 Eigenvalues --- 0.07664 0.07693 0.07799 0.07831 0.08713 Eigenvalues --- 0.09248 0.09289 0.13770 0.15160 0.15186 Eigenvalues --- 0.16343 0.17941 0.33833 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36067 0.36368 0.39177 0.40469 0.41178 Eigenvalues --- 0.43564 0.545731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00012 0.00000 0.00000 -0.00012 0.00000 R6 R7 R8 R9 R10 1 0.42152 0.00000 0.00000 -0.00012 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00012 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.42152 0.01961 -0.04795 -0.03595 0.00000 A5 A6 A7 A8 A9 1 0.01401 -0.01401 -0.08086 -0.01961 0.04795 A10 A11 A12 A13 A14 1 -0.11535 0.05122 0.03595 -0.08086 0.05122 A15 A16 A17 A18 A19 1 -0.11535 0.04795 -0.01961 0.03595 0.00000 A20 A21 A22 A23 A24 1 -0.01401 0.01401 -0.04795 0.01961 -0.03595 A25 A26 A27 A28 A29 1 0.08086 0.11535 -0.05122 0.08086 -0.05122 A30 D1 D2 D3 D4 1 0.11535 0.23815 0.24064 0.06742 0.06991 D5 D6 D7 D8 D9 1 0.04593 0.23815 0.06742 0.04841 0.24064 D10 D11 D12 D13 D14 1 0.06991 0.00000 0.04054 0.06237 -0.06237 D15 D16 D17 D18 D19 1 -0.02183 0.00000 -0.04054 0.00000 0.02183 D20 D21 D22 D23 D24 1 -0.04593 -0.04841 -0.06742 -0.06991 -0.23815 D25 D26 D27 D28 D29 1 -0.24064 -0.06742 -0.23815 -0.06991 -0.24064 D30 D31 D32 D33 D34 1 0.04593 0.04841 0.00000 0.04054 0.06237 D35 D36 D37 D38 D39 1 -0.06237 -0.02183 0.00000 -0.04054 0.00000 D40 D41 D42 1 0.02183 -0.04593 -0.04841 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8798 Tangent TS vect // Eig F Eigenval 1 R1 0.06585 0.00012 0.00000 0.04462 2 R2 0.00416 0.00000 -0.02244 0.01590 3 R3 0.00346 0.00000 0.00000 0.01703 4 R4 -0.06585 -0.00012 0.00000 0.02050 5 R5 0.00000 0.00000 0.01324 0.02721 6 R6 0.57336 0.42152 0.00000 0.03870 7 R7 -0.00416 0.00000 0.00000 0.00639 8 R8 -0.00346 0.00000 0.00000 0.04870 9 R9 -0.06585 -0.00012 0.00000 0.05779 10 R10 -0.00346 0.00000 0.00000 0.05913 11 R11 -0.00416 0.00000 -0.01343 0.06219 12 R12 0.06585 0.00012 0.00000 0.06307 13 R13 0.00000 0.00000 0.00000 0.06912 14 R14 0.00346 0.00000 -0.00707 0.07146 15 R15 0.00416 0.00000 0.00000 0.07362 16 R16 -0.57336 -0.42152 0.00000 0.07664 17 A1 -0.03283 0.01961 0.00000 0.07693 18 A2 -0.01971 -0.04795 -0.00117 0.07799 19 A3 -0.01868 -0.03595 0.00000 0.07831 20 A4 0.00000 0.00000 0.00000 0.08713 21 A5 -0.01274 0.01401 0.00000 0.09248 22 A6 0.01274 -0.01401 0.00510 0.09289 23 A7 -0.10822 -0.08086 0.00000 0.13770 24 A8 0.03283 -0.01961 0.00000 0.15160 25 A9 0.01971 0.04795 0.00000 0.15186 26 A10 -0.04116 -0.11535 -0.01728 0.16343 27 A11 -0.01230 0.05122 0.00000 0.17941 28 A12 0.01868 0.03595 0.01119 0.33833 29 A13 -0.10822 -0.08086 -0.00129 0.36029 30 A14 -0.01230 0.05122 0.00000 0.36030 31 A15 -0.04116 -0.11535 0.00000 0.36030 32 A16 0.01971 0.04795 0.00000 0.36030 33 A17 0.03283 -0.01961 0.00000 0.36062 34 A18 0.01868 0.03595 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01274 -0.01401 -0.00185 0.36067 37 A21 -0.01274 0.01401 0.00000 0.36368 38 A22 -0.01971 -0.04795 0.00000 0.39177 39 A23 -0.03283 0.01961 -0.00372 0.40469 40 A24 -0.01868 -0.03595 0.00000 0.41178 41 A25 0.10822 0.08086 0.00000 0.43564 42 A26 0.04116 0.11535 -0.04286 0.54573 43 A27 0.01230 -0.05122 0.000001000.00000 44 A28 0.10822 0.08086 0.000001000.00000 45 A29 0.01230 -0.05122 0.000001000.00000 46 A30 0.04116 0.11535 0.000001000.00000 47 D1 0.17150 0.23815 0.000001000.00000 48 D2 0.16924 0.24064 0.000001000.00000 49 D3 -0.01183 0.06742 0.000001000.00000 50 D4 -0.01409 0.06991 0.000001000.00000 51 D5 0.06146 0.04593 0.000001000.00000 52 D6 0.17150 0.23815 0.000001000.00000 53 D7 -0.01183 0.06742 0.000001000.00000 54 D8 0.05920 0.04841 0.000001000.00000 55 D9 0.16924 0.24064 0.000001000.00000 56 D10 -0.01409 0.06991 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00485 0.04054 0.000001000.00000 59 D13 0.00076 0.06237 0.000001000.00000 60 D14 -0.00076 -0.06237 0.000001000.00000 61 D15 -0.00561 -0.02183 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00485 -0.04054 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00561 0.02183 0.000001000.00000 66 D20 -0.06146 -0.04593 0.000001000.00000 67 D21 -0.05920 -0.04841 0.000001000.00000 68 D22 0.01183 -0.06742 0.000001000.00000 69 D23 0.01409 -0.06991 0.000001000.00000 70 D24 -0.17150 -0.23815 0.000001000.00000 71 D25 -0.16924 -0.24064 0.000001000.00000 72 D26 0.01183 -0.06742 0.000001000.00000 73 D27 -0.17150 -0.23815 0.000001000.00000 74 D28 0.01409 -0.06991 0.000001000.00000 75 D29 -0.16924 -0.24064 0.000001000.00000 76 D30 0.06146 0.04593 0.000001000.00000 77 D31 0.05920 0.04841 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00485 0.04054 0.000001000.00000 80 D34 0.00076 0.06237 0.000001000.00000 81 D35 -0.00076 -0.06237 0.000001000.00000 82 D36 -0.00561 -0.02183 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00485 -0.04054 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00561 0.02183 0.000001000.00000 87 D41 -0.06146 -0.04593 0.000001000.00000 88 D42 -0.05920 -0.04841 0.000001000.00000 RFO step: Lambda0=4.461591974D-02 Lambda=-2.40759653D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04407994 RMS(Int)= 0.00107144 Iteration 2 RMS(Cart)= 0.00160245 RMS(Int)= 0.00023460 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00023460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61277 -0.00984 0.00000 -0.00091 -0.00091 2.61186 R2 2.02985 -0.00091 0.00000 -0.00097 -0.00097 2.02888 R3 2.03189 -0.00075 0.00000 -0.00088 -0.00088 2.03101 R4 2.61277 -0.00984 0.00000 -0.00091 -0.00091 2.61186 R5 2.03522 -0.00318 0.00000 0.00035 0.00035 2.03557 R6 4.32463 0.00898 0.00000 -0.10052 -0.10051 4.22411 R7 2.02985 -0.00091 0.00000 -0.00097 -0.00097 2.02888 R8 2.03189 -0.00075 0.00000 -0.00088 -0.00088 2.03101 R9 2.61277 -0.00984 0.00000 -0.00091 -0.00091 2.61186 R10 2.03189 -0.00075 0.00000 -0.00088 -0.00088 2.03101 R11 2.02985 -0.00091 0.00000 -0.00097 -0.00097 2.02888 R12 2.61277 -0.00984 0.00000 -0.00091 -0.00091 2.61186 R13 2.03522 -0.00318 0.00000 0.00035 0.00035 2.03557 R14 2.03189 -0.00075 0.00000 -0.00088 -0.00088 2.03101 R15 2.02985 -0.00091 0.00000 -0.00097 -0.00097 2.02888 R16 4.32463 0.00898 0.00000 -0.10051 -0.10051 4.22411 A1 2.10929 -0.00095 0.00000 0.00052 0.00035 2.10963 A2 2.07592 -0.00021 0.00000 -0.00124 -0.00065 2.07527 A3 2.01316 0.00153 0.00000 0.00225 0.00185 2.01501 A4 2.10191 0.00657 0.00000 -0.00499 -0.00527 2.09664 A5 2.06913 -0.00419 0.00000 -0.00326 -0.00352 2.06561 A6 2.06913 -0.00419 0.00000 -0.00326 -0.00352 2.06561 A7 1.64129 0.00812 0.00000 0.04416 0.04405 1.68534 A8 2.10929 -0.00095 0.00000 0.00052 0.00035 2.10963 A9 2.07592 -0.00021 0.00000 -0.00124 -0.00065 2.07527 A10 1.74066 0.00157 0.00000 -0.00498 -0.00514 1.73551 A11 1.71818 -0.01102 0.00000 -0.04484 -0.04485 1.67332 A12 2.01316 0.00153 0.00000 0.00225 0.00185 2.01501 A13 1.64129 0.00812 0.00000 0.04416 0.04405 1.68534 A14 1.71818 -0.01102 0.00000 -0.04484 -0.04485 1.67332 A15 1.74066 0.00157 0.00000 -0.00498 -0.00514 1.73551 A16 2.07592 -0.00021 0.00000 -0.00124 -0.00065 2.07527 A17 2.10929 -0.00095 0.00000 0.00052 0.00035 2.10963 A18 2.01316 0.00153 0.00000 0.00225 0.00185 2.01501 A19 2.10191 0.00657 0.00000 -0.00499 -0.00527 2.09664 A20 2.06913 -0.00419 0.00000 -0.00326 -0.00352 2.06561 A21 2.06913 -0.00419 0.00000 -0.00326 -0.00352 2.06561 A22 2.07592 -0.00021 0.00000 -0.00124 -0.00065 2.07527 A23 2.10929 -0.00095 0.00000 0.00052 0.00035 2.10963 A24 2.01316 0.00153 0.00000 0.00225 0.00185 2.01501 A25 1.64129 0.00812 0.00000 0.04416 0.04405 1.68534 A26 1.74066 0.00157 0.00000 -0.00498 -0.00514 1.73551 A27 1.71818 -0.01102 0.00000 -0.04484 -0.04485 1.67332 A28 1.64129 0.00812 0.00000 0.04416 0.04405 1.68534 A29 1.71818 -0.01102 0.00000 -0.04484 -0.04485 1.67332 A30 1.74066 0.00157 0.00000 -0.00498 -0.00514 1.73551 D1 -3.02334 -0.00852 0.00000 -0.05526 -0.05524 -3.07859 D2 0.43350 -0.00126 0.00000 -0.01371 -0.01370 0.41980 D3 -0.33246 -0.00722 0.00000 -0.05087 -0.05088 -0.38335 D4 3.12438 0.00004 0.00000 -0.00932 -0.00934 3.11504 D5 -1.44711 0.01531 0.00000 0.07742 0.07745 -1.36966 D6 3.02334 0.00852 0.00000 0.05526 0.05524 3.07859 D7 0.33246 0.00722 0.00000 0.05087 0.05088 0.38335 D8 1.37923 0.00805 0.00000 0.03587 0.03591 1.41514 D9 -0.43350 0.00126 0.00000 0.01371 0.01370 -0.41980 D10 -3.12438 -0.00004 0.00000 0.00932 0.00934 -3.11504 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09545 -0.00034 0.00000 0.00060 0.00003 2.09548 D13 -2.13381 -0.00133 0.00000 -0.01051 -0.01068 -2.14449 D14 2.13381 0.00133 0.00000 0.01051 0.01068 2.14449 D15 -2.05393 0.00099 0.00000 0.01111 0.01070 -2.04322 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09545 0.00034 0.00000 -0.00060 -0.00003 -2.09548 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05393 -0.00099 0.00000 -0.01111 -0.01070 2.04322 D20 1.44711 -0.01531 0.00000 -0.07742 -0.07745 1.36966 D21 -1.37923 -0.00805 0.00000 -0.03587 -0.03591 -1.41514 D22 -0.33246 -0.00722 0.00000 -0.05087 -0.05088 -0.38335 D23 3.12438 0.00004 0.00000 -0.00932 -0.00934 3.11504 D24 -3.02334 -0.00852 0.00000 -0.05526 -0.05524 -3.07859 D25 0.43350 -0.00126 0.00000 -0.01371 -0.01370 0.41980 D26 0.33246 0.00722 0.00000 0.05087 0.05088 0.38335 D27 3.02334 0.00852 0.00000 0.05526 0.05524 3.07859 D28 -3.12438 -0.00004 0.00000 0.00932 0.00934 -3.11504 D29 -0.43350 0.00126 0.00000 0.01371 0.01370 -0.41980 D30 1.44711 -0.01531 0.00000 -0.07742 -0.07745 1.36966 D31 -1.37923 -0.00805 0.00000 -0.03587 -0.03591 -1.41514 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09545 0.00034 0.00000 -0.00060 -0.00003 -2.09548 D34 2.13381 0.00133 0.00000 0.01051 0.01068 2.14449 D35 -2.13381 -0.00133 0.00000 -0.01051 -0.01068 -2.14449 D36 2.05393 -0.00099 0.00000 -0.01111 -0.01070 2.04322 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09545 -0.00034 0.00000 0.00060 0.00003 2.09548 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05393 0.00099 0.00000 0.01111 0.01070 -2.04322 D41 -1.44711 0.01531 0.00000 0.07742 0.07745 -1.36966 D42 1.37923 0.00805 0.00000 0.03587 0.03591 1.41514 Item Value Threshold Converged? Maximum Force 0.015310 0.000450 NO RMS Force 0.006046 0.000300 NO Maximum Displacement 0.168888 0.001800 NO RMS Displacement 0.044041 0.001200 NO Predicted change in Energy=-9.588749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003424 0.470858 2.371047 2 6 0 -1.647083 0.728535 2.436199 3 6 0 -0.844487 0.503849 1.333631 4 6 0 -0.695126 -1.713476 1.573948 5 6 0 -1.476611 -1.802189 2.710484 6 6 0 -2.854062 -1.746467 2.611365 7 1 0 -3.647225 0.694867 3.200523 8 1 0 -1.181611 0.776797 3.406413 9 1 0 -1.022837 -1.580262 3.661876 10 1 0 -3.317643 -1.990299 1.672878 11 1 0 -3.474337 -1.871723 3.478695 12 1 0 -3.481704 0.445251 1.408908 13 1 0 0.199520 0.753650 1.352077 14 1 0 -1.296219 0.478648 0.358734 15 1 0 -1.132157 -1.956902 0.622703 16 1 0 0.372408 -1.812940 1.630249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382137 0.000000 3 C 2.395481 1.382137 0.000000 4 C 3.276419 2.759187 2.235305 0.000000 5 C 2.759187 2.551245 2.759187 1.382137 0.000000 6 C 2.235305 2.759187 3.276419 2.395481 1.382137 7 H 1.073634 2.141470 3.372999 4.142554 3.344697 8 H 2.117683 1.077176 2.117683 3.129865 2.687472 9 H 3.129865 2.687472 3.129865 2.117683 1.077176 10 H 2.577493 3.281080 3.528791 2.638942 2.121653 11 H 2.633691 3.344697 4.142554 3.372999 2.141470 12 H 1.074765 2.121653 2.638942 3.528791 3.281080 13 H 3.372999 2.141470 1.073634 2.633691 3.344697 14 H 2.638942 2.121653 1.074765 2.577493 3.281080 15 H 3.528791 3.281080 2.577493 1.074765 2.121653 16 H 4.142554 3.344697 2.633691 1.073634 2.141470 6 7 8 9 10 6 C 0.000000 7 H 2.633691 0.000000 8 H 3.129865 2.475552 0.000000 9 H 2.117683 3.503780 2.376173 0.000000 10 H 1.074765 3.106838 3.901871 3.064372 0.000000 11 H 1.073634 2.587403 3.503780 2.475552 1.816477 12 H 2.577493 1.816477 3.064372 3.901871 2.455301 13 H 4.142554 4.268215 2.475552 3.503780 4.472427 14 H 3.528791 3.694557 3.064372 3.901871 3.450918 15 H 2.638942 4.472427 3.901871 3.064372 2.424939 16 H 3.372999 4.991224 3.503780 2.475552 3.694557 11 12 13 14 15 11 H 0.000000 12 H 3.106838 0.000000 13 H 4.991224 3.694557 0.000000 14 H 4.472427 2.424939 1.816477 0.000000 15 H 3.694557 3.450918 3.106838 2.455301 0.000000 16 H 4.268215 4.472427 2.587403 3.106838 1.816477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197741 1.117653 -0.201091 2 6 0 0.000000 1.275623 0.470300 3 6 0 1.197741 1.117653 -0.201091 4 6 0 1.197741 -1.117653 -0.201091 5 6 0 0.000000 -1.275623 0.470300 6 6 0 -1.197741 -1.117653 -0.201091 7 1 0 -2.134108 1.293702 0.293798 8 1 0 0.000000 1.188086 1.543913 9 1 0 0.000000 -1.188086 1.543913 10 1 0 -1.212470 -1.227650 -1.270111 11 1 0 -2.134108 -1.293702 0.293798 12 1 0 -1.212470 1.227650 -1.270111 13 1 0 2.134108 1.293702 0.293798 14 1 0 1.212470 1.227650 -1.270111 15 1 0 1.212470 -1.227650 -1.270111 16 1 0 2.134108 -1.293702 0.293798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105529 3.7834203 2.4317337 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1836246247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.588754579 A.U. after 10 cycles Convg = 0.6925D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007715183 -0.003794369 0.006743984 2 6 -0.009277956 0.018336880 -0.018724937 3 6 0.000540395 -0.003904008 0.010191630 4 6 -0.000128387 0.006024313 0.009115579 5 6 -0.006495278 -0.022973019 -0.014247691 6 6 0.007046401 0.006133952 0.005667934 7 1 0.000974313 -0.002720254 0.000831179 8 1 -0.001309560 0.008102474 -0.002467617 9 1 -0.000188321 -0.008542738 -0.000663577 10 1 -0.000186231 0.000115701 0.000526733 11 1 0.000593065 0.002939521 0.000217762 12 1 -0.000176798 -0.000024333 0.000541910 13 1 0.000107886 -0.002733494 0.001247517 14 1 0.000534041 -0.000013471 0.000200336 15 1 0.000524608 0.000126563 0.000185159 16 1 -0.000273363 0.002926281 0.000634100 ------------------------------------------------------------------- Cartesian Forces: Max 0.022973019 RMS 0.006782131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011380826 RMS 0.004421060 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04388 0.01636 0.01822 0.02074 0.02930 Eigenvalues --- 0.03985 0.00630 0.05077 0.05713 0.05913 Eigenvalues --- 0.06383 0.06574 0.06945 0.06990 0.07133 Eigenvalues --- 0.07757 0.07836 0.07842 0.07876 0.08941 Eigenvalues --- 0.08955 0.09507 0.14332 0.14965 0.14975 Eigenvalues --- 0.16142 0.18229 0.33744 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36067 0.36368 0.39182 0.40462 0.41185 Eigenvalues --- 0.43493 0.541961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00011 0.00000 0.00000 -0.00011 0.00000 R6 R7 R8 R9 R10 1 0.39584 0.00000 0.00000 -0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.39584 0.03134 -0.05359 -0.03917 0.00000 A5 A6 A7 A8 A9 1 0.01573 -0.01573 -0.07627 -0.03134 0.05359 A10 A11 A12 A13 A14 1 -0.11633 0.05563 0.03917 -0.07627 0.05563 A15 A16 A17 A18 A19 1 -0.11633 0.05359 -0.03134 0.03917 0.00000 A20 A21 A22 A23 A24 1 -0.01573 0.01573 -0.05359 0.03134 -0.03917 A25 A26 A27 A28 A29 1 0.07627 0.11633 -0.05563 0.07627 -0.05563 A30 D1 D2 D3 D4 1 0.11633 0.24087 0.24403 0.07502 0.07819 D5 D6 D7 D8 D9 1 0.04304 0.24087 0.07502 0.04620 0.24403 D10 D11 D12 D13 D14 1 0.07819 0.00000 0.05141 0.08187 -0.08187 D15 D16 D17 D18 D19 1 -0.03046 0.00000 -0.05141 0.00000 0.03046 D20 D21 D22 D23 D24 1 -0.04304 -0.04620 -0.07502 -0.07819 -0.24087 D25 D26 D27 D28 D29 1 -0.24403 -0.07502 -0.24087 -0.07819 -0.24403 D30 D31 D32 D33 D34 1 0.04304 0.04620 0.00000 0.05141 0.08187 D35 D36 D37 D38 D39 1 -0.08187 -0.03046 0.00000 -0.05141 0.00000 D40 D41 D42 1 0.03046 -0.04304 -0.04620 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8494 Tangent TS vect // Eig F Eigenval 1 R1 0.06572 0.00011 0.00000 0.04388 2 R2 0.00416 0.00000 0.00000 0.01636 3 R3 0.00346 0.00000 -0.01610 0.01822 4 R4 -0.06572 -0.00011 0.00000 0.02074 5 R5 0.00000 0.00000 0.01281 0.02930 6 R6 0.57434 0.39584 0.00000 0.03985 7 R7 -0.00416 0.00000 0.00000 0.00630 8 R8 -0.00346 0.00000 0.00000 0.05077 9 R9 -0.06572 -0.00011 0.00000 0.05713 10 R10 -0.00346 0.00000 0.00000 0.05913 11 R11 -0.00416 0.00000 0.00000 0.06383 12 R12 0.06572 0.00011 -0.00839 0.06574 13 R13 0.00000 0.00000 -0.00865 0.06945 14 R14 0.00346 0.00000 0.00000 0.06990 15 R15 0.00416 0.00000 0.00000 0.07133 16 R16 -0.57434 -0.39584 0.00000 0.07757 17 A1 -0.03487 0.03134 0.00000 0.07836 18 A2 -0.01834 -0.05359 0.00000 0.07842 19 A3 -0.01739 -0.03917 0.00105 0.07876 20 A4 0.00000 0.00000 0.00000 0.08941 21 A5 -0.01228 0.01573 0.00000 0.08955 22 A6 0.01228 -0.01573 0.00380 0.09507 23 A7 -0.10778 -0.07627 0.00000 0.14332 24 A8 0.03487 -0.03134 0.00000 0.14965 25 A9 0.01834 0.05359 0.00000 0.14975 26 A10 -0.04167 -0.11633 -0.01168 0.16142 27 A11 -0.01211 0.05563 0.00000 0.18229 28 A12 0.01739 0.03917 0.00844 0.33744 29 A13 -0.10778 -0.07627 -0.00069 0.36030 30 A14 -0.01211 0.05563 0.00000 0.36030 31 A15 -0.04167 -0.11633 0.00000 0.36030 32 A16 0.01834 0.05359 0.00000 0.36030 33 A17 0.03487 -0.03134 0.00000 0.36062 34 A18 0.01739 0.03917 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01228 -0.01573 -0.00106 0.36067 37 A21 -0.01228 0.01573 0.00000 0.36368 38 A22 -0.01834 -0.05359 0.00000 0.39182 39 A23 -0.03487 0.03134 -0.00357 0.40462 40 A24 -0.01739 -0.03917 0.00000 0.41185 41 A25 0.10778 0.07627 0.00000 0.43493 42 A26 0.04167 0.11633 -0.03023 0.54196 43 A27 0.01211 -0.05563 0.000001000.00000 44 A28 0.10778 0.07627 0.000001000.00000 45 A29 0.01211 -0.05563 0.000001000.00000 46 A30 0.04167 0.11633 0.000001000.00000 47 D1 0.17106 0.24087 0.000001000.00000 48 D2 0.16859 0.24403 0.000001000.00000 49 D3 -0.01206 0.07502 0.000001000.00000 50 D4 -0.01453 0.07819 0.000001000.00000 51 D5 0.06081 0.04304 0.000001000.00000 52 D6 0.17106 0.24087 0.000001000.00000 53 D7 -0.01206 0.07502 0.000001000.00000 54 D8 0.05834 0.04620 0.000001000.00000 55 D9 0.16859 0.24403 0.000001000.00000 56 D10 -0.01453 0.07819 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00355 0.05141 0.000001000.00000 59 D13 0.00317 0.08187 0.000001000.00000 60 D14 -0.00317 -0.08187 0.000001000.00000 61 D15 -0.00672 -0.03046 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00355 -0.05141 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00672 0.03046 0.000001000.00000 66 D20 -0.06081 -0.04304 0.000001000.00000 67 D21 -0.05834 -0.04620 0.000001000.00000 68 D22 0.01206 -0.07502 0.000001000.00000 69 D23 0.01453 -0.07819 0.000001000.00000 70 D24 -0.17106 -0.24087 0.000001000.00000 71 D25 -0.16859 -0.24403 0.000001000.00000 72 D26 0.01206 -0.07502 0.000001000.00000 73 D27 -0.17106 -0.24087 0.000001000.00000 74 D28 0.01453 -0.07819 0.000001000.00000 75 D29 -0.16859 -0.24403 0.000001000.00000 76 D30 0.06081 0.04304 0.000001000.00000 77 D31 0.05834 0.04620 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00355 0.05141 0.000001000.00000 80 D34 0.00317 0.08187 0.000001000.00000 81 D35 -0.00317 -0.08187 0.000001000.00000 82 D36 -0.00672 -0.03046 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00355 -0.05141 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00672 0.03046 0.000001000.00000 87 D41 -0.06081 -0.04304 0.000001000.00000 88 D42 -0.05834 -0.04620 0.000001000.00000 RFO step: Lambda0=4.388184330D-02 Lambda=-1.57909341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.04163754 RMS(Int)= 0.00103713 Iteration 2 RMS(Cart)= 0.00160416 RMS(Int)= 0.00019681 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00019681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61186 -0.00675 0.00000 -0.00092 -0.00092 2.61094 R2 2.02888 -0.00051 0.00000 -0.00060 -0.00060 2.02827 R3 2.03101 -0.00041 0.00000 -0.00045 -0.00045 2.03057 R4 2.61186 -0.00675 0.00000 -0.00092 -0.00092 2.61094 R5 2.03557 -0.00243 0.00000 0.00078 0.00078 2.03635 R6 4.22411 0.00668 0.00000 -0.09456 -0.09456 4.12955 R7 2.02888 -0.00051 0.00000 -0.00060 -0.00060 2.02827 R8 2.03101 -0.00041 0.00000 -0.00045 -0.00045 2.03057 R9 2.61186 -0.00675 0.00000 -0.00092 -0.00092 2.61094 R10 2.03101 -0.00041 0.00000 -0.00045 -0.00045 2.03057 R11 2.02888 -0.00051 0.00000 -0.00060 -0.00060 2.02827 R12 2.61186 -0.00675 0.00000 -0.00092 -0.00092 2.61094 R13 2.03557 -0.00243 0.00000 0.00078 0.00078 2.03635 R14 2.03101 -0.00041 0.00000 -0.00045 -0.00045 2.03057 R15 2.02888 -0.00051 0.00000 -0.00060 -0.00060 2.02827 R16 4.22411 0.00668 0.00000 -0.09456 -0.09456 4.12955 A1 2.10963 -0.00093 0.00000 -0.00261 -0.00294 2.10669 A2 2.07527 -0.00002 0.00000 -0.00154 -0.00109 2.07418 A3 2.01501 0.00083 0.00000 -0.00069 -0.00086 2.01415 A4 2.09664 0.00511 0.00000 -0.00478 -0.00504 2.09160 A5 2.06561 -0.00326 0.00000 -0.00281 -0.00295 2.06266 A6 2.06561 -0.00326 0.00000 -0.00281 -0.00295 2.06266 A7 1.68534 0.00567 0.00000 0.04346 0.04317 1.72851 A8 2.10963 -0.00093 0.00000 -0.00261 -0.00294 2.10669 A9 2.07527 -0.00002 0.00000 -0.00154 -0.00109 2.07418 A10 1.73551 0.00176 0.00000 0.00163 0.00163 1.73714 A11 1.67332 -0.00752 0.00000 -0.03615 -0.03607 1.63725 A12 2.01501 0.00083 0.00000 -0.00069 -0.00086 2.01415 A13 1.68534 0.00567 0.00000 0.04346 0.04317 1.72851 A14 1.67332 -0.00752 0.00000 -0.03615 -0.03607 1.63725 A15 1.73551 0.00176 0.00000 0.00163 0.00163 1.73714 A16 2.07527 -0.00002 0.00000 -0.00154 -0.00109 2.07418 A17 2.10963 -0.00093 0.00000 -0.00261 -0.00294 2.10669 A18 2.01501 0.00083 0.00000 -0.00069 -0.00086 2.01415 A19 2.09664 0.00511 0.00000 -0.00478 -0.00504 2.09160 A20 2.06561 -0.00326 0.00000 -0.00281 -0.00295 2.06266 A21 2.06561 -0.00326 0.00000 -0.00281 -0.00295 2.06266 A22 2.07527 -0.00002 0.00000 -0.00154 -0.00109 2.07418 A23 2.10963 -0.00093 0.00000 -0.00261 -0.00294 2.10669 A24 2.01501 0.00083 0.00000 -0.00069 -0.00086 2.01415 A25 1.68534 0.00567 0.00000 0.04346 0.04317 1.72851 A26 1.73551 0.00176 0.00000 0.00163 0.00163 1.73714 A27 1.67332 -0.00752 0.00000 -0.03615 -0.03607 1.63725 A28 1.68534 0.00567 0.00000 0.04346 0.04317 1.72851 A29 1.67332 -0.00752 0.00000 -0.03615 -0.03607 1.63725 A30 1.73551 0.00176 0.00000 0.00163 0.00163 1.73714 D1 -3.07859 -0.00585 0.00000 -0.04743 -0.04750 -3.12609 D2 0.41980 -0.00079 0.00000 -0.01453 -0.01456 0.40524 D3 -0.38335 -0.00594 0.00000 -0.05987 -0.05988 -0.44323 D4 3.11504 -0.00088 0.00000 -0.02697 -0.02694 3.08810 D5 -1.36966 0.01138 0.00000 0.07692 0.07700 -1.29266 D6 3.07859 0.00585 0.00000 0.04743 0.04750 3.12609 D7 0.38335 0.00594 0.00000 0.05987 0.05988 0.44323 D8 1.41514 0.00632 0.00000 0.04403 0.04405 1.45919 D9 -0.41980 0.00079 0.00000 0.01453 0.01456 -0.40524 D10 -3.11504 0.00088 0.00000 0.02697 0.02694 -3.08810 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09548 -0.00041 0.00000 -0.00048 -0.00094 2.09454 D13 -2.14449 -0.00100 0.00000 -0.00951 -0.00983 -2.15432 D14 2.14449 0.00100 0.00000 0.00951 0.00983 2.15432 D15 -2.04322 0.00059 0.00000 0.00903 0.00889 -2.03433 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09548 0.00041 0.00000 0.00048 0.00094 -2.09454 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04322 -0.00059 0.00000 -0.00903 -0.00889 2.03433 D20 1.36966 -0.01138 0.00000 -0.07692 -0.07700 1.29266 D21 -1.41514 -0.00632 0.00000 -0.04403 -0.04405 -1.45919 D22 -0.38335 -0.00594 0.00000 -0.05987 -0.05988 -0.44323 D23 3.11504 -0.00088 0.00000 -0.02697 -0.02694 3.08810 D24 -3.07859 -0.00585 0.00000 -0.04743 -0.04750 -3.12609 D25 0.41980 -0.00079 0.00000 -0.01453 -0.01456 0.40524 D26 0.38335 0.00594 0.00000 0.05987 0.05988 0.44323 D27 3.07859 0.00585 0.00000 0.04743 0.04750 3.12609 D28 -3.11504 0.00088 0.00000 0.02697 0.02694 -3.08810 D29 -0.41980 0.00079 0.00000 0.01453 0.01456 -0.40524 D30 1.36966 -0.01138 0.00000 -0.07692 -0.07700 1.29266 D31 -1.41514 -0.00632 0.00000 -0.04403 -0.04405 -1.45919 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09548 0.00041 0.00000 0.00048 0.00094 -2.09454 D34 2.14449 0.00100 0.00000 0.00951 0.00983 2.15432 D35 -2.14449 -0.00100 0.00000 -0.00951 -0.00983 -2.15432 D36 2.04322 -0.00059 0.00000 -0.00903 -0.00889 2.03433 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09548 -0.00041 0.00000 -0.00048 -0.00094 2.09454 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04322 0.00059 0.00000 0.00903 0.00889 -2.03433 D41 -1.36966 0.01138 0.00000 0.07692 0.07700 -1.29266 D42 1.41514 0.00632 0.00000 0.04403 0.04405 1.45919 Item Value Threshold Converged? Maximum Force 0.011381 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.183229 0.001800 NO RMS Displacement 0.041543 0.001200 NO Predicted change in Energy=-6.775680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998005 0.446597 2.376558 2 6 0 -1.653453 0.761066 2.423978 3 6 0 -0.842967 0.479528 1.341015 4 6 0 -0.696949 -1.688158 1.575953 5 6 0 -1.478436 -1.837129 2.705575 6 6 0 -2.851987 -1.721090 2.611496 7 1 0 -3.643083 0.672009 3.204247 8 1 0 -1.190608 0.872279 3.390727 9 1 0 -1.018870 -1.677223 3.667047 10 1 0 -3.326276 -1.927064 1.669562 11 1 0 -3.473316 -1.848254 3.477398 12 1 0 -3.481829 0.382191 1.419281 13 1 0 0.200407 0.730742 1.357365 14 1 0 -1.286478 0.415738 0.364366 15 1 0 -1.130924 -1.893516 0.614647 16 1 0 0.370175 -1.789521 1.630515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381651 0.000000 3 C 2.391155 1.381651 0.000000 4 C 3.239291 2.762742 2.185265 0.000000 5 C 2.762742 2.619264 2.762742 1.381651 0.000000 6 C 2.185265 2.762742 3.239291 2.391155 1.381651 7 H 1.073315 2.139014 3.368878 4.111136 3.351141 8 H 2.115757 1.077590 2.115757 3.176940 2.809479 9 H 3.176940 2.809479 3.176940 2.115757 1.077590 10 H 2.498373 3.254769 3.473680 2.641817 2.120359 11 H 2.589230 3.351141 4.111136 3.368878 2.139014 12 H 1.074530 2.120359 2.641817 3.473680 3.254769 13 H 3.368878 2.139014 1.073315 2.589230 3.351141 14 H 2.641817 2.120359 1.074530 2.498373 3.254769 15 H 3.473680 3.254769 2.498373 1.074530 2.120359 16 H 4.111136 3.351141 2.589230 1.073315 2.139014 6 7 8 9 10 6 C 0.000000 7 H 2.589230 0.000000 8 H 3.176940 2.467695 0.000000 9 H 2.115757 3.552403 2.570176 0.000000 10 H 1.074530 3.034931 3.919159 3.062105 0.000000 11 H 1.073315 2.540701 3.552403 2.467695 1.815517 12 H 2.498373 1.815517 3.062105 3.919159 2.327981 13 H 4.111136 4.264604 2.467695 3.552403 4.427064 14 H 3.473680 3.699215 3.062105 3.919159 3.369426 15 H 2.641817 4.427064 3.919159 3.062105 2.435886 16 H 3.368878 4.964072 3.552403 2.467695 3.699215 11 12 13 14 15 11 H 0.000000 12 H 3.034931 0.000000 13 H 4.964072 3.699215 0.000000 14 H 4.427064 2.435886 1.815517 0.000000 15 H 3.699215 3.369426 3.034931 2.327981 0.000000 16 H 4.264604 4.427064 2.540701 3.034931 1.815517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195578 1.092632 -0.196637 2 6 0 0.000000 1.309632 0.460984 3 6 0 1.195578 1.092632 -0.196637 4 6 0 1.195578 -1.092632 -0.196637 5 6 0 0.000000 -1.309632 0.460984 6 6 0 -1.195578 -1.092632 -0.196637 7 1 0 -2.132302 1.270350 0.296283 8 1 0 0.000000 1.285088 1.538294 9 1 0 0.000000 -1.285088 1.538294 10 1 0 -1.217943 -1.163991 -1.268561 11 1 0 -2.132302 -1.270350 0.296283 12 1 0 -1.217943 1.163991 -1.268561 13 1 0 2.132302 1.270350 0.296283 14 1 0 1.217943 1.163991 -1.268561 15 1 0 1.217943 -1.163991 -1.268561 16 1 0 2.132302 -1.270350 0.296283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333692 3.8192729 2.4451678 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7602624157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.595529686 A.U. after 10 cycles Convg = 0.6447D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004810749 -0.002831380 0.005975946 2 6 -0.006802113 0.009997169 -0.013837748 3 6 0.001730815 -0.002878445 0.007455923 4 6 0.001226660 0.004605922 0.006644752 5 6 -0.005217300 -0.013529968 -0.011287832 6 6 0.004306594 0.004652987 0.005164776 7 1 0.000505907 -0.001190038 0.000578319 8 1 -0.001309576 0.006555109 -0.002516860 9 1 -0.000392754 -0.007055465 -0.001041720 10 1 -0.000227261 -0.001211851 0.000700772 11 1 0.000335325 0.001342316 0.000303857 12 1 -0.000395947 0.001292357 0.000429361 13 1 0.000165039 -0.001195246 0.000742113 14 1 0.000550360 0.001306818 -0.000025361 15 1 0.000719046 -0.001197390 0.000246050 16 1 -0.000005542 0.001337107 0.000467652 ------------------------------------------------------------------- Cartesian Forces: Max 0.013837748 RMS 0.004701481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007647108 RMS 0.003014054 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04304 0.01564 0.01773 0.02094 0.03074 Eigenvalues --- 0.04090 0.00621 0.05236 0.05647 0.05976 Eigenvalues --- 0.06426 0.06525 0.06894 0.06963 0.07113 Eigenvalues --- 0.07873 0.07941 0.07997 0.08005 0.08699 Eigenvalues --- 0.09234 0.09730 0.14795 0.14803 0.14912 Eigenvalues --- 0.16102 0.18523 0.33640 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36068 0.36368 0.39207 0.40470 0.41215 Eigenvalues --- 0.43393 0.539001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 0.00000 0.00000 -0.00001 0.00000 R6 R7 R8 R9 R10 1 0.36371 0.00000 0.00000 -0.00001 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00001 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.36371 0.04264 -0.06007 -0.04214 0.00000 A5 A6 A7 A8 A9 1 0.01695 -0.01695 -0.07052 -0.04264 0.06007 A10 A11 A12 A13 A14 1 -0.11659 0.06159 0.04214 -0.07052 0.06159 A15 A16 A17 A18 A19 1 -0.11659 0.06007 -0.04264 0.04214 0.00000 A20 A21 A22 A23 A24 1 -0.01695 0.01695 -0.06007 0.04264 -0.04214 A25 A26 A27 A28 A29 1 0.07052 0.11659 -0.06159 0.07052 -0.06159 A30 D1 D2 D3 D4 1 0.11659 0.24263 0.24636 0.08525 0.08898 D5 D6 D7 D8 D9 1 0.03928 0.24263 0.08525 0.04301 0.24636 D10 D11 D12 D13 D14 1 0.08898 0.00000 0.06345 0.10184 -0.10184 D15 D16 D17 D18 D19 1 -0.03839 0.00000 -0.06345 0.00000 0.03839 D20 D21 D22 D23 D24 1 -0.03928 -0.04301 -0.08525 -0.08898 -0.24263 D25 D26 D27 D28 D29 1 -0.24636 -0.08525 -0.24263 -0.08898 -0.24636 D30 D31 D32 D33 D34 1 0.03928 0.04301 0.00000 0.06345 0.10184 D35 D36 D37 D38 D39 1 -0.10184 -0.03839 0.00000 -0.06345 0.00000 D40 D41 D42 1 0.03839 -0.03928 -0.04301 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8089 Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.00001 0.00000 0.04304 2 R2 0.00416 0.00000 0.00000 0.01564 3 R3 0.00346 0.00000 -0.01143 0.01773 4 R4 -0.06551 -0.00001 0.00000 0.02094 5 R5 0.00000 0.00000 0.00878 0.03074 6 R6 0.57544 0.36371 0.00000 0.04090 7 R7 -0.00416 0.00000 0.00000 0.00621 8 R8 -0.00346 0.00000 0.00000 0.05236 9 R9 -0.06551 -0.00001 0.00000 0.05647 10 R10 -0.00346 0.00000 0.00000 0.05976 11 R11 -0.00416 0.00000 0.00000 0.06426 12 R12 0.06551 0.00001 -0.00015 0.06525 13 R13 0.00000 0.00000 0.00000 0.06894 14 R14 0.00346 0.00000 0.00000 0.06963 15 R15 0.00416 0.00000 -0.00712 0.07113 16 R16 -0.57544 -0.36371 0.00000 0.07873 17 A1 -0.03781 0.04264 0.00000 0.07941 18 A2 -0.01801 -0.06007 0.00000 0.07997 19 A3 -0.01690 -0.04214 0.00223 0.08005 20 A4 0.00000 0.00000 0.00000 0.08699 21 A5 -0.01168 0.01695 0.00000 0.09234 22 A6 0.01168 -0.01695 0.00249 0.09730 23 A7 -0.10759 -0.07052 0.00000 0.14795 24 A8 0.03781 -0.04264 0.00000 0.14803 25 A9 0.01801 0.06007 0.00000 0.14912 26 A10 -0.04238 -0.11659 -0.00668 0.16102 27 A11 -0.01184 0.06159 0.00000 0.18523 28 A12 0.01690 0.04214 0.00691 0.33640 29 A13 -0.10759 -0.07052 -0.00048 0.36029 30 A14 -0.01184 0.06159 0.00000 0.36030 31 A15 -0.04238 -0.11659 0.00000 0.36030 32 A16 0.01801 0.06007 0.00000 0.36030 33 A17 0.03781 -0.04264 0.00000 0.36062 34 A18 0.01690 0.04214 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01168 -0.01695 -0.00033 0.36068 37 A21 -0.01168 0.01695 0.00000 0.36368 38 A22 -0.01801 -0.06007 0.00000 0.39207 39 A23 -0.03781 0.04264 -0.00506 0.40470 40 A24 -0.01690 -0.04214 0.00000 0.41215 41 A25 0.10759 0.07052 0.00000 0.43393 42 A26 0.04238 0.11659 -0.02029 0.53900 43 A27 0.01184 -0.06159 0.000001000.00000 44 A28 0.10759 0.07052 0.000001000.00000 45 A29 0.01184 -0.06159 0.000001000.00000 46 A30 0.04238 0.11659 0.000001000.00000 47 D1 0.17020 0.24263 0.000001000.00000 48 D2 0.16763 0.24636 0.000001000.00000 49 D3 -0.01228 0.08525 0.000001000.00000 50 D4 -0.01485 0.08898 0.000001000.00000 51 D5 0.05992 0.03928 0.000001000.00000 52 D6 0.17020 0.24263 0.000001000.00000 53 D7 -0.01228 0.08525 0.000001000.00000 54 D8 0.05735 0.04301 0.000001000.00000 55 D9 0.16763 0.24636 0.000001000.00000 56 D10 -0.01485 0.08898 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00229 0.06345 0.000001000.00000 59 D13 0.00572 0.10184 0.000001000.00000 60 D14 -0.00572 -0.10184 0.000001000.00000 61 D15 -0.00801 -0.03839 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00229 -0.06345 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00801 0.03839 0.000001000.00000 66 D20 -0.05992 -0.03928 0.000001000.00000 67 D21 -0.05735 -0.04301 0.000001000.00000 68 D22 0.01228 -0.08525 0.000001000.00000 69 D23 0.01485 -0.08898 0.000001000.00000 70 D24 -0.17020 -0.24263 0.000001000.00000 71 D25 -0.16763 -0.24636 0.000001000.00000 72 D26 0.01228 -0.08525 0.000001000.00000 73 D27 -0.17020 -0.24263 0.000001000.00000 74 D28 0.01485 -0.08898 0.000001000.00000 75 D29 -0.16763 -0.24636 0.000001000.00000 76 D30 0.05992 0.03928 0.000001000.00000 77 D31 0.05735 0.04301 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00229 0.06345 0.000001000.00000 80 D34 0.00572 0.10184 0.000001000.00000 81 D35 -0.00572 -0.10184 0.000001000.00000 82 D36 -0.00801 -0.03839 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00229 -0.06345 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00801 0.03839 0.000001000.00000 87 D41 -0.05992 -0.03928 0.000001000.00000 88 D42 -0.05735 -0.04301 0.000001000.00000 RFO step: Lambda0=4.303587363D-02 Lambda=-8.82618445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.03669505 RMS(Int)= 0.00092121 Iteration 2 RMS(Cart)= 0.00139128 RMS(Int)= 0.00020492 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00020492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00353 0.00000 0.00207 0.00207 2.61302 R2 2.02827 -0.00011 0.00000 0.00024 0.00024 2.02851 R3 2.03057 -0.00028 0.00000 -0.00050 -0.00050 2.03007 R4 2.61094 -0.00353 0.00000 0.00207 0.00207 2.61302 R5 2.03635 -0.00214 0.00000 0.00005 0.00005 2.03640 R6 4.12955 0.00557 0.00000 -0.08457 -0.08456 4.04499 R7 2.02827 -0.00011 0.00000 0.00024 0.00024 2.02851 R8 2.03057 -0.00028 0.00000 -0.00050 -0.00050 2.03007 R9 2.61094 -0.00353 0.00000 0.00207 0.00207 2.61302 R10 2.03057 -0.00028 0.00000 -0.00050 -0.00050 2.03007 R11 2.02827 -0.00011 0.00000 0.00024 0.00024 2.02851 R12 2.61094 -0.00353 0.00000 0.00207 0.00207 2.61302 R13 2.03635 -0.00214 0.00000 0.00005 0.00005 2.03640 R14 2.03057 -0.00028 0.00000 -0.00050 -0.00050 2.03007 R15 2.02827 -0.00011 0.00000 0.00024 0.00024 2.02851 R16 4.12955 0.00557 0.00000 -0.08456 -0.08456 4.04499 A1 2.10669 -0.00073 0.00000 -0.00409 -0.00449 2.10220 A2 2.07418 -0.00005 0.00000 -0.00313 -0.00297 2.07121 A3 2.01415 0.00031 0.00000 -0.00456 -0.00466 2.00950 A4 2.09160 0.00482 0.00000 0.00156 0.00128 2.09288 A5 2.06266 -0.00283 0.00000 -0.00391 -0.00387 2.05878 A6 2.06266 -0.00283 0.00000 -0.00391 -0.00387 2.05878 A7 1.72851 0.00329 0.00000 0.03820 0.03762 1.76613 A8 2.10669 -0.00073 0.00000 -0.00409 -0.00449 2.10220 A9 2.07418 -0.00005 0.00000 -0.00314 -0.00297 2.07121 A10 1.73714 0.00178 0.00000 0.00694 0.00712 1.74426 A11 1.63725 -0.00423 0.00000 -0.02056 -0.02038 1.61688 A12 2.01415 0.00031 0.00000 -0.00456 -0.00466 2.00950 A13 1.72851 0.00329 0.00000 0.03820 0.03762 1.76613 A14 1.63725 -0.00423 0.00000 -0.02056 -0.02038 1.61688 A15 1.73714 0.00178 0.00000 0.00694 0.00712 1.74426 A16 2.07418 -0.00005 0.00000 -0.00314 -0.00297 2.07121 A17 2.10669 -0.00073 0.00000 -0.00409 -0.00449 2.10220 A18 2.01415 0.00031 0.00000 -0.00456 -0.00466 2.00950 A19 2.09160 0.00482 0.00000 0.00156 0.00128 2.09288 A20 2.06266 -0.00283 0.00000 -0.00391 -0.00387 2.05878 A21 2.06266 -0.00283 0.00000 -0.00391 -0.00387 2.05878 A22 2.07418 -0.00005 0.00000 -0.00313 -0.00297 2.07121 A23 2.10669 -0.00073 0.00000 -0.00409 -0.00449 2.10220 A24 2.01415 0.00031 0.00000 -0.00456 -0.00466 2.00950 A25 1.72851 0.00329 0.00000 0.03820 0.03762 1.76613 A26 1.73714 0.00178 0.00000 0.00694 0.00712 1.74426 A27 1.63725 -0.00423 0.00000 -0.02055 -0.02038 1.61688 A28 1.72851 0.00329 0.00000 0.03820 0.03762 1.76613 A29 1.63725 -0.00423 0.00000 -0.02055 -0.02038 1.61688 A30 1.73714 0.00178 0.00000 0.00694 0.00712 1.74426 D1 -3.12609 -0.00354 0.00000 -0.03829 -0.03851 3.11859 D2 0.40524 -0.00052 0.00000 -0.01978 -0.01987 0.38537 D3 -0.44323 -0.00461 0.00000 -0.06835 -0.06834 -0.51157 D4 3.08810 -0.00158 0.00000 -0.04984 -0.04970 3.03840 D5 -1.29266 0.00765 0.00000 0.07084 0.07101 -1.22165 D6 3.12609 0.00354 0.00000 0.03829 0.03851 -3.11859 D7 0.44323 0.00461 0.00000 0.06835 0.06834 0.51157 D8 1.45919 0.00462 0.00000 0.05233 0.05237 1.51157 D9 -0.40524 0.00052 0.00000 0.01978 0.01987 -0.38537 D10 -3.08810 0.00158 0.00000 0.04984 0.04970 -3.03840 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09454 -0.00043 0.00000 -0.00134 -0.00161 2.09293 D13 -2.15432 -0.00077 0.00000 -0.00947 -0.00980 -2.16411 D14 2.15432 0.00077 0.00000 0.00947 0.00980 2.16411 D15 -2.03433 0.00034 0.00000 0.00813 0.00819 -2.02615 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09454 0.00043 0.00000 0.00134 0.00161 -2.09293 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03433 -0.00034 0.00000 -0.00813 -0.00819 2.02615 D20 1.29266 -0.00765 0.00000 -0.07084 -0.07101 1.22165 D21 -1.45919 -0.00462 0.00000 -0.05233 -0.05237 -1.51157 D22 -0.44323 -0.00461 0.00000 -0.06835 -0.06834 -0.51157 D23 3.08810 -0.00158 0.00000 -0.04984 -0.04970 3.03840 D24 -3.12609 -0.00354 0.00000 -0.03829 -0.03851 3.11859 D25 0.40524 -0.00052 0.00000 -0.01978 -0.01987 0.38537 D26 0.44323 0.00461 0.00000 0.06835 0.06834 0.51157 D27 3.12609 0.00354 0.00000 0.03829 0.03851 -3.11859 D28 -3.08810 0.00158 0.00000 0.04984 0.04970 -3.03840 D29 -0.40524 0.00052 0.00000 0.01978 0.01987 -0.38537 D30 1.29266 -0.00765 0.00000 -0.07084 -0.07101 1.22165 D31 -1.45919 -0.00462 0.00000 -0.05233 -0.05237 -1.51157 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09454 0.00043 0.00000 0.00134 0.00161 -2.09293 D34 2.15432 0.00077 0.00000 0.00946 0.00980 2.16411 D35 -2.15432 -0.00077 0.00000 -0.00946 -0.00980 -2.16411 D36 2.03433 -0.00034 0.00000 -0.00813 -0.00819 2.02615 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09454 -0.00043 0.00000 -0.00134 -0.00161 2.09293 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03433 0.00034 0.00000 0.00813 0.00819 -2.02615 D41 -1.29266 0.00765 0.00000 0.07084 0.07101 -1.22165 D42 1.45919 0.00462 0.00000 0.05233 0.05237 1.51157 Item Value Threshold Converged? Maximum Force 0.007647 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.184291 0.001800 NO RMS Displacement 0.036591 0.001200 NO Predicted change in Energy=-4.117639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995852 0.424945 2.383563 2 6 0 -1.661817 0.787951 2.407426 3 6 0 -0.838306 0.457915 1.346814 4 6 0 -0.695278 -1.665383 1.576941 5 6 0 -1.482923 -1.867792 2.695261 6 6 0 -2.852825 -1.698353 2.613690 7 1 0 -3.637963 0.658207 3.211546 8 1 0 -1.203703 0.965888 3.366451 9 1 0 -1.019091 -1.774746 3.663486 10 1 0 -3.339955 -1.882878 1.674170 11 1 0 -3.470176 -1.832659 3.481511 12 1 0 -3.489596 0.338591 1.433403 13 1 0 0.203250 0.716905 1.365758 14 1 0 -1.269521 0.372516 0.366608 15 1 0 -1.119881 -1.848953 0.607375 16 1 0 0.371038 -1.773961 1.635723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382748 0.000000 3 C 2.393939 1.382748 0.000000 4 C 3.211347 2.764553 2.140516 0.000000 5 C 2.764553 2.677279 2.764553 1.382748 0.000000 6 C 2.140516 2.764553 3.211347 2.393939 1.382748 7 H 1.073440 2.137427 3.369781 4.090281 3.360270 8 H 2.114352 1.077617 2.114352 3.222488 2.925440 9 H 3.222488 2.925440 3.222488 2.114352 1.077617 10 H 2.438790 3.238386 3.441617 2.655386 2.119297 11 H 2.554848 3.360270 4.090281 3.369781 2.137427 12 H 1.074264 2.119297 2.655386 3.441617 3.238386 13 H 3.369781 2.137427 1.073440 2.554848 3.360270 14 H 2.655386 2.119297 1.074264 2.438790 3.238386 15 H 3.441617 3.238386 2.438790 1.074264 2.119297 16 H 4.090281 3.360270 2.554848 1.073440 2.137427 6 7 8 9 10 6 C 0.000000 7 H 2.554848 0.000000 8 H 3.222488 2.458512 0.000000 9 H 2.114352 3.603054 2.762858 0.000000 10 H 1.074264 2.984870 3.942443 3.058673 0.000000 11 H 1.073440 2.511065 3.603054 2.458512 1.812722 12 H 2.438790 1.812722 3.058673 3.942443 2.239484 13 H 4.090281 4.262077 2.458512 3.603054 4.405485 14 H 3.441617 3.712790 3.058673 3.942443 3.329147 15 H 2.655386 4.405485 3.942443 3.058673 2.463317 16 H 3.369781 4.946792 3.603054 2.458512 3.712790 11 12 13 14 15 11 H 0.000000 12 H 2.984870 0.000000 13 H 4.946792 3.712790 0.000000 14 H 4.405485 2.463317 1.812722 0.000000 15 H 3.712790 3.329147 2.984870 2.239484 0.000000 16 H 4.262077 4.405485 2.511065 2.984870 1.812722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196969 1.070258 -0.190849 2 6 0 0.000000 1.338640 0.447295 3 6 0 1.196969 1.070258 -0.190849 4 6 0 1.196969 -1.070258 -0.190849 5 6 0 0.000000 -1.338640 0.447295 6 6 0 -1.196969 -1.070258 -0.190849 7 1 0 -2.131038 1.255532 0.304592 8 1 0 0.000000 1.381429 1.524062 9 1 0 0.000000 -1.381429 1.524062 10 1 0 -1.231659 -1.119742 -1.263413 11 1 0 -2.131038 -1.255532 0.304592 12 1 0 -1.231659 1.119742 -1.263413 13 1 0 2.131038 1.255532 0.304592 14 1 0 1.231659 1.119742 -1.263413 15 1 0 1.231659 -1.119742 -1.263413 16 1 0 2.131038 -1.255532 0.304592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5436513 3.8496887 2.4480827 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0942667359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599686088 A.U. after 10 cycles Convg = 0.5474D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003323962 -0.000526966 0.004202235 2 6 -0.004464830 0.004380838 -0.009152305 3 6 0.001217545 -0.000559154 0.005214416 4 6 0.001057631 0.001814823 0.004957120 5 6 -0.003712726 -0.006784422 -0.007942193 6 6 0.003164049 0.001847011 0.003944939 7 1 0.000361216 -0.000175764 0.000368735 8 1 -0.001132070 0.004558351 -0.002210955 9 1 -0.000485924 -0.005033919 -0.001171326 10 1 -0.000280751 -0.001714148 0.000532153 11 1 0.000329393 0.000296663 0.000317532 12 1 -0.000513123 0.001735502 0.000158273 13 1 0.000066618 -0.000180266 0.000510295 14 1 0.000400922 0.001749469 -0.000280945 15 1 0.000633294 -0.001700180 0.000092934 16 1 0.000034795 0.000292161 0.000459093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009152305 RMS 0.002993084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005535533 RMS 0.002004145 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00614 0.01498 0.01763 0.02103 0.03121 Eigenvalues --- 0.04166 0.04219 0.05311 0.05594 0.06116 Eigenvalues --- 0.06295 0.06457 0.06708 0.06921 0.07304 Eigenvalues --- 0.07928 0.08061 0.08126 0.08197 0.08593 Eigenvalues --- 0.09517 0.09951 0.14701 0.14724 0.15427 Eigenvalues --- 0.16059 0.18821 0.33513 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36068 0.36368 0.39228 0.40418 0.41279 Eigenvalues --- 0.43286 0.535801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00346 0.00000 0.00000 -0.00346 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00346 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00346 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01283 0.01083 -0.00136 0.00000 A5 A6 A7 A8 A9 1 0.00524 -0.00524 -0.01079 0.01283 -0.01083 A10 A11 A12 A13 A14 1 -0.01085 0.01454 0.00136 0.01079 -0.01454 A15 A16 A17 A18 A19 1 0.01085 0.01083 -0.01283 -0.00136 0.00000 A20 A21 A22 A23 A24 1 0.00524 -0.00524 -0.01083 0.01283 0.00136 A25 A26 A27 A28 A29 1 0.01079 0.01085 -0.01454 -0.01079 0.01454 A30 D1 D2 D3 D4 1 -0.01085 -0.08270 -0.08149 -0.09060 -0.08940 D5 D6 D7 D8 D9 1 -0.09823 -0.08270 -0.09060 -0.09702 -0.08149 D10 D11 D12 D13 D14 1 -0.08940 0.20068 0.20996 0.20689 0.20689 D15 D16 D17 D18 D19 1 0.21617 0.21310 0.20996 0.21924 0.21617 D20 D21 D22 D23 D24 1 -0.09823 -0.09702 -0.09060 -0.08940 -0.08270 D25 D26 D27 D28 D29 1 -0.08149 -0.09060 -0.08270 -0.08940 -0.08149 D30 D31 D32 D33 D34 1 -0.09823 -0.09702 0.20068 0.20996 0.20689 D35 D36 D37 D38 D39 1 0.20689 0.21617 0.21310 0.20996 0.21924 D40 D41 D42 1 0.21617 -0.09823 -0.09702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06521 0.00346 0.00000 0.00614 2 R2 0.00416 0.00000 0.00000 0.01498 3 R3 0.00346 0.00000 -0.00727 0.01763 4 R4 -0.06521 -0.00346 0.00000 0.02103 5 R5 0.00000 0.00000 -0.00499 0.03121 6 R6 0.57678 0.00000 0.00000 0.04166 7 R7 -0.00416 0.00000 0.00000 0.04219 8 R8 -0.00346 0.00000 0.00000 0.05311 9 R9 -0.06521 0.00346 0.00000 0.05594 10 R10 -0.00346 0.00000 0.00000 0.06116 11 R11 -0.00416 0.00000 0.00081 0.06295 12 R12 0.06521 -0.00346 0.00000 0.06457 13 R13 0.00000 0.00000 0.00000 0.06708 14 R14 0.00346 0.00000 0.00000 0.06921 15 R15 0.00416 0.00000 -0.00254 0.07304 16 R16 -0.57678 0.00000 0.00000 0.07928 17 A1 -0.04132 -0.01283 0.00000 0.08061 18 A2 -0.01898 0.01083 0.00000 0.08126 19 A3 -0.01738 -0.00136 0.00150 0.08197 20 A4 0.00000 0.00000 0.00000 0.08593 21 A5 -0.01096 0.00524 0.00000 0.09517 22 A6 0.01096 -0.00524 0.00182 0.09951 23 A7 -0.10757 -0.01079 0.00000 0.14701 24 A8 0.04132 0.01283 0.00000 0.14724 25 A9 0.01898 -0.01083 0.00000 0.15427 26 A10 -0.04339 -0.01085 -0.00397 0.16059 27 A11 -0.01138 0.01454 0.00000 0.18821 28 A12 0.01738 0.00136 0.00521 0.33513 29 A13 -0.10757 0.01079 -0.00005 0.36030 30 A14 -0.01138 -0.01454 0.00000 0.36030 31 A15 -0.04339 0.01085 0.00000 0.36030 32 A16 0.01898 0.01083 0.00000 0.36030 33 A17 0.04132 -0.01283 0.00000 0.36062 34 A18 0.01738 -0.00136 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01096 0.00524 -0.00003 0.36068 37 A21 -0.01096 -0.00524 0.00000 0.36368 38 A22 -0.01898 -0.01083 0.00000 0.39228 39 A23 -0.04132 0.01283 -0.00431 0.40418 40 A24 -0.01738 0.00136 0.00000 0.41279 41 A25 0.10757 0.01079 0.00000 0.43286 42 A26 0.04339 0.01085 -0.01419 0.53580 43 A27 0.01138 -0.01454 0.000001000.00000 44 A28 0.10757 -0.01079 0.000001000.00000 45 A29 0.01138 0.01454 0.000001000.00000 46 A30 0.04339 -0.01085 0.000001000.00000 47 D1 0.16892 -0.08270 0.000001000.00000 48 D2 0.16640 -0.08149 0.000001000.00000 49 D3 -0.01251 -0.09060 0.000001000.00000 50 D4 -0.01503 -0.08940 0.000001000.00000 51 D5 0.05846 -0.09823 0.000001000.00000 52 D6 0.16892 -0.08270 0.000001000.00000 53 D7 -0.01251 -0.09060 0.000001000.00000 54 D8 0.05594 -0.09702 0.000001000.00000 55 D9 0.16640 -0.08149 0.000001000.00000 56 D10 -0.01503 -0.08940 0.000001000.00000 57 D11 0.00000 0.20068 0.000001000.00000 58 D12 -0.00126 0.20996 0.000001000.00000 59 D13 0.00811 0.20689 0.000001000.00000 60 D14 -0.00811 0.20689 0.000001000.00000 61 D15 -0.00937 0.21617 0.000001000.00000 62 D16 0.00000 0.21310 0.000001000.00000 63 D17 0.00126 0.20996 0.000001000.00000 64 D18 0.00000 0.21924 0.000001000.00000 65 D19 0.00937 0.21617 0.000001000.00000 66 D20 -0.05846 -0.09823 0.000001000.00000 67 D21 -0.05594 -0.09702 0.000001000.00000 68 D22 0.01251 -0.09060 0.000001000.00000 69 D23 0.01503 -0.08940 0.000001000.00000 70 D24 -0.16892 -0.08270 0.000001000.00000 71 D25 -0.16640 -0.08149 0.000001000.00000 72 D26 0.01251 -0.09060 0.000001000.00000 73 D27 -0.16892 -0.08270 0.000001000.00000 74 D28 0.01503 -0.08940 0.000001000.00000 75 D29 -0.16640 -0.08149 0.000001000.00000 76 D30 0.05846 -0.09823 0.000001000.00000 77 D31 0.05594 -0.09702 0.000001000.00000 78 D32 0.00000 0.20068 0.000001000.00000 79 D33 -0.00126 0.20996 0.000001000.00000 80 D34 0.00811 0.20689 0.000001000.00000 81 D35 -0.00811 0.20689 0.000001000.00000 82 D36 -0.00937 0.21617 0.000001000.00000 83 D37 0.00000 0.21310 0.000001000.00000 84 D38 0.00126 0.20996 0.000001000.00000 85 D39 0.00000 0.21924 0.000001000.00000 86 D40 0.00937 0.21617 0.000001000.00000 87 D41 -0.05846 -0.09823 0.000001000.00000 88 D42 -0.05594 -0.09702 0.000001000.00000 RFO step: Lambda0=6.141197176D-03 Lambda=-3.91187880D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.03203780 RMS(Int)= 0.00081068 Iteration 2 RMS(Cart)= 0.00116114 RMS(Int)= 0.00020648 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00020648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00234 0.00000 0.00157 0.00168 2.61470 R2 2.02851 0.00003 0.00000 0.00058 0.00058 2.02908 R3 2.03007 -0.00004 0.00000 0.00012 -0.00065 2.02941 R4 2.61302 -0.00234 0.00000 0.00158 0.00168 2.61470 R5 2.03640 -0.00170 0.00000 0.00013 0.00013 2.03653 R6 4.04499 0.00554 0.00000 -0.06108 -0.06120 3.98379 R7 2.02851 0.00003 0.00000 0.00058 0.00058 2.02908 R8 2.03007 -0.00004 0.00000 0.00012 -0.00065 2.02941 R9 2.61302 -0.00234 0.00000 0.00157 0.00168 2.61470 R10 2.03007 -0.00004 0.00000 0.00012 -0.00065 2.02941 R11 2.02851 0.00003 0.00000 0.00058 0.00058 2.02908 R12 2.61302 -0.00234 0.00000 0.00158 0.00168 2.61470 R13 2.03640 -0.00170 0.00000 0.00013 0.00013 2.03653 R14 2.03007 -0.00004 0.00000 0.00012 -0.00065 2.02941 R15 2.02851 0.00003 0.00000 0.00058 0.00058 2.02908 R16 4.04499 0.00554 0.00000 -0.06108 -0.06120 3.98379 A1 2.10220 -0.00065 0.00000 -0.00800 -0.00840 2.09381 A2 2.07121 -0.00007 0.00000 -0.00373 -0.00347 2.06774 A3 2.00950 0.00009 0.00000 -0.00705 -0.00793 2.00157 A4 2.09288 0.00370 0.00000 0.00193 0.00137 2.09425 A5 2.05878 -0.00205 0.00000 -0.00217 -0.00191 2.05687 A6 2.05878 -0.00205 0.00000 -0.00215 -0.00191 2.05687 A7 1.76613 0.00156 0.00000 0.03235 0.03181 1.79793 A8 2.10220 -0.00065 0.00000 -0.00805 -0.00840 2.09381 A9 2.07121 -0.00007 0.00000 -0.00368 -0.00347 2.06774 A10 1.74426 0.00155 0.00000 0.00985 0.01022 1.75449 A11 1.61688 -0.00187 0.00000 -0.00364 -0.00321 1.61367 A12 2.00950 0.00009 0.00000 -0.00706 -0.00793 2.00157 A13 1.76613 0.00156 0.00000 0.03230 0.03181 1.79793 A14 1.61688 -0.00187 0.00000 -0.00358 -0.00321 1.61367 A15 1.74426 0.00155 0.00000 0.00980 0.01022 1.75449 A16 2.07121 -0.00007 0.00000 -0.00373 -0.00347 2.06774 A17 2.10220 -0.00065 0.00000 -0.00800 -0.00840 2.09381 A18 2.00950 0.00009 0.00000 -0.00705 -0.00793 2.00157 A19 2.09288 0.00370 0.00000 0.00193 0.00137 2.09425 A20 2.05878 -0.00205 0.00000 -0.00217 -0.00191 2.05687 A21 2.05878 -0.00205 0.00000 -0.00215 -0.00191 2.05687 A22 2.07121 -0.00007 0.00000 -0.00368 -0.00347 2.06774 A23 2.10220 -0.00065 0.00000 -0.00805 -0.00840 2.09381 A24 2.00950 0.00009 0.00000 -0.00706 -0.00793 2.00157 A25 1.76613 0.00156 0.00000 0.03230 0.03181 1.79793 A26 1.74426 0.00155 0.00000 0.00980 0.01022 1.75449 A27 1.61688 -0.00187 0.00000 -0.00358 -0.00321 1.61367 A28 1.76613 0.00156 0.00000 0.03235 0.03181 1.79793 A29 1.61688 -0.00187 0.00000 -0.00364 -0.00321 1.61367 A30 1.74426 0.00155 0.00000 0.00985 0.01022 1.75449 D1 3.11859 -0.00182 0.00000 -0.03141 -0.03158 3.08701 D2 0.38537 -0.00024 0.00000 -0.02450 -0.02462 0.36075 D3 -0.51157 -0.00324 0.00000 -0.07606 -0.07653 -0.58810 D4 3.03840 -0.00166 0.00000 -0.06916 -0.06957 2.96883 D5 -1.22165 0.00454 0.00000 0.06284 0.06265 -1.15900 D6 -3.11859 0.00182 0.00000 0.03177 0.03158 -3.08701 D7 0.51157 0.00324 0.00000 0.07647 0.07653 0.58810 D8 1.51157 0.00297 0.00000 0.05593 0.05569 1.56725 D9 -0.38537 0.00024 0.00000 0.02487 0.02462 -0.36075 D10 -3.03840 0.00166 0.00000 0.06956 0.06957 -2.96883 D11 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D12 2.09293 -0.00029 0.00000 0.00018 0.00109 2.09402 D13 -2.16411 -0.00040 0.00000 -0.00648 -0.00636 -2.17047 D14 2.16411 0.00040 0.00000 0.00556 0.00636 2.17047 D15 -2.02615 0.00011 0.00000 0.00619 0.00745 -2.01870 D16 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D17 -2.09293 0.00029 0.00000 -0.00112 -0.00109 -2.09402 D18 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 D19 2.02615 -0.00011 0.00000 -0.00715 -0.00745 2.01870 D20 1.22165 -0.00454 0.00000 -0.06240 -0.06265 1.15900 D21 -1.51157 -0.00297 0.00000 -0.05550 -0.05569 -1.56725 D22 -0.51157 -0.00324 0.00000 -0.07606 -0.07653 -0.58810 D23 3.03840 -0.00166 0.00000 -0.06916 -0.06957 2.96883 D24 3.11859 -0.00182 0.00000 -0.03141 -0.03158 3.08701 D25 0.38537 -0.00024 0.00000 -0.02450 -0.02462 0.36075 D26 0.51157 0.00324 0.00000 0.07647 0.07653 0.58810 D27 -3.11859 0.00182 0.00000 0.03177 0.03158 -3.08701 D28 -3.03840 0.00166 0.00000 0.06956 0.06957 -2.96883 D29 -0.38537 0.00024 0.00000 0.02487 0.02462 -0.36075 D30 1.22165 -0.00454 0.00000 -0.06240 -0.06265 1.15900 D31 -1.51157 -0.00297 0.00000 -0.05550 -0.05569 -1.56725 D32 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D33 -2.09293 0.00029 0.00000 -0.00112 -0.00109 -2.09402 D34 2.16411 0.00040 0.00000 0.00556 0.00636 2.17047 D35 -2.16411 -0.00040 0.00000 -0.00648 -0.00636 -2.17047 D36 2.02615 -0.00011 0.00000 -0.00715 -0.00745 2.01870 D37 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D38 2.09293 -0.00029 0.00000 0.00018 0.00109 2.09402 D39 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 D40 -2.02615 0.00011 0.00000 0.00619 0.00745 -2.01870 D41 -1.22165 0.00454 0.00000 0.06284 0.06265 -1.15900 D42 1.51157 0.00297 0.00000 0.05593 0.05569 1.56725 Item Value Threshold Converged? Maximum Force 0.005536 0.000450 NO RMS Force 0.002004 0.000300 NO Maximum Displacement 0.181824 0.001800 NO RMS Displacement 0.031971 0.001200 NO Predicted change in Energy=-2.057292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994251 0.409348 2.389273 2 6 0 -1.670699 0.812661 2.389728 3 6 0 -0.834461 0.442352 1.351446 4 6 0 -0.693597 -1.648821 1.578091 5 6 0 -1.488196 -1.896662 2.683370 6 6 0 -2.853388 -1.681825 2.615919 7 1 0 -3.629829 0.654219 3.219339 8 1 0 -1.219102 1.056756 3.337294 9 1 0 -1.021888 -1.870963 3.654606 10 1 0 -3.354742 -1.863038 1.683659 11 1 0 -3.462755 -1.826058 3.488156 12 1 0 -3.501757 0.319450 1.447117 13 1 0 0.204352 0.712809 1.376930 14 1 0 -1.250746 0.353848 0.365456 15 1 0 -1.103731 -1.828640 0.601999 16 1 0 0.371426 -1.767467 1.645747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383637 0.000000 3 C 2.396429 1.383637 0.000000 4 C 3.191721 2.769905 2.108131 0.000000 5 C 2.769905 2.731293 2.769905 1.383637 0.000000 6 C 2.108131 2.769905 3.191721 2.396429 1.383637 7 H 1.073745 2.133436 3.368678 4.076658 3.373551 8 H 2.114009 1.077685 2.114009 3.269725 3.036891 9 H 3.269725 3.036891 3.269725 2.114009 1.077685 10 H 2.406571 3.239429 3.431764 2.671839 2.117674 11 H 2.534576 3.373551 4.076658 3.368678 2.133436 12 H 1.073919 2.117674 2.671839 3.431764 3.239429 13 H 3.368678 2.133436 1.073745 2.534576 3.373551 14 H 2.671839 2.117674 1.073919 2.406571 3.239429 15 H 3.431764 3.239429 2.406571 1.073919 2.117674 16 H 4.076658 3.373551 2.534576 1.073745 2.133436 6 7 8 9 10 6 C 0.000000 7 H 2.534576 0.000000 8 H 3.269725 2.446947 0.000000 9 H 2.114009 3.656139 2.951460 0.000000 10 H 1.073919 2.961514 3.977520 3.053998 0.000000 11 H 1.073745 2.500390 3.656139 2.446947 1.808105 12 H 2.406571 1.808105 3.053998 3.977520 2.200186 13 H 4.076658 4.254274 2.446947 3.656139 4.404114 14 H 3.431764 3.727586 3.053998 3.977520 3.328519 15 H 2.671839 4.404114 3.977520 3.053998 2.497643 16 H 3.368678 4.934652 3.656139 2.446947 3.727586 11 12 13 14 15 11 H 0.000000 12 H 2.961514 0.000000 13 H 4.934652 3.727586 0.000000 14 H 4.404114 2.497643 1.808105 0.000000 15 H 3.727586 3.328519 2.961514 2.200186 0.000000 16 H 4.254274 4.404114 2.500390 2.961514 1.808105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198214 1.054065 0.185050 2 6 0 0.000000 1.365647 -0.432730 3 6 0 -1.198214 1.054065 0.185050 4 6 0 -1.198214 -1.054065 0.185050 5 6 0 0.000000 -1.365647 -0.432730 6 6 0 1.198214 -1.054065 0.185050 7 1 0 2.127137 1.250195 -0.316512 8 1 0 0.000000 1.475730 -1.504777 9 1 0 0.000000 -1.475730 -1.504777 10 1 0 1.248822 -1.100093 1.256788 11 1 0 2.127137 -1.250195 -0.316512 12 1 0 1.248822 1.100093 1.256788 13 1 0 -2.127137 1.250195 -0.316512 14 1 0 -1.248822 1.100093 1.256788 15 1 0 -1.248822 -1.100093 1.256788 16 1 0 -2.127137 -1.250195 -0.316512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567203 3.8541443 2.4402476 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1524312463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601840460 A.U. after 12 cycles Convg = 0.2518D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001171572 0.002390367 0.002874586 2 6 -0.002198337 -0.000063521 -0.004576911 3 6 0.001452943 0.002394667 0.002739381 4 6 0.001718056 -0.001541035 0.003165940 5 6 -0.002121368 -0.001206145 -0.004453071 6 6 0.001436685 -0.001545335 0.003301145 7 1 0.000122852 0.000237809 0.000284569 8 1 -0.000874331 0.002147896 -0.001751237 9 1 -0.000556630 -0.002568490 -0.001240066 10 1 -0.000336656 -0.000837247 -0.000116663 11 1 0.000149191 -0.000153207 0.000326948 12 1 -0.000442962 0.000740905 -0.000287706 13 1 0.000139513 0.000238064 0.000276563 14 1 0.000033657 0.000748188 -0.000516732 15 1 0.000139963 -0.000829964 -0.000345689 16 1 0.000165852 -0.000152952 0.000318942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576911 RMS 0.001669457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004453007 RMS 0.001228475 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00608 0.01439 0.01709 0.02103 0.03230 Eigenvalues --- 0.04141 0.04236 0.05347 0.05548 0.06070 Eigenvalues --- 0.06214 0.06496 0.06657 0.06915 0.07267 Eigenvalues --- 0.07919 0.08164 0.08227 0.08337 0.08607 Eigenvalues --- 0.09784 0.10155 0.14669 0.14702 0.15873 Eigenvalues --- 0.16095 0.19072 0.33351 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36368 0.39272 0.40320 0.41358 Eigenvalues --- 0.43183 0.532041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00329 0.00000 0.00000 -0.00329 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00329 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00329 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01199 0.01007 -0.00134 0.00000 A5 A6 A7 A8 A9 1 0.00533 -0.00533 -0.00999 0.01199 -0.01007 A10 A11 A12 A13 A14 1 -0.01050 0.01420 0.00134 0.00999 -0.01420 A15 A16 A17 A18 A19 1 0.01050 0.01007 -0.01199 -0.00134 0.00000 A20 A21 A22 A23 A24 1 0.00533 -0.00533 -0.01007 0.01199 0.00134 A25 A26 A27 A28 A29 1 0.00999 0.01050 -0.01420 -0.00999 0.01420 A30 D1 D2 D3 D4 1 -0.01050 -0.08323 -0.08199 -0.09019 -0.08895 D5 D6 D7 D8 D9 1 -0.09777 -0.08323 -0.09019 -0.09652 -0.08199 D10 D11 D12 D13 D14 1 -0.08895 0.20234 0.21052 0.20737 0.20737 D15 D16 D17 D18 D19 1 0.21555 0.21240 0.21052 0.21871 0.21555 D20 D21 D22 D23 D24 1 -0.09777 -0.09652 -0.09019 -0.08895 -0.08323 D25 D26 D27 D28 D29 1 -0.08199 -0.09019 -0.08323 -0.08895 -0.08199 D30 D31 D32 D33 D34 1 -0.09777 -0.09652 0.20234 0.21052 0.20737 D35 D36 D37 D38 D39 1 0.20737 0.21555 0.21240 0.21052 0.21871 D40 D41 D42 1 0.21555 -0.09777 -0.09652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06487 0.00329 0.00000 0.00608 2 R2 0.00416 0.00000 0.00000 0.01439 3 R3 0.00346 0.00000 -0.00312 0.01709 4 R4 -0.06487 -0.00329 0.00000 0.02103 5 R5 0.00000 0.00000 -0.00156 0.03230 6 R6 0.57806 0.00000 0.00000 0.04141 7 R7 -0.00416 0.00000 0.00000 0.04236 8 R8 -0.00346 0.00000 0.00000 0.05347 9 R9 -0.06487 0.00329 0.00000 0.05548 10 R10 -0.00346 0.00000 0.00044 0.06070 11 R11 -0.00416 0.00000 0.00000 0.06214 12 R12 0.06487 -0.00329 0.00000 0.06496 13 R13 0.00000 0.00000 0.00000 0.06657 14 R14 0.00346 0.00000 0.00000 0.06915 15 R15 0.00416 0.00000 0.00056 0.07267 16 R16 -0.57806 0.00000 0.00000 0.07919 17 A1 -0.04506 -0.01199 0.00000 0.08164 18 A2 -0.02130 0.01007 0.00000 0.08227 19 A3 -0.01882 -0.00134 0.00038 0.08337 20 A4 0.00000 0.00000 0.00000 0.08607 21 A5 -0.01027 0.00533 0.00000 0.09784 22 A6 0.01027 -0.00533 0.00083 0.10155 23 A7 -0.10772 -0.00999 0.00000 0.14669 24 A8 0.04506 0.01199 0.00000 0.14702 25 A9 0.02130 -0.01007 0.00000 0.15873 26 A10 -0.04467 -0.01050 -0.00080 0.16095 27 A11 -0.01086 0.01420 0.00000 0.19072 28 A12 0.01882 0.00134 0.00441 0.33351 29 A13 -0.10772 0.00999 0.00000 0.36030 30 A14 -0.01086 -0.01420 0.00000 0.36030 31 A15 -0.04467 0.01050 0.00000 0.36030 32 A16 0.02130 0.01007 0.00079 0.36031 33 A17 0.04506 -0.01199 0.00000 0.36062 34 A18 0.01882 -0.00134 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01027 0.00533 0.00035 0.36069 37 A21 -0.01027 -0.00533 0.00000 0.36368 38 A22 -0.02130 -0.01007 0.00000 0.39272 39 A23 -0.04506 0.01199 -0.00469 0.40320 40 A24 -0.01882 0.00134 0.00000 0.41358 41 A25 0.10772 0.00999 0.00000 0.43183 42 A26 0.04467 0.01050 -0.00875 0.53204 43 A27 0.01086 -0.01420 0.000001000.00000 44 A28 0.10772 -0.00999 0.000001000.00000 45 A29 0.01086 0.01420 0.000001000.00000 46 A30 0.04467 -0.01050 0.000001000.00000 47 D1 0.16731 -0.08323 0.000001000.00000 48 D2 0.16492 -0.08199 0.000001000.00000 49 D3 -0.01258 -0.09019 0.000001000.00000 50 D4 -0.01498 -0.08895 0.000001000.00000 51 D5 0.05700 -0.09777 0.000001000.00000 52 D6 0.16731 -0.08323 0.000001000.00000 53 D7 -0.01258 -0.09019 0.000001000.00000 54 D8 0.05461 -0.09652 0.000001000.00000 55 D9 0.16492 -0.08199 0.000001000.00000 56 D10 -0.01498 -0.08895 0.000001000.00000 57 D11 0.00000 0.20234 0.000001000.00000 58 D12 -0.00066 0.21052 0.000001000.00000 59 D13 0.01008 0.20737 0.000001000.00000 60 D14 -0.01008 0.20737 0.000001000.00000 61 D15 -0.01074 0.21555 0.000001000.00000 62 D16 0.00000 0.21240 0.000001000.00000 63 D17 0.00066 0.21052 0.000001000.00000 64 D18 0.00000 0.21871 0.000001000.00000 65 D19 0.01074 0.21555 0.000001000.00000 66 D20 -0.05700 -0.09777 0.000001000.00000 67 D21 -0.05461 -0.09652 0.000001000.00000 68 D22 0.01258 -0.09019 0.000001000.00000 69 D23 0.01498 -0.08895 0.000001000.00000 70 D24 -0.16731 -0.08323 0.000001000.00000 71 D25 -0.16492 -0.08199 0.000001000.00000 72 D26 0.01258 -0.09019 0.000001000.00000 73 D27 -0.16731 -0.08323 0.000001000.00000 74 D28 0.01498 -0.08895 0.000001000.00000 75 D29 -0.16492 -0.08199 0.000001000.00000 76 D30 0.05700 -0.09777 0.000001000.00000 77 D31 0.05461 -0.09652 0.000001000.00000 78 D32 0.00000 0.20234 0.000001000.00000 79 D33 -0.00066 0.21052 0.000001000.00000 80 D34 0.01008 0.20737 0.000001000.00000 81 D35 -0.01008 0.20737 0.000001000.00000 82 D36 -0.01074 0.21555 0.000001000.00000 83 D37 0.00000 0.21240 0.000001000.00000 84 D38 0.00066 0.21052 0.000001000.00000 85 D39 0.00000 0.21871 0.000001000.00000 86 D40 0.01074 0.21555 0.000001000.00000 87 D41 -0.05700 -0.09777 0.000001000.00000 88 D42 -0.05461 -0.09652 0.000001000.00000 RFO step: Lambda0=6.077817755D-03 Lambda=-8.93945855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01971544 RMS(Int)= 0.00030499 Iteration 2 RMS(Cart)= 0.00034994 RMS(Int)= 0.00008484 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61470 -0.00079 0.00000 0.00226 0.00229 2.61699 R2 2.02908 0.00020 0.00000 0.00110 0.00110 2.03018 R3 2.02941 0.00040 0.00000 0.00150 0.00122 2.03063 R4 2.61470 -0.00079 0.00000 0.00226 0.00229 2.61699 R5 2.03653 -0.00142 0.00000 -0.00112 -0.00112 2.03541 R6 3.98379 0.00445 0.00000 -0.02364 -0.02368 3.96011 R7 2.02908 0.00020 0.00000 0.00110 0.00110 2.03018 R8 2.02941 0.00040 0.00000 0.00150 0.00122 2.03063 R9 2.61470 -0.00079 0.00000 0.00226 0.00229 2.61699 R10 2.02941 0.00040 0.00000 0.00150 0.00122 2.03063 R11 2.02908 0.00020 0.00000 0.00110 0.00110 2.03018 R12 2.61470 -0.00079 0.00000 0.00226 0.00229 2.61699 R13 2.03653 -0.00142 0.00000 -0.00112 -0.00112 2.03541 R14 2.02941 0.00040 0.00000 0.00150 0.00122 2.03063 R15 2.02908 0.00020 0.00000 0.00110 0.00110 2.03018 R16 3.98379 0.00445 0.00000 -0.02364 -0.02368 3.96011 A1 2.09381 -0.00035 0.00000 -0.00554 -0.00561 2.08820 A2 2.06774 0.00002 0.00000 -0.00122 -0.00112 2.06662 A3 2.00157 0.00002 0.00000 -0.00451 -0.00484 1.99673 A4 2.09425 0.00359 0.00000 0.01082 0.01056 2.10480 A5 2.05687 -0.00180 0.00000 -0.00366 -0.00356 2.05331 A6 2.05687 -0.00180 0.00000 -0.00365 -0.00356 2.05331 A7 1.79793 0.00013 0.00000 0.01318 0.01291 1.81085 A8 2.09381 -0.00035 0.00000 -0.00556 -0.00561 2.08820 A9 2.06774 0.00002 0.00000 -0.00121 -0.00112 2.06662 A10 1.75449 0.00117 0.00000 0.00663 0.00682 1.76130 A11 1.61367 -0.00072 0.00000 0.00177 0.00193 1.61560 A12 2.00157 0.00002 0.00000 -0.00451 -0.00484 1.99673 A13 1.79793 0.00013 0.00000 0.01316 0.01291 1.81085 A14 1.61367 -0.00072 0.00000 0.00179 0.00193 1.61560 A15 1.75449 0.00117 0.00000 0.00661 0.00682 1.76130 A16 2.06774 0.00002 0.00000 -0.00122 -0.00112 2.06662 A17 2.09381 -0.00035 0.00000 -0.00554 -0.00561 2.08820 A18 2.00157 0.00002 0.00000 -0.00451 -0.00484 1.99673 A19 2.09425 0.00359 0.00000 0.01082 0.01056 2.10480 A20 2.05687 -0.00180 0.00000 -0.00366 -0.00356 2.05331 A21 2.05687 -0.00180 0.00000 -0.00365 -0.00356 2.05331 A22 2.06774 0.00002 0.00000 -0.00121 -0.00112 2.06662 A23 2.09381 -0.00035 0.00000 -0.00556 -0.00561 2.08820 A24 2.00157 0.00002 0.00000 -0.00451 -0.00484 1.99673 A25 1.79793 0.00013 0.00000 0.01316 0.01291 1.81085 A26 1.75449 0.00117 0.00000 0.00661 0.00682 1.76130 A27 1.61367 -0.00072 0.00000 0.00179 0.00193 1.61560 A28 1.79793 0.00013 0.00000 0.01318 0.01291 1.81085 A29 1.61367 -0.00072 0.00000 0.00177 0.00193 1.61560 A30 1.75449 0.00117 0.00000 0.00663 0.00682 1.76130 D1 3.08701 -0.00068 0.00000 -0.01669 -0.01677 3.07024 D2 0.36075 -0.00022 0.00000 -0.02497 -0.02502 0.33574 D3 -0.58810 -0.00129 0.00000 -0.04110 -0.04127 -0.62937 D4 2.96883 -0.00083 0.00000 -0.04938 -0.04952 2.91931 D5 -1.15900 0.00206 0.00000 0.03175 0.03170 -1.12731 D6 -3.08701 0.00068 0.00000 0.01683 0.01677 -3.07024 D7 0.58810 0.00129 0.00000 0.04125 0.04127 0.62937 D8 1.56725 0.00160 0.00000 0.04002 0.03994 1.60720 D9 -0.36075 0.00022 0.00000 0.02510 0.02502 -0.33574 D10 -2.96883 0.00083 0.00000 0.04952 0.04952 -2.91931 D11 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D12 2.09402 -0.00016 0.00000 0.00149 0.00184 2.09586 D13 -2.17047 -0.00015 0.00000 -0.00182 -0.00174 -2.17221 D14 2.17047 0.00015 0.00000 0.00149 0.00174 2.17221 D15 -2.01870 -0.00002 0.00000 0.00314 0.00358 -2.01512 D16 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D17 -2.09402 0.00016 0.00000 -0.00183 -0.00184 -2.09586 D18 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D19 2.01870 0.00002 0.00000 -0.00349 -0.00358 2.01512 D20 1.15900 -0.00206 0.00000 -0.03159 -0.03170 1.12731 D21 -1.56725 -0.00160 0.00000 -0.03987 -0.03994 -1.60720 D22 -0.58810 -0.00129 0.00000 -0.04110 -0.04127 -0.62937 D23 2.96883 -0.00083 0.00000 -0.04938 -0.04952 2.91931 D24 3.08701 -0.00068 0.00000 -0.01669 -0.01677 3.07024 D25 0.36075 -0.00022 0.00000 -0.02497 -0.02502 0.33574 D26 0.58810 0.00129 0.00000 0.04125 0.04127 0.62937 D27 -3.08701 0.00068 0.00000 0.01683 0.01677 -3.07024 D28 -2.96883 0.00083 0.00000 0.04952 0.04952 -2.91931 D29 -0.36075 0.00022 0.00000 0.02510 0.02502 -0.33574 D30 1.15900 -0.00206 0.00000 -0.03159 -0.03170 1.12731 D31 -1.56725 -0.00160 0.00000 -0.03987 -0.03994 -1.60720 D32 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D33 -2.09402 0.00016 0.00000 -0.00183 -0.00184 -2.09586 D34 2.17047 0.00015 0.00000 0.00149 0.00174 2.17221 D35 -2.17047 -0.00015 0.00000 -0.00182 -0.00174 -2.17221 D36 2.01870 0.00002 0.00000 -0.00349 -0.00358 2.01512 D37 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D38 2.09402 -0.00016 0.00000 0.00149 0.00184 2.09586 D39 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D40 -2.01870 -0.00002 0.00000 0.00314 0.00358 -2.01512 D41 -1.15900 0.00206 0.00000 0.03175 0.03170 -1.12731 D42 1.56725 0.00160 0.00000 0.04002 0.03994 1.60720 Item Value Threshold Converged? Maximum Force 0.004453 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.105566 0.001800 NO RMS Displacement 0.019731 0.001200 NO Predicted change in Energy=-4.623075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997083 0.403356 2.394019 2 6 0 -1.677231 0.822277 2.376440 3 6 0 -0.828840 0.436489 1.352130 4 6 0 -0.688813 -1.642255 1.577428 5 6 0 -1.493204 -1.909670 2.672534 6 6 0 -2.857056 -1.675388 2.619317 7 1 0 -3.623928 0.656698 3.228918 8 1 0 -1.230960 1.107765 3.314239 9 1 0 -1.026547 -1.926826 3.643134 10 1 0 -3.371564 -1.858854 1.693948 11 1 0 -3.456715 -1.825632 3.497958 12 1 0 -3.518022 0.315364 1.458302 13 1 0 0.208083 0.715256 1.387552 14 1 0 -1.231756 0.350301 0.359701 15 1 0 -1.085298 -1.823917 0.595347 16 1 0 0.375296 -1.767075 1.656592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384851 0.000000 3 C 2.405807 1.384851 0.000000 4 C 3.190525 2.772960 2.095601 0.000000 5 C 2.772960 2.754100 2.772960 1.384851 0.000000 6 C 2.095601 2.772960 3.190525 2.405807 1.384851 7 H 1.074325 2.131611 3.373921 4.077683 3.381684 8 H 2.112389 1.077093 2.112389 3.297430 3.096041 9 H 3.297430 3.096041 3.297430 2.112389 1.077093 10 H 2.397483 3.244229 3.442511 2.694001 2.118596 11 H 2.529492 3.381684 4.077683 3.373921 2.131611 12 H 1.074563 2.118596 2.694001 3.442511 3.244229 13 H 3.373921 2.131611 1.074325 2.529492 3.381684 14 H 2.694001 2.118596 1.074563 2.397483 3.244229 15 H 3.442511 3.244229 2.397483 1.074563 2.118596 16 H 4.077683 3.381684 2.529492 1.074325 2.131611 6 7 8 9 10 6 C 0.000000 7 H 2.529492 0.000000 8 H 3.297430 2.436603 0.000000 9 H 2.112389 3.686808 3.059199 0.000000 10 H 1.074563 2.957672 4.001044 3.050090 0.000000 11 H 1.074325 2.502460 3.686808 2.436603 1.806324 12 H 2.397483 1.806324 3.050090 4.001044 2.191849 13 H 4.077683 4.251866 2.436603 3.686808 4.419705 14 H 3.442511 3.748170 3.050090 4.001044 3.352515 15 H 2.694001 4.419705 4.001044 3.050090 2.536761 16 H 3.373921 4.933627 3.686808 2.436603 3.748170 11 12 13 14 15 11 H 0.000000 12 H 2.957672 0.000000 13 H 4.933627 3.748170 0.000000 14 H 4.419705 2.536761 1.806324 0.000000 15 H 3.748170 3.352515 2.957672 2.191849 0.000000 16 H 4.251866 4.419705 2.502460 2.957672 1.806324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202904 1.047800 0.180817 2 6 0 0.000000 1.377050 -0.421204 3 6 0 -1.202904 1.047800 0.180817 4 6 0 -1.202904 -1.047800 0.180817 5 6 0 0.000000 -1.377050 -0.421204 6 6 0 1.202904 -1.047800 0.180817 7 1 0 2.125933 1.251230 -0.329876 8 1 0 0.000000 1.529599 -1.487439 9 1 0 0.000000 -1.529599 -1.487439 10 1 0 1.268380 -1.095925 1.252303 11 1 0 2.125933 -1.251230 -0.329876 12 1 0 1.268380 1.095925 1.252303 13 1 0 -2.125933 1.251230 -0.329876 14 1 0 -1.268380 1.095925 1.252303 15 1 0 -1.268380 -1.095925 1.252303 16 1 0 -2.125933 -1.251230 -0.329876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447028 3.8543387 2.4269272 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9293003779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602374511 A.U. after 10 cycles Convg = 0.1644D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000956039 0.003717084 0.000860345 2 6 -0.001135435 -0.000564164 -0.002380861 3 6 -0.000017737 0.003702204 0.001328267 4 6 0.000454114 -0.003302606 0.002087461 5 6 -0.001165877 -0.000112248 -0.002429840 6 6 0.001427890 -0.003287726 0.001619540 7 1 0.000278621 0.000333917 0.000030333 8 1 -0.000384422 0.000487591 -0.000784503 9 1 -0.000305081 -0.000690253 -0.000656846 10 1 -0.000077483 0.000168009 -0.000085863 11 1 0.000319962 -0.000279811 0.000096850 12 1 -0.000053286 -0.000191210 -0.000046930 13 1 -0.000158614 0.000327235 0.000240434 14 1 0.000001390 -0.000190375 -0.000073203 15 1 -0.000022807 0.000168845 -0.000112136 16 1 -0.000117273 -0.000286493 0.000306951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717084 RMS 0.001285854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003842047 RMS 0.000802270 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00606 0.01413 0.01791 0.02091 0.03318 Eigenvalues --- 0.04113 0.04239 0.05361 0.05527 0.05969 Eigenvalues --- 0.06206 0.06504 0.06720 0.06925 0.07239 Eigenvalues --- 0.07909 0.08206 0.08269 0.08386 0.08645 Eigenvalues --- 0.09902 0.10232 0.14740 0.14775 0.16050 Eigenvalues --- 0.16094 0.19233 0.33166 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36368 0.39284 0.40213 0.41431 Eigenvalues --- 0.43144 0.526241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00318 0.00000 0.00000 -0.00318 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00318 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00318 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01164 0.00979 -0.00130 0.00000 A5 A6 A7 A8 A9 1 0.00518 -0.00518 -0.00951 0.01164 -0.00979 A10 A11 A12 A13 A14 1 -0.01037 0.01405 0.00130 0.00951 -0.01405 A15 A16 A17 A18 A19 1 0.01037 0.00979 -0.01164 -0.00130 0.00000 A20 A21 A22 A23 A24 1 0.00518 -0.00518 -0.00979 0.01164 0.00130 A25 A26 A27 A28 A29 1 0.00951 0.01037 -0.01405 -0.00951 0.01405 A30 D1 D2 D3 D4 1 -0.01037 -0.08365 -0.08248 -0.09007 -0.08890 D5 D6 D7 D8 D9 1 -0.09768 -0.08365 -0.09007 -0.09651 -0.08248 D10 D11 D12 D13 D14 1 -0.08890 0.20289 0.21065 0.20748 0.20748 D15 D16 D17 D18 D19 1 0.21523 0.21207 0.21065 0.21840 0.21523 D20 D21 D22 D23 D24 1 -0.09768 -0.09651 -0.09007 -0.08890 -0.08365 D25 D26 D27 D28 D29 1 -0.08248 -0.09007 -0.08365 -0.08890 -0.08248 D30 D31 D32 D33 D34 1 -0.09768 -0.09651 0.20289 0.21065 0.20748 D35 D36 D37 D38 D39 1 0.20748 0.21523 0.21207 0.21065 0.21840 D40 D41 D42 1 0.21523 -0.09768 -0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.00318 0.00000 0.00606 2 R2 0.00416 0.00000 0.00000 0.01413 3 R3 0.00346 0.00000 -0.00082 0.01791 4 R4 -0.06462 -0.00318 0.00000 0.02091 5 R5 0.00000 0.00000 -0.00014 0.03318 6 R6 0.57908 0.00000 0.00000 0.04113 7 R7 -0.00416 0.00000 0.00000 0.04239 8 R8 -0.00346 0.00000 0.00000 0.05361 9 R9 -0.06462 0.00318 0.00000 0.05527 10 R10 -0.00346 0.00000 0.00042 0.05969 11 R11 -0.00416 0.00000 0.00000 0.06206 12 R12 0.06462 -0.00318 0.00000 0.06504 13 R13 0.00000 0.00000 0.00000 0.06720 14 R14 0.00346 0.00000 0.00000 0.06925 15 R15 0.00416 0.00000 0.00008 0.07239 16 R16 -0.57908 0.00000 0.00000 0.07909 17 A1 -0.04692 -0.01164 0.00000 0.08206 18 A2 -0.02266 0.00979 0.00000 0.08269 19 A3 -0.01971 -0.00130 0.00033 0.08386 20 A4 0.00000 0.00000 0.00000 0.08645 21 A5 -0.00984 0.00518 0.00000 0.09902 22 A6 0.00984 -0.00518 0.00046 0.10232 23 A7 -0.10786 -0.00951 0.00000 0.14740 24 A8 0.04692 0.01164 0.00000 0.14775 25 A9 0.02266 -0.00979 0.00000 0.16050 26 A10 -0.04580 -0.01037 -0.00183 0.16094 27 A11 -0.01011 0.01405 0.00000 0.19233 28 A12 0.01971 0.00130 0.00251 0.33166 29 A13 -0.10786 0.00951 0.00000 0.36030 30 A14 -0.01011 -0.01405 0.00000 0.36030 31 A15 -0.04580 0.01037 0.00000 0.36030 32 A16 0.02266 0.00979 0.00019 0.36031 33 A17 0.04692 -0.01164 0.00000 0.36062 34 A18 0.01971 -0.00130 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00984 0.00518 -0.00012 0.36069 37 A21 -0.00984 -0.00518 0.00000 0.36368 38 A22 -0.02266 -0.00979 0.00000 0.39284 39 A23 -0.04692 0.01164 -0.00169 0.40213 40 A24 -0.01971 0.00130 0.00000 0.41431 41 A25 0.10786 0.00951 0.00000 0.43144 42 A26 0.04580 0.01037 -0.00655 0.52624 43 A27 0.01011 -0.01405 0.000001000.00000 44 A28 0.10786 -0.00951 0.000001000.00000 45 A29 0.01011 0.01405 0.000001000.00000 46 A30 0.04580 -0.01037 0.000001000.00000 47 D1 0.16621 -0.08365 0.000001000.00000 48 D2 0.16398 -0.08248 0.000001000.00000 49 D3 -0.01283 -0.09007 0.000001000.00000 50 D4 -0.01505 -0.08890 0.000001000.00000 51 D5 0.05557 -0.09768 0.000001000.00000 52 D6 0.16621 -0.08365 0.000001000.00000 53 D7 -0.01283 -0.09007 0.000001000.00000 54 D8 0.05335 -0.09651 0.000001000.00000 55 D9 0.16398 -0.08248 0.000001000.00000 56 D10 -0.01505 -0.08890 0.000001000.00000 57 D11 0.00000 0.20289 0.000001000.00000 58 D12 -0.00027 0.21065 0.000001000.00000 59 D13 0.01114 0.20748 0.000001000.00000 60 D14 -0.01114 0.20748 0.000001000.00000 61 D15 -0.01141 0.21523 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00027 0.21065 0.000001000.00000 64 D18 0.00000 0.21840 0.000001000.00000 65 D19 0.01141 0.21523 0.000001000.00000 66 D20 -0.05557 -0.09768 0.000001000.00000 67 D21 -0.05335 -0.09651 0.000001000.00000 68 D22 0.01283 -0.09007 0.000001000.00000 69 D23 0.01505 -0.08890 0.000001000.00000 70 D24 -0.16621 -0.08365 0.000001000.00000 71 D25 -0.16398 -0.08248 0.000001000.00000 72 D26 0.01283 -0.09007 0.000001000.00000 73 D27 -0.16621 -0.08365 0.000001000.00000 74 D28 0.01505 -0.08890 0.000001000.00000 75 D29 -0.16398 -0.08248 0.000001000.00000 76 D30 0.05557 -0.09768 0.000001000.00000 77 D31 0.05335 -0.09651 0.000001000.00000 78 D32 0.00000 0.20289 0.000001000.00000 79 D33 -0.00027 0.21065 0.000001000.00000 80 D34 0.01114 0.20748 0.000001000.00000 81 D35 -0.01114 0.20748 0.000001000.00000 82 D36 -0.01141 0.21523 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 0.00027 0.21065 0.000001000.00000 85 D39 0.00000 0.21840 0.000001000.00000 86 D40 0.01141 0.21523 0.000001000.00000 87 D41 -0.05557 -0.09768 0.000001000.00000 88 D42 -0.05335 -0.09651 0.000001000.00000 RFO step: Lambda0=6.059931523D-03 Lambda=-1.72495658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00686474 RMS(Int)= 0.00002537 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61699 -0.00137 0.00000 -0.00149 -0.00125 2.61574 R2 2.03018 -0.00006 0.00000 -0.00011 -0.00011 2.03007 R3 2.03063 0.00008 0.00000 0.00034 -0.00147 2.02916 R4 2.61699 -0.00137 0.00000 -0.00145 -0.00125 2.61574 R5 2.03541 -0.00071 0.00000 0.00011 0.00011 2.03552 R6 3.96011 0.00384 0.00000 0.00851 0.00826 3.96838 R7 2.03018 -0.00006 0.00000 -0.00011 -0.00011 2.03007 R8 2.03063 0.00008 0.00000 0.00034 -0.00147 2.02916 R9 2.61699 -0.00137 0.00000 -0.00149 -0.00125 2.61574 R10 2.03063 0.00008 0.00000 0.00034 -0.00147 2.02916 R11 2.03018 -0.00006 0.00000 -0.00011 -0.00011 2.03007 R12 2.61699 -0.00137 0.00000 -0.00145 -0.00125 2.61574 R13 2.03541 -0.00071 0.00000 0.00011 0.00011 2.03552 R14 2.03063 0.00008 0.00000 0.00034 -0.00147 2.02916 R15 2.03018 -0.00006 0.00000 -0.00011 -0.00011 2.03007 R16 3.96011 0.00384 0.00000 0.00851 0.00826 3.96838 A1 2.08820 -0.00032 0.00000 -0.00294 -0.00289 2.08530 A2 2.06662 0.00015 0.00000 0.00152 0.00259 2.06921 A3 1.99673 0.00011 0.00000 -0.00016 -0.00181 1.99492 A4 2.10480 0.00159 0.00000 0.00147 0.00078 2.10559 A5 2.05331 -0.00080 0.00000 0.00006 0.00045 2.05376 A6 2.05331 -0.00080 0.00000 0.00012 0.00045 2.05376 A7 1.81085 0.00005 0.00000 0.00339 0.00335 1.81420 A8 2.08820 -0.00032 0.00000 -0.00307 -0.00289 2.08530 A9 2.06662 0.00015 0.00000 0.00162 0.00259 2.06921 A10 1.76130 0.00073 0.00000 0.00139 0.00162 1.76292 A11 1.61560 -0.00066 0.00000 -0.00172 -0.00109 1.61451 A12 1.99673 0.00011 0.00000 -0.00018 -0.00181 1.99492 A13 1.81085 0.00005 0.00000 0.00329 0.00335 1.81420 A14 1.61560 -0.00066 0.00000 -0.00157 -0.00109 1.61451 A15 1.76130 0.00073 0.00000 0.00128 0.00162 1.76292 A16 2.06662 0.00015 0.00000 0.00152 0.00259 2.06921 A17 2.08820 -0.00032 0.00000 -0.00294 -0.00289 2.08530 A18 1.99673 0.00011 0.00000 -0.00016 -0.00181 1.99492 A19 2.10480 0.00159 0.00000 0.00147 0.00078 2.10559 A20 2.05331 -0.00080 0.00000 0.00006 0.00045 2.05376 A21 2.05331 -0.00080 0.00000 0.00012 0.00045 2.05376 A22 2.06662 0.00015 0.00000 0.00162 0.00259 2.06921 A23 2.08820 -0.00032 0.00000 -0.00307 -0.00289 2.08530 A24 1.99673 0.00011 0.00000 -0.00018 -0.00181 1.99492 A25 1.81085 0.00005 0.00000 0.00329 0.00335 1.81420 A26 1.76130 0.00073 0.00000 0.00128 0.00162 1.76292 A27 1.61560 -0.00066 0.00000 -0.00157 -0.00109 1.61451 A28 1.81085 0.00005 0.00000 0.00339 0.00335 1.81420 A29 1.61560 -0.00066 0.00000 -0.00172 -0.00109 1.61451 A30 1.76130 0.00073 0.00000 0.00139 0.00162 1.76292 D1 3.07024 -0.00019 0.00000 -0.00467 -0.00437 3.06587 D2 0.33574 0.00003 0.00000 -0.00914 -0.00906 0.32668 D3 -0.62937 -0.00027 0.00000 -0.00778 -0.00898 -0.63835 D4 2.91931 -0.00005 0.00000 -0.01226 -0.01367 2.90565 D5 -1.12731 0.00097 0.00000 0.00819 0.00735 -1.11995 D6 -3.07024 0.00019 0.00000 0.00555 0.00437 -3.06587 D7 0.62937 0.00027 0.00000 0.00874 0.00898 0.63835 D8 1.60720 0.00076 0.00000 0.01265 0.01204 1.61924 D9 -0.33574 -0.00003 0.00000 0.01001 0.00906 -0.32668 D10 -2.91931 0.00005 0.00000 0.01320 0.01367 -2.90565 D11 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D12 2.09586 -0.00003 0.00000 0.00067 0.00303 2.09889 D13 -2.17221 0.00003 0.00000 0.00031 0.00115 -2.17106 D14 2.17221 -0.00003 0.00000 -0.00251 -0.00115 2.17106 D15 -2.01512 -0.00006 0.00000 -0.00077 0.00189 -2.01324 D16 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 D17 -2.09586 0.00003 0.00000 -0.00289 -0.00303 -2.09889 D18 0.00000 0.00000 0.00000 -0.00116 0.00000 0.00000 D19 2.01512 0.00006 0.00000 -0.00151 -0.00189 2.01324 D20 1.12731 -0.00097 0.00000 -0.00716 -0.00735 1.11995 D21 -1.60720 -0.00076 0.00000 -0.01163 -0.01204 -1.61924 D22 -0.62937 -0.00027 0.00000 -0.00778 -0.00898 -0.63835 D23 2.91931 -0.00005 0.00000 -0.01226 -0.01367 2.90565 D24 3.07024 -0.00019 0.00000 -0.00467 -0.00437 3.06587 D25 0.33574 0.00003 0.00000 -0.00914 -0.00906 0.32668 D26 0.62937 0.00027 0.00000 0.00874 0.00898 0.63835 D27 -3.07024 0.00019 0.00000 0.00555 0.00437 -3.06587 D28 -2.91931 0.00005 0.00000 0.01320 0.01367 -2.90565 D29 -0.33574 -0.00003 0.00000 0.01001 0.00906 -0.32668 D30 1.12731 -0.00097 0.00000 -0.00716 -0.00735 1.11995 D31 -1.60720 -0.00076 0.00000 -0.01163 -0.01204 -1.61924 D32 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D33 -2.09586 0.00003 0.00000 -0.00289 -0.00303 -2.09889 D34 2.17221 -0.00003 0.00000 -0.00251 -0.00115 2.17106 D35 -2.17221 0.00003 0.00000 0.00031 0.00115 -2.17106 D36 2.01512 0.00006 0.00000 -0.00151 -0.00189 2.01324 D37 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 D38 2.09586 -0.00003 0.00000 0.00067 0.00303 2.09889 D39 0.00000 0.00000 0.00000 -0.00116 0.00000 0.00000 D40 -2.01512 -0.00006 0.00000 -0.00077 0.00189 -2.01324 D41 -1.12731 0.00097 0.00000 0.00819 0.00735 -1.11995 D42 1.60720 0.00076 0.00000 0.01265 0.01204 1.61924 Item Value Threshold Converged? Maximum Force 0.003842 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.037592 0.001800 NO RMS Displacement 0.006861 0.001200 NO Predicted change in Energy=-8.219372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997028 0.405507 2.393498 2 6 0 -1.679159 0.828320 2.372620 3 6 0 -0.829333 0.438632 1.351873 4 6 0 -0.689015 -1.644450 1.577641 5 6 0 -1.494259 -1.916590 2.670118 6 6 0 -2.856709 -1.677574 2.619267 7 1 0 -3.620978 0.660917 3.229862 8 1 0 -1.234541 1.126314 3.307377 9 1 0 -1.027539 -1.946719 3.640438 10 1 0 -3.375753 -1.859785 1.697093 11 1 0 -3.453246 -1.829123 3.499737 12 1 0 -3.522342 0.316381 1.461236 13 1 0 0.206873 0.719410 1.390494 14 1 0 -1.226793 0.351460 0.358174 15 1 0 -1.080204 -1.824706 0.594031 16 1 0 0.374605 -1.770629 1.660370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384191 0.000000 3 C 2.405199 1.384191 0.000000 4 C 3.192941 2.779742 2.099974 0.000000 5 C 2.779742 2.767169 2.779742 1.384191 0.000000 6 C 2.099974 2.779742 3.192941 2.405199 1.384191 7 H 1.074268 2.129213 3.371874 4.079333 3.388183 8 H 2.112130 1.077152 2.112130 3.311603 3.119746 9 H 3.311603 3.119746 3.311603 2.112130 1.077152 10 H 2.399992 3.249719 3.447629 2.697999 2.118967 11 H 2.534852 3.388183 4.079333 3.371874 2.129213 12 H 1.073783 2.118967 2.697999 3.447629 3.249719 13 H 3.371874 2.129213 1.074268 2.534852 3.388183 14 H 2.697999 2.118967 1.073783 2.399992 3.249719 15 H 3.447629 3.249719 2.399992 1.073783 2.118967 16 H 4.079333 3.388183 2.534852 1.074268 2.129213 6 7 8 9 10 6 C 0.000000 7 H 2.534852 0.000000 8 H 3.311603 2.432629 0.000000 9 H 2.112130 3.700576 3.097952 0.000000 10 H 1.073783 2.960312 4.011805 3.049304 0.000000 11 H 1.074268 2.510232 3.700576 2.432629 1.804569 12 H 2.399992 1.804569 3.049304 4.011805 2.193813 13 H 4.079333 4.247251 2.432629 3.700576 4.425094 14 H 3.447629 3.751597 3.049304 4.011805 3.361597 15 H 2.697999 4.425094 4.011805 3.049304 2.547061 16 H 3.371874 4.933600 3.700576 2.432629 3.751597 11 12 13 14 15 11 H 0.000000 12 H 2.960312 0.000000 13 H 4.933600 3.751597 0.000000 14 H 4.425094 2.547061 1.804569 0.000000 15 H 3.751597 3.361597 2.960312 2.193813 0.000000 16 H 4.247251 4.425094 2.510232 2.960312 1.804569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202599 1.049987 0.180066 2 6 0 0.000000 1.383585 -0.418643 3 6 0 -1.202599 1.049987 0.180066 4 6 0 -1.202599 -1.049987 0.180066 5 6 0 0.000000 -1.383585 -0.418643 6 6 0 1.202599 -1.049987 0.180066 7 1 0 2.123625 1.255116 -0.333436 8 1 0 0.000000 1.548976 -1.483021 9 1 0 0.000000 -1.548976 -1.483021 10 1 0 1.273531 -1.096906 1.250476 11 1 0 2.123625 -1.255116 -0.333436 12 1 0 1.273531 1.096906 1.250476 13 1 0 -2.123625 1.255116 -0.333436 14 1 0 -1.273531 1.096906 1.250476 15 1 0 -1.273531 -1.096906 1.250476 16 1 0 -2.123625 -1.255116 -0.333436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496813 3.8332453 2.4176460 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7459980246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602489573 A.U. after 9 cycles Convg = 0.3918D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147787 0.003671380 0.001609450 2 6 -0.000811704 -0.001436733 -0.001734902 3 6 0.001072928 0.003685517 0.001164899 4 6 0.001535175 -0.003176717 0.001908641 5 6 -0.000969988 0.000913050 -0.001989576 6 6 0.000610034 -0.003190854 0.002353192 7 1 0.000073611 0.000246292 0.000103163 8 1 -0.000342668 -0.000007066 -0.000713341 9 1 -0.000330296 -0.000190735 -0.000693435 10 1 -0.000124857 0.000429196 -0.000768255 11 1 0.000104121 -0.000206637 0.000152253 12 1 -0.000055809 -0.000595855 -0.000657158 13 1 0.000028446 0.000245602 0.000124866 14 1 -0.000463343 -0.000602083 -0.000461329 15 1 -0.000532391 0.000422969 -0.000572426 16 1 0.000058955 -0.000207327 0.000173956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685517 RMS 0.001295427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002624640 RMS 0.000647122 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 9 10 11 12 Eigenvalues --- 0.00604 0.01326 0.01407 0.02086 0.04023 Eigenvalues --- 0.04107 0.04240 0.05360 0.05516 0.06104 Eigenvalues --- 0.06203 0.06502 0.06734 0.06925 0.07313 Eigenvalues --- 0.07903 0.08220 0.08284 0.08332 0.08660 Eigenvalues --- 0.09930 0.10262 0.14766 0.14800 0.16068 Eigenvalues --- 0.16093 0.19257 0.32202 0.36025 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36082 0.36368 0.39314 0.39683 0.41449 Eigenvalues --- 0.43132 0.499931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00314 0.00000 0.00000 -0.00314 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00314 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00314 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01147 0.00966 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00511 -0.00511 -0.00937 0.01147 -0.00966 A10 A11 A12 A13 A14 1 -0.01035 0.01402 0.00127 0.00937 -0.01402 A15 A16 A17 A18 A19 1 0.01035 0.00966 -0.01147 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00511 -0.00511 -0.00966 0.01147 0.00127 A25 A26 A27 A28 A29 1 0.00937 0.01035 -0.01402 -0.00937 0.01402 A30 D1 D2 D3 D4 1 -0.01035 -0.08351 -0.08237 -0.08977 -0.08863 D5 D6 D7 D8 D9 1 -0.09743 -0.08351 -0.08977 -0.09629 -0.08237 D10 D11 D12 D13 D14 1 -0.08863 0.20326 0.21084 0.20767 0.20767 D15 D16 D17 D18 D19 1 0.21525 0.21208 0.21084 0.21841 0.21525 D20 D21 D22 D23 D24 1 -0.09743 -0.09629 -0.08977 -0.08863 -0.08351 D25 D26 D27 D28 D29 1 -0.08237 -0.08977 -0.08351 -0.08863 -0.08237 D30 D31 D32 D33 D34 1 -0.09743 -0.09629 0.20326 0.21084 0.20767 D35 D36 D37 D38 D39 1 0.20767 0.21525 0.21208 0.21084 0.21841 D40 D41 D42 1 0.21525 -0.09743 -0.09629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.00314 0.00000 0.00604 2 R2 0.00416 0.00000 0.00143 0.01326 3 R3 0.00346 0.00000 0.00000 0.01407 4 R4 -0.06457 -0.00314 0.00000 0.02086 5 R5 0.00000 0.00000 -0.00017 0.04023 6 R6 0.57925 0.00000 0.00000 0.04107 7 R7 -0.00416 0.00000 0.00000 0.04240 8 R8 -0.00346 0.00000 0.00000 0.05360 9 R9 -0.06457 0.00314 0.00000 0.05516 10 R10 -0.00346 0.00000 -0.00012 0.06104 11 R11 -0.00416 0.00000 0.00000 0.06203 12 R12 0.06457 -0.00314 0.00000 0.06502 13 R13 0.00000 0.00000 0.00000 0.06734 14 R14 0.00346 0.00000 0.00000 0.06925 15 R15 0.00416 0.00000 0.00039 0.07313 16 R16 -0.57925 0.00000 0.00000 0.07903 17 A1 -0.04729 -0.01147 0.00000 0.08220 18 A2 -0.02290 0.00966 0.00000 0.08284 19 A3 -0.01980 -0.00127 -0.00036 0.08332 20 A4 0.00000 0.00000 0.00000 0.08660 21 A5 -0.00976 0.00511 0.00000 0.09930 22 A6 0.00976 -0.00511 0.00014 0.10262 23 A7 -0.10796 -0.00937 0.00000 0.14766 24 A8 0.04729 0.01147 0.00000 0.14800 25 A9 0.02290 -0.00966 0.00038 0.16068 26 A10 -0.04610 -0.01035 0.00000 0.16093 27 A11 -0.00975 0.01402 0.00000 0.19257 28 A12 0.01980 0.00127 0.00300 0.32202 29 A13 -0.10796 0.00937 0.00111 0.36025 30 A14 -0.00975 -0.01402 0.00000 0.36030 31 A15 -0.04610 0.01035 0.00000 0.36030 32 A16 0.02290 0.00966 0.00000 0.36030 33 A17 0.04729 -0.01147 0.00000 0.36062 34 A18 0.01980 -0.00127 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00976 0.00511 0.00059 0.36082 37 A21 -0.00976 -0.00511 0.00000 0.36368 38 A22 -0.02290 -0.00966 0.00000 0.39314 39 A23 -0.04729 0.01147 -0.00271 0.39683 40 A24 -0.01980 0.00127 0.00000 0.41449 41 A25 0.10796 0.00937 0.00000 0.43132 42 A26 0.04610 0.01035 -0.00405 0.49993 43 A27 0.00975 -0.01402 0.000001000.00000 44 A28 0.10796 -0.00937 0.000001000.00000 45 A29 0.00975 0.01402 0.000001000.00000 46 A30 0.04610 -0.01035 0.000001000.00000 47 D1 0.16593 -0.08351 0.000001000.00000 48 D2 0.16376 -0.08237 0.000001000.00000 49 D3 -0.01299 -0.08977 0.000001000.00000 50 D4 -0.01517 -0.08863 0.000001000.00000 51 D5 0.05538 -0.09743 0.000001000.00000 52 D6 0.16593 -0.08351 0.000001000.00000 53 D7 -0.01299 -0.08977 0.000001000.00000 54 D8 0.05320 -0.09629 0.000001000.00000 55 D9 0.16376 -0.08237 0.000001000.00000 56 D10 -0.01517 -0.08863 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 -0.00014 0.21084 0.000001000.00000 59 D13 0.01144 0.20767 0.000001000.00000 60 D14 -0.01144 0.20767 0.000001000.00000 61 D15 -0.01158 0.21525 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00014 0.21084 0.000001000.00000 64 D18 0.00000 0.21841 0.000001000.00000 65 D19 0.01158 0.21525 0.000001000.00000 66 D20 -0.05538 -0.09743 0.000001000.00000 67 D21 -0.05320 -0.09629 0.000001000.00000 68 D22 0.01299 -0.08977 0.000001000.00000 69 D23 0.01517 -0.08863 0.000001000.00000 70 D24 -0.16593 -0.08351 0.000001000.00000 71 D25 -0.16376 -0.08237 0.000001000.00000 72 D26 0.01299 -0.08977 0.000001000.00000 73 D27 -0.16593 -0.08351 0.000001000.00000 74 D28 0.01517 -0.08863 0.000001000.00000 75 D29 -0.16376 -0.08237 0.000001000.00000 76 D30 0.05538 -0.09743 0.000001000.00000 77 D31 0.05320 -0.09629 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 -0.00014 0.21084 0.000001000.00000 80 D34 0.01144 0.20767 0.000001000.00000 81 D35 -0.01144 0.20767 0.000001000.00000 82 D36 -0.01158 0.21525 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00014 0.21084 0.000001000.00000 85 D39 0.00000 0.21841 0.000001000.00000 86 D40 0.01158 0.21525 0.000001000.00000 87 D41 -0.05538 -0.09743 0.000001000.00000 88 D42 -0.05320 -0.09629 0.000001000.00000 RFO step: Lambda0=6.035830599D-03 Lambda=-2.40654608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01529296 RMS(Int)= 0.00014730 Iteration 2 RMS(Cart)= 0.00015971 RMS(Int)= 0.00003523 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61574 -0.00052 0.00000 -0.00016 -0.00324 2.61250 R2 2.03007 0.00010 0.00000 0.00074 0.00074 2.03081 R3 2.02916 0.00065 0.00000 0.00184 0.02576 2.05491 R4 2.61574 -0.00052 0.00000 -0.00060 -0.00324 2.61250 R5 2.03552 -0.00076 0.00000 -0.00137 -0.00141 2.03412 R6 3.96838 0.00262 0.00000 0.01240 0.01546 3.98383 R7 2.03007 0.00010 0.00000 0.00074 0.00074 2.03081 R8 2.02916 0.00065 0.00000 0.00184 0.02576 2.05491 R9 2.61574 -0.00052 0.00000 -0.00016 -0.00324 2.61250 R10 2.02916 0.00065 0.00000 0.00184 0.02576 2.05491 R11 2.03007 0.00010 0.00000 0.00074 0.00074 2.03081 R12 2.61574 -0.00052 0.00000 -0.00060 -0.00324 2.61250 R13 2.03552 -0.00076 0.00000 -0.00137 -0.00141 2.03412 R14 2.02916 0.00065 0.00000 0.00184 0.02576 2.05491 R15 2.03007 0.00010 0.00000 0.00074 0.00074 2.03081 R16 3.96838 0.00262 0.00000 0.01240 0.01546 3.98383 A1 2.08530 -0.00006 0.00000 -0.00124 -0.00189 2.08342 A2 2.06921 0.00005 0.00000 0.00369 -0.01053 2.05868 A3 1.99492 0.00015 0.00000 0.00082 0.02208 2.01700 A4 2.10559 0.00210 0.00000 0.01489 0.02355 2.12914 A5 2.05376 -0.00101 0.00000 -0.00224 -0.00746 2.04630 A6 2.05376 -0.00101 0.00000 -0.00295 -0.00746 2.04630 A7 1.81420 -0.00030 0.00000 -0.00169 -0.00139 1.81281 A8 2.08530 -0.00006 0.00000 0.00034 -0.00189 2.08342 A9 2.06921 0.00005 0.00000 0.00236 -0.01053 2.05868 A10 1.76292 0.00058 0.00000 0.00107 -0.00192 1.76101 A11 1.61451 -0.00054 0.00000 -0.00633 -0.01424 1.60026 A12 1.99492 0.00015 0.00000 0.00099 0.02208 2.01700 A13 1.81420 -0.00030 0.00000 -0.00040 -0.00139 1.81281 A14 1.61451 -0.00054 0.00000 -0.00827 -0.01424 1.60026 A15 1.76292 0.00058 0.00000 0.00250 -0.00192 1.76101 A16 2.06921 0.00005 0.00000 0.00369 -0.01053 2.05868 A17 2.08530 -0.00006 0.00000 -0.00124 -0.00189 2.08342 A18 1.99492 0.00015 0.00000 0.00082 0.02208 2.01700 A19 2.10559 0.00210 0.00000 0.01489 0.02355 2.12914 A20 2.05376 -0.00101 0.00000 -0.00224 -0.00746 2.04630 A21 2.05376 -0.00101 0.00000 -0.00295 -0.00746 2.04630 A22 2.06921 0.00005 0.00000 0.00236 -0.01053 2.05868 A23 2.08530 -0.00006 0.00000 0.00034 -0.00189 2.08342 A24 1.99492 0.00015 0.00000 0.00099 0.02208 2.01700 A25 1.81420 -0.00030 0.00000 -0.00040 -0.00139 1.81281 A26 1.76292 0.00058 0.00000 0.00250 -0.00192 1.76101 A27 1.61451 -0.00054 0.00000 -0.00827 -0.01424 1.60026 A28 1.81420 -0.00030 0.00000 -0.00169 -0.00139 1.81281 A29 1.61451 -0.00054 0.00000 -0.00633 -0.01424 1.60026 A30 1.76292 0.00058 0.00000 0.00107 -0.00192 1.76101 D1 3.06587 -0.00008 0.00000 -0.01071 -0.01488 3.05098 D2 0.32668 -0.00006 0.00000 -0.03646 -0.03749 0.28918 D3 -0.63835 0.00023 0.00000 -0.00416 0.01079 -0.62756 D4 2.90565 0.00025 0.00000 -0.02991 -0.01182 2.89383 D5 -1.11995 0.00057 0.00000 -0.00051 0.01060 -1.10935 D6 -3.06587 0.00008 0.00000 -0.00083 0.01488 -3.05098 D7 0.63835 -0.00023 0.00000 -0.00824 -0.01079 0.62756 D8 1.61924 0.00055 0.00000 0.02540 0.03321 1.65245 D9 -0.32668 0.00006 0.00000 0.02508 0.03749 -0.28918 D10 -2.90565 -0.00025 0.00000 0.01767 0.01182 -2.89383 D11 0.00000 0.00000 0.00000 0.01404 0.00000 0.00000 D12 2.09889 -0.00018 0.00000 0.01525 -0.01564 2.08325 D13 -2.17106 -0.00007 0.00000 0.01449 0.00348 -2.16759 D14 2.17106 0.00007 0.00000 0.01420 -0.00348 2.16759 D15 -2.01324 -0.00011 0.00000 0.01541 -0.01911 -2.03235 D16 0.00000 0.00000 0.00000 0.01465 0.00000 0.00000 D17 -2.09889 0.00018 0.00000 0.01388 0.01564 -2.08325 D18 0.00000 0.00000 0.00000 0.01508 0.00000 0.00000 D19 2.01324 0.00011 0.00000 0.01432 0.01911 2.03235 D20 1.11995 -0.00057 0.00000 -0.01294 -0.01060 1.10935 D21 -1.61924 -0.00055 0.00000 -0.03870 -0.03321 -1.65245 D22 -0.63835 0.00023 0.00000 -0.00416 0.01079 -0.62756 D23 2.90565 0.00025 0.00000 -0.02991 -0.01182 2.89383 D24 3.06587 -0.00008 0.00000 -0.01071 -0.01488 3.05098 D25 0.32668 -0.00006 0.00000 -0.03646 -0.03749 0.28918 D26 0.63835 -0.00023 0.00000 -0.00824 -0.01079 0.62756 D27 -3.06587 0.00008 0.00000 -0.00083 0.01488 -3.05098 D28 -2.90565 -0.00025 0.00000 0.01767 0.01182 -2.89383 D29 -0.32668 0.00006 0.00000 0.02508 0.03749 -0.28918 D30 1.11995 -0.00057 0.00000 -0.01294 -0.01060 1.10935 D31 -1.61924 -0.00055 0.00000 -0.03870 -0.03321 -1.65245 D32 0.00000 0.00000 0.00000 0.01404 0.00000 0.00000 D33 -2.09889 0.00018 0.00000 0.01388 0.01564 -2.08325 D34 2.17106 0.00007 0.00000 0.01420 -0.00348 2.16759 D35 -2.17106 -0.00007 0.00000 0.01449 0.00348 -2.16759 D36 2.01324 0.00011 0.00000 0.01432 0.01911 2.03235 D37 0.00000 0.00000 0.00000 0.01465 0.00000 0.00000 D38 2.09889 -0.00018 0.00000 0.01525 -0.01564 2.08325 D39 0.00000 0.00000 0.00000 0.01508 0.00000 0.00000 D40 -2.01324 -0.00011 0.00000 0.01541 -0.01911 -2.03235 D41 -1.11995 0.00057 0.00000 -0.00051 0.01060 -1.10935 D42 1.61924 0.00055 0.00000 0.02540 0.03321 1.65245 Item Value Threshold Converged? Maximum Force 0.002625 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.060033 0.001800 NO RMS Displacement 0.015225 0.001200 NO Predicted change in Energy= 6.503516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999788 0.410462 2.402888 2 6 0 -1.682760 0.829091 2.365150 3 6 0 -0.820403 0.443765 1.355645 4 6 0 -0.679538 -1.647430 1.582293 5 6 0 -1.497619 -1.919407 2.663038 6 6 0 -2.858923 -1.680733 2.629536 7 1 0 -3.610008 0.665974 3.249784 8 1 0 -1.242431 1.154633 3.291858 9 1 0 -1.031381 -1.978487 3.631431 10 1 0 -3.383182 -1.849960 1.691996 11 1 0 -3.441990 -1.828315 3.520120 12 1 0 -3.528329 0.304799 1.458459 13 1 0 0.215448 0.724431 1.411568 14 1 0 -1.224934 0.339997 0.351626 15 1 0 -1.079787 -1.814761 0.585163 16 1 0 0.383466 -1.769858 1.681903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382475 0.000000 3 C 2.418170 1.382475 0.000000 4 C 3.208092 2.784327 2.108153 0.000000 5 C 2.784327 2.770786 2.784327 1.382475 0.000000 6 C 2.108153 2.784327 3.208092 2.418170 1.382475 7 H 1.074657 2.126845 3.379207 4.089012 3.389787 8 H 2.105317 1.076408 2.105317 3.330318 3.148056 9 H 3.330318 3.148056 3.330318 2.105317 1.076408 10 H 2.400388 3.243746 3.455741 2.713438 2.122050 11 H 2.540841 3.389787 4.089012 3.379207 2.126845 12 H 1.087413 2.122050 2.713438 3.455741 3.243746 13 H 3.379207 2.126845 1.074657 2.540841 3.389787 14 H 2.713438 2.122050 1.087413 2.400388 3.243746 15 H 3.455741 3.243746 2.400388 1.087413 2.122050 16 H 4.089012 3.389787 2.540841 1.074657 2.126845 6 7 8 9 10 6 C 0.000000 7 H 2.540841 0.000000 8 H 3.330318 2.417846 0.000000 9 H 2.105317 3.713239 3.158527 0.000000 10 H 1.087413 2.967841 4.021188 3.051049 0.000000 11 H 1.074657 2.514516 3.713239 2.417846 1.829198 12 H 2.400388 1.829198 3.051049 4.021188 2.172232 13 H 4.089012 4.244594 2.417846 3.713239 4.433540 14 H 3.455741 3.767514 3.051049 4.021188 3.354182 15 H 2.713438 4.433540 4.021188 3.051049 2.555767 16 H 3.379207 4.933495 3.713239 2.417846 3.767514 11 12 13 14 15 11 H 0.000000 12 H 2.967841 0.000000 13 H 4.933495 3.767514 0.000000 14 H 4.433540 2.555767 1.829198 0.000000 15 H 3.767514 3.354182 2.967841 2.172232 0.000000 16 H 4.244594 4.433540 2.514516 2.967841 1.829198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209085 1.054076 0.175046 2 6 0 0.000000 1.385393 -0.407688 3 6 0 -1.209085 1.054076 0.175046 4 6 0 -1.209085 -1.054076 0.175046 5 6 0 0.000000 -1.385393 -0.407688 6 6 0 1.209085 -1.054076 0.175046 7 1 0 2.122297 1.257258 -0.353773 8 1 0 0.000000 1.579264 -1.466493 9 1 0 0.000000 -1.579264 -1.466493 10 1 0 1.277884 -1.086116 1.259808 11 1 0 2.122297 -1.257258 -0.353773 12 1 0 1.277884 1.086116 1.259808 13 1 0 -2.122297 1.257258 -0.353773 14 1 0 -1.277884 1.086116 1.259808 15 1 0 -1.277884 -1.086116 1.259808 16 1 0 -2.122297 -1.257258 -0.353773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5283722 3.8216276 2.4012910 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3004088007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601939177 A.U. after 10 cycles Convg = 0.2949D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002201096 0.000597337 -0.009565182 2 6 0.001102300 0.002103627 0.002360860 3 6 -0.006106945 0.000537652 -0.007688335 4 6 -0.005870677 -0.002969829 -0.007308187 5 6 0.001337401 -0.001386539 0.002739131 6 6 -0.001964829 -0.002910143 -0.009185034 7 1 -0.000748789 0.000585182 -0.001774405 8 1 0.000286240 -0.000830243 0.000569284 9 1 0.000165445 0.000963004 0.000374928 10 1 0.002757671 0.001164776 0.009214779 11 1 -0.000639035 -0.001044155 -0.001597814 12 1 0.002755059 0.001203542 0.009210578 13 1 -0.000932025 0.000582382 -0.001686356 14 1 0.005439470 0.001244563 0.007920659 15 1 0.005442081 0.001205797 0.007924860 16 1 -0.000822271 -0.001046955 -0.001509765 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565182 RMS 0.004090377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009455534 RMS 0.002167489 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 9 10 11 12 13 Eigenvalues --- 0.00603 0.01407 0.01690 0.02064 0.03697 Eigenvalues --- 0.04133 0.04163 0.05353 0.05556 0.06002 Eigenvalues --- 0.06271 0.06479 0.06731 0.06908 0.06970 Eigenvalues --- 0.07915 0.08217 0.08226 0.08298 0.08709 Eigenvalues --- 0.09897 0.10304 0.14935 0.14963 0.16052 Eigenvalues --- 0.16272 0.19400 0.29692 0.35971 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36844 0.38724 0.39341 0.41547 Eigenvalues --- 0.43150 0.477221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00304 0.00000 0.00000 -0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01144 0.00985 -0.00124 0.00000 A5 A6 A7 A8 A9 1 0.00471 -0.00471 -0.00908 0.01144 -0.00985 A10 A11 A12 A13 A14 1 -0.01046 0.01400 0.00124 0.00908 -0.01400 A15 A16 A17 A18 A19 1 0.01046 0.00985 -0.01144 -0.00124 0.00000 A20 A21 A22 A23 A24 1 0.00471 -0.00471 -0.00985 0.01144 0.00124 A25 A26 A27 A28 A29 1 0.00908 0.01046 -0.01400 -0.00908 0.01400 A30 D1 D2 D3 D4 1 -0.01046 -0.08353 -0.08256 -0.08944 -0.08847 D5 D6 D7 D8 D9 1 -0.09737 -0.08353 -0.08944 -0.09641 -0.08256 D10 D11 D12 D13 D14 1 -0.08847 0.20316 0.21082 0.20767 0.20767 D15 D16 D17 D18 D19 1 0.21534 0.21219 0.21082 0.21848 0.21534 D20 D21 D22 D23 D24 1 -0.09737 -0.09641 -0.08944 -0.08847 -0.08353 D25 D26 D27 D28 D29 1 -0.08256 -0.08944 -0.08353 -0.08847 -0.08256 D30 D31 D32 D33 D34 1 -0.09737 -0.09641 0.20316 0.21082 0.20767 D35 D36 D37 D38 D39 1 0.20767 0.21534 0.21219 0.21082 0.21848 D40 D41 D42 1 0.21534 -0.09737 -0.09641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06441 0.00304 0.00000 0.00603 2 R2 0.00417 0.00000 0.00000 0.01407 3 R3 0.00346 0.00000 -0.00023 0.01690 4 R4 -0.06441 -0.00304 0.00000 0.02064 5 R5 0.00000 0.00000 0.00020 0.03697 6 R6 0.58013 0.00000 0.00000 0.04133 7 R7 -0.00417 0.00000 0.00000 0.04163 8 R8 -0.00346 0.00000 0.00000 0.05353 9 R9 -0.06441 0.00304 0.00000 0.05556 10 R10 -0.00346 0.00000 0.00082 0.06002 11 R11 -0.00417 0.00000 0.00000 0.06271 12 R12 0.06441 -0.00304 0.00000 0.06479 13 R13 0.00000 0.00000 0.00000 0.06731 14 R14 0.00346 0.00000 0.00000 0.06908 15 R15 0.00417 0.00000 0.00433 0.06970 16 R16 -0.58013 0.00000 0.00000 0.07915 17 A1 -0.04667 -0.01144 0.00000 0.08217 18 A2 -0.02131 0.00985 -0.00135 0.08226 19 A3 -0.01916 -0.00124 0.00000 0.08298 20 A4 0.00000 0.00000 0.00000 0.08709 21 A5 -0.00967 0.00471 0.00000 0.09897 22 A6 0.00967 -0.00471 0.00174 0.10304 23 A7 -0.10828 -0.00908 0.00000 0.14935 24 A8 0.04667 0.01144 0.00000 0.14963 25 A9 0.02131 -0.00985 0.00000 0.16052 26 A10 -0.04707 -0.01046 0.00415 0.16272 27 A11 -0.00977 0.01400 0.00000 0.19400 28 A12 0.01916 0.00124 -0.00192 0.29692 29 A13 -0.10828 0.00908 0.00569 0.35971 30 A14 -0.00977 -0.01400 0.00000 0.36030 31 A15 -0.04707 0.01046 0.00000 0.36030 32 A16 0.02131 0.00985 0.00000 0.36030 33 A17 0.04667 -0.01144 0.00000 0.36062 34 A18 0.01916 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00967 0.00471 0.00000 0.36368 37 A21 -0.00967 -0.00471 -0.01791 0.36844 38 A22 -0.02131 -0.00985 -0.00300 0.38724 39 A23 -0.04667 0.01144 0.00000 0.39341 40 A24 -0.01916 0.00124 0.00000 0.41547 41 A25 0.10828 0.00908 0.00000 0.43150 42 A26 0.04707 0.01046 -0.00244 0.47722 43 A27 0.00977 -0.01400 0.000001000.00000 44 A28 0.10828 -0.00908 0.000001000.00000 45 A29 0.00977 0.01400 0.000001000.00000 46 A30 0.04707 -0.01046 0.000001000.00000 47 D1 0.16556 -0.08353 0.000001000.00000 48 D2 0.16358 -0.08256 0.000001000.00000 49 D3 -0.01331 -0.08944 0.000001000.00000 50 D4 -0.01530 -0.08847 0.000001000.00000 51 D5 0.05375 -0.09737 0.000001000.00000 52 D6 0.16556 -0.08353 0.000001000.00000 53 D7 -0.01331 -0.08944 0.000001000.00000 54 D8 0.05176 -0.09641 0.000001000.00000 55 D9 0.16358 -0.08256 0.000001000.00000 56 D10 -0.01530 -0.08847 0.000001000.00000 57 D11 0.00000 0.20316 0.000001000.00000 58 D12 0.00063 0.21082 0.000001000.00000 59 D13 0.01199 0.20767 0.000001000.00000 60 D14 -0.01199 0.20767 0.000001000.00000 61 D15 -0.01136 0.21534 0.000001000.00000 62 D16 0.00000 0.21219 0.000001000.00000 63 D17 -0.00063 0.21082 0.000001000.00000 64 D18 0.00000 0.21848 0.000001000.00000 65 D19 0.01136 0.21534 0.000001000.00000 66 D20 -0.05375 -0.09737 0.000001000.00000 67 D21 -0.05176 -0.09641 0.000001000.00000 68 D22 0.01331 -0.08944 0.000001000.00000 69 D23 0.01530 -0.08847 0.000001000.00000 70 D24 -0.16556 -0.08353 0.000001000.00000 71 D25 -0.16358 -0.08256 0.000001000.00000 72 D26 0.01331 -0.08944 0.000001000.00000 73 D27 -0.16556 -0.08353 0.000001000.00000 74 D28 0.01530 -0.08847 0.000001000.00000 75 D29 -0.16358 -0.08256 0.000001000.00000 76 D30 0.05375 -0.09737 0.000001000.00000 77 D31 0.05176 -0.09641 0.000001000.00000 78 D32 0.00000 0.20316 0.000001000.00000 79 D33 0.00063 0.21082 0.000001000.00000 80 D34 0.01199 0.20767 0.000001000.00000 81 D35 -0.01199 0.20767 0.000001000.00000 82 D36 -0.01136 0.21534 0.000001000.00000 83 D37 0.00000 0.21219 0.000001000.00000 84 D38 -0.00063 0.21082 0.000001000.00000 85 D39 0.00000 0.21848 0.000001000.00000 86 D40 0.01136 0.21534 0.000001000.00000 87 D41 -0.05375 -0.09737 0.000001000.00000 88 D42 -0.05176 -0.09641 0.000001000.00000 RFO step: Lambda0=6.026862488D-03 Lambda=-1.43882946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940941 RMS(Int)= 0.00008011 Iteration 2 RMS(Cart)= 0.00008003 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61250 0.00013 0.00000 0.00137 0.00047 2.61297 R2 2.03081 -0.00083 0.00000 -0.00176 -0.00176 2.02905 R3 2.05491 -0.00946 0.00000 -0.02510 -0.01794 2.03697 R4 2.61250 0.00013 0.00000 0.00125 0.00047 2.61297 R5 2.03412 0.00036 0.00000 0.00164 0.00163 2.03575 R6 3.98383 0.00304 0.00000 0.02226 0.02319 4.00702 R7 2.03081 -0.00083 0.00000 -0.00176 -0.00176 2.02905 R8 2.05491 -0.00946 0.00000 -0.02510 -0.01794 2.03697 R9 2.61250 0.00013 0.00000 0.00137 0.00047 2.61297 R10 2.05491 -0.00946 0.00000 -0.02510 -0.01794 2.03697 R11 2.03081 -0.00083 0.00000 -0.00176 -0.00176 2.02905 R12 2.61250 0.00013 0.00000 0.00125 0.00047 2.61297 R13 2.03412 0.00036 0.00000 0.00164 0.00163 2.03575 R14 2.05491 -0.00946 0.00000 -0.02510 -0.01794 2.03697 R15 2.03081 -0.00083 0.00000 -0.00176 -0.00176 2.02905 R16 3.98383 0.00304 0.00000 0.02226 0.02319 4.00702 A1 2.08342 -0.00005 0.00000 0.00085 0.00067 2.08408 A2 2.05868 0.00089 0.00000 0.01191 0.00761 2.06629 A3 2.01700 -0.00117 0.00000 -0.01529 -0.00889 2.00811 A4 2.12914 -0.00173 0.00000 -0.01063 -0.00800 2.12113 A5 2.04630 0.00083 0.00000 0.00643 0.00491 2.05121 A6 2.04630 0.00083 0.00000 0.00623 0.00491 2.05121 A7 1.81281 0.00029 0.00000 -0.00117 -0.00113 1.81168 A8 2.08342 -0.00005 0.00000 0.00132 0.00067 2.08408 A9 2.05868 0.00089 0.00000 0.01150 0.00761 2.06629 A10 1.76101 0.00017 0.00000 0.00002 -0.00086 1.76015 A11 1.60026 0.00014 0.00000 0.00534 0.00295 1.60322 A12 2.01700 -0.00117 0.00000 -0.01524 -0.00889 2.00811 A13 1.81281 0.00029 0.00000 -0.00079 -0.00113 1.81168 A14 1.60026 0.00014 0.00000 0.00476 0.00295 1.60322 A15 1.76101 0.00017 0.00000 0.00045 -0.00086 1.76015 A16 2.05868 0.00089 0.00000 0.01191 0.00761 2.06629 A17 2.08342 -0.00005 0.00000 0.00085 0.00067 2.08408 A18 2.01700 -0.00117 0.00000 -0.01529 -0.00889 2.00811 A19 2.12914 -0.00173 0.00000 -0.01063 -0.00800 2.12113 A20 2.04630 0.00083 0.00000 0.00643 0.00491 2.05121 A21 2.04630 0.00083 0.00000 0.00623 0.00491 2.05121 A22 2.05868 0.00089 0.00000 0.01150 0.00761 2.06629 A23 2.08342 -0.00005 0.00000 0.00132 0.00067 2.08408 A24 2.01700 -0.00117 0.00000 -0.01524 -0.00889 2.00811 A25 1.81281 0.00029 0.00000 -0.00079 -0.00113 1.81168 A26 1.76101 0.00017 0.00000 0.00045 -0.00086 1.76015 A27 1.60026 0.00014 0.00000 0.00476 0.00295 1.60322 A28 1.81281 0.00029 0.00000 -0.00117 -0.00113 1.81168 A29 1.60026 0.00014 0.00000 0.00534 0.00295 1.60322 A30 1.76101 0.00017 0.00000 0.00002 -0.00086 1.76015 D1 3.05098 0.00078 0.00000 0.00674 0.00550 3.05648 D2 0.28918 0.00081 0.00000 -0.00080 -0.00111 0.28808 D3 -0.62756 -0.00023 0.00000 -0.00289 0.00160 -0.62595 D4 2.89383 -0.00020 0.00000 -0.01043 -0.00500 2.88883 D5 -1.10935 -0.00040 0.00000 -0.01034 -0.00703 -1.11639 D6 -3.05098 -0.00078 0.00000 -0.01019 -0.00550 -3.05648 D7 0.62756 0.00023 0.00000 -0.00080 -0.00160 0.62595 D8 1.65245 -0.00043 0.00000 -0.00276 -0.00043 1.65202 D9 -0.28918 -0.00081 0.00000 -0.00261 0.00111 -0.28808 D10 -2.89383 0.00020 0.00000 0.00678 0.00500 -2.88883 D11 0.00000 0.00000 0.00000 0.00420 0.00000 0.00000 D12 2.08325 0.00102 0.00000 0.01793 0.00864 2.09189 D13 -2.16759 -0.00013 0.00000 0.00338 0.00008 -2.16751 D14 2.16759 0.00013 0.00000 0.00520 -0.00008 2.16751 D15 -2.03235 0.00115 0.00000 0.01893 0.00856 -2.02379 D16 0.00000 0.00000 0.00000 0.00438 0.00000 0.00000 D17 -2.08325 -0.00102 0.00000 -0.00922 -0.00864 -2.09189 D18 0.00000 0.00000 0.00000 0.00451 0.00000 0.00000 D19 2.03235 -0.00115 0.00000 -0.01003 -0.00856 2.02379 D20 1.10935 0.00040 0.00000 0.00632 0.00703 1.11639 D21 -1.65245 0.00043 0.00000 -0.00122 0.00043 -1.65202 D22 -0.62756 -0.00023 0.00000 -0.00289 0.00160 -0.62595 D23 2.89383 -0.00020 0.00000 -0.01043 -0.00500 2.88883 D24 3.05098 0.00078 0.00000 0.00674 0.00550 3.05648 D25 0.28918 0.00081 0.00000 -0.00080 -0.00111 0.28808 D26 0.62756 0.00023 0.00000 -0.00080 -0.00160 0.62595 D27 -3.05098 -0.00078 0.00000 -0.01019 -0.00550 -3.05648 D28 -2.89383 0.00020 0.00000 0.00678 0.00500 -2.88883 D29 -0.28918 -0.00081 0.00000 -0.00261 0.00111 -0.28808 D30 1.10935 0.00040 0.00000 0.00632 0.00703 1.11639 D31 -1.65245 0.00043 0.00000 -0.00122 0.00043 -1.65202 D32 0.00000 0.00000 0.00000 0.00420 0.00000 0.00000 D33 -2.08325 -0.00102 0.00000 -0.00922 -0.00864 -2.09189 D34 2.16759 0.00013 0.00000 0.00520 -0.00008 2.16751 D35 -2.16759 -0.00013 0.00000 0.00338 0.00008 -2.16751 D36 2.03235 -0.00115 0.00000 -0.01003 -0.00856 2.02379 D37 0.00000 0.00000 0.00000 0.00438 0.00000 0.00000 D38 2.08325 0.00102 0.00000 0.01793 0.00864 2.09189 D39 0.00000 0.00000 0.00000 0.00451 0.00000 0.00000 D40 -2.03235 0.00115 0.00000 0.01893 0.00856 -2.02379 D41 -1.10935 -0.00040 0.00000 -0.01034 -0.00703 -1.11639 D42 1.65245 -0.00043 0.00000 -0.00276 -0.00043 1.65202 Item Value Threshold Converged? Maximum Force 0.009456 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.018832 0.001800 NO RMS Displacement 0.007137 0.001200 NO Predicted change in Energy=-6.587729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998786 0.416342 2.399444 2 6 0 -1.681105 0.834313 2.368760 3 6 0 -0.823863 0.449577 1.354345 4 6 0 -0.682178 -1.653791 1.582312 5 6 0 -1.495338 -1.923471 2.667654 6 6 0 -2.857101 -1.687027 2.627411 7 1 0 -3.612918 0.670120 3.242845 8 1 0 -1.240424 1.160127 3.296210 9 1 0 -1.028726 -1.982610 3.636826 10 1 0 -3.379782 -1.857937 1.700319 11 1 0 -3.444224 -1.834195 3.514267 12 1 0 -3.526137 0.314747 1.464839 13 1 0 0.211745 0.728566 1.405009 14 1 0 -1.221570 0.349963 0.357443 15 1 0 -1.075215 -1.822721 0.592923 16 1 0 0.380439 -1.775749 1.676432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382723 0.000000 3 C 2.413219 1.382723 0.000000 4 C 3.212449 2.794104 2.120425 0.000000 5 C 2.794104 2.780148 2.794104 1.382723 0.000000 6 C 2.120425 2.794104 3.212449 2.413219 1.382723 7 H 1.073726 2.126707 3.375484 4.092330 3.397309 8 H 2.109323 1.077273 2.109323 3.341739 3.157315 9 H 3.341739 3.157315 3.341739 2.109323 1.077273 10 H 2.409622 3.252772 3.460786 2.707890 2.119237 11 H 2.550718 3.397309 4.092330 3.375484 2.126707 12 H 1.077918 2.119237 2.707890 3.460786 3.252772 13 H 3.375484 2.126707 1.073726 2.550718 3.397309 14 H 2.707890 2.119237 1.077918 2.409622 3.252772 15 H 3.460786 3.252772 2.409622 1.077918 2.119237 16 H 4.092330 3.397309 2.550718 1.073726 2.126707 6 7 8 9 10 6 C 0.000000 7 H 2.550718 0.000000 8 H 3.341739 2.423155 0.000000 9 H 2.109323 3.724278 3.168222 0.000000 10 H 1.077918 2.970659 4.028949 3.048454 0.000000 11 H 1.073726 2.524623 3.724278 2.423155 1.815248 12 H 2.409622 1.815248 3.048454 4.028949 2.190302 13 H 4.092330 4.243713 2.423155 3.724278 4.435795 14 H 3.460786 3.761195 3.048454 4.028949 3.366901 15 H 2.707890 4.435795 4.028949 3.048454 2.557068 16 H 3.375484 4.937897 3.724278 2.423155 3.761195 11 12 13 14 15 11 H 0.000000 12 H 2.970659 0.000000 13 H 4.937897 3.761195 0.000000 14 H 4.435795 2.557068 1.815248 0.000000 15 H 3.761195 3.366901 2.970659 2.190302 0.000000 16 H 4.243713 4.435795 2.524623 2.970659 1.815248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206609 1.060212 0.177481 2 6 0 0.000000 1.390074 -0.411763 3 6 0 -1.206609 1.060212 0.177481 4 6 0 -1.206609 -1.060212 0.177481 5 6 0 0.000000 -1.390074 -0.411763 6 6 0 1.206609 -1.060212 0.177481 7 1 0 2.121857 1.262311 -0.346318 8 1 0 0.000000 1.584111 -1.471417 9 1 0 0.000000 -1.584111 -1.471417 10 1 0 1.278534 -1.095151 1.252429 11 1 0 2.121857 -1.262311 -0.346318 12 1 0 1.278534 1.095151 1.252429 13 1 0 -2.121857 1.262311 -0.346318 14 1 0 -1.278534 1.095151 1.252429 15 1 0 -1.278534 -1.095151 1.252429 16 1 0 -2.121857 -1.262311 -0.346318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378462 3.7886498 2.3921038 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1137412454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602614608 A.U. after 9 cycles Convg = 0.2742D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194202 0.001105034 -0.002700716 2 6 0.000350437 0.000580940 0.000747758 3 6 -0.002256937 0.001067578 -0.001522889 4 6 -0.002073382 -0.001657371 -0.001227554 5 6 0.000413576 -0.000356378 0.000849346 6 6 0.000377757 -0.001619915 -0.002405381 7 1 -0.000736221 0.000599686 -0.000558507 8 1 -0.000086426 -0.001268147 -0.000220188 9 1 -0.000250601 0.001169086 -0.000484339 10 1 0.000457982 0.000868913 0.002658936 11 1 -0.000642126 -0.000797189 -0.000407111 12 1 0.000530876 -0.000213230 0.002776221 13 1 0.000008916 0.000611073 -0.000916562 14 1 0.001840916 -0.000193211 0.002146718 15 1 0.001768021 0.000888932 0.002029433 16 1 0.000103011 -0.000785802 -0.000765166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776221 RMS 0.001263024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002646736 RMS 0.000671824 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 9 10 11 12 13 14 Eigenvalues --- 0.00601 0.01409 0.01793 0.02060 0.02887 Eigenvalues --- 0.04132 0.04180 0.05350 0.05533 0.05767 Eigenvalues --- 0.06259 0.06476 0.06664 0.06712 0.06909 Eigenvalues --- 0.07908 0.08143 0.08218 0.08293 0.08691 Eigenvalues --- 0.09893 0.10541 0.14949 0.14974 0.15357 Eigenvalues --- 0.16033 0.19318 0.27616 0.35775 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36971 0.38790 0.39365 0.41521 Eigenvalues --- 0.43149 0.462851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00306 0.00000 0.00000 -0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00306 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00306 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01138 0.00973 -0.00124 0.00000 A5 A6 A7 A8 A9 1 0.00467 -0.00467 -0.00919 0.01138 -0.00973 A10 A11 A12 A13 A14 1 -0.01047 0.01405 0.00124 0.00919 -0.01405 A15 A16 A17 A18 A19 1 0.01047 0.00973 -0.01138 -0.00124 0.00000 A20 A21 A22 A23 A24 1 0.00467 -0.00467 -0.00973 0.01138 0.00124 A25 A26 A27 A28 A29 1 0.00919 0.01047 -0.01405 -0.00919 0.01405 A30 D1 D2 D3 D4 1 -0.01047 -0.08312 -0.08216 -0.08918 -0.08823 D5 D6 D7 D8 D9 1 -0.09709 -0.08312 -0.08918 -0.09614 -0.08216 D10 D11 D12 D13 D14 1 -0.08823 0.20345 0.21102 0.20788 0.20788 D15 D16 D17 D18 D19 1 0.21545 0.21232 0.21102 0.21858 0.21545 D20 D21 D22 D23 D24 1 -0.09709 -0.09614 -0.08918 -0.08823 -0.08312 D25 D26 D27 D28 D29 1 -0.08216 -0.08918 -0.08312 -0.08823 -0.08216 D30 D31 D32 D33 D34 1 -0.09709 -0.09614 0.20345 0.21102 0.20788 D35 D36 D37 D38 D39 1 0.20788 0.21545 0.21232 0.21102 0.21858 D40 D41 D42 1 0.21545 -0.09709 -0.09614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.00306 0.00000 0.00601 2 R2 0.00417 0.00000 0.00000 0.01409 3 R3 0.00346 0.00000 0.00063 0.01793 4 R4 -0.06449 -0.00306 0.00000 0.02060 5 R5 0.00000 0.00000 0.00099 0.02887 6 R6 0.57975 0.00000 0.00000 0.04132 7 R7 -0.00417 0.00000 0.00000 0.04180 8 R8 -0.00346 0.00000 0.00000 0.05350 9 R9 -0.06449 0.00306 0.00000 0.05533 10 R10 -0.00346 0.00000 0.00183 0.05767 11 R11 -0.00417 0.00000 0.00000 0.06259 12 R12 0.06449 -0.00306 0.00000 0.06476 13 R13 0.00000 0.00000 0.00139 0.06664 14 R14 0.00346 0.00000 0.00000 0.06712 15 R15 0.00417 0.00000 0.00000 0.06909 16 R16 -0.57975 0.00000 0.00000 0.07908 17 A1 -0.04649 -0.01138 -0.00073 0.08143 18 A2 -0.02156 0.00973 0.00000 0.08218 19 A3 -0.01906 -0.00124 0.00000 0.08293 20 A4 0.00000 0.00000 0.00000 0.08691 21 A5 -0.00984 0.00467 0.00000 0.09893 22 A6 0.00984 -0.00467 -0.00017 0.10541 23 A7 -0.10817 -0.00919 0.00000 0.14949 24 A8 0.04649 0.01138 0.00000 0.14974 25 A9 0.02156 -0.00973 0.00106 0.15357 26 A10 -0.04669 -0.01047 0.00000 0.16033 27 A11 -0.00948 0.01405 0.00000 0.19318 28 A12 0.01906 0.00124 0.00122 0.27616 29 A13 -0.10817 0.00919 0.00300 0.35775 30 A14 -0.00948 -0.01405 0.00000 0.36030 31 A15 -0.04669 0.01047 0.00000 0.36030 32 A16 0.02156 0.00973 0.00000 0.36030 33 A17 0.04649 -0.01138 0.00000 0.36062 34 A18 0.01906 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00984 0.00467 0.00000 0.36368 37 A21 -0.00984 -0.00467 -0.00423 0.36971 38 A22 -0.02156 -0.00973 0.00157 0.38790 39 A23 -0.04649 0.01138 0.00000 0.39365 40 A24 -0.01906 0.00124 0.00000 0.41521 41 A25 0.10817 0.00919 0.00000 0.43149 42 A26 0.04669 0.01047 -0.00076 0.46285 43 A27 0.00948 -0.01405 0.000001000.00000 44 A28 0.10817 -0.00919 0.000001000.00000 45 A29 0.00948 0.01405 0.000001000.00000 46 A30 0.04669 -0.01047 0.000001000.00000 47 D1 0.16579 -0.08312 0.000001000.00000 48 D2 0.16379 -0.08216 0.000001000.00000 49 D3 -0.01340 -0.08918 0.000001000.00000 50 D4 -0.01541 -0.08823 0.000001000.00000 51 D5 0.05440 -0.09709 0.000001000.00000 52 D6 0.16579 -0.08312 0.000001000.00000 53 D7 -0.01340 -0.08918 0.000001000.00000 54 D8 0.05239 -0.09614 0.000001000.00000 55 D9 0.16379 -0.08216 0.000001000.00000 56 D10 -0.01541 -0.08823 0.000001000.00000 57 D11 0.00000 0.20345 0.000001000.00000 58 D12 0.00037 0.21102 0.000001000.00000 59 D13 0.01173 0.20788 0.000001000.00000 60 D14 -0.01173 0.20788 0.000001000.00000 61 D15 -0.01135 0.21545 0.000001000.00000 62 D16 0.00000 0.21232 0.000001000.00000 63 D17 -0.00037 0.21102 0.000001000.00000 64 D18 0.00000 0.21858 0.000001000.00000 65 D19 0.01135 0.21545 0.000001000.00000 66 D20 -0.05440 -0.09709 0.000001000.00000 67 D21 -0.05239 -0.09614 0.000001000.00000 68 D22 0.01340 -0.08918 0.000001000.00000 69 D23 0.01541 -0.08823 0.000001000.00000 70 D24 -0.16579 -0.08312 0.000001000.00000 71 D25 -0.16379 -0.08216 0.000001000.00000 72 D26 0.01340 -0.08918 0.000001000.00000 73 D27 -0.16579 -0.08312 0.000001000.00000 74 D28 0.01541 -0.08823 0.000001000.00000 75 D29 -0.16379 -0.08216 0.000001000.00000 76 D30 0.05440 -0.09709 0.000001000.00000 77 D31 0.05239 -0.09614 0.000001000.00000 78 D32 0.00000 0.20345 0.000001000.00000 79 D33 0.00037 0.21102 0.000001000.00000 80 D34 0.01173 0.20788 0.000001000.00000 81 D35 -0.01173 0.20788 0.000001000.00000 82 D36 -0.01135 0.21545 0.000001000.00000 83 D37 0.00000 0.21232 0.000001000.00000 84 D38 -0.00037 0.21102 0.000001000.00000 85 D39 0.00000 0.21858 0.000001000.00000 86 D40 0.01135 0.21545 0.000001000.00000 87 D41 -0.05440 -0.09709 0.000001000.00000 88 D42 -0.05239 -0.09614 0.000001000.00000 RFO step: Lambda0=6.005213805D-03 Lambda=-2.42412736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744310 RMS(Int)= 0.00004292 Iteration 2 RMS(Cart)= 0.00004828 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00018 0.00000 -0.00057 -0.00257 2.61040 R2 2.02905 0.00012 0.00000 0.00065 0.00065 2.02970 R3 2.03697 -0.00265 0.00000 -0.00744 0.00826 2.04523 R4 2.61297 -0.00018 0.00000 -0.00085 -0.00257 2.61040 R5 2.03575 -0.00061 0.00000 -0.00163 -0.00165 2.03410 R6 4.00702 0.00115 0.00000 0.01722 0.01922 4.02624 R7 2.02905 0.00012 0.00000 0.00065 0.00065 2.02970 R8 2.03697 -0.00265 0.00000 -0.00744 0.00826 2.04523 R9 2.61297 -0.00018 0.00000 -0.00057 -0.00257 2.61040 R10 2.03697 -0.00265 0.00000 -0.00744 0.00826 2.04523 R11 2.02905 0.00012 0.00000 0.00065 0.00065 2.02970 R12 2.61297 -0.00018 0.00000 -0.00085 -0.00257 2.61040 R13 2.03575 -0.00061 0.00000 -0.00163 -0.00165 2.03410 R14 2.03697 -0.00265 0.00000 -0.00744 0.00826 2.04523 R15 2.02905 0.00012 0.00000 0.00065 0.00065 2.02970 R16 4.00702 0.00115 0.00000 0.01722 0.01922 4.02624 A1 2.08408 0.00003 0.00000 0.00251 0.00207 2.08616 A2 2.06629 0.00051 0.00000 0.00934 -0.00010 2.06619 A3 2.00811 -0.00055 0.00000 -0.00756 0.00627 2.01438 A4 2.12113 0.00025 0.00000 -0.00025 0.00554 2.12668 A5 2.05121 -0.00013 0.00000 0.00179 -0.00154 2.04967 A6 2.05121 -0.00013 0.00000 0.00137 -0.00154 2.04967 A7 1.81168 -0.00011 0.00000 -0.00581 -0.00564 1.80604 A8 2.08408 0.00003 0.00000 0.00353 0.00207 2.08616 A9 2.06629 0.00051 0.00000 0.00847 -0.00010 2.06619 A10 1.76015 0.00033 0.00000 -0.00046 -0.00239 1.75776 A11 1.60322 -0.00024 0.00000 -0.00280 -0.00787 1.59534 A12 2.00811 -0.00055 0.00000 -0.00745 0.00627 2.01438 A13 1.81168 -0.00011 0.00000 -0.00499 -0.00564 1.80604 A14 1.60322 -0.00024 0.00000 -0.00407 -0.00787 1.59534 A15 1.76015 0.00033 0.00000 0.00048 -0.00239 1.75776 A16 2.06629 0.00051 0.00000 0.00934 -0.00010 2.06619 A17 2.08408 0.00003 0.00000 0.00251 0.00207 2.08616 A18 2.00811 -0.00055 0.00000 -0.00756 0.00627 2.01438 A19 2.12113 0.00025 0.00000 -0.00025 0.00554 2.12668 A20 2.05121 -0.00013 0.00000 0.00179 -0.00154 2.04967 A21 2.05121 -0.00013 0.00000 0.00137 -0.00154 2.04967 A22 2.06629 0.00051 0.00000 0.00847 -0.00010 2.06619 A23 2.08408 0.00003 0.00000 0.00353 0.00207 2.08616 A24 2.00811 -0.00055 0.00000 -0.00745 0.00627 2.01438 A25 1.81168 -0.00011 0.00000 -0.00499 -0.00564 1.80604 A26 1.76015 0.00033 0.00000 0.00048 -0.00239 1.75776 A27 1.60322 -0.00024 0.00000 -0.00407 -0.00787 1.59534 A28 1.81168 -0.00011 0.00000 -0.00581 -0.00564 1.80604 A29 1.60322 -0.00024 0.00000 -0.00280 -0.00787 1.59534 A30 1.76015 0.00033 0.00000 -0.00046 -0.00239 1.75776 D1 3.05648 0.00044 0.00000 0.00548 0.00282 3.05930 D2 0.28808 0.00052 0.00000 -0.00361 -0.00427 0.28381 D3 -0.62595 0.00027 0.00000 0.01175 0.02142 -0.60453 D4 2.88883 0.00034 0.00000 0.00265 0.01433 2.90316 D5 -1.11639 -0.00009 0.00000 -0.01589 -0.00874 -1.12513 D6 -3.05648 -0.00044 0.00000 -0.01295 -0.00282 -3.05930 D7 0.62595 -0.00027 0.00000 -0.01976 -0.02142 0.60453 D8 1.65202 -0.00016 0.00000 -0.00671 -0.00165 1.65037 D9 -0.28808 -0.00052 0.00000 -0.00377 0.00427 -0.28381 D10 -2.88883 -0.00034 0.00000 -0.01058 -0.01433 -2.90316 D11 0.00000 0.00000 0.00000 0.00914 0.00000 0.00000 D12 2.09189 0.00044 0.00000 0.01678 -0.00340 2.08848 D13 -2.16751 -0.00013 0.00000 0.00815 0.00095 -2.16656 D14 2.16751 0.00013 0.00000 0.01052 -0.00095 2.16656 D15 -2.02379 0.00058 0.00000 0.01816 -0.00435 -2.02814 D16 0.00000 0.00000 0.00000 0.00954 0.00000 0.00000 D17 -2.09189 -0.00044 0.00000 0.00217 0.00340 -2.08848 D18 0.00000 0.00000 0.00000 0.00982 0.00000 0.00000 D19 2.02379 -0.00058 0.00000 0.00119 0.00435 2.02814 D20 1.11639 0.00009 0.00000 0.00717 0.00874 1.12513 D21 -1.65202 0.00016 0.00000 -0.00192 0.00165 -1.65037 D22 -0.62595 0.00027 0.00000 0.01175 0.02142 -0.60453 D23 2.88883 0.00034 0.00000 0.00265 0.01433 2.90316 D24 3.05648 0.00044 0.00000 0.00548 0.00282 3.05930 D25 0.28808 0.00052 0.00000 -0.00361 -0.00427 0.28381 D26 0.62595 -0.00027 0.00000 -0.01976 -0.02142 0.60453 D27 -3.05648 -0.00044 0.00000 -0.01295 -0.00282 -3.05930 D28 -2.88883 -0.00034 0.00000 -0.01058 -0.01433 -2.90316 D29 -0.28808 -0.00052 0.00000 -0.00377 0.00427 -0.28381 D30 1.11639 0.00009 0.00000 0.00717 0.00874 1.12513 D31 -1.65202 0.00016 0.00000 -0.00192 0.00165 -1.65037 D32 0.00000 0.00000 0.00000 0.00914 0.00000 0.00000 D33 -2.09189 -0.00044 0.00000 0.00217 0.00340 -2.08848 D34 2.16751 0.00013 0.00000 0.01052 -0.00095 2.16656 D35 -2.16751 -0.00013 0.00000 0.00815 0.00095 -2.16656 D36 2.02379 -0.00058 0.00000 0.00119 0.00435 2.02814 D37 0.00000 0.00000 0.00000 0.00954 0.00000 0.00000 D38 2.09189 0.00044 0.00000 0.01678 -0.00340 2.08848 D39 0.00000 0.00000 0.00000 0.00982 0.00000 0.00000 D40 -2.02379 0.00058 0.00000 0.01816 -0.00435 -2.02814 D41 -1.11639 -0.00009 0.00000 -0.01589 -0.00874 -1.12513 D42 1.65202 -0.00016 0.00000 -0.00671 -0.00165 1.65037 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.014536 0.001800 NO RMS Displacement 0.004483 0.001200 NO Predicted change in Energy= 1.784750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998416 0.421764 2.401954 2 6 0 -1.679687 0.831889 2.371635 3 6 0 -0.822269 0.455018 1.356268 4 6 0 -0.679905 -1.658437 1.585328 5 6 0 -1.494295 -1.920324 2.669925 6 6 0 -2.856051 -1.691691 2.631015 7 1 0 -3.611715 0.673313 3.247068 8 1 0 -1.238723 1.153144 3.299528 9 1 0 -1.028014 -1.974918 3.638553 10 1 0 -3.378673 -1.854860 1.697426 11 1 0 -3.442670 -1.836225 3.519056 12 1 0 -3.524587 0.311298 1.462653 13 1 0 0.214211 0.731777 1.408625 14 1 0 -1.224158 0.346451 0.357246 15 1 0 -1.078243 -1.819707 0.592018 16 1 0 0.383256 -1.777760 1.680614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.414576 1.381364 0.000000 4 C 3.220188 2.796349 2.130594 0.000000 5 C 2.796349 2.774531 2.796349 1.381364 0.000000 6 C 2.130594 2.796349 3.220188 2.414576 1.381364 7 H 1.074071 2.127031 3.376949 4.098042 3.397575 8 H 2.106436 1.076400 2.106436 3.340022 3.147685 9 H 3.340022 3.147685 3.340022 2.106436 1.076400 10 H 2.413291 3.249574 3.462243 2.708227 2.121537 11 H 2.558084 3.397575 4.098042 3.376949 2.127031 12 H 1.082288 2.121537 2.708227 3.462243 3.249574 13 H 3.376949 2.127031 1.074071 2.558084 3.397575 14 H 2.708227 2.121537 1.082288 2.413291 3.249574 15 H 3.462243 3.249574 2.413291 1.082288 2.121537 16 H 4.098042 3.397575 2.558084 1.074071 2.127031 6 7 8 9 10 6 C 0.000000 7 H 2.558084 0.000000 8 H 3.340022 2.421586 0.000000 9 H 2.106436 3.720470 3.153428 0.000000 10 H 1.082288 2.974451 4.024202 3.050899 0.000000 11 H 1.074071 2.529888 3.720470 2.421586 1.822850 12 H 2.413291 1.822850 3.050899 4.024202 2.183724 13 H 4.098042 4.245115 2.421586 3.720470 4.436543 14 H 3.462243 3.762757 3.050899 4.024202 3.359135 15 H 2.708227 4.436543 4.024202 3.050899 2.552477 16 H 3.376949 4.941795 3.720470 2.421586 3.762757 11 12 13 14 15 11 H 0.000000 12 H 2.974451 0.000000 13 H 4.941795 3.762757 0.000000 14 H 4.436543 2.552477 1.822850 0.000000 15 H 3.762757 3.359135 2.974451 2.183724 0.000000 16 H 4.245115 4.436543 2.529888 2.974451 1.822850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207288 1.065297 0.177135 2 6 0 0.000000 1.387266 -0.411897 3 6 0 -1.207288 1.065297 0.177135 4 6 0 -1.207288 -1.065297 0.177135 5 6 0 0.000000 -1.387266 -0.411897 6 6 0 1.207288 -1.065297 0.177135 7 1 0 2.122557 1.264944 -0.348271 8 1 0 0.000000 1.576714 -1.471494 9 1 0 0.000000 -1.576714 -1.471494 10 1 0 1.276238 -1.091862 1.256897 11 1 0 2.122557 -1.264944 -0.348271 12 1 0 1.276238 1.091862 1.256897 13 1 0 -2.122557 1.264944 -0.348271 14 1 0 -1.276238 1.091862 1.256897 15 1 0 -1.276238 -1.091862 1.256897 16 1 0 -2.122557 -1.264944 -0.348271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5331772 3.7793014 2.3881561 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9699827498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602485580 A.U. after 9 cycles Convg = 0.3388D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001240372 -0.000655138 -0.005482357 2 6 0.000386044 0.001888714 0.000863447 3 6 -0.003488721 -0.000689495 -0.004401975 4 6 -0.003485725 -0.000733977 -0.004397154 5 6 0.000620565 -0.001592847 0.001240786 6 6 -0.001237376 -0.000699620 -0.005477536 7 1 -0.000705633 0.000565939 -0.001157694 8 1 0.000171675 -0.000796824 0.000331928 9 1 0.000059744 0.000864843 0.000151834 10 1 0.001691452 0.000623848 0.005878799 11 1 -0.000607676 -0.000888270 -0.001000084 12 1 0.001674584 0.000874261 0.005851659 13 1 -0.000477084 0.000569432 -0.001267517 14 1 0.003500392 0.000902161 0.004974317 15 1 0.003517260 0.000651749 0.005001457 16 1 -0.000379127 -0.000884777 -0.001109907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005878799 RMS 0.002493510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005981927 RMS 0.001351555 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 9 10 11 12 13 14 15 Eigenvalues --- 0.00600 0.01420 0.01645 0.02055 0.02502 Eigenvalues --- 0.04140 0.04150 0.05332 0.05548 0.05825 Eigenvalues --- 0.06293 0.06457 0.06672 0.06694 0.06895 Eigenvalues --- 0.07907 0.08096 0.08203 0.08288 0.08700 Eigenvalues --- 0.09837 0.10491 0.14995 0.15017 0.15063 Eigenvalues --- 0.15942 0.19307 0.26464 0.35790 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.37013 0.38497 0.39370 0.41529 Eigenvalues --- 0.43171 0.457051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00306 0.00000 0.00000 -0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00306 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00306 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01147 0.00991 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00455 -0.00455 -0.00921 0.01147 -0.00991 A10 A11 A12 A13 A14 1 -0.01057 0.01412 0.00123 0.00921 -0.01412 A15 A16 A17 A18 A19 1 0.01057 0.00991 -0.01147 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00455 -0.00455 -0.00991 0.01147 0.00123 A25 A26 A27 A28 A29 1 0.00921 0.01057 -0.01412 -0.00921 0.01412 A30 D1 D2 D3 D4 1 -0.01057 -0.08294 -0.08204 -0.08902 -0.08812 D5 D6 D7 D8 D9 1 -0.09708 -0.08294 -0.08902 -0.09617 -0.08204 D10 D11 D12 D13 D14 1 -0.08812 0.20326 0.21100 0.20786 0.20786 D15 D16 D17 D18 D19 1 0.21560 0.21247 0.21100 0.21874 0.21560 D20 D21 D22 D23 D24 1 -0.09708 -0.09617 -0.08902 -0.08812 -0.08294 D25 D26 D27 D28 D29 1 -0.08204 -0.08902 -0.08294 -0.08812 -0.08204 D30 D31 D32 D33 D34 1 -0.09708 -0.09617 0.20326 0.21100 0.20786 D35 D36 D37 D38 D39 1 0.20786 0.21560 0.21247 0.21100 0.21874 D40 D41 D42 1 0.21560 -0.09708 -0.09617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.00306 0.00000 0.00600 2 R2 0.00417 0.00000 0.00000 0.01420 3 R3 0.00346 0.00000 0.00058 0.01645 4 R4 -0.06454 -0.00306 0.00000 0.02055 5 R5 0.00000 0.00000 -0.00014 0.02502 6 R6 0.57967 0.00000 0.00000 0.04140 7 R7 -0.00417 0.00000 0.00000 0.04150 8 R8 -0.00346 0.00000 0.00000 0.05332 9 R9 -0.06454 0.00306 0.00000 0.05548 10 R10 -0.00346 0.00000 0.00242 0.05825 11 R11 -0.00417 0.00000 0.00000 0.06293 12 R12 0.06454 -0.00306 0.00000 0.06457 13 R13 0.00000 0.00000 0.00000 0.06672 14 R14 0.00346 0.00000 0.00195 0.06694 15 R15 0.00417 0.00000 0.00000 0.06895 16 R16 -0.57967 0.00000 0.00000 0.07907 17 A1 -0.04557 -0.01147 -0.00035 0.08096 18 A2 -0.02033 0.00991 0.00000 0.08203 19 A3 -0.01831 -0.00123 0.00000 0.08288 20 A4 0.00000 0.00000 0.00000 0.08700 21 A5 -0.00995 0.00455 0.00000 0.09837 22 A6 0.00995 -0.00455 0.00073 0.10491 23 A7 -0.10825 -0.00921 0.00000 0.14995 24 A8 0.04557 0.01147 0.00000 0.15017 25 A9 0.02033 -0.00991 0.00182 0.15063 26 A10 -0.04654 -0.01057 0.00000 0.15942 27 A11 -0.00947 0.01412 0.00000 0.19307 28 A12 0.01831 0.00123 0.00051 0.26464 29 A13 -0.10825 0.00921 0.00529 0.35790 30 A14 -0.00947 -0.01412 0.00000 0.36030 31 A15 -0.04654 0.01057 0.00000 0.36030 32 A16 0.02033 0.00991 0.00000 0.36030 33 A17 0.04557 -0.01147 0.00000 0.36062 34 A18 0.01831 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00995 0.00455 0.00000 0.36368 37 A21 -0.00995 -0.00455 -0.00871 0.37013 38 A22 -0.02033 -0.00991 0.00652 0.38497 39 A23 -0.04557 0.01147 0.00000 0.39370 40 A24 -0.01831 0.00123 0.00000 0.41529 41 A25 0.10825 0.00921 0.00000 0.43171 42 A26 0.04654 0.01057 0.00048 0.45705 43 A27 0.00947 -0.01412 0.000001000.00000 44 A28 0.10825 -0.00921 0.000001000.00000 45 A29 0.00947 0.01412 0.000001000.00000 46 A30 0.04654 -0.01057 0.000001000.00000 47 D1 0.16610 -0.08294 0.000001000.00000 48 D2 0.16412 -0.08204 0.000001000.00000 49 D3 -0.01359 -0.08902 0.000001000.00000 50 D4 -0.01557 -0.08812 0.000001000.00000 51 D5 0.05431 -0.09708 0.000001000.00000 52 D6 0.16610 -0.08294 0.000001000.00000 53 D7 -0.01359 -0.08902 0.000001000.00000 54 D8 0.05233 -0.09617 0.000001000.00000 55 D9 0.16412 -0.08204 0.000001000.00000 56 D10 -0.01557 -0.08812 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 0.00059 0.21100 0.000001000.00000 59 D13 0.01164 0.20786 0.000001000.00000 60 D14 -0.01164 0.20786 0.000001000.00000 61 D15 -0.01105 0.21560 0.000001000.00000 62 D16 0.00000 0.21247 0.000001000.00000 63 D17 -0.00059 0.21100 0.000001000.00000 64 D18 0.00000 0.21874 0.000001000.00000 65 D19 0.01105 0.21560 0.000001000.00000 66 D20 -0.05431 -0.09708 0.000001000.00000 67 D21 -0.05233 -0.09617 0.000001000.00000 68 D22 0.01359 -0.08902 0.000001000.00000 69 D23 0.01557 -0.08812 0.000001000.00000 70 D24 -0.16610 -0.08294 0.000001000.00000 71 D25 -0.16412 -0.08204 0.000001000.00000 72 D26 0.01359 -0.08902 0.000001000.00000 73 D27 -0.16610 -0.08294 0.000001000.00000 74 D28 0.01557 -0.08812 0.000001000.00000 75 D29 -0.16412 -0.08204 0.000001000.00000 76 D30 0.05431 -0.09708 0.000001000.00000 77 D31 0.05233 -0.09617 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 0.00059 0.21100 0.000001000.00000 80 D34 0.01164 0.20786 0.000001000.00000 81 D35 -0.01164 0.20786 0.000001000.00000 82 D36 -0.01105 0.21560 0.000001000.00000 83 D37 0.00000 0.21247 0.000001000.00000 84 D38 -0.00059 0.21100 0.000001000.00000 85 D39 0.00000 0.21874 0.000001000.00000 86 D40 0.01105 0.21560 0.000001000.00000 87 D41 -0.05431 -0.09708 0.000001000.00000 88 D42 -0.05233 -0.09617 0.000001000.00000 RFO step: Lambda0=6.004723923D-03 Lambda=-5.98693369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00730092 RMS(Int)= 0.00003623 Iteration 2 RMS(Cart)= 0.00003983 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.00032 0.00000 0.00060 -0.00058 2.60982 R2 2.02970 -0.00038 0.00000 -0.00029 -0.00029 2.02941 R3 2.04523 -0.00598 0.00000 -0.01602 -0.00668 2.03854 R4 2.61040 0.00032 0.00000 0.00044 -0.00058 2.60982 R5 2.03410 0.00012 0.00000 -0.00025 -0.00025 2.03385 R6 4.02624 0.00134 0.00000 0.01752 0.01871 4.04495 R7 2.02970 -0.00038 0.00000 -0.00029 -0.00029 2.02941 R8 2.04523 -0.00598 0.00000 -0.01602 -0.00668 2.03854 R9 2.61040 0.00032 0.00000 0.00060 -0.00058 2.60982 R10 2.04523 -0.00598 0.00000 -0.01602 -0.00668 2.03854 R11 2.02970 -0.00038 0.00000 -0.00029 -0.00029 2.02941 R12 2.61040 0.00032 0.00000 0.00044 -0.00058 2.60982 R13 2.03410 0.00012 0.00000 -0.00025 -0.00025 2.03385 R14 2.04523 -0.00598 0.00000 -0.01602 -0.00668 2.03854 R15 2.02970 -0.00038 0.00000 -0.00029 -0.00029 2.02941 R16 4.02624 0.00134 0.00000 0.01752 0.01871 4.04495 A1 2.08616 0.00002 0.00000 0.00280 0.00256 2.08871 A2 2.06619 0.00054 0.00000 0.00945 0.00382 2.07000 A3 2.01438 -0.00083 0.00000 -0.01190 -0.00369 2.01069 A4 2.12668 -0.00057 0.00000 -0.00312 0.00034 2.12702 A5 2.04967 0.00025 0.00000 0.00211 0.00013 2.04980 A6 2.04967 0.00025 0.00000 0.00187 0.00013 2.04980 A7 1.80604 0.00011 0.00000 -0.00350 -0.00341 1.80263 A8 2.08616 0.00002 0.00000 0.00341 0.00256 2.08871 A9 2.06619 0.00054 0.00000 0.00892 0.00382 2.07000 A10 1.75776 0.00028 0.00000 0.00171 0.00058 1.75835 A11 1.59534 0.00010 0.00000 0.00021 -0.00279 1.59255 A12 2.01438 -0.00083 0.00000 -0.01183 -0.00369 2.01069 A13 1.80604 0.00011 0.00000 -0.00301 -0.00341 1.80263 A14 1.59534 0.00010 0.00000 -0.00054 -0.00279 1.59255 A15 1.75776 0.00028 0.00000 0.00227 0.00058 1.75835 A16 2.06619 0.00054 0.00000 0.00945 0.00382 2.07000 A17 2.08616 0.00002 0.00000 0.00280 0.00256 2.08871 A18 2.01438 -0.00083 0.00000 -0.01190 -0.00369 2.01069 A19 2.12668 -0.00057 0.00000 -0.00312 0.00034 2.12702 A20 2.04967 0.00025 0.00000 0.00211 0.00013 2.04980 A21 2.04967 0.00025 0.00000 0.00187 0.00013 2.04980 A22 2.06619 0.00054 0.00000 0.00892 0.00382 2.07000 A23 2.08616 0.00002 0.00000 0.00341 0.00256 2.08871 A24 2.01438 -0.00083 0.00000 -0.01183 -0.00369 2.01069 A25 1.80604 0.00011 0.00000 -0.00301 -0.00341 1.80263 A26 1.75776 0.00028 0.00000 0.00227 0.00058 1.75835 A27 1.59534 0.00010 0.00000 -0.00054 -0.00279 1.59255 A28 1.80604 0.00011 0.00000 -0.00350 -0.00341 1.80263 A29 1.59534 0.00010 0.00000 0.00021 -0.00279 1.59255 A30 1.75776 0.00028 0.00000 0.00171 0.00058 1.75835 D1 3.05930 0.00052 0.00000 0.00808 0.00653 3.06584 D2 0.28381 0.00069 0.00000 0.00502 0.00463 0.28844 D3 -0.60453 -0.00028 0.00000 0.00533 0.01104 -0.59349 D4 2.90316 -0.00011 0.00000 0.00227 0.00915 2.91230 D5 -1.12513 -0.00009 0.00000 -0.01120 -0.00698 -1.13211 D6 -3.05930 -0.00052 0.00000 -0.01250 -0.00653 -3.06584 D7 0.60453 0.00028 0.00000 -0.01007 -0.01104 0.59349 D8 1.65037 -0.00026 0.00000 -0.00809 -0.00509 1.64528 D9 -0.28381 -0.00069 0.00000 -0.00938 -0.00463 -0.28844 D10 -2.90316 0.00011 0.00000 -0.00696 -0.00915 -2.91230 D11 0.00000 0.00000 0.00000 0.00541 0.00000 0.00000 D12 2.08848 0.00061 0.00000 0.01460 0.00261 2.09110 D13 -2.16656 -0.00018 0.00000 0.00256 -0.00172 -2.16828 D14 2.16656 0.00018 0.00000 0.00851 0.00172 2.16828 D15 -2.02814 0.00079 0.00000 0.01770 0.00434 -2.02381 D16 0.00000 0.00000 0.00000 0.00565 0.00000 0.00000 D17 -2.08848 -0.00061 0.00000 -0.00337 -0.00261 -2.09110 D18 0.00000 0.00000 0.00000 0.00582 0.00000 0.00000 D19 2.02814 -0.00079 0.00000 -0.00622 -0.00434 2.02381 D20 1.12513 0.00009 0.00000 0.00604 0.00698 1.13211 D21 -1.65037 0.00026 0.00000 0.00297 0.00509 -1.64528 D22 -0.60453 -0.00028 0.00000 0.00533 0.01104 -0.59349 D23 2.90316 -0.00011 0.00000 0.00227 0.00915 2.91230 D24 3.05930 0.00052 0.00000 0.00808 0.00653 3.06584 D25 0.28381 0.00069 0.00000 0.00502 0.00463 0.28844 D26 0.60453 0.00028 0.00000 -0.01007 -0.01104 0.59349 D27 -3.05930 -0.00052 0.00000 -0.01250 -0.00653 -3.06584 D28 -2.90316 0.00011 0.00000 -0.00696 -0.00915 -2.91230 D29 -0.28381 -0.00069 0.00000 -0.00938 -0.00463 -0.28844 D30 1.12513 0.00009 0.00000 0.00604 0.00698 1.13211 D31 -1.65037 0.00026 0.00000 0.00297 0.00509 -1.64528 D32 0.00000 0.00000 0.00000 0.00541 0.00000 0.00000 D33 -2.08848 -0.00061 0.00000 -0.00337 -0.00261 -2.09110 D34 2.16656 0.00018 0.00000 0.00851 0.00172 2.16828 D35 -2.16656 -0.00018 0.00000 0.00256 -0.00172 -2.16828 D36 2.02814 -0.00079 0.00000 -0.00622 -0.00434 2.02381 D37 0.00000 0.00000 0.00000 0.00565 0.00000 0.00000 D38 2.08848 0.00061 0.00000 0.01460 0.00261 2.09110 D39 0.00000 0.00000 0.00000 0.00582 0.00000 0.00000 D40 -2.02814 0.00079 0.00000 0.01770 0.00434 -2.02381 D41 -1.12513 -0.00009 0.00000 -0.01120 -0.00698 -1.13211 D42 1.65037 -0.00026 0.00000 -0.00809 -0.00509 1.64528 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.012121 0.001800 NO RMS Displacement 0.004276 0.001200 NO Predicted change in Energy=-1.965475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998371 0.426748 2.401851 2 6 0 -1.678563 0.832518 2.373994 3 6 0 -0.822502 0.459998 1.356298 4 6 0 -0.679476 -1.663281 1.586423 5 6 0 -1.493131 -1.920281 2.672348 6 6 0 -2.855344 -1.696531 2.631976 7 1 0 -3.614311 0.678476 3.244791 8 1 0 -1.236762 1.147647 3.303433 9 1 0 -1.026855 -1.968504 3.641167 10 1 0 -3.377573 -1.856198 1.701660 11 1 0 -3.444525 -1.842052 3.517971 12 1 0 -3.523736 0.313642 1.466489 13 1 0 0.213927 0.736976 1.405238 14 1 0 -1.221754 0.348819 0.360335 15 1 0 -1.075591 -1.821021 0.595507 16 1 0 0.383712 -1.783552 1.678417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381057 0.000000 3 C 2.414268 1.381057 0.000000 4 C 3.226518 2.801332 2.140497 0.000000 5 C 2.801332 2.775123 2.801332 1.381057 0.000000 6 C 2.140497 2.801332 3.226518 2.414268 1.381057 7 H 1.073917 2.128176 3.377623 4.104542 3.403033 8 H 2.106136 1.076266 2.106136 3.340660 3.142638 9 H 3.340660 3.142638 3.340660 2.106136 1.076266 10 H 2.417831 3.250825 3.465895 2.707439 2.120722 11 H 2.567534 3.403033 4.104542 3.377623 2.128176 12 H 1.078751 2.120722 2.707439 3.465895 3.250825 13 H 3.377623 2.128176 1.073917 2.567534 3.403033 14 H 2.707439 2.120722 1.078751 2.417831 3.250825 15 H 3.465895 3.250825 2.417831 1.078751 2.120722 16 H 4.104542 3.403033 2.567534 1.073917 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.567534 0.000000 8 H 3.340660 2.424107 0.000000 9 H 2.106136 3.722706 3.141420 0.000000 10 H 1.078751 2.976889 4.021422 3.049619 0.000000 11 H 1.073917 2.540967 3.722706 2.424107 1.817599 12 H 2.417831 1.817599 3.049619 4.021422 2.187436 13 H 4.104542 4.247679 2.424107 3.722706 4.439740 14 H 3.465895 3.762059 3.049619 4.021422 3.362857 15 H 2.707439 4.439740 4.021422 3.049619 2.554199 16 H 3.377623 4.949676 3.722706 2.424107 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.976889 0.000000 13 H 4.949676 3.762059 0.000000 14 H 4.439740 2.554199 1.817599 0.000000 15 H 3.762059 3.362857 2.976889 2.187436 0.000000 16 H 4.247679 4.439740 2.540967 2.976889 1.817599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207134 1.070248 0.177864 2 6 0 0.000000 1.387561 -0.413286 3 6 0 -1.207134 1.070248 0.177864 4 6 0 -1.207134 -1.070248 0.177864 5 6 0 0.000000 -1.387561 -0.413286 6 6 0 1.207134 -1.070248 0.177864 7 1 0 2.123840 1.270484 -0.344490 8 1 0 0.000000 1.570710 -1.473854 9 1 0 0.000000 -1.570710 -1.473854 10 1 0 1.277099 -1.093718 1.254088 11 1 0 2.123840 -1.270484 -0.344490 12 1 0 1.277099 1.093718 1.254088 13 1 0 -2.123840 1.270484 -0.344490 14 1 0 -1.277099 1.093718 1.254088 15 1 0 -1.277099 -1.093718 1.254088 16 1 0 -2.123840 -1.270484 -0.344490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320421 3.7630613 2.3816835 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8267455759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602688016 A.U. after 9 cycles Convg = 0.2430D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471822 -0.001057001 -0.003217887 2 6 0.000185266 0.001625507 0.000437245 3 6 -0.002191035 -0.001083273 -0.002391767 4 6 -0.002280709 0.000247965 -0.002536049 5 6 0.000392813 -0.001455595 0.000771181 6 6 -0.000561496 0.000274237 -0.003362169 7 1 -0.000377743 0.000431173 -0.000704295 8 1 0.000131794 -0.000423507 0.000260805 9 1 0.000070729 0.000483034 0.000162552 10 1 0.000892851 0.000179539 0.003454860 11 1 -0.000307094 -0.000617649 -0.000590621 12 1 0.000859041 0.000681463 0.003400460 13 1 -0.000324580 0.000431985 -0.000729841 14 1 0.002101052 0.000700442 0.002803646 15 1 0.002134863 0.000198518 0.002858046 16 1 -0.000253931 -0.000616837 -0.000616167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454860 RMS 0.001495856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003438281 RMS 0.000788842 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 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00600 0.01427 0.01572 0.02054 0.02352 Eigenvalues --- 0.04121 0.04152 0.05314 0.05547 0.05759 Eigenvalues --- 0.06303 0.06449 0.06646 0.06693 0.06888 Eigenvalues --- 0.07896 0.08109 0.08193 0.08285 0.08702 Eigenvalues --- 0.09813 0.10479 0.14862 0.15005 0.15025 Eigenvalues --- 0.15887 0.19272 0.26449 0.35825 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.37000 0.38644 0.39377 0.41524 Eigenvalues --- 0.43182 0.457131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01148 0.00995 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00452 -0.00452 -0.00924 0.01148 -0.00995 A10 A11 A12 A13 A14 1 -0.01061 0.01419 0.00123 0.00924 -0.01419 A15 A16 A17 A18 A19 1 0.01061 0.00995 -0.01148 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00452 -0.00452 -0.00995 0.01148 0.00123 A25 A26 A27 A28 A29 1 0.00924 0.01061 -0.01419 -0.00924 0.01419 A30 D1 D2 D3 D4 1 -0.01061 -0.08275 -0.08186 -0.08887 -0.08797 D5 D6 D7 D8 D9 1 -0.09701 -0.08275 -0.08887 -0.09612 -0.08186 D10 D11 D12 D13 D14 1 -0.08797 0.20329 0.21108 0.20791 0.20791 D15 D16 D17 D18 D19 1 0.21570 0.21252 0.21108 0.21887 0.21570 D20 D21 D22 D23 D24 1 -0.09701 -0.09612 -0.08887 -0.08797 -0.08275 D25 D26 D27 D28 D29 1 -0.08186 -0.08887 -0.08275 -0.08797 -0.08186 D30 D31 D32 D33 D34 1 -0.09701 -0.09612 0.20329 0.21108 0.20791 D35 D36 D37 D38 D39 1 0.20791 0.21570 0.21252 0.21108 0.21887 D40 D41 D42 1 0.21570 -0.09701 -0.09612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00307 0.00000 0.00600 2 R2 0.00417 0.00000 0.00000 0.01427 3 R3 0.00346 0.00000 0.00009 0.01572 4 R4 -0.06460 -0.00307 0.00000 0.02054 5 R5 0.00000 0.00000 -0.00037 0.02352 6 R6 0.57949 0.00000 0.00000 0.04121 7 R7 -0.00417 0.00000 0.00000 0.04152 8 R8 -0.00346 0.00000 0.00000 0.05314 9 R9 -0.06460 0.00307 0.00000 0.05547 10 R10 -0.00346 0.00000 0.00150 0.05759 11 R11 -0.00417 0.00000 0.00000 0.06303 12 R12 0.06460 -0.00307 0.00000 0.06449 13 R13 0.00000 0.00000 0.00000 0.06646 14 R14 0.00346 0.00000 0.00130 0.06693 15 R15 0.00417 0.00000 0.00000 0.06888 16 R16 -0.57949 0.00000 0.00000 0.07896 17 A1 -0.04528 -0.01148 -0.00003 0.08109 18 A2 -0.01986 0.00995 0.00000 0.08193 19 A3 -0.01795 -0.00123 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.01001 0.00452 0.00000 0.09813 22 A6 0.01001 -0.00452 0.00038 0.10479 23 A7 -0.10823 -0.00924 0.00137 0.14862 24 A8 0.04528 0.01148 0.00000 0.15005 25 A9 0.01986 -0.00995 0.00000 0.15025 26 A10 -0.04622 -0.01061 0.00000 0.15887 27 A11 -0.00924 0.01419 0.00000 0.19272 28 A12 0.01795 0.00123 0.00024 0.26449 29 A13 -0.10823 0.00924 0.00276 0.35825 30 A14 -0.00924 -0.01419 0.00000 0.36030 31 A15 -0.04622 0.01061 0.00000 0.36030 32 A16 0.01986 0.00995 0.00000 0.36030 33 A17 0.04528 -0.01148 0.00000 0.36062 34 A18 0.01795 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01001 0.00452 0.00000 0.36368 37 A21 -0.01001 -0.00452 -0.00472 0.37000 38 A22 -0.01986 -0.00995 0.00430 0.38644 39 A23 -0.04528 0.01148 0.00000 0.39377 40 A24 -0.01795 0.00123 0.00000 0.41524 41 A25 0.10823 0.00924 0.00000 0.43182 42 A26 0.04622 0.01061 0.00044 0.45713 43 A27 0.00924 -0.01419 0.000001000.00000 44 A28 0.10823 -0.00924 0.000001000.00000 45 A29 0.00924 0.01419 0.000001000.00000 46 A30 0.04622 -0.01061 0.000001000.00000 47 D1 0.16633 -0.08275 0.000001000.00000 48 D2 0.16435 -0.08186 0.000001000.00000 49 D3 -0.01376 -0.08887 0.000001000.00000 50 D4 -0.01574 -0.08797 0.000001000.00000 51 D5 0.05446 -0.09701 0.000001000.00000 52 D6 0.16633 -0.08275 0.000001000.00000 53 D7 -0.01376 -0.08887 0.000001000.00000 54 D8 0.05248 -0.09612 0.000001000.00000 55 D9 0.16435 -0.08186 0.000001000.00000 56 D10 -0.01574 -0.08797 0.000001000.00000 57 D11 0.00000 0.20329 0.000001000.00000 58 D12 0.00067 0.21108 0.000001000.00000 59 D13 0.01163 0.20791 0.000001000.00000 60 D14 -0.01163 0.20791 0.000001000.00000 61 D15 -0.01095 0.21570 0.000001000.00000 62 D16 0.00000 0.21252 0.000001000.00000 63 D17 -0.00067 0.21108 0.000001000.00000 64 D18 0.00000 0.21887 0.000001000.00000 65 D19 0.01095 0.21570 0.000001000.00000 66 D20 -0.05446 -0.09701 0.000001000.00000 67 D21 -0.05248 -0.09612 0.000001000.00000 68 D22 0.01376 -0.08887 0.000001000.00000 69 D23 0.01574 -0.08797 0.000001000.00000 70 D24 -0.16633 -0.08275 0.000001000.00000 71 D25 -0.16435 -0.08186 0.000001000.00000 72 D26 0.01376 -0.08887 0.000001000.00000 73 D27 -0.16633 -0.08275 0.000001000.00000 74 D28 0.01574 -0.08797 0.000001000.00000 75 D29 -0.16435 -0.08186 0.000001000.00000 76 D30 0.05446 -0.09701 0.000001000.00000 77 D31 0.05248 -0.09612 0.000001000.00000 78 D32 0.00000 0.20329 0.000001000.00000 79 D33 0.00067 0.21108 0.000001000.00000 80 D34 0.01163 0.20791 0.000001000.00000 81 D35 -0.01163 0.20791 0.000001000.00000 82 D36 -0.01095 0.21570 0.000001000.00000 83 D37 0.00000 0.21252 0.000001000.00000 84 D38 -0.00067 0.21108 0.000001000.00000 85 D39 0.00000 0.21887 0.000001000.00000 86 D40 0.01095 0.21570 0.000001000.00000 87 D41 -0.05446 -0.09701 0.000001000.00000 88 D42 -0.05248 -0.09612 0.000001000.00000 RFO step: Lambda0=5.998173609D-03 Lambda=-2.14191934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396781 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60982 0.00012 0.00000 0.00077 0.00014 2.60996 R2 2.02941 -0.00024 0.00000 -0.00006 -0.00006 2.02935 R3 2.03854 -0.00344 0.00000 -0.00894 -0.00400 2.03455 R4 2.60982 0.00012 0.00000 0.00068 0.00014 2.60996 R5 2.03385 0.00016 0.00000 0.00015 0.00015 2.03400 R6 4.04495 0.00066 0.00000 0.00096 0.00160 4.04655 R7 2.02941 -0.00024 0.00000 -0.00006 -0.00006 2.02935 R8 2.03854 -0.00344 0.00000 -0.00894 -0.00400 2.03455 R9 2.60982 0.00012 0.00000 0.00077 0.00014 2.60996 R10 2.03854 -0.00344 0.00000 -0.00894 -0.00400 2.03455 R11 2.02941 -0.00024 0.00000 -0.00006 -0.00006 2.02935 R12 2.60982 0.00012 0.00000 0.00068 0.00014 2.60996 R13 2.03385 0.00016 0.00000 0.00015 0.00015 2.03400 R14 2.03854 -0.00344 0.00000 -0.00894 -0.00400 2.03455 R15 2.02941 -0.00024 0.00000 -0.00006 -0.00006 2.02935 R16 4.04495 0.00066 0.00000 0.00096 0.00160 4.04655 A1 2.08871 -0.00008 0.00000 0.00008 -0.00006 2.08866 A2 2.07000 0.00034 0.00000 0.00533 0.00234 2.07234 A3 2.01069 -0.00051 0.00000 -0.00836 -0.00402 2.00667 A4 2.12702 -0.00053 0.00000 -0.00399 -0.00216 2.12486 A5 2.04980 0.00023 0.00000 0.00143 0.00038 2.05018 A6 2.04980 0.00023 0.00000 0.00130 0.00038 2.05018 A7 1.80263 0.00015 0.00000 0.00026 0.00032 1.80295 A8 2.08871 -0.00008 0.00000 0.00040 -0.00006 2.08866 A9 2.07000 0.00034 0.00000 0.00505 0.00234 2.07234 A10 1.75835 0.00022 0.00000 0.00260 0.00199 1.76034 A11 1.59255 0.00010 0.00000 0.00261 0.00100 1.59356 A12 2.01069 -0.00051 0.00000 -0.00833 -0.00402 2.00667 A13 1.80263 0.00015 0.00000 0.00052 0.00032 1.80295 A14 1.59255 0.00010 0.00000 0.00221 0.00100 1.59356 A15 1.75835 0.00022 0.00000 0.00289 0.00199 1.76034 A16 2.07000 0.00034 0.00000 0.00533 0.00234 2.07234 A17 2.08871 -0.00008 0.00000 0.00008 -0.00006 2.08866 A18 2.01069 -0.00051 0.00000 -0.00836 -0.00402 2.00667 A19 2.12702 -0.00053 0.00000 -0.00399 -0.00216 2.12486 A20 2.04980 0.00023 0.00000 0.00143 0.00038 2.05018 A21 2.04980 0.00023 0.00000 0.00130 0.00038 2.05018 A22 2.07000 0.00034 0.00000 0.00505 0.00234 2.07234 A23 2.08871 -0.00008 0.00000 0.00040 -0.00006 2.08866 A24 2.01069 -0.00051 0.00000 -0.00833 -0.00402 2.00667 A25 1.80263 0.00015 0.00000 0.00052 0.00032 1.80295 A26 1.75835 0.00022 0.00000 0.00289 0.00199 1.76034 A27 1.59255 0.00010 0.00000 0.00221 0.00100 1.59356 A28 1.80263 0.00015 0.00000 0.00026 0.00032 1.80295 A29 1.59255 0.00010 0.00000 0.00261 0.00100 1.59356 A30 1.75835 0.00022 0.00000 0.00260 0.00199 1.76034 D1 3.06584 0.00032 0.00000 0.00402 0.00320 3.06903 D2 0.28844 0.00050 0.00000 0.00759 0.00738 0.29583 D3 -0.59349 -0.00034 0.00000 -0.00463 -0.00161 -0.59510 D4 2.91230 -0.00016 0.00000 -0.00106 0.00257 2.91488 D5 -1.13211 0.00002 0.00000 -0.00275 -0.00053 -1.13264 D6 -3.06584 -0.00032 0.00000 -0.00635 -0.00320 -3.06903 D7 0.59349 0.00034 0.00000 0.00213 0.00161 0.59510 D8 1.64528 -0.00015 0.00000 -0.00630 -0.00471 1.64057 D9 -0.28844 -0.00050 0.00000 -0.00989 -0.00738 -0.29583 D10 -2.91230 0.00016 0.00000 -0.00142 -0.00257 -2.91488 D11 0.00000 0.00000 0.00000 0.00286 0.00000 0.00000 D12 2.09110 0.00041 0.00000 0.00911 0.00277 2.09387 D13 -2.16828 -0.00006 0.00000 0.00137 -0.00089 -2.16917 D14 2.16828 0.00006 0.00000 0.00449 0.00089 2.16917 D15 -2.02381 0.00047 0.00000 0.01074 0.00366 -2.02015 D16 0.00000 0.00000 0.00000 0.00299 0.00000 0.00000 D17 -2.09110 -0.00041 0.00000 -0.00317 -0.00277 -2.09387 D18 0.00000 0.00000 0.00000 0.00308 0.00000 0.00000 D19 2.02381 -0.00047 0.00000 -0.00466 -0.00366 2.02015 D20 1.13211 -0.00002 0.00000 0.00001 0.00053 1.13264 D21 -1.64528 0.00015 0.00000 0.00359 0.00471 -1.64057 D22 -0.59349 -0.00034 0.00000 -0.00463 -0.00161 -0.59510 D23 2.91230 -0.00016 0.00000 -0.00106 0.00257 2.91488 D24 3.06584 0.00032 0.00000 0.00402 0.00320 3.06903 D25 0.28844 0.00050 0.00000 0.00759 0.00738 0.29583 D26 0.59349 0.00034 0.00000 0.00213 0.00161 0.59510 D27 -3.06584 -0.00032 0.00000 -0.00635 -0.00320 -3.06903 D28 -2.91230 0.00016 0.00000 -0.00142 -0.00257 -2.91488 D29 -0.28844 -0.00050 0.00000 -0.00989 -0.00738 -0.29583 D30 1.13211 -0.00002 0.00000 0.00001 0.00053 1.13264 D31 -1.64528 0.00015 0.00000 0.00359 0.00471 -1.64057 D32 0.00000 0.00000 0.00000 0.00286 0.00000 0.00000 D33 -2.09110 -0.00041 0.00000 -0.00317 -0.00277 -2.09387 D34 2.16828 0.00006 0.00000 0.00449 0.00089 2.16917 D35 -2.16828 -0.00006 0.00000 0.00137 -0.00089 -2.16917 D36 2.02381 -0.00047 0.00000 -0.00466 -0.00366 2.02015 D37 0.00000 0.00000 0.00000 0.00299 0.00000 0.00000 D38 2.09110 0.00041 0.00000 0.00911 0.00277 2.09387 D39 0.00000 0.00000 0.00000 0.00308 0.00000 0.00000 D40 -2.02381 0.00047 0.00000 0.01074 0.00366 -2.02015 D41 -1.13211 0.00002 0.00000 -0.00275 -0.00053 -1.13264 D42 1.64528 -0.00015 0.00000 -0.00630 -0.00471 1.64057 Item Value Threshold Converged? Maximum Force 0.003438 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.006670 0.001800 NO RMS Displacement 0.002170 0.001200 NO Predicted change in Energy=-7.806248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997709 0.427205 2.401720 2 6 0 -1.677977 0.833567 2.375247 3 6 0 -0.823028 0.460436 1.356738 4 6 0 -0.679945 -1.663682 1.586954 5 6 0 -1.492430 -1.920952 2.673787 6 6 0 -2.854627 -1.696913 2.631936 7 1 0 -3.615234 0.680751 3.242914 8 1 0 -1.235564 1.144693 3.305834 9 1 0 -1.026093 -1.964974 3.642865 10 1 0 -3.377338 -1.857346 1.704478 11 1 0 -3.445112 -1.844777 3.516636 12 1 0 -3.523695 0.315385 1.468994 13 1 0 0.212982 0.739251 1.403371 14 1 0 -1.219867 0.350590 0.361953 15 1 0 -1.073510 -1.822140 0.597438 16 1 0 0.383104 -1.786278 1.677093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381132 0.000000 3 C 2.412951 1.381132 0.000000 4 C 3.226094 2.802450 2.141343 0.000000 5 C 2.802450 2.776856 2.802450 1.381132 0.000000 6 C 2.141343 2.802450 3.226094 2.412951 1.381132 7 H 1.073885 2.128183 3.376776 4.105422 3.405740 8 H 2.106506 1.076346 2.106506 3.339196 3.140644 9 H 3.339196 3.140644 3.339196 2.106506 1.076346 10 H 2.418560 3.252502 3.466632 2.706888 2.120491 11 H 2.570040 3.405740 4.105422 3.376776 2.128183 12 H 1.076635 2.120491 2.706888 3.466632 3.252502 13 H 3.376776 2.128183 1.073885 2.570040 3.405740 14 H 2.706888 2.120491 1.076635 2.418560 3.252502 15 H 3.466632 3.252502 2.418560 1.076635 2.120491 16 H 4.105422 3.405740 2.570040 1.073885 2.128183 6 7 8 9 10 6 C 0.000000 7 H 2.570040 0.000000 8 H 3.339196 2.425290 0.000000 9 H 2.106506 3.723369 3.134884 0.000000 10 H 1.076635 2.977468 4.020420 3.049144 0.000000 11 H 1.073885 2.546008 3.723369 2.425290 1.813468 12 H 2.418560 1.813468 3.049144 4.020420 2.190350 13 H 4.105422 4.247656 2.425290 3.723369 4.441101 14 H 3.466632 3.761213 3.049144 4.020420 3.366309 15 H 2.706888 4.441101 4.020420 3.049144 2.556248 16 H 3.376776 4.952246 3.723369 2.425290 3.761213 11 12 13 14 15 11 H 0.000000 12 H 2.977468 0.000000 13 H 4.952246 3.761213 0.000000 14 H 4.441101 2.556248 1.813468 0.000000 15 H 3.761213 3.366309 2.977468 2.190350 0.000000 16 H 4.247656 4.441101 2.546008 2.977468 1.813468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206475 1.070671 0.178309 2 6 0 0.000000 1.388428 -0.414121 3 6 0 -1.206475 1.070671 0.178309 4 6 0 -1.206475 -1.070671 0.178309 5 6 0 0.000000 -1.388428 -0.414121 6 6 0 1.206475 -1.070671 0.178309 7 1 0 2.123828 1.273004 -0.342032 8 1 0 0.000000 1.567442 -1.475476 9 1 0 0.000000 -1.567442 -1.475476 10 1 0 1.278124 -1.095175 1.252278 11 1 0 2.123828 -1.273004 -0.342032 12 1 0 1.278124 1.095175 1.252278 13 1 0 -2.123828 1.273004 -0.342032 14 1 0 -1.278124 1.095175 1.252278 15 1 0 -1.278124 -1.095175 1.252278 16 1 0 -2.123828 -1.273004 -0.342032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343683 3.7594788 2.3810857 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8267144974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602769596 A.U. after 8 cycles Convg = 0.4157D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313565 -0.000662940 -0.001587974 2 6 0.000043719 0.000843359 0.000117802 3 6 -0.001027315 -0.000673847 -0.001245001 4 6 -0.001089582 0.000250521 -0.001345186 5 6 0.000153435 -0.000785411 0.000294331 6 6 -0.000375831 0.000261428 -0.001688159 7 1 -0.000222374 0.000247550 -0.000367684 8 1 0.000044999 -0.000188847 0.000087641 9 1 0.000018304 0.000207453 0.000044689 10 1 0.000496411 0.000064752 0.001853913 11 1 -0.000182289 -0.000347519 -0.000303189 12 1 0.000473926 0.000398551 0.001817735 13 1 -0.000154289 0.000248590 -0.000400400 14 1 0.001113085 0.000408318 0.001510605 15 1 0.001135570 0.000074519 0.001546783 16 1 -0.000114204 -0.000346478 -0.000335905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853913 RMS 0.000784178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001847695 RMS 0.000420911 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 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00600 0.01427 0.01633 0.02057 0.02157 Eigenvalues --- 0.04125 0.04146 0.05312 0.05460 0.05542 Eigenvalues --- 0.06300 0.06455 0.06642 0.06872 0.06891 Eigenvalues --- 0.07886 0.08061 0.08191 0.08284 0.08700 Eigenvalues --- 0.09821 0.10498 0.13939 0.14980 0.15002 Eigenvalues --- 0.15893 0.19259 0.25452 0.35811 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36755 0.39217 0.39378 0.41515 Eigenvalues --- 0.43180 0.454981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01145 0.00991 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00458 -0.00458 -0.00923 0.01145 -0.00991 A10 A11 A12 A13 A14 1 -0.01059 0.01420 0.00123 0.00923 -0.01420 A15 A16 A17 A18 A19 1 0.01059 0.00991 -0.01145 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00458 -0.00458 -0.00991 0.01145 0.00123 A25 A26 A27 A28 A29 1 0.00923 0.01059 -0.01420 -0.00923 0.01420 A30 D1 D2 D3 D4 1 -0.01059 -0.08275 -0.08183 -0.08884 -0.08792 D5 D6 D7 D8 D9 1 -0.09699 -0.08275 -0.08884 -0.09607 -0.08183 D10 D11 D12 D13 D14 1 -0.08792 0.20338 0.21113 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21568 0.21248 0.21113 0.21888 0.21568 D20 D21 D22 D23 D24 1 -0.09699 -0.09607 -0.08884 -0.08792 -0.08275 D25 D26 D27 D28 D29 1 -0.08183 -0.08884 -0.08275 -0.08792 -0.08183 D30 D31 D32 D33 D34 1 -0.09699 -0.09607 0.20338 0.21113 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21568 0.21248 0.21113 0.21888 D40 D41 D42 1 0.21568 -0.09699 -0.09607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00600 2 R2 0.00417 0.00000 0.00000 0.01427 3 R3 0.00346 0.00000 0.00008 0.01633 4 R4 -0.06461 -0.00308 0.00000 0.02057 5 R5 0.00000 0.00000 -0.00033 0.02157 6 R6 0.57942 0.00000 0.00000 0.04125 7 R7 -0.00417 0.00000 0.00000 0.04146 8 R8 -0.00346 0.00000 0.00000 0.05312 9 R9 -0.06461 0.00308 0.00086 0.05460 10 R10 -0.00346 0.00000 0.00000 0.05542 11 R11 -0.00417 0.00000 0.00000 0.06300 12 R12 0.06461 -0.00308 0.00000 0.06455 13 R13 0.00000 0.00000 0.00000 0.06642 14 R14 0.00346 0.00000 0.00066 0.06872 15 R15 0.00417 0.00000 0.00000 0.06891 16 R16 -0.57942 0.00000 0.00000 0.07886 17 A1 -0.04553 -0.01145 0.00002 0.08061 18 A2 -0.02007 0.00991 0.00000 0.08191 19 A3 -0.01805 -0.00123 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08700 21 A5 -0.00998 0.00458 0.00000 0.09821 22 A6 0.00998 -0.00458 0.00019 0.10498 23 A7 -0.10821 -0.00923 0.00059 0.13939 24 A8 0.04553 0.01145 0.00000 0.14980 25 A9 0.02007 -0.00991 0.00000 0.15002 26 A10 -0.04614 -0.01059 0.00000 0.15893 27 A11 -0.00911 0.01420 0.00000 0.19259 28 A12 0.01805 0.00123 0.00055 0.25452 29 A13 -0.10821 0.00923 0.00152 0.35811 30 A14 -0.00911 -0.01420 0.00000 0.36030 31 A15 -0.04614 0.01059 0.00000 0.36030 32 A16 0.02007 0.00991 0.00000 0.36030 33 A17 0.04553 -0.01145 0.00000 0.36062 34 A18 0.01805 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00998 0.00458 0.00000 0.36368 37 A21 -0.00998 -0.00458 -0.00205 0.36755 38 A22 -0.02007 -0.00991 0.00259 0.39217 39 A23 -0.04553 0.01145 0.00000 0.39378 40 A24 -0.01805 0.00123 0.00000 0.41515 41 A25 0.10821 0.00923 0.00000 0.43180 42 A26 0.04614 0.01059 0.00064 0.45498 43 A27 0.00911 -0.01420 0.000001000.00000 44 A28 0.10821 -0.00923 0.000001000.00000 45 A29 0.00911 0.01420 0.000001000.00000 46 A30 0.04614 -0.01059 0.000001000.00000 47 D1 0.16632 -0.08275 0.000001000.00000 48 D2 0.16432 -0.08183 0.000001000.00000 49 D3 -0.01378 -0.08884 0.000001000.00000 50 D4 -0.01579 -0.08792 0.000001000.00000 51 D5 0.05460 -0.09699 0.000001000.00000 52 D6 0.16632 -0.08275 0.000001000.00000 53 D7 -0.01378 -0.08884 0.000001000.00000 54 D8 0.05260 -0.09607 0.000001000.00000 55 D9 0.16432 -0.08183 0.000001000.00000 56 D10 -0.01579 -0.08792 0.000001000.00000 57 D11 0.00000 0.20338 0.000001000.00000 58 D12 0.00068 0.21113 0.000001000.00000 59 D13 0.01170 0.20793 0.000001000.00000 60 D14 -0.01170 0.20793 0.000001000.00000 61 D15 -0.01103 0.21568 0.000001000.00000 62 D16 0.00000 0.21248 0.000001000.00000 63 D17 -0.00068 0.21113 0.000001000.00000 64 D18 0.00000 0.21888 0.000001000.00000 65 D19 0.01103 0.21568 0.000001000.00000 66 D20 -0.05460 -0.09699 0.000001000.00000 67 D21 -0.05260 -0.09607 0.000001000.00000 68 D22 0.01378 -0.08884 0.000001000.00000 69 D23 0.01579 -0.08792 0.000001000.00000 70 D24 -0.16632 -0.08275 0.000001000.00000 71 D25 -0.16432 -0.08183 0.000001000.00000 72 D26 0.01378 -0.08884 0.000001000.00000 73 D27 -0.16632 -0.08275 0.000001000.00000 74 D28 0.01579 -0.08792 0.000001000.00000 75 D29 -0.16432 -0.08183 0.000001000.00000 76 D30 0.05460 -0.09699 0.000001000.00000 77 D31 0.05260 -0.09607 0.000001000.00000 78 D32 0.00000 0.20338 0.000001000.00000 79 D33 0.00068 0.21113 0.000001000.00000 80 D34 0.01170 0.20793 0.000001000.00000 81 D35 -0.01170 0.20793 0.000001000.00000 82 D36 -0.01103 0.21568 0.000001000.00000 83 D37 0.00000 0.21248 0.000001000.00000 84 D38 -0.00068 0.21113 0.000001000.00000 85 D39 0.00000 0.21888 0.000001000.00000 86 D40 0.01103 0.21568 0.000001000.00000 87 D41 -0.05460 -0.09699 0.000001000.00000 88 D42 -0.05260 -0.09607 0.000001000.00000 RFO step: Lambda0=5.995283384D-03 Lambda=-6.49238223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224837 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60996 0.00013 0.00000 0.00070 0.00045 2.61041 R2 2.02935 -0.00010 0.00000 0.00010 0.00010 2.02944 R3 2.03455 -0.00185 0.00000 -0.00478 -0.00276 2.03178 R4 2.60996 0.00013 0.00000 0.00067 0.00045 2.61041 R5 2.03400 0.00004 0.00000 -0.00002 -0.00002 2.03398 R6 4.04655 0.00031 0.00000 -0.00191 -0.00165 4.04490 R7 2.02935 -0.00010 0.00000 0.00010 0.00010 2.02944 R8 2.03455 -0.00185 0.00000 -0.00478 -0.00276 2.03178 R9 2.60996 0.00013 0.00000 0.00070 0.00045 2.61041 R10 2.03455 -0.00185 0.00000 -0.00478 -0.00276 2.03178 R11 2.02935 -0.00010 0.00000 0.00010 0.00010 2.02944 R12 2.60996 0.00013 0.00000 0.00067 0.00045 2.61041 R13 2.03400 0.00004 0.00000 -0.00002 -0.00002 2.03398 R14 2.03455 -0.00185 0.00000 -0.00478 -0.00276 2.03178 R15 2.02935 -0.00010 0.00000 0.00010 0.00010 2.02944 R16 4.04655 0.00031 0.00000 -0.00191 -0.00165 4.04490 A1 2.08866 -0.00003 0.00000 -0.00011 -0.00017 2.08849 A2 2.07234 0.00017 0.00000 0.00254 0.00132 2.07366 A3 2.00667 -0.00027 0.00000 -0.00516 -0.00338 2.00329 A4 2.12486 -0.00012 0.00000 -0.00108 -0.00033 2.12453 A5 2.05018 0.00004 0.00000 0.00001 -0.00042 2.04976 A6 2.05018 0.00004 0.00000 -0.00004 -0.00042 2.04976 A7 1.80295 0.00006 0.00000 0.00073 0.00075 1.80369 A8 2.08866 -0.00003 0.00000 0.00002 -0.00017 2.08849 A9 2.07234 0.00017 0.00000 0.00243 0.00132 2.07366 A10 1.76034 0.00016 0.00000 0.00269 0.00244 1.76278 A11 1.59356 0.00006 0.00000 0.00174 0.00108 1.59464 A12 2.00667 -0.00027 0.00000 -0.00515 -0.00338 2.00329 A13 1.80295 0.00006 0.00000 0.00083 0.00075 1.80369 A14 1.59356 0.00006 0.00000 0.00157 0.00108 1.59464 A15 1.76034 0.00016 0.00000 0.00281 0.00244 1.76278 A16 2.07234 0.00017 0.00000 0.00254 0.00132 2.07366 A17 2.08866 -0.00003 0.00000 -0.00011 -0.00017 2.08849 A18 2.00667 -0.00027 0.00000 -0.00516 -0.00338 2.00329 A19 2.12486 -0.00012 0.00000 -0.00108 -0.00033 2.12453 A20 2.05018 0.00004 0.00000 0.00001 -0.00042 2.04976 A21 2.05018 0.00004 0.00000 -0.00004 -0.00042 2.04976 A22 2.07234 0.00017 0.00000 0.00243 0.00132 2.07366 A23 2.08866 -0.00003 0.00000 0.00002 -0.00017 2.08849 A24 2.00667 -0.00027 0.00000 -0.00515 -0.00338 2.00329 A25 1.80295 0.00006 0.00000 0.00083 0.00075 1.80369 A26 1.76034 0.00016 0.00000 0.00281 0.00244 1.76278 A27 1.59356 0.00006 0.00000 0.00157 0.00108 1.59464 A28 1.80295 0.00006 0.00000 0.00073 0.00075 1.80369 A29 1.59356 0.00006 0.00000 0.00174 0.00108 1.59464 A30 1.76034 0.00016 0.00000 0.00269 0.00244 1.76278 D1 3.06903 0.00017 0.00000 0.00243 0.00210 3.07113 D2 0.29583 0.00026 0.00000 0.00583 0.00574 0.30157 D3 -0.59510 -0.00021 0.00000 -0.00478 -0.00354 -0.59864 D4 2.91488 -0.00011 0.00000 -0.00139 0.00010 2.91498 D5 -1.13264 0.00005 0.00000 0.00047 0.00138 -1.13125 D6 -3.06903 -0.00017 0.00000 -0.00339 -0.00210 -3.07113 D7 0.59510 0.00021 0.00000 0.00376 0.00354 0.59864 D8 1.64057 -0.00005 0.00000 -0.00291 -0.00226 1.63831 D9 -0.29583 -0.00026 0.00000 -0.00677 -0.00574 -0.30157 D10 -2.91488 0.00011 0.00000 0.00037 -0.00010 -2.91498 D11 0.00000 0.00000 0.00000 0.00117 0.00000 0.00000 D12 2.09387 0.00020 0.00000 0.00440 0.00181 2.09567 D13 -2.16917 -0.00005 0.00000 -0.00021 -0.00113 -2.17030 D14 2.16917 0.00005 0.00000 0.00260 0.00113 2.17030 D15 -2.02015 0.00025 0.00000 0.00584 0.00294 -2.01721 D16 0.00000 0.00000 0.00000 0.00122 0.00000 0.00000 D17 -2.09387 -0.00020 0.00000 -0.00197 -0.00181 -2.09567 D18 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 D19 2.02015 -0.00025 0.00000 -0.00335 -0.00294 2.01721 D20 1.13264 -0.00005 0.00000 -0.00159 -0.00138 1.13125 D21 -1.64057 0.00005 0.00000 0.00180 0.00226 -1.63831 D22 -0.59510 -0.00021 0.00000 -0.00478 -0.00354 -0.59864 D23 2.91488 -0.00011 0.00000 -0.00139 0.00010 2.91498 D24 3.06903 0.00017 0.00000 0.00243 0.00210 3.07113 D25 0.29583 0.00026 0.00000 0.00583 0.00574 0.30157 D26 0.59510 0.00021 0.00000 0.00376 0.00354 0.59864 D27 -3.06903 -0.00017 0.00000 -0.00339 -0.00210 -3.07113 D28 -2.91488 0.00011 0.00000 0.00037 -0.00010 -2.91498 D29 -0.29583 -0.00026 0.00000 -0.00677 -0.00574 -0.30157 D30 1.13264 -0.00005 0.00000 -0.00159 -0.00138 1.13125 D31 -1.64057 0.00005 0.00000 0.00180 0.00226 -1.63831 D32 0.00000 0.00000 0.00000 0.00117 0.00000 0.00000 D33 -2.09387 -0.00020 0.00000 -0.00197 -0.00181 -2.09567 D34 2.16917 0.00005 0.00000 0.00260 0.00113 2.17030 D35 -2.16917 -0.00005 0.00000 -0.00021 -0.00113 -2.17030 D36 2.02015 -0.00025 0.00000 -0.00335 -0.00294 2.01721 D37 0.00000 0.00000 0.00000 0.00122 0.00000 0.00000 D38 2.09387 0.00020 0.00000 0.00440 0.00181 2.09567 D39 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 D40 -2.02015 0.00025 0.00000 0.00584 0.00294 -2.01721 D41 -1.13264 0.00005 0.00000 0.00047 0.00138 -1.13125 D42 1.64057 -0.00005 0.00000 -0.00291 -0.00226 1.63831 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.005152 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-2.726456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997693 0.426792 2.401961 2 6 0 -1.678037 0.834181 2.375142 3 6 0 -0.822840 0.460026 1.356896 4 6 0 -0.679816 -1.663226 1.587018 5 6 0 -1.492406 -1.921576 2.673816 6 6 0 -2.854669 -1.696460 2.632083 7 1 0 -3.615959 0.682760 3.241941 8 1 0 -1.235374 1.143533 3.306192 9 1 0 -1.026064 -1.963749 3.642965 10 1 0 -3.378430 -1.857835 1.707081 11 1 0 -3.445550 -1.847025 3.516124 12 1 0 -3.524880 0.316269 1.471448 13 1 0 0.212625 0.741265 1.402221 14 1 0 -1.217233 0.351533 0.362572 15 1 0 -1.070783 -1.822572 0.598206 16 1 0 0.383034 -1.788520 1.676404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381368 0.000000 3 C 2.413141 1.381368 0.000000 4 C 3.225657 2.802610 2.140470 0.000000 5 C 2.802610 2.778104 2.802610 1.381368 0.000000 6 C 2.140470 2.802610 3.225657 2.413141 1.381368 7 H 1.073936 2.128335 3.377058 4.106502 3.408050 8 H 2.106447 1.076338 2.106447 3.337978 3.140200 9 H 3.337978 3.140200 3.337978 2.106447 1.076338 10 H 2.418127 3.253397 3.467874 2.708285 2.120313 11 H 2.571415 3.408050 4.106502 3.377058 2.128335 12 H 1.075173 2.120313 2.708285 3.467874 3.253397 13 H 3.377058 2.128335 1.073936 2.571415 3.408050 14 H 2.708285 2.120313 1.075173 2.418127 3.253397 15 H 3.467874 3.253397 2.418127 1.075173 2.120313 16 H 4.106502 3.408050 2.571415 1.073936 2.128335 6 7 8 9 10 6 C 0.000000 7 H 2.571415 0.000000 8 H 3.337978 2.425619 0.000000 9 H 2.106447 3.724565 3.132479 0.000000 10 H 1.075173 2.977723 4.019708 3.048359 0.000000 11 H 1.073936 2.550299 3.724565 2.425619 1.810320 12 H 2.418127 1.810320 3.048359 4.019708 2.191735 13 H 4.106502 4.248064 2.425619 3.724565 4.443415 14 H 3.467874 3.762228 3.048359 4.019708 3.370427 15 H 2.708285 4.443415 4.019708 3.048359 2.560484 16 H 3.377058 4.954803 3.724565 2.425619 3.762228 11 12 13 14 15 11 H 0.000000 12 H 2.977723 0.000000 13 H 4.954803 3.762228 0.000000 14 H 4.443415 2.560484 1.810320 0.000000 15 H 3.762228 3.370427 2.977723 2.191735 0.000000 16 H 4.248064 4.443415 2.550299 2.977723 1.810320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206571 1.070235 0.178303 2 6 0 0.000000 1.389052 -0.413913 3 6 0 -1.206571 1.070235 0.178303 4 6 0 -1.206571 -1.070235 0.178303 5 6 0 0.000000 -1.389052 -0.413913 6 6 0 1.206571 -1.070235 0.178303 7 1 0 2.124032 1.275150 -0.340939 8 1 0 0.000000 1.566240 -1.475567 9 1 0 0.000000 -1.566240 -1.475567 10 1 0 1.280242 -1.095867 1.250643 11 1 0 2.124032 -1.275150 -0.340939 12 1 0 1.280242 1.095867 1.250643 13 1 0 -2.124032 1.275150 -0.340939 14 1 0 -1.280242 1.095867 1.250643 15 1 0 -1.280242 -1.095867 1.250643 16 1 0 -2.124032 -1.275150 -0.340939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338302 3.7596426 2.3804839 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8270011846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602797975 A.U. after 8 cycles Convg = 0.3425D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101376 -0.000250688 -0.000669100 2 6 0.000021917 0.000328142 0.000056045 3 6 -0.000452776 -0.000256058 -0.000500244 4 6 -0.000475489 0.000081133 -0.000536790 5 6 0.000064415 -0.000302766 0.000124424 6 6 -0.000124090 0.000086503 -0.000705645 7 1 -0.000043184 0.000082663 -0.000127482 8 1 0.000022247 -0.000027130 0.000045435 9 1 0.000017799 0.000038901 0.000038278 10 1 0.000210036 0.000025178 0.000702879 11 1 -0.000030008 -0.000112930 -0.000106283 12 1 0.000201400 0.000153390 0.000688983 13 1 -0.000074598 0.000082183 -0.000112387 14 1 0.000408246 0.000156551 0.000589589 15 1 0.000416883 0.000028338 0.000603485 16 1 -0.000061422 -0.000113410 -0.000091188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705645 RMS 0.000308471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000710803 RMS 0.000162874 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 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00600 0.01425 0.01566 0.01882 0.02060 Eigenvalues --- 0.04127 0.04140 0.05312 0.05454 0.05538 Eigenvalues --- 0.06296 0.06462 0.06645 0.06895 0.07033 Eigenvalues --- 0.07877 0.07998 0.08189 0.08284 0.08702 Eigenvalues --- 0.09834 0.10518 0.12275 0.14962 0.14984 Eigenvalues --- 0.15904 0.19262 0.23648 0.35910 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36783 0.39332 0.39376 0.41514 Eigenvalues --- 0.43177 0.451521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01142 0.00988 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00463 -0.00463 -0.00920 0.01142 -0.00988 A10 A11 A12 A13 A14 1 -0.01056 0.01420 0.00123 0.00920 -0.01420 A15 A16 A17 A18 A19 1 0.01056 0.00988 -0.01142 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00463 -0.00463 -0.00988 0.01142 0.00123 A25 A26 A27 A28 A29 1 0.00920 0.01056 -0.01420 -0.00920 0.01420 A30 D1 D2 D3 D4 1 -0.01056 -0.08282 -0.08188 -0.08886 -0.08792 D5 D6 D7 D8 D9 1 -0.09700 -0.08282 -0.08886 -0.09606 -0.08188 D10 D11 D12 D13 D14 1 -0.08792 0.20343 0.21115 0.20792 0.20792 D15 D16 D17 D18 D19 1 0.21564 0.21241 0.21115 0.21886 0.21564 D20 D21 D22 D23 D24 1 -0.09700 -0.09606 -0.08886 -0.08792 -0.08282 D25 D26 D27 D28 D29 1 -0.08188 -0.08886 -0.08282 -0.08792 -0.08188 D30 D31 D32 D33 D34 1 -0.09700 -0.09606 0.20343 0.21115 0.20792 D35 D36 D37 D38 D39 1 0.20792 0.21564 0.21241 0.21115 0.21886 D40 D41 D42 1 0.21564 -0.09700 -0.09606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00600 2 R2 0.00417 0.00000 0.00000 0.01425 3 R3 0.00346 0.00000 -0.00001 0.01566 4 R4 -0.06461 -0.00308 -0.00014 0.01882 5 R5 0.00000 0.00000 0.00000 0.02060 6 R6 0.57944 0.00000 0.00000 0.04127 7 R7 -0.00417 0.00000 0.00000 0.04140 8 R8 -0.00346 0.00000 0.00000 0.05312 9 R9 -0.06461 0.00308 0.00023 0.05454 10 R10 -0.00346 0.00000 0.00000 0.05538 11 R11 -0.00417 0.00000 0.00000 0.06296 12 R12 0.06461 -0.00308 0.00000 0.06462 13 R13 0.00000 0.00000 0.00000 0.06645 14 R14 0.00346 0.00000 0.00000 0.06895 15 R15 0.00417 0.00000 0.00026 0.07033 16 R16 -0.57944 0.00000 0.00000 0.07877 17 A1 -0.04588 -0.01142 0.00001 0.07998 18 A2 -0.02032 0.00988 0.00000 0.08189 19 A3 -0.01821 -0.00123 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.00991 0.00463 0.00000 0.09834 22 A6 0.00991 -0.00463 0.00009 0.10518 23 A7 -0.10820 -0.00920 0.00023 0.12275 24 A8 0.04588 0.01142 0.00000 0.14962 25 A9 0.02032 -0.00988 0.00000 0.14984 26 A10 -0.04615 -0.01056 0.00000 0.15904 27 A11 -0.00899 0.01420 0.00000 0.19262 28 A12 0.01821 0.00123 -0.00003 0.23648 29 A13 -0.10820 0.00920 0.00041 0.35910 30 A14 -0.00899 -0.01420 0.00000 0.36030 31 A15 -0.04615 0.01056 0.00000 0.36030 32 A16 0.02032 0.00988 0.00000 0.36030 33 A17 0.04588 -0.01142 0.00000 0.36062 34 A18 0.01821 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00991 0.00463 0.00000 0.36368 37 A21 -0.00991 -0.00463 -0.00066 0.36783 38 A22 -0.02032 -0.00988 -0.00121 0.39332 39 A23 -0.04588 0.01142 0.00000 0.39376 40 A24 -0.01821 0.00123 0.00000 0.41514 41 A25 0.10820 0.00920 0.00000 0.43177 42 A26 0.04615 0.01056 0.00022 0.45152 43 A27 0.00899 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00920 0.000001000.00000 45 A29 0.00899 0.01420 0.000001000.00000 46 A30 0.04615 -0.01056 0.000001000.00000 47 D1 0.16624 -0.08282 0.000001000.00000 48 D2 0.16423 -0.08188 0.000001000.00000 49 D3 -0.01381 -0.08886 0.000001000.00000 50 D4 -0.01582 -0.08792 0.000001000.00000 51 D5 0.05458 -0.09700 0.000001000.00000 52 D6 0.16624 -0.08282 0.000001000.00000 53 D7 -0.01381 -0.08886 0.000001000.00000 54 D8 0.05257 -0.09606 0.000001000.00000 55 D9 0.16423 -0.08188 0.000001000.00000 56 D10 -0.01582 -0.08792 0.000001000.00000 57 D11 0.00000 0.20343 0.000001000.00000 58 D12 0.00072 0.21115 0.000001000.00000 59 D13 0.01184 0.20792 0.000001000.00000 60 D14 -0.01184 0.20792 0.000001000.00000 61 D15 -0.01112 0.21564 0.000001000.00000 62 D16 0.00000 0.21241 0.000001000.00000 63 D17 -0.00072 0.21115 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.01112 0.21564 0.000001000.00000 66 D20 -0.05458 -0.09700 0.000001000.00000 67 D21 -0.05257 -0.09606 0.000001000.00000 68 D22 0.01381 -0.08886 0.000001000.00000 69 D23 0.01582 -0.08792 0.000001000.00000 70 D24 -0.16624 -0.08282 0.000001000.00000 71 D25 -0.16423 -0.08188 0.000001000.00000 72 D26 0.01381 -0.08886 0.000001000.00000 73 D27 -0.16624 -0.08282 0.000001000.00000 74 D28 0.01582 -0.08792 0.000001000.00000 75 D29 -0.16423 -0.08188 0.000001000.00000 76 D30 0.05458 -0.09700 0.000001000.00000 77 D31 0.05257 -0.09606 0.000001000.00000 78 D32 0.00000 0.20343 0.000001000.00000 79 D33 0.00072 0.21115 0.000001000.00000 80 D34 0.01184 0.20792 0.000001000.00000 81 D35 -0.01184 0.20792 0.000001000.00000 82 D36 -0.01112 0.21564 0.000001000.00000 83 D37 0.00000 0.21241 0.000001000.00000 84 D38 -0.00072 0.21115 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.01112 0.21564 0.000001000.00000 87 D41 -0.05458 -0.09700 0.000001000.00000 88 D42 -0.05257 -0.09606 0.000001000.00000 RFO step: Lambda0=5.995401541D-03 Lambda=-9.12570380D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080030 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00002 0.00000 0.00006 -0.00001 2.61040 R2 2.02944 -0.00006 0.00000 -0.00002 -0.00002 2.02943 R3 2.03178 -0.00071 0.00000 -0.00175 -0.00120 2.03058 R4 2.61041 -0.00002 0.00000 0.00005 -0.00001 2.61040 R5 2.03398 0.00004 0.00000 0.00008 0.00008 2.03406 R6 4.04490 0.00014 0.00000 -0.00088 -0.00081 4.04410 R7 2.02944 -0.00006 0.00000 -0.00002 -0.00002 2.02943 R8 2.03178 -0.00071 0.00000 -0.00175 -0.00120 2.03058 R9 2.61041 -0.00002 0.00000 0.00006 -0.00001 2.61040 R10 2.03178 -0.00071 0.00000 -0.00175 -0.00120 2.03058 R11 2.02944 -0.00006 0.00000 -0.00002 -0.00002 2.02943 R12 2.61041 -0.00002 0.00000 0.00005 -0.00001 2.61040 R13 2.03398 0.00004 0.00000 0.00008 0.00008 2.03406 R14 2.03178 -0.00071 0.00000 -0.00175 -0.00120 2.03058 R15 2.02944 -0.00006 0.00000 -0.00002 -0.00002 2.02943 R16 4.04490 0.00014 0.00000 -0.00088 -0.00081 4.04410 A1 2.08849 -0.00003 0.00000 -0.00045 -0.00046 2.08802 A2 2.07366 0.00006 0.00000 0.00072 0.00039 2.07405 A3 2.00329 -0.00008 0.00000 -0.00160 -0.00111 2.00218 A4 2.12453 -0.00014 0.00000 -0.00081 -0.00061 2.12393 A5 2.04976 0.00006 0.00000 0.00012 0.00000 2.04976 A6 2.04976 0.00006 0.00000 0.00010 0.00000 2.04976 A7 1.80369 0.00005 0.00000 0.00075 0.00076 1.80446 A8 2.08849 -0.00003 0.00000 -0.00041 -0.00046 2.08802 A9 2.07366 0.00006 0.00000 0.00069 0.00039 2.07405 A10 1.76278 0.00005 0.00000 0.00124 0.00117 1.76395 A11 1.59464 0.00001 0.00000 0.00054 0.00036 1.59500 A12 2.00329 -0.00008 0.00000 -0.00159 -0.00111 2.00218 A13 1.80369 0.00005 0.00000 0.00078 0.00076 1.80446 A14 1.59464 0.00001 0.00000 0.00050 0.00036 1.59500 A15 1.76278 0.00005 0.00000 0.00127 0.00117 1.76395 A16 2.07366 0.00006 0.00000 0.00072 0.00039 2.07405 A17 2.08849 -0.00003 0.00000 -0.00045 -0.00046 2.08802 A18 2.00329 -0.00008 0.00000 -0.00160 -0.00111 2.00218 A19 2.12453 -0.00014 0.00000 -0.00081 -0.00061 2.12393 A20 2.04976 0.00006 0.00000 0.00012 0.00000 2.04976 A21 2.04976 0.00006 0.00000 0.00010 0.00000 2.04976 A22 2.07366 0.00006 0.00000 0.00069 0.00039 2.07405 A23 2.08849 -0.00003 0.00000 -0.00041 -0.00046 2.08802 A24 2.00329 -0.00008 0.00000 -0.00159 -0.00111 2.00218 A25 1.80369 0.00005 0.00000 0.00078 0.00076 1.80446 A26 1.76278 0.00005 0.00000 0.00127 0.00117 1.76395 A27 1.59464 0.00001 0.00000 0.00050 0.00036 1.59500 A28 1.80369 0.00005 0.00000 0.00075 0.00076 1.80446 A29 1.59464 0.00001 0.00000 0.00054 0.00036 1.59500 A30 1.76278 0.00005 0.00000 0.00124 0.00117 1.76395 D1 3.07113 0.00005 0.00000 0.00060 0.00051 3.07164 D2 0.30157 0.00009 0.00000 0.00235 0.00232 0.30389 D3 -0.59864 -0.00009 0.00000 -0.00261 -0.00227 -0.60092 D4 2.91498 -0.00005 0.00000 -0.00087 -0.00046 2.91452 D5 -1.13125 0.00003 0.00000 0.00101 0.00126 -1.12999 D6 -3.07113 -0.00005 0.00000 -0.00086 -0.00051 -3.07164 D7 0.59864 0.00009 0.00000 0.00233 0.00227 0.60092 D8 1.63831 -0.00001 0.00000 -0.00073 -0.00055 1.63776 D9 -0.30157 -0.00009 0.00000 -0.00260 -0.00232 -0.30389 D10 -2.91498 0.00005 0.00000 0.00059 0.00046 -2.91452 D11 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D12 2.09567 0.00007 0.00000 0.00134 0.00063 2.09631 D13 -2.17030 0.00000 0.00000 -0.00003 -0.00028 -2.17058 D14 2.17030 0.00000 0.00000 0.00068 0.00028 2.17058 D15 -2.01721 0.00008 0.00000 0.00170 0.00092 -2.01629 D16 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D17 -2.09567 -0.00007 0.00000 -0.00068 -0.00063 -2.09631 D18 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D19 2.01721 -0.00008 0.00000 -0.00103 -0.00092 2.01629 D20 1.13125 -0.00003 0.00000 -0.00132 -0.00126 1.12999 D21 -1.63831 0.00001 0.00000 0.00043 0.00055 -1.63776 D22 -0.59864 -0.00009 0.00000 -0.00261 -0.00227 -0.60092 D23 2.91498 -0.00005 0.00000 -0.00087 -0.00046 2.91452 D24 3.07113 0.00005 0.00000 0.00060 0.00051 3.07164 D25 0.30157 0.00009 0.00000 0.00235 0.00232 0.30389 D26 0.59864 0.00009 0.00000 0.00233 0.00227 0.60092 D27 -3.07113 -0.00005 0.00000 -0.00086 -0.00051 -3.07164 D28 -2.91498 0.00005 0.00000 0.00059 0.00046 -2.91452 D29 -0.30157 -0.00009 0.00000 -0.00260 -0.00232 -0.30389 D30 1.13125 -0.00003 0.00000 -0.00132 -0.00126 1.12999 D31 -1.63831 0.00001 0.00000 0.00043 0.00055 -1.63776 D32 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D33 -2.09567 -0.00007 0.00000 -0.00068 -0.00063 -2.09631 D34 2.17030 0.00000 0.00000 0.00068 0.00028 2.17058 D35 -2.17030 0.00000 0.00000 -0.00003 -0.00028 -2.17058 D36 2.01721 -0.00008 0.00000 -0.00103 -0.00092 2.01629 D37 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D38 2.09567 0.00007 0.00000 0.00134 0.00063 2.09631 D39 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D40 -2.01721 0.00008 0.00000 0.00170 0.00092 -2.01629 D41 -1.13125 0.00003 0.00000 0.00101 0.00126 -1.12999 D42 1.63831 -0.00001 0.00000 -0.00073 -0.00055 1.63776 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-4.131260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997483 0.426586 2.401914 2 6 0 -1.678141 0.834968 2.374950 3 6 0 -0.823003 0.459814 1.357028 4 6 0 -0.680007 -1.663014 1.587104 5 6 0 -1.492402 -1.922393 2.673798 6 6 0 -2.854487 -1.696243 2.631990 7 1 0 -3.615912 0.683733 3.241403 8 1 0 -1.235439 1.144181 3.306077 9 1 0 -1.026041 -1.964409 3.642992 10 1 0 -3.378524 -1.857913 1.707934 11 1 0 -3.445367 -1.848075 3.515805 12 1 0 -3.524996 0.316515 1.472266 13 1 0 0.212152 0.742230 1.401933 14 1 0 -1.216528 0.351791 0.362996 15 1 0 -1.070057 -1.822637 0.598664 16 1 0 0.382697 -1.789578 1.676335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.412728 1.381364 0.000000 4 C 3.225064 2.803014 2.140043 0.000000 5 C 2.803014 2.779721 2.803014 1.381364 0.000000 6 C 2.140043 2.803014 3.225064 2.412728 1.381364 7 H 1.073928 2.128044 3.376589 4.106515 3.409305 8 H 2.106479 1.076380 2.106479 3.338220 3.141605 9 H 3.338220 3.141605 3.338220 2.106479 1.076380 10 H 2.417796 3.253894 3.467807 2.708243 2.120025 11 H 2.572049 3.409305 4.106515 3.376589 2.128044 12 H 1.074538 2.120025 2.708243 3.467807 3.253894 13 H 3.376589 2.128044 1.073928 2.572049 3.409305 14 H 2.708243 2.120025 1.074538 2.417796 3.253894 15 H 3.467807 3.253894 2.417796 1.074538 2.120025 16 H 4.106515 3.409305 2.572049 1.073928 2.128044 6 7 8 9 10 6 C 0.000000 7 H 2.572049 0.000000 8 H 3.338220 2.425458 0.000000 9 H 2.106479 3.725770 3.133798 0.000000 10 H 1.074538 2.977893 4.019881 3.047944 0.000000 11 H 1.073928 2.552339 3.725770 2.425458 1.809133 12 H 2.417796 1.809133 3.047944 4.019881 2.192061 13 H 4.106515 4.247487 2.425458 3.725770 4.443798 14 H 3.467807 3.761975 3.047944 4.019881 3.371332 15 H 2.708243 4.443798 4.019881 3.047944 2.561396 16 H 3.376589 4.955359 3.725770 2.425458 3.761975 11 12 13 14 15 11 H 0.000000 12 H 2.977893 0.000000 13 H 4.955359 3.761975 0.000000 14 H 4.443798 2.561396 1.809133 0.000000 15 H 3.761975 3.371332 2.977893 2.192061 0.000000 16 H 4.247487 4.443798 2.552339 2.977893 1.809133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206364 1.070021 0.178293 2 6 0 0.000000 1.389861 -0.413785 3 6 0 -1.206364 1.070021 0.178293 4 6 0 -1.206364 -1.070021 0.178293 5 6 0 0.000000 -1.389861 -0.413785 6 6 0 1.206364 -1.070021 0.178293 7 1 0 2.123744 1.276169 -0.340589 8 1 0 0.000000 1.566899 -1.475506 9 1 0 0.000000 -1.566899 -1.475506 10 1 0 1.280698 -1.096031 1.249941 11 1 0 2.123744 -1.276169 -0.340589 12 1 0 1.280698 1.096031 1.249941 13 1 0 -2.123744 1.276169 -0.340589 14 1 0 -1.280698 1.096031 1.249941 15 1 0 -1.280698 -1.096031 1.249941 16 1 0 -2.123744 -1.276169 -0.340589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352657 3.7586078 2.3802155 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8330264006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802068 A.U. after 8 cycles Convg = 0.2294D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116360 -0.000051415 -0.000216235 2 6 0.000062225 -0.000008138 0.000129236 3 6 -0.000094851 -0.000051087 -0.000226570 4 6 -0.000097521 -0.000011450 -0.000230866 5 6 0.000058734 0.000043691 0.000123618 6 6 -0.000119030 -0.000011778 -0.000220531 7 1 -0.000034347 0.000001308 -0.000033958 8 1 -0.000001194 0.000021558 -0.000001799 9 1 0.000001700 -0.000021409 0.000002858 10 1 0.000054558 0.000016858 0.000221604 11 1 -0.000033379 -0.000013062 -0.000032400 12 1 0.000053121 0.000038181 0.000219293 13 1 -0.000005090 0.000001755 -0.000048017 14 1 0.000137061 0.000039463 0.000178958 15 1 0.000138497 0.000018141 0.000181269 16 1 -0.000004122 -0.000012615 -0.000046459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230866 RMS 0.000103360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219713 RMS 0.000053379 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 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00599 0.01424 0.01595 0.02034 0.02061 Eigenvalues --- 0.04130 0.04136 0.05312 0.05367 0.05537 Eigenvalues --- 0.06294 0.06466 0.06648 0.06897 0.07102 Eigenvalues --- 0.07873 0.07904 0.08189 0.08286 0.08703 Eigenvalues --- 0.09843 0.10556 0.11187 0.14952 0.14975 Eigenvalues --- 0.15916 0.19265 0.22905 0.35853 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36700 0.39183 0.39378 0.41514 Eigenvalues --- 0.43174 0.447141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01139 0.00986 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00465 -0.00465 -0.00918 0.01139 -0.00986 A10 A11 A12 A13 A14 1 -0.01055 0.01420 0.00123 0.00918 -0.01420 A15 A16 A17 A18 A19 1 0.01055 0.00986 -0.01139 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00465 -0.00465 -0.00986 0.01139 0.00123 A25 A26 A27 A28 A29 1 0.00918 0.01055 -0.01420 -0.00918 0.01420 A30 D1 D2 D3 D4 1 -0.01055 -0.08283 -0.08188 -0.08884 -0.08789 D5 D6 D7 D8 D9 1 -0.09698 -0.08283 -0.08884 -0.09604 -0.08188 D10 D11 D12 D13 D14 1 -0.08789 0.20349 0.21117 0.20794 0.20794 D15 D16 D17 D18 D19 1 0.21562 0.21239 0.21117 0.21886 0.21562 D20 D21 D22 D23 D24 1 -0.09698 -0.09604 -0.08884 -0.08789 -0.08283 D25 D26 D27 D28 D29 1 -0.08188 -0.08884 -0.08283 -0.08789 -0.08188 D30 D31 D32 D33 D34 1 -0.09698 -0.09604 0.20349 0.21117 0.20794 D35 D36 D37 D38 D39 1 0.20794 0.21562 0.21239 0.21117 0.21886 D40 D41 D42 1 0.21562 -0.09698 -0.09604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00307 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01424 3 R3 0.00346 0.00000 -0.00002 0.01595 4 R4 -0.06461 -0.00307 0.00001 0.02034 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57945 0.00000 0.00000 0.04130 7 R7 -0.00417 0.00000 0.00000 0.04136 8 R8 -0.00346 0.00000 0.00000 0.05312 9 R9 -0.06461 0.00307 -0.00006 0.05367 10 R10 -0.00346 0.00000 0.00000 0.05537 11 R11 -0.00417 0.00000 0.00000 0.06294 12 R12 0.06461 -0.00307 0.00000 0.06466 13 R13 0.00000 0.00000 0.00000 0.06648 14 R14 0.00346 0.00000 0.00000 0.06897 15 R15 0.00417 0.00000 0.00007 0.07102 16 R16 -0.57945 0.00000 0.00000 0.07873 17 A1 -0.04607 -0.01139 0.00002 0.07904 18 A2 -0.02045 0.00986 0.00000 0.08189 19 A3 -0.01830 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.00988 0.00465 0.00000 0.09843 22 A6 0.00988 -0.00465 0.00001 0.10556 23 A7 -0.10820 -0.00918 -0.00007 0.11187 24 A8 0.04607 0.01139 0.00000 0.14952 25 A9 0.02045 -0.00986 0.00000 0.14975 26 A10 -0.04617 -0.01055 0.00000 0.15916 27 A11 -0.00896 0.01420 0.00000 0.19265 28 A12 0.01830 0.00123 0.00002 0.22905 29 A13 -0.10820 0.00918 0.00017 0.35853 30 A14 -0.00896 -0.01420 0.00000 0.36030 31 A15 -0.04617 0.01055 0.00000 0.36030 32 A16 0.02045 0.00986 0.00000 0.36030 33 A17 0.04607 -0.01139 0.00000 0.36062 34 A18 0.01830 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00988 0.00465 0.00000 0.36368 37 A21 -0.00988 -0.00465 -0.00020 0.36700 38 A22 -0.02045 -0.00986 -0.00035 0.39183 39 A23 -0.04607 0.01139 0.00000 0.39378 40 A24 -0.01830 0.00123 0.00000 0.41514 41 A25 0.10820 0.00918 0.00000 0.43174 42 A26 0.04617 0.01055 0.00021 0.44714 43 A27 0.00896 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00918 0.000001000.00000 45 A29 0.00896 0.01420 0.000001000.00000 46 A30 0.04617 -0.01055 0.000001000.00000 47 D1 0.16618 -0.08283 0.000001000.00000 48 D2 0.16417 -0.08188 0.000001000.00000 49 D3 -0.01380 -0.08884 0.000001000.00000 50 D4 -0.01582 -0.08789 0.000001000.00000 51 D5 0.05459 -0.09698 0.000001000.00000 52 D6 0.16618 -0.08283 0.000001000.00000 53 D7 -0.01380 -0.08884 0.000001000.00000 54 D8 0.05257 -0.09604 0.000001000.00000 55 D9 0.16417 -0.08188 0.000001000.00000 56 D10 -0.01582 -0.08789 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00074 0.21117 0.000001000.00000 59 D13 0.01192 0.20794 0.000001000.00000 60 D14 -0.01192 0.20794 0.000001000.00000 61 D15 -0.01118 0.21562 0.000001000.00000 62 D16 0.00000 0.21239 0.000001000.00000 63 D17 -0.00074 0.21117 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.01118 0.21562 0.000001000.00000 66 D20 -0.05459 -0.09698 0.000001000.00000 67 D21 -0.05257 -0.09604 0.000001000.00000 68 D22 0.01380 -0.08884 0.000001000.00000 69 D23 0.01582 -0.08789 0.000001000.00000 70 D24 -0.16618 -0.08283 0.000001000.00000 71 D25 -0.16417 -0.08188 0.000001000.00000 72 D26 0.01380 -0.08884 0.000001000.00000 73 D27 -0.16618 -0.08283 0.000001000.00000 74 D28 0.01582 -0.08789 0.000001000.00000 75 D29 -0.16417 -0.08188 0.000001000.00000 76 D30 0.05459 -0.09698 0.000001000.00000 77 D31 0.05257 -0.09604 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00074 0.21117 0.000001000.00000 80 D34 0.01192 0.20794 0.000001000.00000 81 D35 -0.01192 0.20794 0.000001000.00000 82 D36 -0.01118 0.21562 0.000001000.00000 83 D37 0.00000 0.21239 0.000001000.00000 84 D38 -0.00074 0.21117 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.01118 0.21562 0.000001000.00000 87 D41 -0.05459 -0.09698 0.000001000.00000 88 D42 -0.05257 -0.09604 0.000001000.00000 RFO step: Lambda0=5.993211258D-03 Lambda=-8.11201495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039943 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.00010 0.00000 0.00021 0.00032 2.61072 R2 2.02943 -0.00001 0.00000 0.00002 0.00002 2.02945 R3 2.03058 -0.00022 0.00000 -0.00056 -0.00137 2.02921 R4 2.61040 0.00010 0.00000 0.00023 0.00032 2.61072 R5 2.03406 0.00000 0.00000 -0.00005 -0.00005 2.03402 R6 4.04410 0.00000 0.00000 -0.00036 -0.00046 4.04363 R7 2.02943 -0.00001 0.00000 0.00002 0.00002 2.02945 R8 2.03058 -0.00022 0.00000 -0.00056 -0.00137 2.02921 R9 2.61040 0.00010 0.00000 0.00021 0.00032 2.61072 R10 2.03058 -0.00022 0.00000 -0.00056 -0.00137 2.02921 R11 2.02943 -0.00001 0.00000 0.00002 0.00002 2.02945 R12 2.61040 0.00010 0.00000 0.00023 0.00032 2.61072 R13 2.03406 0.00000 0.00000 -0.00005 -0.00005 2.03402 R14 2.03058 -0.00022 0.00000 -0.00056 -0.00137 2.02921 R15 2.02943 -0.00001 0.00000 0.00002 0.00002 2.02945 R16 4.04410 0.00000 0.00000 -0.00036 -0.00046 4.04363 A1 2.08802 0.00001 0.00000 0.00008 0.00010 2.08812 A2 2.07405 0.00002 0.00000 0.00023 0.00073 2.07478 A3 2.00218 -0.00004 0.00000 -0.00049 -0.00121 2.00096 A4 2.12393 -0.00001 0.00000 0.00008 -0.00022 2.12370 A5 2.04976 0.00001 0.00000 -0.00006 0.00012 2.04988 A6 2.04976 0.00001 0.00000 -0.00003 0.00012 2.04988 A7 1.80446 -0.00001 0.00000 0.00000 -0.00001 1.80445 A8 2.08802 0.00001 0.00000 0.00002 0.00010 2.08812 A9 2.07405 0.00002 0.00000 0.00028 0.00073 2.07478 A10 1.76395 0.00000 0.00000 0.00021 0.00031 1.76427 A11 1.59500 0.00001 0.00000 0.00014 0.00040 1.59541 A12 2.00218 -0.00004 0.00000 -0.00049 -0.00121 2.00096 A13 1.80446 -0.00001 0.00000 -0.00004 -0.00001 1.80445 A14 1.59500 0.00001 0.00000 0.00020 0.00040 1.59541 A15 1.76395 0.00000 0.00000 0.00017 0.00031 1.76427 A16 2.07405 0.00002 0.00000 0.00023 0.00073 2.07478 A17 2.08802 0.00001 0.00000 0.00008 0.00010 2.08812 A18 2.00218 -0.00004 0.00000 -0.00049 -0.00121 2.00096 A19 2.12393 -0.00001 0.00000 0.00008 -0.00022 2.12370 A20 2.04976 0.00001 0.00000 -0.00006 0.00012 2.04988 A21 2.04976 0.00001 0.00000 -0.00003 0.00012 2.04988 A22 2.07405 0.00002 0.00000 0.00028 0.00073 2.07478 A23 2.08802 0.00001 0.00000 0.00002 0.00010 2.08812 A24 2.00218 -0.00004 0.00000 -0.00049 -0.00121 2.00096 A25 1.80446 -0.00001 0.00000 -0.00004 -0.00001 1.80445 A26 1.76395 0.00000 0.00000 0.00017 0.00031 1.76427 A27 1.59500 0.00001 0.00000 0.00020 0.00040 1.59541 A28 1.80446 -0.00001 0.00000 0.00000 -0.00001 1.80445 A29 1.59500 0.00001 0.00000 0.00014 0.00040 1.59541 A30 1.76395 0.00000 0.00000 0.00021 0.00031 1.76427 D1 3.07164 0.00002 0.00000 0.00043 0.00057 3.07222 D2 0.30389 0.00000 0.00000 0.00046 0.00049 0.30438 D3 -0.60092 0.00000 0.00000 -0.00007 -0.00058 -0.60150 D4 2.91452 -0.00002 0.00000 -0.00005 -0.00066 2.91386 D5 -1.12999 -0.00002 0.00000 0.00023 -0.00014 -1.13013 D6 -3.07164 -0.00002 0.00000 -0.00005 -0.00057 -3.07222 D7 0.60092 0.00000 0.00000 0.00049 0.00058 0.60150 D8 1.63776 0.00000 0.00000 0.00021 -0.00006 1.63770 D9 -0.30389 0.00000 0.00000 -0.00007 -0.00049 -0.30438 D10 -2.91452 0.00002 0.00000 0.00046 0.00066 -2.91386 D11 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D12 2.09631 0.00003 0.00000 -0.00018 0.00087 2.09718 D13 -2.17058 -0.00001 0.00000 -0.00062 -0.00024 -2.17082 D14 2.17058 0.00001 0.00000 -0.00036 0.00024 2.17082 D15 -2.01629 0.00003 0.00000 -0.00006 0.00111 -2.01518 D16 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 D17 -2.09631 -0.00003 0.00000 -0.00081 -0.00087 -2.09718 D18 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D19 2.01629 -0.00003 0.00000 -0.00095 -0.00111 2.01518 D20 1.12999 0.00002 0.00000 0.00022 0.00014 1.13013 D21 -1.63776 0.00000 0.00000 0.00024 0.00006 -1.63770 D22 -0.60092 0.00000 0.00000 -0.00007 -0.00058 -0.60150 D23 2.91452 -0.00002 0.00000 -0.00005 -0.00066 2.91386 D24 3.07164 0.00002 0.00000 0.00043 0.00057 3.07222 D25 0.30389 0.00000 0.00000 0.00046 0.00049 0.30438 D26 0.60092 0.00000 0.00000 0.00049 0.00058 0.60150 D27 -3.07164 -0.00002 0.00000 -0.00005 -0.00057 -3.07222 D28 -2.91452 0.00002 0.00000 0.00046 0.00066 -2.91386 D29 -0.30389 0.00000 0.00000 -0.00007 -0.00049 -0.30438 D30 1.12999 0.00002 0.00000 0.00022 0.00014 1.13013 D31 -1.63776 0.00000 0.00000 0.00024 0.00006 -1.63770 D32 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D33 -2.09631 -0.00003 0.00000 -0.00081 -0.00087 -2.09718 D34 2.17058 0.00001 0.00000 -0.00036 0.00024 2.17082 D35 -2.17058 -0.00001 0.00000 -0.00062 -0.00024 -2.17082 D36 2.01629 -0.00003 0.00000 -0.00095 -0.00111 2.01518 D37 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 D38 2.09631 0.00003 0.00000 -0.00018 0.00087 2.09718 D39 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D40 -2.01629 0.00003 0.00000 -0.00006 0.00111 -2.01518 D41 -1.12999 -0.00002 0.00000 0.00023 -0.00014 -1.13013 D42 1.63776 0.00000 0.00000 0.00021 -0.00006 1.63770 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001849 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy= 5.445326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997660 0.426428 2.401710 2 6 0 -1.678156 0.834870 2.374916 3 6 0 -0.823048 0.459658 1.356761 4 6 0 -0.680068 -1.662926 1.586811 5 6 0 -1.492430 -1.922307 2.673744 6 6 0 -2.854680 -1.696157 2.631760 7 1 0 -3.616397 0.683857 3.240898 8 1 0 -1.235459 1.144042 3.306031 9 1 0 -1.026079 -1.964288 3.642918 10 1 0 -3.379025 -1.858149 1.708780 11 1 0 -3.445823 -1.848368 3.515345 12 1 0 -3.525535 0.316857 1.473049 13 1 0 0.212057 0.742361 1.401241 14 1 0 -1.215589 0.352155 0.363069 15 1 0 -1.069078 -1.822850 0.598800 16 1 0 0.382631 -1.789865 1.675688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381533 0.000000 3 C 2.412874 1.381533 0.000000 4 C 3.225010 2.802905 2.139797 0.000000 5 C 2.802905 2.779535 2.802905 1.381533 0.000000 6 C 2.139797 2.802905 3.225010 2.412874 1.381533 7 H 1.073937 2.128264 3.376838 4.106753 3.409544 8 H 2.106684 1.076356 2.106684 3.338151 3.141388 9 H 3.338151 3.141388 3.338151 2.106684 1.076356 10 H 2.417619 3.254081 3.468309 2.708755 2.120026 11 H 2.572106 3.409544 4.106753 3.376838 2.128264 12 H 1.073811 2.120026 2.708755 3.468309 3.254081 13 H 3.376838 2.128264 1.073937 2.572106 3.409544 14 H 2.708755 2.120026 1.073811 2.417619 3.254081 15 H 3.468309 3.254081 2.417619 1.073811 2.120026 16 H 4.106753 3.409544 2.572106 1.073937 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.572106 0.000000 8 H 3.338151 2.425876 0.000000 9 H 2.106684 3.726129 3.133536 0.000000 10 H 1.073811 2.977503 4.019855 3.047705 0.000000 11 H 1.073937 2.552759 3.726129 2.425876 1.807826 12 H 2.417619 1.807826 3.047705 4.019855 2.192643 13 H 4.106753 4.247919 2.425876 3.726129 4.444446 14 H 3.468309 3.762420 3.047705 4.019855 3.372957 15 H 2.708755 4.444446 4.019855 3.047705 2.563036 16 H 3.376838 4.955946 3.726129 2.425876 3.762420 11 12 13 14 15 11 H 0.000000 12 H 2.977503 0.000000 13 H 4.955946 3.762420 0.000000 14 H 4.444446 2.563036 1.807826 0.000000 15 H 3.762420 3.372957 2.977503 2.192643 0.000000 16 H 4.247919 4.444446 2.552759 2.977503 1.807826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206437 1.069899 0.178399 2 6 0 0.000000 1.389767 -0.413908 3 6 0 -1.206437 1.069899 0.178399 4 6 0 -1.206437 -1.069899 0.178399 5 6 0 0.000000 -1.389767 -0.413908 6 6 0 1.206437 -1.069899 0.178399 7 1 0 2.123960 1.276380 -0.340118 8 1 0 0.000000 1.566768 -1.475611 9 1 0 0.000000 -1.566768 -1.475611 10 1 0 1.281518 -1.096322 1.249255 11 1 0 2.123960 -1.276380 -0.340118 12 1 0 1.281518 1.096322 1.249255 13 1 0 -2.123960 1.276380 -0.340118 14 1 0 -1.281518 1.096322 1.249255 15 1 0 -1.281518 -1.096322 1.249255 16 1 0 -2.123960 -1.276380 -0.340118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345615 3.7591172 2.3801516 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8340711107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801675 A.U. after 8 cycles Convg = 0.1203D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146858 0.000084970 0.000291152 2 6 -0.000043496 -0.000056004 -0.000092300 3 6 0.000133454 0.000084766 0.000297593 4 6 0.000139223 -0.000000884 0.000306876 5 6 -0.000049206 0.000028757 -0.000101486 6 6 0.000152627 -0.000000679 0.000300435 7 1 0.000039089 -0.000010299 0.000050455 8 1 -0.000000136 0.000012069 0.000000100 9 1 0.000001463 -0.000011679 0.000002674 10 1 -0.000101016 -0.000023838 -0.000329758 11 1 0.000036650 0.000025912 0.000046530 12 1 -0.000098537 -0.000060651 -0.000325768 13 1 0.000015230 -0.000010664 0.000061920 14 1 -0.000191257 -0.000062068 -0.000281214 15 1 -0.000193736 -0.000025255 -0.000285204 16 1 0.000012791 0.000025548 0.000057995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329758 RMS 0.000142623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336362 RMS 0.000076568 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00599 0.01424 0.01656 0.02061 0.02250 Eigenvalues --- 0.04130 0.04135 0.05146 0.05312 0.05535 Eigenvalues --- 0.06292 0.06466 0.06507 0.06647 0.06897 Eigenvalues --- 0.07871 0.07876 0.08189 0.08286 0.08702 Eigenvalues --- 0.09844 0.10342 0.10910 0.14952 0.14975 Eigenvalues --- 0.15916 0.19263 0.21709 0.35986 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.37246 0.38335 0.39376 0.41512 Eigenvalues --- 0.43174 0.451331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01140 0.00986 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00466 -0.00466 -0.00917 0.01140 -0.00986 A10 A11 A12 A13 A14 1 -0.01054 0.01420 0.00123 0.00917 -0.01420 A15 A16 A17 A18 A19 1 0.01054 0.00986 -0.01140 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00466 -0.00466 -0.00986 0.01140 0.00123 A25 A26 A27 A28 A29 1 0.00917 0.01054 -0.01420 -0.00917 0.01420 A30 D1 D2 D3 D4 1 -0.01054 -0.08285 -0.08190 -0.08886 -0.08791 D5 D6 D7 D8 D9 1 -0.09700 -0.08285 -0.08886 -0.09605 -0.08190 D10 D11 D12 D13 D14 1 -0.08791 0.20348 0.21117 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21561 0.21237 0.21117 0.21885 0.21561 D20 D21 D22 D23 D24 1 -0.09700 -0.09605 -0.08886 -0.08791 -0.08285 D25 D26 D27 D28 D29 1 -0.08190 -0.08886 -0.08285 -0.08791 -0.08190 D30 D31 D32 D33 D34 1 -0.09700 -0.09605 0.20348 0.21117 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21561 0.21237 0.21117 0.21885 D40 D41 D42 1 0.21561 -0.09700 -0.09605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01424 3 R3 0.00346 0.00000 0.00001 0.01656 4 R4 -0.06461 -0.00308 0.00000 0.02061 5 R5 0.00000 0.00000 -0.00003 0.02250 6 R6 0.57945 0.00000 0.00000 0.04130 7 R7 -0.00417 0.00000 0.00000 0.04135 8 R8 -0.00346 0.00000 -0.00009 0.05146 9 R9 -0.06461 0.00308 0.00000 0.05312 10 R10 -0.00346 0.00000 0.00000 0.05535 11 R11 -0.00417 0.00000 0.00000 0.06292 12 R12 0.06461 -0.00308 0.00000 0.06466 13 R13 0.00000 0.00000 -0.00009 0.06507 14 R14 0.00346 0.00000 0.00000 0.06647 15 R15 0.00417 0.00000 0.00000 0.06897 16 R16 -0.57945 0.00000 0.00000 0.07871 17 A1 -0.04611 -0.01140 0.00000 0.07876 18 A2 -0.02051 0.00986 0.00000 0.08189 19 A3 -0.01831 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.00988 0.00466 0.00000 0.09844 22 A6 0.00988 -0.00466 -0.00004 0.10342 23 A7 -0.10818 -0.00917 0.00003 0.10910 24 A8 0.04611 0.01140 0.00000 0.14952 25 A9 0.02051 -0.00986 0.00000 0.14975 26 A10 -0.04616 -0.01054 0.00000 0.15916 27 A11 -0.00890 0.01420 0.00000 0.19263 28 A12 0.01831 0.00123 -0.00001 0.21709 29 A13 -0.10818 0.00917 -0.00015 0.35986 30 A14 -0.00890 -0.01420 0.00000 0.36030 31 A15 -0.04616 0.01054 0.00000 0.36030 32 A16 0.02051 0.00986 0.00000 0.36030 33 A17 0.04611 -0.01140 0.00000 0.36062 34 A18 0.01831 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00988 0.00466 0.00000 0.36368 37 A21 -0.00988 -0.00466 0.00018 0.37246 38 A22 -0.02051 -0.00986 0.00061 0.38335 39 A23 -0.04611 0.01140 0.00000 0.39376 40 A24 -0.01831 0.00123 0.00000 0.41512 41 A25 0.10818 0.00917 0.00000 0.43174 42 A26 0.04616 0.01054 -0.00027 0.45133 43 A27 0.00890 -0.01420 0.000001000.00000 44 A28 0.10818 -0.00917 0.000001000.00000 45 A29 0.00890 0.01420 0.000001000.00000 46 A30 0.04616 -0.01054 0.000001000.00000 47 D1 0.16618 -0.08285 0.000001000.00000 48 D2 0.16417 -0.08190 0.000001000.00000 49 D3 -0.01382 -0.08886 0.000001000.00000 50 D4 -0.01584 -0.08791 0.000001000.00000 51 D5 0.05460 -0.09700 0.000001000.00000 52 D6 0.16618 -0.08285 0.000001000.00000 53 D7 -0.01382 -0.08886 0.000001000.00000 54 D8 0.05258 -0.09605 0.000001000.00000 55 D9 0.16417 -0.08190 0.000001000.00000 56 D10 -0.01584 -0.08791 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 0.00074 0.21117 0.000001000.00000 59 D13 0.01193 0.20793 0.000001000.00000 60 D14 -0.01193 0.20793 0.000001000.00000 61 D15 -0.01119 0.21561 0.000001000.00000 62 D16 0.00000 0.21237 0.000001000.00000 63 D17 -0.00074 0.21117 0.000001000.00000 64 D18 0.00000 0.21885 0.000001000.00000 65 D19 0.01119 0.21561 0.000001000.00000 66 D20 -0.05460 -0.09700 0.000001000.00000 67 D21 -0.05258 -0.09605 0.000001000.00000 68 D22 0.01382 -0.08886 0.000001000.00000 69 D23 0.01584 -0.08791 0.000001000.00000 70 D24 -0.16618 -0.08285 0.000001000.00000 71 D25 -0.16417 -0.08190 0.000001000.00000 72 D26 0.01382 -0.08886 0.000001000.00000 73 D27 -0.16618 -0.08285 0.000001000.00000 74 D28 0.01584 -0.08791 0.000001000.00000 75 D29 -0.16417 -0.08190 0.000001000.00000 76 D30 0.05460 -0.09700 0.000001000.00000 77 D31 0.05258 -0.09605 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 0.00074 0.21117 0.000001000.00000 80 D34 0.01193 0.20793 0.000001000.00000 81 D35 -0.01193 0.20793 0.000001000.00000 82 D36 -0.01119 0.21561 0.000001000.00000 83 D37 0.00000 0.21237 0.000001000.00000 84 D38 -0.00074 0.21117 0.000001000.00000 85 D39 0.00000 0.21885 0.000001000.00000 86 D40 0.01119 0.21561 0.000001000.00000 87 D41 -0.05460 -0.09700 0.000001000.00000 88 D42 -0.05258 -0.09605 0.000001000.00000 RFO step: Lambda0=5.994430504D-03 Lambda=-1.62130399D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032952 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00009 0.00000 -0.00016 -0.00011 2.61061 R2 2.02945 0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.02921 0.00034 0.00000 0.00083 0.00042 2.02962 R4 2.61072 -0.00009 0.00000 -0.00015 -0.00011 2.61061 R5 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R6 4.04363 -0.00001 0.00000 0.00029 0.00023 4.04386 R7 2.02945 0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.02921 0.00034 0.00000 0.00083 0.00042 2.02962 R9 2.61072 -0.00009 0.00000 -0.00016 -0.00011 2.61061 R10 2.02921 0.00034 0.00000 0.00083 0.00042 2.02962 R11 2.02945 0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61072 -0.00009 0.00000 -0.00015 -0.00011 2.61061 R13 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R14 2.02921 0.00034 0.00000 0.00083 0.00042 2.02962 R15 2.02945 0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04363 -0.00001 0.00000 0.00029 0.00023 4.04386 A1 2.08812 -0.00001 0.00000 -0.00003 -0.00002 2.08811 A2 2.07478 -0.00003 0.00000 -0.00040 -0.00015 2.07462 A3 2.00096 0.00005 0.00000 0.00068 0.00032 2.00128 A4 2.12370 -0.00001 0.00000 0.00013 -0.00002 2.12369 A5 2.04988 0.00000 0.00000 -0.00005 0.00004 2.04992 A6 2.04988 0.00000 0.00000 -0.00003 0.00004 2.04992 A7 1.80445 0.00001 0.00000 -0.00001 -0.00001 1.80444 A8 2.08812 -0.00001 0.00000 -0.00005 -0.00002 2.08811 A9 2.07478 -0.00003 0.00000 -0.00038 -0.00015 2.07462 A10 1.76427 -0.00001 0.00000 -0.00019 -0.00014 1.76413 A11 1.59541 -0.00002 0.00000 -0.00027 -0.00013 1.59527 A12 2.00096 0.00005 0.00000 0.00068 0.00032 2.00128 A13 1.80445 0.00001 0.00000 -0.00003 -0.00001 1.80444 A14 1.59541 -0.00002 0.00000 -0.00023 -0.00013 1.59527 A15 1.76427 -0.00001 0.00000 -0.00021 -0.00014 1.76413 A16 2.07478 -0.00003 0.00000 -0.00040 -0.00015 2.07462 A17 2.08812 -0.00001 0.00000 -0.00003 -0.00002 2.08811 A18 2.00096 0.00005 0.00000 0.00068 0.00032 2.00128 A19 2.12370 -0.00001 0.00000 0.00013 -0.00002 2.12369 A20 2.04988 0.00000 0.00000 -0.00005 0.00004 2.04992 A21 2.04988 0.00000 0.00000 -0.00003 0.00004 2.04992 A22 2.07478 -0.00003 0.00000 -0.00038 -0.00015 2.07462 A23 2.08812 -0.00001 0.00000 -0.00005 -0.00002 2.08811 A24 2.00096 0.00005 0.00000 0.00068 0.00032 2.00128 A25 1.80445 0.00001 0.00000 -0.00003 -0.00001 1.80444 A26 1.76427 -0.00001 0.00000 -0.00021 -0.00014 1.76413 A27 1.59541 -0.00002 0.00000 -0.00023 -0.00013 1.59527 A28 1.80445 0.00001 0.00000 -0.00001 -0.00001 1.80444 A29 1.59541 -0.00002 0.00000 -0.00027 -0.00013 1.59527 A30 1.76427 -0.00001 0.00000 -0.00019 -0.00014 1.76413 D1 3.07222 -0.00002 0.00000 -0.00022 -0.00015 3.07206 D2 0.30438 -0.00002 0.00000 -0.00037 -0.00035 0.30403 D3 -0.60150 0.00001 0.00000 0.00050 0.00025 -0.60125 D4 2.91386 0.00002 0.00000 0.00035 0.00005 2.91391 D5 -1.13013 0.00001 0.00000 0.00015 -0.00003 -1.13016 D6 -3.07222 0.00002 0.00000 0.00042 0.00015 -3.07206 D7 0.60150 -0.00001 0.00000 -0.00029 -0.00025 0.60125 D8 1.63770 0.00001 0.00000 0.00030 0.00017 1.63787 D9 -0.30438 0.00002 0.00000 0.00056 0.00035 -0.30403 D10 -2.91386 -0.00002 0.00000 -0.00015 -0.00005 -2.91391 D11 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D12 2.09718 -0.00003 0.00000 -0.00073 -0.00020 2.09698 D13 -2.17082 0.00001 0.00000 -0.00011 0.00008 -2.17074 D14 2.17082 -0.00001 0.00000 -0.00038 -0.00008 2.17074 D15 -2.01518 -0.00004 0.00000 -0.00087 -0.00028 -2.01546 D16 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 D17 -2.09718 0.00003 0.00000 0.00023 0.00020 -2.09698 D18 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D19 2.01518 0.00004 0.00000 0.00037 0.00028 2.01546 D20 1.13013 -0.00001 0.00000 0.00008 0.00003 1.13016 D21 -1.63770 -0.00001 0.00000 -0.00007 -0.00017 -1.63787 D22 -0.60150 0.00001 0.00000 0.00050 0.00025 -0.60125 D23 2.91386 0.00002 0.00000 0.00035 0.00005 2.91391 D24 3.07222 -0.00002 0.00000 -0.00022 -0.00015 3.07206 D25 0.30438 -0.00002 0.00000 -0.00037 -0.00035 0.30403 D26 0.60150 -0.00001 0.00000 -0.00029 -0.00025 0.60125 D27 -3.07222 0.00002 0.00000 0.00042 0.00015 -3.07206 D28 -2.91386 -0.00002 0.00000 -0.00015 -0.00005 -2.91391 D29 -0.30438 0.00002 0.00000 0.00056 0.00035 -0.30403 D30 1.13013 -0.00001 0.00000 0.00008 0.00003 1.13016 D31 -1.63770 -0.00001 0.00000 -0.00007 -0.00017 -1.63787 D32 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D33 -2.09718 0.00003 0.00000 0.00023 0.00020 -2.09698 D34 2.17082 -0.00001 0.00000 -0.00038 -0.00008 2.17074 D35 -2.17082 0.00001 0.00000 -0.00011 0.00008 -2.17074 D36 2.01518 0.00004 0.00000 0.00037 0.00028 2.01546 D37 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 D38 2.09718 -0.00003 0.00000 -0.00073 -0.00020 2.09698 D39 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D40 -2.01518 -0.00004 0.00000 -0.00087 -0.00028 -2.01546 D41 -1.13013 0.00001 0.00000 0.00015 -0.00003 -1.13016 D42 1.63770 0.00001 0.00000 0.00030 0.00017 1.63787 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-6.012577D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0738 1.0747 1.0848 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3815 1.5089 1.3162 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1398 1.5531 3.2253 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0738 1.0848 1.0747 -DE/DX = 0.0003 ! ! R9 R(4,5) 1.3815 1.5089 1.3162 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0738 1.0848 1.0747 -DE/DX = 0.0003 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3162 1.5089 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0738 1.0747 1.0848 -DE/DX = 0.0003 ! ! R15 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 3.2253 1.5531 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6406 121.8669 112.7422 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8759 121.8224 112.8492 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6467 116.3104 107.7212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6793 124.8062 124.8062 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4497 119.6772 115.5083 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4497 115.5083 119.6772 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3873 100.0 64.1384 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6406 112.7422 121.8669 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8759 112.8492 121.8224 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.085 111.1914 98.0661 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.41 112.3108 108.8313 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6467 107.7212 116.3104 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3873 100.0 64.1384 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.41 112.3108 108.8313 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.085 111.1914 98.0661 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8759 112.8492 121.8224 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6406 112.7422 121.8669 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6467 107.7212 116.3104 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6793 124.8062 124.8062 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4497 115.5083 119.6772 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4497 119.6772 115.5083 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8759 121.8224 112.8492 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6406 121.8669 112.7422 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6467 116.3104 107.7212 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3873 64.1384 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.085 98.0661 111.1914 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.41 108.8313 112.3108 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3873 64.1384 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.41 108.8313 112.3108 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.085 98.0661 111.1914 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.025 179.0909 -127.2046 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4399 0.1824 53.8461 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4631 -1.1177 -4.8758 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9518 179.9739 176.1749 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7517 -114.6366 -95.8521 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.025 127.2046 -179.0909 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4631 4.8758 1.1177 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8333 64.3127 83.0563 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4399 -53.8461 -0.1824 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9518 -176.1749 -179.9739 -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) 120.1596 119.9048 116.9875 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3791 -119.2999 -121.5923 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3791 119.2999 121.5923 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4613 -120.7953 -121.4202 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1596 -119.9048 -116.9875 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4613 120.7953 121.4202 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7517 114.6366 95.8521 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8333 -64.3127 -83.0563 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4631 -4.8758 -1.1177 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9518 176.1749 179.9739 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.025 -127.2046 179.0909 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4399 53.8461 0.1824 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4631 1.1177 4.8758 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.025 -179.0909 127.2046 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9518 -179.9739 -176.1749 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4399 -0.1824 -53.8461 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7517 95.8521 114.6366 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8333 -83.0563 -64.3127 -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) -120.1596 -116.9875 -119.9048 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3791 121.5923 119.2999 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3791 -121.5923 -119.2999 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4613 121.4202 120.7953 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1596 116.9875 119.9048 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4613 -121.4202 -120.7953 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7517 -95.8521 -114.6366 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8333 83.0563 64.3127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997660 0.426428 2.401710 2 6 0 -1.678156 0.834870 2.374916 3 6 0 -0.823048 0.459658 1.356761 4 6 0 -0.680068 -1.662926 1.586811 5 6 0 -1.492430 -1.922307 2.673744 6 6 0 -2.854680 -1.696157 2.631760 7 1 0 -3.616397 0.683857 3.240898 8 1 0 -1.235459 1.144042 3.306031 9 1 0 -1.026079 -1.964288 3.642918 10 1 0 -3.379025 -1.858149 1.708780 11 1 0 -3.445823 -1.848368 3.515345 12 1 0 -3.525535 0.316857 1.473049 13 1 0 0.212057 0.742361 1.401241 14 1 0 -1.215589 0.352155 0.363069 15 1 0 -1.069078 -1.822850 0.598800 16 1 0 0.382631 -1.789865 1.675688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381533 0.000000 3 C 2.412874 1.381533 0.000000 4 C 3.225010 2.802905 2.139797 0.000000 5 C 2.802905 2.779535 2.802905 1.381533 0.000000 6 C 2.139797 2.802905 3.225010 2.412874 1.381533 7 H 1.073937 2.128264 3.376838 4.106753 3.409544 8 H 2.106684 1.076356 2.106684 3.338151 3.141388 9 H 3.338151 3.141388 3.338151 2.106684 1.076356 10 H 2.417619 3.254081 3.468309 2.708755 2.120026 11 H 2.572106 3.409544 4.106753 3.376838 2.128264 12 H 1.073811 2.120026 2.708755 3.468309 3.254081 13 H 3.376838 2.128264 1.073937 2.572106 3.409544 14 H 2.708755 2.120026 1.073811 2.417619 3.254081 15 H 3.468309 3.254081 2.417619 1.073811 2.120026 16 H 4.106753 3.409544 2.572106 1.073937 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.572106 0.000000 8 H 3.338151 2.425876 0.000000 9 H 2.106684 3.726129 3.133536 0.000000 10 H 1.073811 2.977503 4.019855 3.047705 0.000000 11 H 1.073937 2.552759 3.726129 2.425876 1.807826 12 H 2.417619 1.807826 3.047705 4.019855 2.192643 13 H 4.106753 4.247919 2.425876 3.726129 4.444446 14 H 3.468309 3.762420 3.047705 4.019855 3.372957 15 H 2.708755 4.444446 4.019855 3.047705 2.563036 16 H 3.376838 4.955946 3.726129 2.425876 3.762420 11 12 13 14 15 11 H 0.000000 12 H 2.977503 0.000000 13 H 4.955946 3.762420 0.000000 14 H 4.444446 2.563036 1.807826 0.000000 15 H 3.762420 3.372957 2.977503 2.192643 0.000000 16 H 4.247919 4.444446 2.552759 2.977503 1.807826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206437 1.069899 0.178399 2 6 0 0.000000 1.389767 -0.413908 3 6 0 -1.206437 1.069899 0.178399 4 6 0 -1.206437 -1.069899 0.178399 5 6 0 0.000000 -1.389767 -0.413908 6 6 0 1.206437 -1.069899 0.178399 7 1 0 2.123960 1.276380 -0.340118 8 1 0 0.000000 1.566768 -1.475611 9 1 0 0.000000 -1.566768 -1.475611 10 1 0 1.281518 -1.096322 1.249255 11 1 0 2.123960 -1.276380 -0.340118 12 1 0 1.281518 1.096322 1.249255 13 1 0 -2.123960 1.276380 -0.340118 14 1 0 -1.281518 1.096322 1.249255 15 1 0 -1.281518 -1.096322 1.249255 16 1 0 -2.123960 -1.276380 -0.340118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345615 3.7591172 2.3801516 ********************************************************************** 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 -- -11.16949 -11.16893 -11.16860 -11.16832 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09237 -1.03906 -0.94473 -0.87858 Alpha occ. eigenvalues -- -0.77594 -0.72518 -0.66468 -0.62735 -0.61212 Alpha occ. eigenvalues -- -0.56360 -0.54060 -0.52291 -0.50440 -0.48521 Alpha occ. eigenvalues -- -0.47667 -0.31356 -0.29210 Alpha virt. eigenvalues -- 0.14558 0.17073 0.26441 0.28753 0.30585 Alpha virt. eigenvalues -- 0.31837 0.34073 0.35701 0.37637 0.38696 Alpha virt. eigenvalues -- 0.38928 0.42537 0.43031 0.48099 0.53553 Alpha virt. eigenvalues -- 0.59311 0.63303 0.84088 0.87172 0.96812 Alpha virt. eigenvalues -- 0.96903 0.98639 1.00476 1.01021 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09476 1.13005 1.16174 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25786 1.31740 1.32593 1.32656 Alpha virt. eigenvalues -- 1.36846 1.37311 1.37335 1.40834 1.41348 Alpha virt. eigenvalues -- 1.43897 1.46662 1.47421 1.61250 1.78544 Alpha virt. eigenvalues -- 1.84817 1.86665 1.97385 2.11062 2.63452 Alpha virt. eigenvalues -- 2.69541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342052 0.439336 -0.105807 -0.019998 -0.033015 0.081199 2 C 0.439336 5.281762 0.439336 -0.033015 -0.086078 -0.033015 3 C -0.105807 0.439336 5.342052 0.081199 -0.033015 -0.019998 4 C -0.019998 -0.033015 0.081199 5.342052 0.439336 -0.105807 5 C -0.033015 -0.086078 -0.033015 0.439336 5.281762 0.439336 6 C 0.081199 -0.033015 -0.019998 -0.105807 0.439336 5.342052 7 H 0.392437 -0.044202 0.003247 0.000120 0.000417 -0.009487 8 H -0.043477 0.407766 -0.043477 0.000475 -0.000292 0.000475 9 H 0.000475 -0.000292 0.000475 -0.043477 0.407766 -0.043477 10 H -0.016273 -0.000076 0.000332 0.000903 -0.054250 0.395174 11 H -0.009487 0.000417 0.000120 0.003247 -0.044202 0.392437 12 H 0.395174 -0.054250 0.000903 0.000332 -0.000076 -0.016273 13 H 0.003247 -0.044202 0.392437 -0.009487 0.000417 0.000120 14 H 0.000903 -0.054250 0.395174 -0.016273 -0.000076 0.000332 15 H 0.000332 -0.000076 -0.016273 0.395174 -0.054250 0.000903 16 H 0.000120 0.000417 -0.009487 0.392437 -0.044202 0.003247 7 8 9 10 11 12 1 C 0.392437 -0.043477 0.000475 -0.016273 -0.009487 0.395174 2 C -0.044202 0.407766 -0.000292 -0.000076 0.000417 -0.054250 3 C 0.003247 -0.043477 0.000475 0.000332 0.000120 0.000903 4 C 0.000120 0.000475 -0.043477 0.000903 0.003247 0.000332 5 C 0.000417 -0.000292 0.407766 -0.054250 -0.044202 -0.000076 6 C -0.009487 0.000475 -0.043477 0.395174 0.392437 -0.016273 7 H 0.468429 -0.002373 -0.000007 0.000227 -0.000082 -0.023547 8 H -0.002373 0.469755 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469755 0.002374 -0.002373 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477361 -0.023547 -0.001571 11 H -0.000082 -0.000007 -0.002373 -0.023547 0.468429 0.000227 12 H -0.023547 0.002374 -0.000006 -0.001571 0.000227 0.477361 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001740 15 H -0.000004 -0.000006 0.002374 0.001740 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000903 0.000332 0.000120 2 C -0.044202 -0.054250 -0.000076 0.000417 3 C 0.392437 0.395174 -0.016273 -0.009487 4 C -0.009487 -0.016273 0.395174 0.392437 5 C 0.000417 -0.000076 -0.054250 -0.044202 6 C 0.000120 0.000332 0.000903 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002373 10 H -0.000004 -0.000069 0.001740 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001740 -0.000069 -0.000004 13 H 0.468429 -0.023547 0.000227 -0.000082 14 H -0.023547 0.477361 -0.001571 0.000227 15 H 0.000227 -0.001571 0.477361 -0.023547 16 H -0.000082 0.000227 -0.023547 0.468429 Mulliken atomic charges: 1 1 C -0.427218 2 C -0.219577 3 C -0.427218 4 C -0.427218 5 C -0.219577 6 C -0.427218 7 H 0.214914 8 H 0.208758 9 H 0.208758 10 H 0.217714 11 H 0.214914 12 H 0.217714 13 H 0.214914 14 H 0.217714 15 H 0.217714 16 H 0.214914 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005409 2 C -0.010819 3 C 0.005409 4 C 0.005409 5 C -0.010819 6 C 0.005409 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7985 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= -35.7116 YY= -44.8199 ZZ= -36.1439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1802 YY= -5.9281 ZZ= 2.7479 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4045 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2392 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8011 YYYY= -435.1370 ZZZZ= -89.1211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4568 XXZZ= -68.2294 YYZZ= -75.9878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288340711107D+02 E-N=-9.960148381711D+02 KE= 2.312153209017D+02 Symmetry A1 KE= 7.439125594973D+01 Symmetry A2 KE= 3.974697388455D+01 Symmetry B1 KE= 4.104643049997D+01 Symmetry B2 KE= 7.603066056747D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Dec-2010|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.9976597392, 0.426427912,2.4017099755|C,-1.6781558363,0.8348697517,2.3749160303|C,- 0.8230479258,0.4596584491,1.3567607665|C,-0.6800683753,-1.6629264545,1 .586810592|C,-1.4924295344,-1.9223066651,2.673744102|C,-2.8546801886,- 1.6961569916,2.6317598011|H,-3.6163966141,0.6838573846,3.2408978926|H, -1.2354590931,1.1440423709,3.306030702|H,-1.0260786907,-1.9642880136,3 .6429175146|H,-3.3790245051,-1.8581488949,1.708780319|H,-3.4458232664, -1.8483677591,3.5153453136|H,-3.5255351781,0.3168568424,1.473049023|H, 0.2120572276,0.7423605054,1.4012409069|H,-1.2155887042,0.3521554468,0. 3630685078|H,-1.0690780312,-1.8228502905,0.5987998039|H,0.3826305753,- 1.7898646383,1.6756883279||Version=IA32W-G03RevE.01|State=1-A1|HF=-231 .6028017|RMSD=1.203e-009|RMSF=1.426e-004|Thermal=0.|Dipole=-0.026895,- 0.0079051,-0.0562217|PG=C02V [SGV(C2H2),X(C4H8)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:15:02 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Cope Rearrangement\Optimising transition states\Boat TS HF3 QST2d2.chk Charge = 0 Multiplicity = 1 C,0,-2.9976597392,0.426427912,2.4017099755 C,0,-1.6781558363,0.8348697517,2.3749160303 C,0,-0.8230479258,0.4596584491,1.3567607665 C,0,-0.6800683753,-1.6629264545,1.586810592 C,0,-1.4924295344,-1.9223066651,2.673744102 C,0,-2.8546801886,-1.6961569916,2.6317598011 H,0,-3.6163966141,0.6838573846,3.2408978926 H,0,-1.2354590931,1.1440423709,3.306030702 H,0,-1.0260786907,-1.9642880136,3.6429175146 H,0,-3.3790245051,-1.8581488949,1.708780319 H,0,-3.4458232664,-1.8483677591,3.5153453136 H,0,-3.5255351781,0.3168568424,1.473049023 H,0,0.2120572276,0.7423605054,1.4012409069 H,0,-1.2155887042,0.3521554468,0.3630685078 H,0,-1.0690780312,-1.8228502905,0.5987998039 H,0,0.3826305753,-1.7898646383,1.6756883279 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0738 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1398 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) 1.3815 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) 1.3815 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) 2.1398 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6406 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8759 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6467 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6793 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3873 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6406 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8759 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.085 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.41 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6467 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3873 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.41 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.085 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8759 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6406 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6467 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6793 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4497 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4497 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8759 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6406 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6467 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3873 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.085 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.41 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3873 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.41 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.085 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.025 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4399 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4631 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9518 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7517 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.025 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4631 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8333 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4399 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9518 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1596 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3791 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3791 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4613 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1596 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4613 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7517 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8333 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4631 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9518 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.025 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4399 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4631 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.025 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9518 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4399 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7517 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8333 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1596 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3791 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3791 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4613 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1596 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4613 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7517 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8333 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997660 0.426428 2.401710 2 6 0 -1.678156 0.834870 2.374916 3 6 0 -0.823048 0.459658 1.356761 4 6 0 -0.680068 -1.662926 1.586811 5 6 0 -1.492430 -1.922307 2.673744 6 6 0 -2.854680 -1.696157 2.631760 7 1 0 -3.616397 0.683857 3.240898 8 1 0 -1.235459 1.144042 3.306031 9 1 0 -1.026079 -1.964288 3.642918 10 1 0 -3.379025 -1.858149 1.708780 11 1 0 -3.445823 -1.848368 3.515345 12 1 0 -3.525535 0.316857 1.473049 13 1 0 0.212057 0.742361 1.401241 14 1 0 -1.215589 0.352155 0.363069 15 1 0 -1.069078 -1.822850 0.598800 16 1 0 0.382631 -1.789865 1.675688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381533 0.000000 3 C 2.412874 1.381533 0.000000 4 C 3.225010 2.802905 2.139797 0.000000 5 C 2.802905 2.779535 2.802905 1.381533 0.000000 6 C 2.139797 2.802905 3.225010 2.412874 1.381533 7 H 1.073937 2.128264 3.376838 4.106753 3.409544 8 H 2.106684 1.076356 2.106684 3.338151 3.141388 9 H 3.338151 3.141388 3.338151 2.106684 1.076356 10 H 2.417619 3.254081 3.468309 2.708755 2.120026 11 H 2.572106 3.409544 4.106753 3.376838 2.128264 12 H 1.073811 2.120026 2.708755 3.468309 3.254081 13 H 3.376838 2.128264 1.073937 2.572106 3.409544 14 H 2.708755 2.120026 1.073811 2.417619 3.254081 15 H 3.468309 3.254081 2.417619 1.073811 2.120026 16 H 4.106753 3.409544 2.572106 1.073937 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.572106 0.000000 8 H 3.338151 2.425876 0.000000 9 H 2.106684 3.726129 3.133536 0.000000 10 H 1.073811 2.977503 4.019855 3.047705 0.000000 11 H 1.073937 2.552759 3.726129 2.425876 1.807826 12 H 2.417619 1.807826 3.047705 4.019855 2.192643 13 H 4.106753 4.247919 2.425876 3.726129 4.444446 14 H 3.468309 3.762420 3.047705 4.019855 3.372957 15 H 2.708755 4.444446 4.019855 3.047705 2.563036 16 H 3.376838 4.955946 3.726129 2.425876 3.762420 11 12 13 14 15 11 H 0.000000 12 H 2.977503 0.000000 13 H 4.955946 3.762420 0.000000 14 H 4.444446 2.563036 1.807826 0.000000 15 H 3.762420 3.372957 2.977503 2.192643 0.000000 16 H 4.247919 4.444446 2.552759 2.977503 1.807826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206437 1.069899 0.178399 2 6 0 0.000000 1.389767 -0.413908 3 6 0 -1.206437 1.069899 0.178399 4 6 0 -1.206437 -1.069899 0.178399 5 6 0 0.000000 -1.389767 -0.413908 6 6 0 1.206437 -1.069899 0.178399 7 1 0 2.123960 1.276380 -0.340118 8 1 0 0.000000 1.566768 -1.475611 9 1 0 0.000000 -1.566768 -1.475611 10 1 0 1.281518 -1.096322 1.249255 11 1 0 2.123960 -1.276380 -0.340118 12 1 0 1.281518 1.096322 1.249255 13 1 0 -2.123960 1.276380 -0.340118 14 1 0 -1.281518 1.096322 1.249255 15 1 0 -1.281518 -1.096322 1.249255 16 1 0 -2.123960 -1.276380 -0.340118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345615 3.7591172 2.3801516 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8340711107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\ Module 3\Cope Rearrangement\Optimising transition states\Boat TS HF3 QST2d2.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801675 A.U. after 1 cycles Convg = 0.1598D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16949 -11.16893 -11.16860 -11.16832 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09237 -1.03906 -0.94473 -0.87858 Alpha occ. eigenvalues -- -0.77594 -0.72518 -0.66468 -0.62735 -0.61212 Alpha occ. eigenvalues -- -0.56360 -0.54060 -0.52291 -0.50440 -0.48521 Alpha occ. eigenvalues -- -0.47667 -0.31356 -0.29210 Alpha virt. eigenvalues -- 0.14558 0.17073 0.26441 0.28753 0.30585 Alpha virt. eigenvalues -- 0.31837 0.34073 0.35701 0.37637 0.38696 Alpha virt. eigenvalues -- 0.38928 0.42537 0.43031 0.48099 0.53553 Alpha virt. eigenvalues -- 0.59311 0.63303 0.84088 0.87172 0.96812 Alpha virt. eigenvalues -- 0.96903 0.98639 1.00476 1.01021 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09476 1.13005 1.16174 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25786 1.31740 1.32593 1.32656 Alpha virt. eigenvalues -- 1.36846 1.37311 1.37335 1.40834 1.41348 Alpha virt. eigenvalues -- 1.43897 1.46662 1.47421 1.61250 1.78544 Alpha virt. eigenvalues -- 1.84817 1.86665 1.97385 2.11062 2.63452 Alpha virt. eigenvalues -- 2.69541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342052 0.439336 -0.105807 -0.019998 -0.033015 0.081199 2 C 0.439336 5.281762 0.439336 -0.033015 -0.086078 -0.033015 3 C -0.105807 0.439336 5.342052 0.081199 -0.033015 -0.019998 4 C -0.019998 -0.033015 0.081199 5.342052 0.439336 -0.105807 5 C -0.033015 -0.086078 -0.033015 0.439336 5.281762 0.439336 6 C 0.081199 -0.033015 -0.019998 -0.105807 0.439336 5.342052 7 H 0.392437 -0.044202 0.003247 0.000120 0.000417 -0.009487 8 H -0.043477 0.407766 -0.043477 0.000475 -0.000292 0.000475 9 H 0.000475 -0.000292 0.000475 -0.043477 0.407766 -0.043477 10 H -0.016273 -0.000076 0.000332 0.000903 -0.054250 0.395174 11 H -0.009487 0.000417 0.000120 0.003247 -0.044202 0.392437 12 H 0.395174 -0.054250 0.000903 0.000332 -0.000076 -0.016273 13 H 0.003247 -0.044202 0.392437 -0.009487 0.000417 0.000120 14 H 0.000903 -0.054250 0.395174 -0.016273 -0.000076 0.000332 15 H 0.000332 -0.000076 -0.016273 0.395174 -0.054250 0.000903 16 H 0.000120 0.000417 -0.009487 0.392437 -0.044202 0.003247 7 8 9 10 11 12 1 C 0.392437 -0.043477 0.000475 -0.016273 -0.009487 0.395174 2 C -0.044202 0.407766 -0.000292 -0.000076 0.000417 -0.054250 3 C 0.003247 -0.043477 0.000475 0.000332 0.000120 0.000903 4 C 0.000120 0.000475 -0.043477 0.000903 0.003247 0.000332 5 C 0.000417 -0.000292 0.407766 -0.054250 -0.044202 -0.000076 6 C -0.009487 0.000475 -0.043477 0.395174 0.392437 -0.016273 7 H 0.468429 -0.002373 -0.000007 0.000227 -0.000082 -0.023547 8 H -0.002373 0.469755 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469755 0.002374 -0.002373 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477361 -0.023547 -0.001571 11 H -0.000082 -0.000007 -0.002373 -0.023547 0.468429 0.000227 12 H -0.023547 0.002374 -0.000006 -0.001571 0.000227 0.477361 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001740 15 H -0.000004 -0.000006 0.002374 0.001740 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000903 0.000332 0.000120 2 C -0.044202 -0.054250 -0.000076 0.000417 3 C 0.392437 0.395174 -0.016273 -0.009487 4 C -0.009487 -0.016273 0.395174 0.392437 5 C 0.000417 -0.000076 -0.054250 -0.044202 6 C 0.000120 0.000332 0.000903 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002373 10 H -0.000004 -0.000069 0.001740 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001740 -0.000069 -0.000004 13 H 0.468429 -0.023547 0.000227 -0.000082 14 H -0.023547 0.477361 -0.001571 0.000227 15 H 0.000227 -0.001571 0.477361 -0.023547 16 H -0.000082 0.000227 -0.023547 0.468429 Mulliken atomic charges: 1 1 C -0.427218 2 C -0.219577 3 C -0.427218 4 C -0.427218 5 C -0.219577 6 C -0.427218 7 H 0.214914 8 H 0.208758 9 H 0.208758 10 H 0.217714 11 H 0.214914 12 H 0.217714 13 H 0.214914 14 H 0.217714 15 H 0.217714 16 H 0.214914 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005409 2 C -0.010819 3 C 0.005409 4 C 0.005409 5 C -0.010819 6 C 0.005409 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064434 2 C -0.168996 3 C 0.064434 4 C 0.064434 5 C -0.168996 6 C 0.064434 7 H 0.004882 8 H 0.022929 9 H 0.022929 10 H 0.003718 11 H 0.004882 12 H 0.003718 13 H 0.004882 14 H 0.003718 15 H 0.003718 16 H 0.004882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073034 2 C -0.146067 3 C 0.073034 4 C 0.073034 5 C -0.146067 6 C 0.073034 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): = 587.7985 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= -35.7116 YY= -44.8199 ZZ= -36.1439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1802 YY= -5.9281 ZZ= 2.7479 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4045 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2392 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8011 YYYY= -435.1370 ZZZZ= -89.1211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4568 XXZZ= -68.2294 YYZZ= -75.9878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288340711107D+02 E-N=-9.960148381671D+02 KE= 2.312153208989D+02 Symmetry A1 KE= 7.439125594509D+01 Symmetry A2 KE= 3.974697388726D+01 Symmetry B1 KE= 4.104643050021D+01 Symmetry B2 KE= 7.603066056631D+01 Exact polarizability: 74.241 0.000 63.738 0.000 0.000 50.316 Approx polarizability: 74.156 0.000 59.556 0.000 0.000 47.576 Full mass-weighted force constant matrix: Low frequencies --- -840.7230 -12.0688 -11.5172 -0.0014 -0.0011 -0.0002 Low frequencies --- 5.6389 154.3778 381.8282 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1602297 6.2556144 0.3270047 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000933 -0.5076551 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 -- -840.7230 154.3777 381.8282 Red. masses -- 8.4289 2.2220 5.3797 Frc consts -- 3.5102 0.0312 0.4621 IR Inten -- 1.6350 0.0000 0.0607 Raman Activ -- 27.0300 0.1932 41.9245 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 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 B2 Frequencies -- 395.2773 441.7038 458.8027 Red. masses -- 4.5468 2.1392 1.7155 Frc consts -- 0.4186 0.2459 0.2128 IR Inten -- 0.0000 12.2794 2.7197 Raman Activ -- 21.0708 18.1618 0.6703 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 0.16 0.21 0.04 0.00 -0.08 -0.09 0.09 0.02 -0.03 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.09 0.02 -0.03 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 0.09 0.02 0.03 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 -0.09 0.02 0.03 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.04 -0.03 -0.28 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 -0.13 0.10 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.13 -0.10 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 -0.36 0.09 0.05 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 0.04 -0.03 0.28 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.36 0.09 -0.05 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.04 -0.03 -0.28 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.36 0.09 -0.05 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 0.36 0.09 0.05 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 -0.04 -0.03 0.28 7 8 9 A1 A1 A1 Frequencies -- 458.8891 493.5458 857.8772 Red. masses -- 2.1516 1.8122 1.4392 Frc consts -- 0.2669 0.2601 0.6241 IR Inten -- 0.0030 0.0423 0.1262 Raman Activ -- 1.7394 8.2566 5.1554 Depolar (P) -- 0.1192 0.1981 0.7302 Depolar (U) -- 0.2129 0.3307 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.08 0.05 -0.02 -0.04 0.00 0.01 2 6 0.00 0.14 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.05 -0.07 -0.05 -0.08 0.05 -0.02 0.04 0.00 0.01 4 6 -0.05 0.07 -0.05 -0.08 -0.05 -0.02 0.04 0.00 0.01 5 6 0.00 -0.14 0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 0.05 0.07 -0.05 0.08 -0.05 -0.02 -0.04 0.00 0.01 7 1 -0.02 0.03 -0.14 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 0.47 0.17 0.00 -0.32 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.47 0.17 0.00 0.32 0.04 0.00 0.23 -0.07 10 1 0.21 0.18 -0.06 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 -0.02 -0.03 -0.14 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.21 -0.18 -0.06 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.02 0.03 -0.14 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.21 -0.18 -0.06 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 -0.21 0.18 -0.06 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 0.02 -0.03 -0.14 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 864.5789 871.8055 885.3344 Red. masses -- 1.2622 1.4593 1.0869 Frc consts -- 0.5559 0.6535 0.5019 IR Inten -- 15.1631 71.7708 8.1949 Raman Activ -- 1.0694 6.2366 0.6878 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 0.06 -0.28 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 0.18 -0.17 0.01 11 1 0.06 0.28 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 0.18 0.17 0.01 13 1 0.06 0.28 -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 0.18 -0.17 -0.01 15 1 -0.13 -0.38 0.03 0.02 0.12 -0.02 0.18 0.17 -0.01 16 1 0.06 -0.28 -0.05 0.01 -0.38 0.04 -0.07 -0.38 0.19 13 14 15 A2 A2 A1 Frequencies -- 980.3924 1084.3526 1105.4958 Red. masses -- 1.2304 1.0420 1.8326 Frc consts -- 0.6968 0.7219 1.3196 IR Inten -- 0.0000 0.0000 2.6543 Raman Activ -- 0.7675 3.7900 7.2143 Depolar (P) -- 0.7500 0.7500 0.0464 Depolar (U) -- 0.8571 0.8571 0.0887 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 0.25 -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 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 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 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1118.3307 1130.6709 1160.3665 Red. masses -- 1.0767 1.9121 1.2532 Frc consts -- 0.7934 1.4402 0.9942 IR Inten -- 0.2032 26.6983 0.1543 Raman Activ -- 0.0001 0.1158 18.9737 Depolar (P) -- 0.7500 0.7500 0.3234 Depolar (U) -- 0.8571 0.8571 0.4887 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 0.27 -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 -0.27 -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 0.27 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 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5441 1187.3770 1197.5896 Red. masses -- 1.2204 1.2228 1.2369 Frc consts -- 0.9718 1.0157 1.0452 IR Inten -- 31.6875 0.0003 0.0000 Raman Activ -- 2.9921 5.6054 7.0101 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2597 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 -- 1217.5098 1396.1868 1402.7125 Red. masses -- 1.2725 1.4497 2.0938 Frc consts -- 1.1114 1.6649 2.4273 IR Inten -- 20.0894 3.5484 2.0999 Raman Activ -- 3.1864 7.0342 2.6142 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 -- 1417.1526 1423.4223 1583.0064 Red. masses -- 1.8777 1.3470 1.3358 Frc consts -- 2.2218 1.6080 1.9722 IR Inten -- 0.1044 0.0000 10.4012 Raman Activ -- 9.9727 8.8452 0.0153 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 -- 1599.7991 1671.3823 1686.8473 Red. masses -- 1.1984 1.2689 1.5054 Frc consts -- 1.8071 2.0885 2.5238 IR Inten -- 0.0000 0.5798 0.0542 Raman Activ -- 9.3327 3.5460 23.4008 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 -- 1687.0996 1747.1992 3302.5836 Red. masses -- 1.2400 2.8525 1.0748 Frc consts -- 2.0794 5.1306 6.9068 IR Inten -- 8.4857 0.0000 1.6345 Raman Activ -- 10.5641 22.1055 21.3904 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 -0.20 -0.04 0.12 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.10 -0.58 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.10 0.58 10 1 0.32 -0.07 -0.06 0.30 -0.02 -0.08 0.01 0.00 0.14 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.20 -0.04 -0.12 12 1 0.32 0.07 -0.06 -0.30 -0.02 0.08 -0.01 0.00 -0.14 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.20 -0.04 0.12 14 1 -0.32 0.07 -0.06 -0.30 0.02 -0.08 0.01 0.00 -0.14 15 1 -0.32 -0.07 -0.06 0.30 0.02 0.08 -0.01 0.00 0.14 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.20 -0.04 -0.12 34 35 36 A2 A1 B2 Frequencies -- 3305.5404 3307.5093 3311.2812 Red. masses -- 1.0587 1.0820 1.0714 Frc consts -- 6.8154 6.9741 6.9211 IR Inten -- 0.0000 26.9950 30.1214 Raman Activ -- 28.4586 79.7505 1.1467 Depolar (P) -- 0.7500 0.6882 0.7500 Depolar (U) -- 0.8571 0.8153 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 -0.20 -0.04 0.12 8 1 0.00 0.00 0.00 0.00 -0.11 0.65 0.00 -0.06 0.35 9 1 0.00 0.00 0.00 0.00 0.11 0.65 0.00 -0.06 -0.35 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 0.20 -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 0.20 -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 -0.20 -0.04 -0.12 37 38 39 B1 A1 A2 Frequencies -- 3319.7617 3326.8323 3381.3980 Red. masses -- 1.0557 1.0641 1.1154 Frc consts -- 6.8548 6.9387 7.5137 IR Inten -- 32.0404 0.9102 0.0000 Raman Activ -- 0.6119 362.5452 22.1071 Depolar (P) -- 0.7500 0.0765 0.7500 Depolar (U) -- 0.8571 0.1421 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 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.35 0.02 0.00 0.35 0.03 0.00 0.31 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 -0.31 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 0.31 15 1 -0.02 0.00 0.35 -0.02 0.00 0.35 0.03 0.00 -0.31 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 -- 3385.4581 3398.7973 3405.6383 Red. masses -- 1.1150 1.1140 1.1138 Frc consts -- 7.5293 7.5820 7.6110 IR Inten -- 1.2760 11.5529 40.6608 Raman Activ -- 36.2890 91.7517 94.9223 Depolar (P) -- 0.7500 0.7500 0.6346 Depolar (U) -- 0.8571 0.8571 0.7765 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 -- 397.99686 480.09708 758.24633 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) 0.21762 0.18041 0.11423 Rotational constants (GHZ): 4.53456 3.75912 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398764.7 (Joules/Mol) 95.30706 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.11 549.36 568.72 635.51 660.11 (Kelvin) 660.24 710.10 1234.29 1243.93 1254.33 1273.80 1410.56 1560.14 1590.56 1609.03 1626.78 1669.51 1672.64 1708.37 1723.06 1751.72 2008.80 2018.19 2038.96 2047.98 2277.59 2301.75 2404.74 2426.99 2427.36 2513.83 4751.68 4755.93 4758.76 4764.19 4776.39 4786.56 4865.07 4870.91 4890.11 4899.95 Zero-point correction= 0.151881 (Hartree/Particle) Thermal correction to Energy= 0.157515 Thermal correction to Enthalpy= 0.158459 Thermal correction to Gibbs Free Energy= 0.123685 Sum of electronic and zero-point Energies= -231.450920 Sum of electronic and thermal Energies= -231.445287 Sum of electronic and thermal Enthalpies= -231.444342 Sum of electronic and thermal Free Energies= -231.479116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.842 21.576 73.188 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.065 15.614 8.962 Vibration 1 0.620 1.898 2.618 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 0.769 Vibration 7 0.849 1.264 0.674 Q Log10(Q) Ln(Q) Total Bot 0.128479D-56 -56.891167 -130.996753 Total V=0 0.931778D+13 12.969313 29.862946 Vib (Bot) 0.645223D-69 -69.190290 -159.316530 Vib (Bot) 1 0.131178D+01 0.117860 0.271383 Vib (Bot) 2 0.472920D+00 -0.325212 -0.748829 Vib (Bot) 3 0.452468D+00 -0.344412 -0.793038 Vib (Bot) 4 0.390842D+00 -0.407999 -0.939451 Vib (Bot) 5 0.371088D+00 -0.430523 -0.991315 Vib (Bot) 6 0.370992D+00 -0.430635 -0.991574 Vib (Bot) 7 0.334907D+00 -0.475075 -1.093901 Vib (V=0) 0.467939D+01 0.670189 1.543168 Vib (V=0) 1 0.190384D+01 0.279630 0.643872 Vib (V=0) 2 0.118822D+01 0.074899 0.172460 Vib (V=0) 3 0.117433D+01 0.069792 0.160702 Vib (V=0) 4 0.113463D+01 0.054855 0.126308 Vib (V=0) 5 0.112266D+01 0.050249 0.115702 Vib (V=0) 6 0.112260D+01 0.050226 0.115651 Vib (V=0) 7 0.110180D+01 0.042103 0.096945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681280D+05 4.833326 11.129144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146858 0.000084971 0.000291153 2 6 -0.000043496 -0.000056004 -0.000092299 3 6 0.000133455 0.000084766 0.000297594 4 6 0.000139224 -0.000000885 0.000306877 5 6 -0.000049206 0.000028757 -0.000101486 6 6 0.000152627 -0.000000680 0.000300436 7 1 0.000039089 -0.000010299 0.000050454 8 1 -0.000000137 0.000012069 0.000000100 9 1 0.000001463 -0.000011679 0.000002673 10 1 -0.000101017 -0.000023838 -0.000329759 11 1 0.000036650 0.000025913 0.000046530 12 1 -0.000098537 -0.000060651 -0.000325769 13 1 0.000015229 -0.000010664 0.000061919 14 1 -0.000191257 -0.000062068 -0.000281215 15 1 -0.000193737 -0.000025255 -0.000285205 16 1 0.000012790 0.000025548 0.000057995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329759 RMS 0.000142623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336362 RMS 0.000076568 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07807 0.00294 0.00916 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03116 0.03760 0.03993 Eigenvalues --- 0.04922 0.04998 0.05485 0.05886 0.06443 Eigenvalues --- 0.06458 0.06624 0.06647 0.06912 0.07537 Eigenvalues --- 0.08519 0.08738 0.10152 0.13074 0.13194 Eigenvalues --- 0.14242 0.16302 0.22099 0.38552 0.38615 Eigenvalues --- 0.38967 0.39164 0.39354 0.39656 0.39793 Eigenvalues --- 0.39824 0.39907 0.40258 0.40310 0.47998 Eigenvalues --- 0.48481 0.577481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15005 0.00161 0.00366 -0.15005 0.00000 R6 R7 R8 R9 R10 1 0.55523 -0.00161 -0.00366 -0.15005 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.15005 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55523 -0.04025 -0.04821 -0.01237 0.00000 A5 A6 A7 A8 A9 1 -0.01821 0.01821 -0.09563 0.04025 0.04821 A10 A11 A12 A13 A14 1 -0.00079 -0.10161 0.01237 -0.09563 -0.10161 A15 A16 A17 A18 A19 1 -0.00079 0.04821 0.04025 0.01237 0.00000 A20 A21 A22 A23 A24 1 0.01821 -0.01821 -0.04821 -0.04025 -0.01237 A25 A26 A27 A28 A29 1 0.09563 0.00079 0.10161 0.09563 0.10161 A30 D1 D2 D3 D4 1 0.00079 0.09730 0.09359 -0.11372 -0.11743 D5 D6 D7 D8 D9 1 0.04826 0.09730 -0.11372 0.04455 0.09359 D10 D11 D12 D13 D14 1 -0.11743 0.00000 0.00484 -0.00580 0.00580 D15 D16 D17 D18 D19 1 0.01064 0.00000 -0.00484 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04826 -0.04455 0.11372 0.11743 -0.09730 D25 D26 D27 D28 D29 1 -0.09359 0.11372 -0.09730 0.11743 -0.09359 D30 D31 D32 D33 D34 1 0.04826 0.04455 0.00000 0.00484 -0.00580 D35 D36 D37 D38 D39 1 0.00580 0.01064 0.00000 -0.00484 0.00000 D40 D41 D42 1 -0.01064 -0.04826 -0.04455 Angle between quadratic step and forces= 48.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031289 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00009 0.00000 -0.00017 -0.00017 2.61055 R2 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R3 2.02921 0.00034 0.00000 0.00082 0.00082 2.03003 R4 2.61072 -0.00009 0.00000 -0.00017 -0.00017 2.61055 R5 2.03402 0.00000 0.00000 0.00003 0.00003 2.03404 R6 4.04363 -0.00001 0.00000 0.00035 0.00035 4.04398 R7 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R8 2.02921 0.00034 0.00000 0.00082 0.00082 2.03003 R9 2.61072 -0.00009 0.00000 -0.00017 -0.00017 2.61055 R10 2.02921 0.00034 0.00000 0.00082 0.00082 2.03003 R11 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R12 2.61072 -0.00009 0.00000 -0.00017 -0.00017 2.61055 R13 2.03402 0.00000 0.00000 0.00003 0.00003 2.03404 R14 2.02921 0.00034 0.00000 0.00082 0.00082 2.03003 R15 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R16 4.04363 -0.00001 0.00000 0.00035 0.00035 4.04398 A1 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A2 2.07478 -0.00003 0.00000 -0.00039 -0.00039 2.07439 A3 2.00096 0.00005 0.00000 0.00069 0.00069 2.00165 A4 2.12370 -0.00001 0.00000 0.00009 0.00009 2.12379 A5 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A6 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A7 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A8 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A9 2.07478 -0.00003 0.00000 -0.00039 -0.00039 2.07439 A10 1.76427 -0.00001 0.00000 -0.00021 -0.00021 1.76406 A11 1.59541 -0.00002 0.00000 -0.00028 -0.00028 1.59512 A12 2.00096 0.00005 0.00000 0.00069 0.00069 2.00165 A13 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A14 1.59541 -0.00002 0.00000 -0.00028 -0.00028 1.59512 A15 1.76427 -0.00001 0.00000 -0.00021 -0.00021 1.76406 A16 2.07478 -0.00003 0.00000 -0.00039 -0.00039 2.07439 A17 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A18 2.00096 0.00005 0.00000 0.00069 0.00069 2.00165 A19 2.12370 -0.00001 0.00000 0.00009 0.00009 2.12379 A20 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A21 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A22 2.07478 -0.00003 0.00000 -0.00039 -0.00039 2.07439 A23 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A24 2.00096 0.00005 0.00000 0.00069 0.00069 2.00165 A25 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A26 1.76427 -0.00001 0.00000 -0.00021 -0.00021 1.76406 A27 1.59541 -0.00002 0.00000 -0.00028 -0.00028 1.59512 A28 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A29 1.59541 -0.00002 0.00000 -0.00028 -0.00028 1.59512 A30 1.76427 -0.00001 0.00000 -0.00021 -0.00021 1.76406 D1 3.07222 -0.00002 0.00000 -0.00027 -0.00027 3.07194 D2 0.30438 -0.00002 0.00000 -0.00060 -0.00060 0.30379 D3 -0.60150 0.00001 0.00000 0.00050 0.00050 -0.60100 D4 2.91386 0.00002 0.00000 0.00018 0.00018 2.91404 D5 -1.13013 0.00001 0.00000 -0.00002 -0.00002 -1.13015 D6 -3.07222 0.00002 0.00000 0.00027 0.00027 -3.07194 D7 0.60150 -0.00001 0.00000 -0.00050 -0.00050 0.60100 D8 1.63770 0.00001 0.00000 0.00031 0.00031 1.63801 D9 -0.30438 0.00002 0.00000 0.00060 0.00060 -0.30379 D10 -2.91386 -0.00002 0.00000 -0.00018 -0.00018 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09718 -0.00003 0.00000 -0.00049 -0.00049 2.09669 D13 -2.17082 0.00001 0.00000 0.00013 0.00013 -2.17070 D14 2.17082 -0.00001 0.00000 -0.00013 -0.00013 2.17070 D15 -2.01518 -0.00004 0.00000 -0.00062 -0.00062 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09718 0.00003 0.00000 0.00049 0.00049 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01518 0.00004 0.00000 0.00062 0.00062 2.01580 D20 1.13013 -0.00001 0.00000 0.00002 0.00002 1.13015 D21 -1.63770 -0.00001 0.00000 -0.00031 -0.00031 -1.63801 D22 -0.60150 0.00001 0.00000 0.00050 0.00050 -0.60100 D23 2.91386 0.00002 0.00000 0.00018 0.00018 2.91404 D24 3.07222 -0.00002 0.00000 -0.00027 -0.00027 3.07194 D25 0.30438 -0.00002 0.00000 -0.00060 -0.00060 0.30379 D26 0.60150 -0.00001 0.00000 -0.00050 -0.00050 0.60100 D27 -3.07222 0.00002 0.00000 0.00027 0.00027 -3.07194 D28 -2.91386 -0.00002 0.00000 -0.00018 -0.00018 -2.91404 D29 -0.30438 0.00002 0.00000 0.00060 0.00060 -0.30379 D30 1.13013 -0.00001 0.00000 0.00002 0.00002 1.13015 D31 -1.63770 -0.00001 0.00000 -0.00031 -0.00031 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09718 0.00003 0.00000 0.00049 0.00049 -2.09669 D34 2.17082 -0.00001 0.00000 -0.00013 -0.00013 2.17070 D35 -2.17082 0.00001 0.00000 0.00013 0.00013 -2.17070 D36 2.01518 0.00004 0.00000 0.00062 0.00062 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09718 -0.00003 0.00000 -0.00049 -0.00049 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01518 -0.00004 0.00000 -0.00062 -0.00062 -2.01580 D41 -1.13013 0.00001 0.00000 -0.00002 -0.00002 -1.13015 D42 1.63770 0.00001 0.00000 0.00031 0.00031 1.63801 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-8.151624D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0738 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0738 -DE/DX = 0.0003 ! ! R9 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0738 -DE/DX = 0.0003 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0738 -DE/DX = 0.0003 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6406 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8759 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6467 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6793 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4497 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4497 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3873 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6406 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8759 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.085 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.41 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6467 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3873 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.41 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.085 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8759 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6406 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6467 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6793 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4497 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4497 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8759 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6406 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6467 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3873 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.085 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.41 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3873 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.41 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.085 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.025 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4399 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4631 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9518 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7517 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.025 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4631 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8333 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4399 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9518 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1596 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3791 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3791 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4613 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1596 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4613 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7517 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8333 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4631 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9518 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.025 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4399 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4631 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.025 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9518 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4399 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7517 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8333 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1596 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3791 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3791 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4613 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1596 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4613 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7517 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|14-Dec-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-2.9976597392,0.426427912,2.4017099755|C,-1.6781558363,0.83486975 17,2.3749160303|C,-0.8230479258,0.4596584491,1.3567607665|C,-0.6800683 753,-1.6629264545,1.586810592|C,-1.4924295344,-1.9223066651,2.67374410 2|C,-2.8546801886,-1.6961569916,2.6317598011|H,-3.6163966141,0.6838573 846,3.2408978926|H,-1.2354590931,1.1440423709,3.306030702|H,-1.0260786 907,-1.9642880136,3.6429175146|H,-3.3790245051,-1.8581488949,1.7087803 19|H,-3.4458232664,-1.8483677591,3.5153453136|H,-3.5255351781,0.316856 8424,1.473049023|H,0.2120572276,0.7423605054,1.4012409069|H,-1.2155887 042,0.3521554468,0.3630685078|H,-1.0690780312,-1.8228502905,0.59879980 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:15:11 2010.